Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/run/10028246/Gau-18826.inp" -scrdir="/home/rzepa/run/10028246/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 18827. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 20-Mar-2017 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.3883256.cx1b/chk.chk %rwf=/var/tmp/pbs.3883256.cx1b/rwf ---------------------------------------------------------------------- # IRC=(maxpoints=120,recalc=5,calcfc,maxcycle=40,tight,cartesian,lqa,s tepsize=5) wb97xd/6-31g(d,p) ---------------------------------------------------------------------- 1/6=40,7=10,10=4,18=10,26=3,38=1,39=5,42=120,44=1,45=2,71=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,10=4,18=10,26=3,39=5,42=120,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,18=10,26=3,39=5,42=120,44=1,45=2,71=5/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.89659 1.06299 0.01815 H -1.56106 0.65844 0.30198 H -1.09085 -0.74502 0.69051 C -0.75306 -0.21056 -0.22546 C 0.76108 0.02958 0.02952 H 1.19846 0.69825 -0.71815 H 1.09225 0.3644 1.02424 H 1.20967 -0.95321 -0.14106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.050 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.896593 1.062986 0.018149 2 1 0 -1.561059 0.658441 0.301975 3 1 0 -1.090850 -0.745022 0.690511 4 6 0 -0.753057 -0.210556 -0.225461 5 6 0 0.761079 0.029580 0.029516 6 1 0 1.198458 0.698254 -0.718148 7 1 0 1.092247 0.364402 1.024244 8 1 0 1.209668 -0.953206 -0.141062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.828088 0.000000 3 H 1.938737 1.530283 0.000000 4 C 1.304553 1.298542 1.112997 0.000000 5 C 1.953441 2.421162 2.113425 1.554119 0.000000 6 H 2.250422 2.942307 3.050950 2.208413 1.094270 7 H 2.335751 2.765531 2.471459 2.301627 1.100573 8 H 2.920054 3.235833 2.455043 2.100224 1.093708 6 7 8 6 H 0.000000 7 H 1.777264 0.000000 8 H 1.749421 1.762900 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.3975784 20.1078495 18.9881315 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3861344888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.3843444746 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.34D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6108637354 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.08D-02 6.71D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 9.87D-04 1.32D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 2.32D-05 1.07D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 8.45D-08 5.31D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 3.53D-10 3.39D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.12D-12 1.88D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 2.37D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.29711 -10.29334 -0.87784 -0.74269 -0.55939 Alpha occ. eigenvalues -- -0.50105 -0.45984 -0.43797 -0.26578 Alpha virt. eigenvalues -- 0.11332 0.13456 0.21711 0.23582 0.25676 Alpha virt. eigenvalues -- 0.26031 0.33428 0.59389 0.64874 0.67389 Alpha virt. eigenvalues -- 0.67777 0.69262 0.77774 0.83376 0.94010 Alpha virt. eigenvalues -- 0.94648 0.96917 1.00535 1.02791 1.12231 Alpha virt. eigenvalues -- 1.38388 1.39158 1.50464 1.64002 1.79706 Alpha virt. eigenvalues -- 1.85801 1.91964 2.02861 2.12218 2.13912 Alpha virt. eigenvalues -- 2.15868 2.20241 2.28677 2.41238 2.43608 Alpha virt. eigenvalues -- 2.47845 2.55705 2.67743 2.70910 2.82063 Alpha virt. eigenvalues -- 2.92140 2.94848 2.95306 3.15129 3.27860 Alpha virt. eigenvalues -- 3.41446 3.54036 3.58408 3.85498 4.36279 Alpha virt. eigenvalues -- 4.63335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.561394 0.246008 -0.060697 0.076707 0.004360 -0.010119 2 H 0.246008 0.556151 0.015575 0.059869 -0.062156 0.001335 3 H -0.060697 0.015575 0.639474 0.348510 -0.049103 0.005688 4 C 0.076707 0.059869 0.348510 5.713048 0.360718 -0.035318 5 C 0.004360 -0.062156 -0.049103 0.360718 5.024736 0.390574 6 H -0.010119 0.001335 0.005688 -0.035318 0.390574 0.573664 7 H -0.007507 -0.003624 -0.007252 -0.042040 0.375262 -0.042205 8 H 0.002936 0.003565 -0.004281 -0.029532 0.389701 -0.021950 7 8 1 H -0.007507 0.002936 2 H -0.003624 0.003565 3 H -0.007252 -0.004281 4 C -0.042040 -0.029532 5 C 0.375262 0.389701 6 H -0.042205 -0.021950 7 H 0.653294 -0.032421 8 H -0.032421 0.533030 Mulliken charges: 1 1 H 0.186918 2 H 0.183277 3 H 0.112086 4 C -0.451963 5 C -0.434092 6 H 0.138330 7 H 0.106492 8 H 0.158951 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.030318 5 C -0.030318 APT charges: 1 1 H 0.188862 2 H 0.368707 3 H 0.316569 4 C -0.857295 5 C -1.095384 6 H 0.369450 7 H 0.324718 8 H 0.384373 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 0.016842 5 C -0.016842 Electronic spatial extent (au): = 112.0325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1466 Y= 1.6919 Z= 2.0251 Tot= 2.6429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8382 YY= -13.8787 ZZ= -17.3408 XY= -2.5396 XZ= -2.9444 YZ= -0.8175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5144 YY= 1.4738 ZZ= -1.9882 XY= -2.5396 XZ= -2.9444 YZ= -0.8175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3460 YYY= 1.7765 ZZZ= 3.4470 XYY= -0.0272 XXY= 3.0484 XXZ= 3.6330 XZZ= 2.5328 YZZ= 1.2614 YYZ= 0.6099 XYZ= 0.7360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.6459 YYYY= -30.9262 ZZZZ= -31.3831 XXXY= -6.1246 XXXZ= -6.7357 YYYX= -3.6567 YYYZ= -1.0306 ZZZX= -3.7677 ZZZY= -1.3162 XXYY= -19.4186 XXZZ= -22.0807 YYZZ= -10.5309 XXYZ= -0.9717 YYXZ= -1.7684 ZZXY= -0.5710 N-N= 4.138434447462D+01 E-N=-2.661737124848D+02 KE= 7.890593329241D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 29.470 -0.838 28.739 -2.484 -0.635 22.570 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000773 0.000001107 0.000002246 2 1 -0.000001534 0.000000642 0.000001618 3 1 0.000000017 -0.000001251 -0.000001551 4 6 0.000000653 -0.000000308 -0.000002149 5 6 -0.000000254 -0.000000056 0.000000122 6 1 0.000000246 0.000001624 0.000001092 7 1 0.000000116 -0.000001959 0.000000670 8 1 -0.000000018 0.000000201 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000001188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.0500 bohr. Integration on MW PES will use step size of 0.0500 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.884319 0.950633 -0.088767 2 1 0 -1.562617 0.544608 0.162080 3 1 0 -1.082374 -0.857505 0.572871 4 6 0 -0.750317 -0.324913 -0.345510 5 6 0 0.765444 -0.083358 -0.094929 6 1 0 1.203203 0.585568 -0.841822 7 1 0 1.096760 0.251217 0.900265 8 1 0 1.214218 -1.066250 -0.264187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.829379 0.000000 3 H 1.935550 1.537954 0.000000 4 C 1.308010 1.293656 1.112358 0.000000 5 C 1.947022 2.424926 2.111798 1.555208 0.000000 6 H 2.249025 2.942662 3.050849 2.211683 1.094049 7 H 2.322077 2.775479 2.466794 2.301211 1.100964 8 H 2.915895 3.238422 2.453278 2.101331 1.093674 6 7 8 6 H 0.000000 7 H 1.777073 0.000000 8 H 1.749939 1.762232 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.5141385 20.0986072 18.9683313 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3827072765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.3809173870 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.007941 -0.214311 -0.231197 Rot= 1.000000 0.000334 -0.000534 -0.000079 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6109805497 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001094709 -0.000074794 0.002765934 2 1 -0.000927075 -0.000112991 -0.003207993 3 1 0.000591163 0.000091414 0.000801807 4 6 -0.000455807 0.000033122 0.000639206 5 6 -0.000082422 0.000000014 -0.000393317 6 1 -0.000047448 0.000076692 -0.000210132 7 1 -0.000105462 -0.000023573 -0.000277495 8 1 -0.000067657 0.000010116 -0.000118010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207993 RMS 0.000956492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.05000 NET REACTION COORDINATE UP TO THIS POINT = 0.05000 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.877308 0.950924 -0.073295 2 1 0 -1.568768 0.543677 0.144364 3 1 0 -1.079083 -0.856946 0.577566 4 6 0 -0.752668 -0.325353 -0.342432 5 6 0 0.764844 -0.083206 -0.096975 6 1 0 1.202951 0.586017 -0.843045 7 1 0 1.096262 0.251096 0.898696 8 1 0 1.213771 -1.066210 -0.264879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.831470 0.000000 3 H 1.932027 1.545704 0.000000 4 C 1.310288 1.287713 1.111546 0.000000 5 C 1.940786 2.428368 2.110390 1.556189 0.000000 6 H 2.247921 2.942651 3.050894 2.214870 1.093809 7 H 2.308572 2.785140 2.462317 2.300268 1.101343 8 H 2.911726 3.240639 2.451669 2.102799 1.093628 6 7 8 6 H 0.000000 7 H 1.776855 0.000000 8 H 1.750499 1.761536 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.6902815 20.0894703 18.9511188 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3844660619 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.3826765600 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001264 -0.000006 0.000417 Rot= 1.000000 0.000315 -0.000614 0.000004 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6113300322 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002147132 -0.000258628 0.005459732 2 1 -0.001769136 -0.000321343 -0.006442053 3 1 0.001109830 0.000171038 0.001578674 4 6 -0.000911272 0.000289606 0.001439454 5 6 -0.000153097 -0.000002182 -0.000795485 6 1 -0.000093086 0.000156144 -0.000428213 7 1 -0.000194315 -0.000050140 -0.000568903 8 1 -0.000136057 0.000015505 -0.000243207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006442053 RMS 0.001906927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 0.09997 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.870645 0.950644 -0.057943 2 1 0 -1.574395 0.542507 0.126343 3 1 0 -1.076001 -0.856438 0.582123 4 6 0 -0.755099 -0.324853 -0.338606 5 6 0 0.764309 -0.083089 -0.099099 6 1 0 1.202707 0.586480 -0.844287 7 1 0 1.095777 0.250947 0.897064 8 1 0 1.213347 -1.066197 -0.265595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.834147 0.000000 3 H 1.928057 1.553441 0.000000 4 C 1.311112 1.280522 1.110542 0.000000 5 C 1.934780 2.431405 2.109235 1.557052 0.000000 6 H 2.247163 2.942168 3.051093 2.217936 1.093536 7 H 2.295306 2.794429 2.458070 2.298731 1.101722 8 H 2.907540 3.242383 2.450253 2.104686 1.093553 6 7 8 6 H 0.000000 7 H 1.776604 0.000000 8 H 1.751096 1.760814 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.9376083 20.0805427 18.9369390 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3927148631 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.3909260363 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.48D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001188 0.000463 0.000775 Rot= 1.000000 0.000298 -0.000704 0.000102 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6119126695 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003258562 -0.000472509 0.008086429 2 1 -0.002655521 -0.000655362 -0.009674098 3 1 0.001548551 0.000245095 0.002341449 4 6 -0.001320544 0.000709655 0.002353614 5 6 -0.000231495 0.000009988 -0.001186301 6 1 -0.000131687 0.000242596 -0.000658262 7 1 -0.000263786 -0.000084618 -0.000880116 8 1 -0.000204080 0.000005157 -0.000382714 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674098 RMS 0.002858020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 0.14995 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.864197 0.949946 -0.042738 2 1 0 -1.579701 0.541088 0.108158 3 1 0 -1.073137 -0.855959 0.586567 4 6 0 -0.757534 -0.323600 -0.334218 5 6 0 0.763831 -0.082996 -0.101267 6 1 0 1.202473 0.586951 -0.845548 7 1 0 1.095324 0.250779 0.895384 8 1 0 1.212941 -1.066209 -0.266340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.837783 0.000000 3 H 1.923791 1.561161 0.000000 4 C 1.310824 1.272534 1.109439 0.000000 5 C 1.928956 2.434231 2.108325 1.557789 0.000000 6 H 2.246641 2.941453 3.051449 2.220852 1.093247 7 H 2.282243 2.803527 2.454069 2.296718 1.102092 8 H 2.903340 3.243841 2.449042 2.106857 1.093461 6 7 8 6 H 0.000000 7 H 1.776327 0.000000 8 H 1.751722 1.760084 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.2366423 20.0718424 18.9254014 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4054405871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4036527161 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.52D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001100 0.000837 0.001052 Rot= 1.000000 0.000281 -0.000769 0.000178 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6127293278 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004287271 -0.000827246 0.010672652 2 1 -0.003436610 -0.001061892 -0.012960698 3 1 0.001920286 0.000317247 0.003061893 4 6 -0.001731677 0.001372253 0.003450334 5 6 -0.000285303 0.000010661 -0.001594329 6 1 -0.000165220 0.000331338 -0.000891516 7 1 -0.000325463 -0.000127145 -0.001205495 8 1 -0.000263285 -0.000015215 -0.000532840 ------------------------------------------------------------------- Cartesian Forces: Max 0.012960698 RMS 0.003815113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.19994 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.857971 0.948852 -0.027697 2 1 0 -1.584710 0.539439 0.089856 3 1 0 -1.070484 -0.855498 0.590895 4 6 0 -0.759954 -0.321629 -0.329304 5 6 0 0.763412 -0.082932 -0.103478 6 1 0 1.202251 0.587428 -0.846822 7 1 0 1.094898 0.250589 0.893662 8 1 0 1.212557 -1.066250 -0.267112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.842370 0.000000 3 H 1.919243 1.568858 0.000000 4 C 1.309464 1.263865 1.108247 0.000000 5 C 1.923332 2.436883 2.107650 1.558403 0.000000 6 H 2.246355 2.940547 3.051949 2.223614 1.092942 7 H 2.269399 2.812444 2.450302 2.294245 1.102455 8 H 2.899146 3.245053 2.448034 2.109296 1.093354 6 7 8 6 H 0.000000 7 H 1.776027 0.000000 8 H 1.752376 1.759348 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.5835869 20.0633697 18.9163179 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4223307415 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4205440897 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.55D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001004 0.001190 0.001311 Rot= 1.000000 0.000263 -0.000829 0.000251 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6137809928 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.07D-02 5.24D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.01D-03 1.34D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 2.58D-05 9.80D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.41D-08 6.40D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 3.72D-10 4.04D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.30D-12 2.42D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 3.81D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005235333 -0.001312258 0.013195952 2 1 -0.004131798 -0.001545098 -0.016270385 3 1 0.002220591 0.000388537 0.003741738 4 6 -0.002123181 0.002278840 0.004721193 5 6 -0.000315334 -0.000005554 -0.002020441 6 1 -0.000193019 0.000421512 -0.001127676 7 1 -0.000381761 -0.000178601 -0.001545285 8 1 -0.000310832 -0.000047378 -0.000695095 ------------------------------------------------------------------- Cartesian Forces: Max 0.016270385 RMS 0.004775534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.24992 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.852036 0.947308 -0.012860 2 1 0 -1.589393 0.537559 0.071468 3 1 0 -1.068066 -0.855052 0.595086 4 6 0 -0.762317 -0.318852 -0.323815 5 6 0 0.763067 -0.082921 -0.105749 6 1 0 1.202044 0.587909 -0.848107 7 1 0 1.094489 0.250376 0.891893 8 1 0 1.212213 -1.066327 -0.267916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.847763 0.000000 3 H 1.914359 1.576491 0.000000 4 C 1.306868 1.254489 1.106966 0.000000 5 C 1.917957 2.439359 2.107227 1.558850 0.000000 6 H 2.246341 2.939434 3.052596 2.226165 1.092615 7 H 2.256823 2.821133 2.446776 2.291221 1.102822 8 H 2.894979 3.246018 2.447260 2.112016 1.093215 6 7 8 6 H 0.000000 7 H 1.775696 0.000000 8 H 1.753061 1.758614 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.9847099 20.0557353 18.9102586 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4443517610 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4425666101 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.59D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000873 0.001575 0.001588 Rot= 1.000000 0.000243 -0.000895 0.000334 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6150684759 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006167262 -0.001859519 0.015644760 2 1 -0.004826124 -0.002131182 -0.019570140 3 1 0.002447208 0.000467325 0.004383409 4 6 -0.002477165 0.003373116 0.006134042 5 6 -0.000325866 -0.000020330 -0.002442322 6 1 -0.000210962 0.000513452 -0.001370555 7 1 -0.000428402 -0.000241949 -0.001904831 8 1 -0.000345952 -0.000100914 -0.000874364 ------------------------------------------------------------------- Cartesian Forces: Max 0.019570140 RMS 0.005739702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.29991 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.846218 0.945518 0.001790 2 1 0 -1.593950 0.535445 0.053070 3 1 0 -1.065840 -0.854604 0.599181 4 6 0 -0.764621 -0.315529 -0.317937 5 6 0 0.762774 -0.082928 -0.108038 6 1 0 1.201855 0.588394 -0.849402 7 1 0 1.094109 0.250141 0.890089 8 1 0 1.211890 -1.066438 -0.268754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.854338 0.000000 3 H 1.909332 1.584100 0.000000 4 C 1.303504 1.244825 1.105640 0.000000 5 C 1.912752 2.441822 2.107005 1.559197 0.000000 6 H 2.246479 2.938331 3.053371 2.228578 1.092285 7 H 2.244436 2.829781 2.443454 2.287834 1.103167 8 H 2.890842 3.246897 2.446679 2.114918 1.093080 6 7 8 6 H 0.000000 7 H 1.775346 0.000000 8 H 1.753774 1.757887 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.4171818 20.0481606 18.9058296 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4687867717 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4670033400 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.61D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000776 0.001844 0.001787 Rot= 0.999999 0.000230 -0.000937 0.000389 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6165924391 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006948042 -0.002577424 0.018000490 2 1 -0.005386368 -0.002778446 -0.022876315 3 1 0.002603640 0.000542347 0.004979352 4 6 -0.002801487 0.004768704 0.007747760 5 6 -0.000295746 -0.000089627 -0.002908530 6 1 -0.000225960 0.000602693 -0.001609754 7 1 -0.000477341 -0.000311679 -0.002268920 8 1 -0.000364780 -0.000156568 -0.001064083 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876315 RMS 0.006707588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.34990 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.840625 0.943393 0.016201 2 1 0 -1.598294 0.533097 0.034673 3 1 0 -1.063823 -0.854158 0.603155 4 6 0 -0.766844 -0.311519 -0.311579 5 6 0 0.762553 -0.082990 -0.110372 6 1 0 1.201684 0.588881 -0.850702 7 1 0 1.093745 0.249880 0.888250 8 1 0 1.211603 -1.066583 -0.269627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.861827 0.000000 3 H 1.904080 1.591636 0.000000 4 C 1.299110 1.234738 1.104260 0.000000 5 C 1.907790 2.444218 2.107005 1.559412 0.000000 6 H 2.246826 2.937155 3.054273 2.230802 1.091941 7 H 2.232312 2.838288 2.440344 2.283976 1.103510 8 H 2.886753 3.247630 2.446311 2.118050 1.092915 6 7 8 6 H 0.000000 7 H 1.774972 0.000000 8 H 1.754511 1.757169 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.8919893 20.0411408 18.9035824 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4970720535 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4952905655 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.64D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000647 0.002167 0.002021 Rot= 0.999999 0.000214 -0.000992 0.000461 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6183543107 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007693079 -0.003356839 0.020270924 2 1 -0.005964642 -0.003515505 -0.026155528 3 1 0.002685294 0.000624973 0.005535214 4 6 -0.003048516 0.006360619 0.009504688 5 6 -0.000244973 -0.000175535 -0.003384110 6 1 -0.000232377 0.000690184 -0.001851343 7 1 -0.000522757 -0.000392880 -0.002648170 8 1 -0.000365107 -0.000235016 -0.001271675 ------------------------------------------------------------------- Cartesian Forces: Max 0.026155528 RMS 0.007682465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.39989 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.835234 0.940977 0.030362 2 1 0 -1.602488 0.530517 0.016315 3 1 0 -1.062017 -0.853709 0.607006 4 6 0 -0.768949 -0.306866 -0.304769 5 6 0 0.762403 -0.083108 -0.112744 6 1 0 1.201532 0.589367 -0.852006 7 1 0 1.093396 0.249592 0.886375 8 1 0 1.211357 -1.066769 -0.270539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.870261 0.000000 3 H 1.898643 1.599096 0.000000 4 C 1.293761 1.224375 1.102842 0.000000 5 C 1.903070 2.446611 2.107220 1.559481 0.000000 6 H 2.247358 2.935979 3.055296 2.232822 1.091588 7 H 2.220447 2.846702 2.437442 2.279648 1.103850 8 H 2.882728 3.248282 2.446162 2.121376 1.092725 6 7 8 6 H 0.000000 7 H 1.774573 0.000000 8 H 1.755274 1.756466 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 77.4047691 20.0349261 18.9034262 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5288838981 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.5271045696 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.65D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000504 0.002466 0.002241 Rot= 0.999999 0.000200 -0.001042 0.000528 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6203557590 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008392705 -0.004183359 0.022458454 2 1 -0.006571252 -0.004332396 -0.029398625 3 1 0.002695225 0.000716410 0.006049958 4 6 -0.003208461 0.008129847 0.011391450 5 6 -0.000166329 -0.000286925 -0.003871305 6 1 -0.000230302 0.000774740 -0.002094025 7 1 -0.000564768 -0.000484925 -0.003039078 8 1 -0.000346818 -0.000333391 -0.001496829 ------------------------------------------------------------------- Cartesian Forces: Max 0.029398625 RMS 0.008663816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.44988 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.830033 0.938312 0.044267 2 1 0 -1.606584 0.527711 -0.001976 3 1 0 -1.060419 -0.853253 0.610734 4 6 0 -0.770904 -0.301612 -0.297538 5 6 0 0.762327 -0.083287 -0.115153 6 1 0 1.201400 0.589849 -0.853313 7 1 0 1.093060 0.249278 0.884468 8 1 0 1.211154 -1.066999 -0.271490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.879638 0.000000 3 H 1.893057 1.606478 0.000000 4 C 1.287531 1.213876 1.101401 0.000000 5 C 1.898601 2.449054 2.107643 1.559399 0.000000 6 H 2.248065 2.934861 3.056436 2.234630 1.091228 7 H 2.208844 2.855064 2.434743 2.274858 1.104185 8 H 2.878788 3.248906 2.446231 2.124864 1.092510 6 7 8 6 H 0.000000 7 H 1.774150 0.000000 8 H 1.756064 1.755782 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 77.9511142 20.0296767 18.9051943 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5638698135 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.5620928457 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.66D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000348 0.002742 0.002447 Rot= 0.999999 0.000187 -0.001088 0.000591 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6225982708 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.06D-02 5.21D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-03 1.20D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 2.50D-05 1.38D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.16D-07 6.95D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.73D-10 4.88D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.64D-12 2.78D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 5.50D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009039305 -0.005037079 0.024564326 2 1 -0.007213476 -0.005225770 -0.032598849 3 1 0.002636793 0.000817423 0.006522316 4 6 -0.003273326 0.010057505 0.013397130 5 6 -0.000057419 -0.000427394 -0.004368612 6 1 -0.000219702 0.000855310 -0.002337050 7 1 -0.000603395 -0.000587873 -0.003439646 8 1 -0.000308779 -0.000452121 -0.001739614 ------------------------------------------------------------------- Cartesian Forces: Max 0.032598849 RMS 0.009651008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.49986 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.825040 0.935423 0.057899 2 1 0 -1.610617 0.524682 -0.020170 3 1 0 -1.059036 -0.852787 0.614329 4 6 0 -0.772658 -0.295758 -0.289879 5 6 0 0.762329 -0.083543 -0.117603 6 1 0 1.201288 0.590325 -0.854621 7 1 0 1.092733 0.248935 0.882529 8 1 0 1.211002 -1.067278 -0.272483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.889907 0.000000 3 H 1.887343 1.613769 0.000000 4 C 1.280430 1.203345 1.099948 0.000000 5 C 1.894422 2.451592 2.108277 1.559134 0.000000 6 H 2.248954 2.933841 3.057687 2.236189 1.090862 7 H 2.197529 2.863390 2.432249 2.269563 1.104524 8 H 2.874966 3.249542 2.446531 2.128486 1.092259 6 7 8 6 H 0.000000 7 H 1.773704 0.000000 8 H 1.756879 1.755124 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 78.5300641 20.0259035 18.9090730 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.6021726968 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.6003982885 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.66D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000164 0.003008 0.002652 Rot= 0.999999 0.000175 -0.001134 0.000654 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6250832408 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009639227 -0.005879861 0.026601979 2 1 -0.007908755 -0.006189795 -0.035755473 3 1 0.002515345 0.000929925 0.006954518 4 6 -0.003245279 0.012095302 0.015495723 5 6 0.000084205 -0.000583983 -0.004862382 6 1 -0.000199591 0.000930400 -0.002580860 7 1 -0.000635855 -0.000703913 -0.003851869 8 1 -0.000249297 -0.000598075 -0.002001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.035755473 RMS 0.010643252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.54985 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.820200 0.932397 0.071299 2 1 0 -1.614640 0.521447 -0.038266 3 1 0 -1.057841 -0.852305 0.617810 4 6 0 -0.774237 -0.289442 -0.281887 5 6 0 0.762404 -0.083852 -0.120073 6 1 0 1.201198 0.590794 -0.855931 7 1 0 1.092423 0.248566 0.880565 8 1 0 1.210893 -1.067604 -0.273518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.901121 0.000000 3 H 1.881571 1.621005 0.000000 4 C 1.272691 1.192966 1.098499 0.000000 5 C 1.890509 2.454266 2.109095 1.558755 0.000000 6 H 2.250000 2.932973 3.059036 2.237562 1.090493 7 H 2.186473 2.871743 2.429936 2.263883 1.104848 8 H 2.871279 3.250241 2.447033 2.132217 1.091996 6 7 8 6 H 0.000000 7 H 1.773237 0.000000 8 H 1.757721 1.754493 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 79.1295416 20.0227970 18.9139512 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.6422739435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.6405022338 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.66D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000010 0.003216 0.002819 Rot= 0.999999 0.000167 -0.001168 0.000703 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6278110448 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010146969 -0.006717891 0.028558759 2 1 -0.008632266 -0.007186321 -0.038845953 3 1 0.002332675 0.001046192 0.007343804 4 6 -0.003090584 0.014233082 0.017679891 5 6 0.000253178 -0.000790978 -0.005370814 6 1 -0.000172786 0.001000912 -0.002822792 7 1 -0.000665698 -0.000828356 -0.004264860 8 1 -0.000171489 -0.000756642 -0.002278035 ------------------------------------------------------------------- Cartesian Forces: Max 0.038845953 RMS 0.011632720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.59984 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.815548 0.929246 0.084462 2 1 0 -1.618663 0.518023 -0.056251 3 1 0 -1.056837 -0.851810 0.621172 4 6 0 -0.775596 -0.282667 -0.273555 5 6 0 0.762556 -0.084234 -0.122568 6 1 0 1.201129 0.591255 -0.857241 7 1 0 1.092126 0.248168 0.878576 8 1 0 1.210833 -1.067980 -0.274594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.913180 0.000000 3 H 1.875750 1.628187 0.000000 4 C 1.264320 1.182830 1.097067 0.000000 5 C 1.886907 2.457095 2.110098 1.558232 0.000000 6 H 2.251228 2.932264 3.060482 2.238721 1.090126 7 H 2.175707 2.880121 2.427808 2.257781 1.105168 8 H 2.867761 3.251019 2.447744 2.136029 1.091705 6 7 8 6 H 0.000000 7 H 1.772752 0.000000 8 H 1.758587 1.753892 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 79.7482842 20.0208502 18.9200559 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.6843268627 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.6825579820 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.64D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000168 0.003413 0.002985 Rot= 0.999999 0.000160 -0.001203 0.000752 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6307800056 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010567815 -0.007491350 0.030447987 2 1 -0.009397526 -0.008201328 -0.041855604 3 1 0.002095568 0.001168319 0.007690105 4 6 -0.002812722 0.016386489 0.019906664 5 6 0.000449232 -0.001024725 -0.005875543 6 1 -0.000139567 0.001064222 -0.003062125 7 1 -0.000688892 -0.000963842 -0.004681395 8 1 -0.000073908 -0.000937785 -0.002570088 ------------------------------------------------------------------- Cartesian Forces: Max 0.041855604 RMS 0.012611264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.64983 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.811089 0.926019 0.097411 2 1 0 -1.622705 0.514431 -0.074125 3 1 0 -1.056016 -0.851301 0.624418 4 6 0 -0.776718 -0.275499 -0.264914 5 6 0 0.762784 -0.084691 -0.125086 6 1 0 1.201080 0.591705 -0.858551 7 1 0 1.091843 0.247742 0.876561 8 1 0 1.210822 -1.068406 -0.275715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.926040 0.000000 3 H 1.869918 1.635336 0.000000 4 C 1.255430 1.173066 1.095658 0.000000 5 C 1.883644 2.460102 2.111276 1.557571 0.000000 6 H 2.252655 2.931733 3.062017 2.239673 1.089764 7 H 2.165244 2.888546 2.425855 2.251281 1.105481 8 H 2.864451 3.251905 2.448659 2.139891 1.091386 6 7 8 6 H 0.000000 7 H 1.772247 0.000000 8 H 1.759479 1.753324 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.3800628 20.0200622 18.9271097 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7277727647 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.7260068133 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.62D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000350 0.003576 0.003136 Rot= 0.999999 0.000156 -0.001234 0.000795 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6339865123 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010885300 -0.008160977 0.032267957 2 1 -0.010169258 -0.009243279 -0.044772953 3 1 0.001809971 0.001291827 0.007995478 4 6 -0.002433096 0.018526750 0.022150969 5 6 0.000669560 -0.001284698 -0.006369220 6 1 -0.000101504 0.001119873 -0.003298110 7 1 -0.000702807 -0.001109746 -0.005098308 8 1 0.000041835 -0.001139749 -0.002875812 ------------------------------------------------------------------- Cartesian Forces: Max 0.044772953 RMS 0.013571688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.69982 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.806832 0.922769 0.110169 2 1 0 -1.626769 0.510677 -0.091892 3 1 0 -1.055370 -0.850780 0.627555 4 6 0 -0.777599 -0.267992 -0.255991 5 6 0 0.763086 -0.085222 -0.127622 6 1 0 1.201049 0.592146 -0.859863 7 1 0 1.091575 0.247287 0.874524 8 1 0 1.210860 -1.068886 -0.276879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.939652 0.000000 3 H 1.864118 1.642457 0.000000 4 C 1.246130 1.163763 1.094281 0.000000 5 C 1.880753 2.463287 2.112618 1.556790 0.000000 6 H 2.254298 2.931377 3.063638 2.240434 1.089410 7 H 2.155101 2.897020 2.424071 2.244412 1.105786 8 H 2.861394 3.252903 2.449770 2.143790 1.091042 6 7 8 6 H 0.000000 7 H 1.771725 0.000000 8 H 1.760395 1.752788 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0191322 20.0202845 18.9347705 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7720489699 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.7702860115 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.59D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000527 0.003712 0.003275 Rot= 0.999999 0.000154 -0.001262 0.000832 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6374254107 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.05D-02 5.53D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-03 1.20D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 2.27D-05 1.55D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.17D-07 8.28D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.05D-10 5.42D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.40D-12 1.83D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 3.86D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011097202 -0.008693626 0.034017237 2 1 -0.010918980 -0.010330079 -0.047585435 3 1 0.001482250 0.001412798 0.008262497 4 6 -0.001976011 0.020638221 0.024385704 5 6 0.000907911 -0.001568501 -0.006845154 6 1 -0.000060591 0.001167263 -0.003529469 7 1 -0.000704878 -0.001265352 -0.005512457 8 1 0.000173097 -0.001360724 -0.003192923 ------------------------------------------------------------------- Cartesian Forces: Max 0.047585435 RMS 0.014508185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.74980 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.802795 0.919556 0.122753 2 1 0 -1.630844 0.506751 -0.109556 3 1 0 -1.054896 -0.850248 0.630582 4 6 0 -0.778231 -0.260180 -0.246802 5 6 0 0.763460 -0.085835 -0.130173 6 1 0 1.201035 0.592574 -0.861177 7 1 0 1.091323 0.246801 0.872461 8 1 0 1.210947 -1.069419 -0.278089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.953960 0.000000 3 H 1.858401 1.649536 0.000000 4 C 1.236508 1.154976 1.092944 0.000000 5 C 1.878280 2.466632 2.114118 1.555895 0.000000 6 H 2.256184 2.931183 3.065339 2.241013 1.089071 7 H 2.145307 2.905533 2.422453 2.237188 1.106082 8 H 2.858645 3.253997 2.451074 2.147714 1.090671 6 7 8 6 H 0.000000 7 H 1.771185 0.000000 8 H 1.761338 1.752288 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.6609300 20.0215090 18.9428728 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8167796661 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.8150197325 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.55D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000704 0.003827 0.003406 Rot= 0.999999 0.000154 -0.001288 0.000867 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6410902689 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011219824 -0.009067383 0.035698982 2 1 -0.011637910 -0.011470820 -0.050283653 3 1 0.001120798 0.001528605 0.008494331 4 6 -0.001468731 0.022702751 0.026580600 5 6 0.001159643 -0.001864495 -0.007294768 6 1 -0.000019204 0.001204337 -0.003753887 7 1 -0.000691921 -0.001430983 -0.005922044 8 1 0.000317501 -0.001602012 -0.003519561 ------------------------------------------------------------------- Cartesian Forces: Max 0.050283653 RMS 0.015416524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.79979 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798948 0.916416 0.135190 2 1 0 -1.634932 0.502656 -0.127125 3 1 0 -1.054571 -0.849708 0.633516 4 6 0 -0.778656 -0.252120 -0.237397 5 6 0 0.763899 -0.086513 -0.132730 6 1 0 1.201036 0.592989 -0.862491 7 1 0 1.091093 0.246286 0.870379 8 1 0 1.211080 -1.070006 -0.279342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.968956 0.000000 3 H 1.852799 1.656587 0.000000 4 C 1.226667 1.146759 1.091664 0.000000 5 C 1.876204 2.470130 2.115758 1.554946 0.000000 6 H 2.258298 2.931150 3.067112 2.241458 1.088744 7 H 2.135845 2.914095 2.420987 2.229695 1.106362 8 H 2.856208 3.255183 2.452552 2.151684 1.090286 6 7 8 6 H 0.000000 7 H 1.770629 0.000000 8 H 1.762304 1.751821 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.2988066 20.0229336 18.9506565 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8610357644 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.8592788392 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.51D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000850 0.003921 0.003517 Rot= 0.999999 0.000154 -0.001308 0.000896 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6449738363 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011267717 -0.009278831 0.037310760 2 1 -0.012315497 -0.012671721 -0.052857153 3 1 0.000731491 0.001637079 0.008688042 4 6 -0.000919258 0.024722016 0.028721101 5 6 0.001409611 -0.002186024 -0.007717805 6 1 0.000021722 0.001234275 -0.003971883 7 1 -0.000664034 -0.001603276 -0.006321454 8 1 0.000468248 -0.001853517 -0.003851608 ------------------------------------------------------------------- Cartesian Forces: Max 0.052857153 RMS 0.016294155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.84978 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.795297 0.913394 0.147495 2 1 0 -1.639022 0.498376 -0.144599 3 1 0 -1.054393 -0.849162 0.636354 4 6 0 -0.778875 -0.243831 -0.227795 5 6 0 0.764397 -0.087262 -0.135288 6 1 0 1.201050 0.593391 -0.863806 7 1 0 1.090886 0.245739 0.868276 8 1 0 1.211255 -1.070646 -0.280638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.984596 0.000000 3 H 1.847353 1.663591 0.000000 4 C 1.216668 1.139143 1.090453 0.000000 5 C 1.874547 2.473758 2.117527 1.553949 0.000000 6 H 2.260649 2.931261 3.068951 2.241775 1.088437 7 H 2.126729 2.922693 2.419673 2.221948 1.106628 8 H 2.854113 3.256442 2.454199 2.155698 1.089886 6 7 8 6 H 0.000000 7 H 1.770058 0.000000 8 H 1.763294 1.751389 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.9290217 20.0245217 18.9580588 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9045276749 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9027737181 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.46D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000990 0.004003 0.003622 Rot= 0.999999 0.000155 -0.001326 0.000923 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6490686112 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011266673 -0.009317271 0.038860554 2 1 -0.012947973 -0.013948853 -0.055308774 3 1 0.000323875 0.001738720 0.008843270 4 6 -0.000359416 0.026689859 0.030789131 5 6 0.001654315 -0.002516971 -0.008108042 6 1 0.000059420 0.001254075 -0.004179874 7 1 -0.000619149 -0.001782485 -0.006709226 8 1 0.000622255 -0.002117074 -0.004187040 ------------------------------------------------------------------- Cartesian Forces: Max 0.055308774 RMS 0.017141309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.89977 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.791828 0.910526 0.159683 2 1 0 -1.643106 0.493896 -0.161980 3 1 0 -1.054352 -0.848611 0.639099 4 6 0 -0.778908 -0.235335 -0.218020 5 6 0 0.764946 -0.088080 -0.137840 6 1 0 1.201074 0.593779 -0.865121 7 1 0 1.090705 0.245163 0.866156 8 1 0 1.211470 -1.071338 -0.281977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.000860 0.000000 3 H 1.842098 1.670534 0.000000 4 C 1.206576 1.132147 1.089326 0.000000 5 C 1.873307 2.477497 2.119407 1.552931 0.000000 6 H 2.263230 2.931508 3.070849 2.241985 1.088153 7 H 2.117957 2.931322 2.418505 2.213993 1.106877 8 H 2.852377 3.257754 2.456001 2.159767 1.089474 6 7 8 6 H 0.000000 7 H 1.769473 0.000000 8 H 1.764306 1.750991 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.5472456 20.0259322 18.9647974 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9467818515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9450307947 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001112 0.004074 0.003715 Rot= 0.999999 0.000155 -0.001342 0.000949 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6533668117 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011230809 -0.009174952 0.040352437 2 1 -0.013528317 -0.015301789 -0.057630292 3 1 -0.000093939 0.001833942 0.008959376 4 6 0.000195992 0.028587988 0.032761790 5 6 0.001885068 -0.002851808 -0.008461295 6 1 0.000092340 0.001263574 -0.004376402 7 1 -0.000556464 -0.001967376 -0.007082627 8 1 0.000774511 -0.002389578 -0.004522987 ------------------------------------------------------------------- Cartesian Forces: Max 0.057630292 RMS 0.017954199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.94976 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.788526 0.907849 0.171772 2 1 0 -1.647176 0.489203 -0.179271 3 1 0 -1.054438 -0.848058 0.641754 4 6 0 -0.778774 -0.226658 -0.208102 5 6 0 0.765537 -0.088963 -0.140381 6 1 0 1.201106 0.594151 -0.866435 7 1 0 1.090552 0.244556 0.864020 8 1 0 1.211720 -1.072081 -0.283357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.017730 0.000000 3 H 1.837063 1.677405 0.000000 4 C 1.196456 1.125793 1.088294 0.000000 5 C 1.872481 2.481324 2.121384 1.551916 0.000000 6 H 2.266036 2.931879 3.072796 2.242110 1.087896 7 H 2.109526 2.939976 2.417476 2.205871 1.107109 8 H 2.851008 3.259099 2.457943 2.163901 1.089056 6 7 8 6 H 0.000000 7 H 1.768873 0.000000 8 H 1.765338 1.750625 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.1490713 20.0268462 18.9706408 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9873445910 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9855963403 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.34D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001216 0.004135 0.003799 Rot= 0.999999 0.000155 -0.001354 0.000972 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6578590219 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.04D-02 6.61D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.02D-03 1.26D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 2.04D-05 1.65D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 8.67D-08 6.81D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 3.72D-10 5.00D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 9.66D-13 1.72D-07. 5 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 2.43D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 131 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011163272 -0.008844890 0.041786648 2 1 -0.014041621 -0.016717082 -0.059801251 3 1 -0.000514162 0.001923951 0.009035552 4 6 0.000735571 0.030383819 0.034607566 5 6 0.002093305 -0.003184014 -0.008772826 6 1 0.000118958 0.001262546 -0.004560111 7 1 -0.000475225 -0.002156602 -0.007439009 8 1 0.000919902 -0.002667728 -0.004856570 ------------------------------------------------------------------- Cartesian Forces: Max 0.059801251 RMS 0.018724372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.99975 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.785381 0.905407 0.183785 2 1 0 -1.651216 0.484276 -0.196476 3 1 0 -1.054641 -0.847501 0.644318 4 6 0 -0.778493 -0.217825 -0.198067 5 6 0 0.766158 -0.089907 -0.142904 6 1 0 1.201143 0.594506 -0.867748 7 1 0 1.090431 0.243919 0.861868 8 1 0 1.211999 -1.072874 -0.284777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.035191 0.000000 3 H 1.832287 1.684181 0.000000 4 C 1.186385 1.120086 1.087365 0.000000 5 C 1.872070 2.485206 2.123434 1.550919 0.000000 6 H 2.269065 2.932355 3.074782 2.242167 1.087673 7 H 2.101435 2.948642 2.416580 2.197623 1.107321 8 H 2.850030 3.260447 2.460013 2.168107 1.088635 6 7 8 6 H 0.000000 7 H 1.768259 0.000000 8 H 1.766389 1.750291 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.7298545 20.0270495 18.9754750 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0258158042 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0240702437 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.28D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001301 0.004183 0.003872 Rot= 0.999999 0.000156 -0.001362 0.000992 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6625338771 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011055397 -0.008328379 0.043156812 2 1 -0.014453096 -0.018190521 -0.061804224 3 1 -0.000929308 0.002009997 0.009071908 4 6 0.001238500 0.032060337 0.036303011 5 6 0.002273325 -0.003503253 -0.009039664 6 1 0.000136663 0.001249029 -0.004728031 7 1 -0.000374482 -0.002348880 -0.007775058 8 1 0.001053001 -0.002948330 -0.005184753 ------------------------------------------------------------------- Cartesian Forces: Max 0.061804224 RMS 0.019444403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.04974 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.782379 0.903204 0.195738 2 1 0 -1.655220 0.479123 -0.213601 3 1 0 -1.054948 -0.846942 0.646798 4 6 0 -0.778088 -0.208862 -0.187940 5 6 0 0.766804 -0.090903 -0.145407 6 1 0 1.201182 0.594844 -0.869058 7 1 0 1.090343 0.243252 0.859705 8 1 0 1.212304 -1.073716 -0.286235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.053212 0.000000 3 H 1.827774 1.690875 0.000000 4 C 1.176401 1.115053 1.086547 0.000000 5 C 1.872057 2.489132 2.125550 1.549973 0.000000 6 H 2.272310 2.932925 3.076798 2.242181 1.087476 7 H 2.093675 2.957319 2.415807 2.189292 1.107513 8 H 2.849433 3.261790 2.462195 2.172393 1.088221 6 7 8 6 H 0.000000 7 H 1.767632 0.000000 8 H 1.767456 1.749987 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 85.2855867 20.0261126 18.9790349 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0617582345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0600152250 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.22D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001368 0.004224 0.003933 Rot= 0.999999 0.000156 -0.001368 0.001010 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6673777857 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010891136 -0.007622359 0.044457536 2 1 -0.014712663 -0.019709880 -0.063610361 3 1 -0.001333344 0.002094973 0.009067073 4 6 0.001682839 0.033586156 0.037812717 5 6 0.002410181 -0.003806729 -0.009249103 6 1 0.000146405 0.001226602 -0.004883132 7 1 -0.000252929 -0.002542132 -0.008089601 8 1 0.001168375 -0.003226631 -0.005505128 ------------------------------------------------------------------- Cartesian Forces: Max 0.063610361 RMS 0.020102570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.09973 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.779520 0.901277 0.207658 2 1 0 -1.659152 0.473723 -0.230651 3 1 0 -1.055351 -0.846377 0.649195 4 6 0 -0.777581 -0.199791 -0.177748 5 6 0 0.767462 -0.091946 -0.147882 6 1 0 1.201222 0.595165 -0.870366 7 1 0 1.090293 0.242554 0.857527 8 1 0 1.212627 -1.074604 -0.287732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.071760 0.000000 3 H 1.823550 1.697460 0.000000 4 C 1.166573 1.110669 1.085848 0.000000 5 C 1.872446 2.493048 2.127709 1.549091 0.000000 6 H 2.275781 2.933551 3.078836 2.242172 1.087314 7 H 2.086252 2.965977 2.415152 2.180921 1.107681 8 H 2.849240 3.263079 2.464476 2.176769 1.087818 6 7 8 6 H 0.000000 7 H 1.766991 0.000000 8 H 1.768536 1.749711 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 85.8119446 20.0238407 18.9812844 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0948680468 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0931274283 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.17D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001413 0.004256 0.003985 Rot= 0.999999 0.000155 -0.001371 0.001025 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6723738166 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010649973 -0.006737660 0.045673779 2 1 -0.014793042 -0.021231837 -0.065184980 3 1 -0.001720181 0.002181886 0.009021061 4 6 0.002069286 0.034909925 0.039104622 5 6 0.002498429 -0.004081200 -0.009399538 6 1 0.000145083 0.001192387 -0.005021582 7 1 -0.000109332 -0.002734711 -0.008378734 8 1 0.001259784 -0.003498790 -0.005814628 ------------------------------------------------------------------- Cartesian Forces: Max 0.065184980 RMS 0.020684249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.14972 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.776808 0.899650 0.219569 2 1 0 -1.662981 0.468072 -0.247635 3 1 0 -1.055841 -0.845805 0.651513 4 6 0 -0.776993 -0.190638 -0.167515 5 6 0 0.768120 -0.093030 -0.150325 6 1 0 1.201258 0.595466 -0.871674 7 1 0 1.090284 0.241824 0.855335 8 1 0 1.212962 -1.075538 -0.289269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.090799 0.000000 3 H 1.819629 1.703925 0.000000 4 C 1.156962 1.106929 1.085268 0.000000 5 C 1.873242 2.496910 2.129894 1.548289 0.000000 6 H 2.279492 2.934199 3.080886 2.242160 1.087189 7 H 2.079174 2.974592 2.414608 2.172549 1.107822 8 H 2.849468 3.264278 2.466843 2.181237 1.087434 6 7 8 6 H 0.000000 7 H 1.766335 0.000000 8 H 1.769630 1.749461 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 86.3046663 20.0200445 18.9822022 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1248525236 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1231141178 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.11D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001440 0.004276 0.004026 Rot= 0.999999 0.000155 -0.001371 0.001037 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6775015272 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010312430 -0.005682319 0.046788870 2 1 -0.014657582 -0.022728526 -0.066492485 3 1 -0.002084979 0.002272742 0.008935533 4 6 0.002387822 0.035994393 0.040145251 5 6 0.002531551 -0.004317659 -0.009484544 6 1 0.000131119 0.001146108 -0.005142500 7 1 0.000058027 -0.002924637 -0.008639580 8 1 0.001321614 -0.003760101 -0.006110547 ------------------------------------------------------------------- Cartesian Forces: Max 0.066492485 RMS 0.021175867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.19970 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.774249 0.898342 0.231499 2 1 0 -1.666672 0.462166 -0.264560 3 1 0 -1.056411 -0.845222 0.653757 4 6 0 -0.776343 -0.181433 -0.157263 5 6 0 0.768765 -0.094147 -0.152731 6 1 0 1.201289 0.595749 -0.872983 7 1 0 1.090320 0.241063 0.853127 8 1 0 1.213301 -1.076517 -0.290846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.110289 0.000000 3 H 1.816021 1.710260 0.000000 4 C 1.147629 1.103819 1.084807 0.000000 5 C 1.874450 2.500669 2.132089 1.547579 0.000000 6 H 2.283461 2.934829 3.082943 2.242163 1.087104 7 H 2.072452 2.983138 2.414169 2.164214 1.107932 8 H 2.850135 3.265346 2.469284 2.185796 1.087078 6 7 8 6 H 0.000000 7 H 1.765665 0.000000 8 H 1.770734 1.749233 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 86.7596554 20.0145656 18.9818100 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1514603811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1497239923 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.06D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001448 0.004287 0.004059 Rot= 0.999999 0.000155 -0.001368 0.001045 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6827375035 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.04D-02 7.01D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 9.78D-04 1.21D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.79D-05 9.83D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.89D-08 4.71D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.81D-10 2.86D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 5.58D-13 1.44D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.40D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009866214 -0.004464729 0.047786513 2 1 -0.014269263 -0.024183584 -0.067502075 3 1 -0.002423716 0.002369473 0.008812792 4 6 0.002619675 0.036814754 0.040906267 5 6 0.002504803 -0.004507990 -0.009499037 6 1 0.000102965 0.001087496 -0.005245016 7 1 0.000250705 -0.003109799 -0.008869141 8 1 0.001348617 -0.004005622 -0.006390303 ------------------------------------------------------------------- Cartesian Forces: Max 0.067502075 RMS 0.021566860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.24969 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.771861 0.897387 0.243482 2 1 0 -1.670159 0.455988 -0.281435 3 1 0 -1.057053 -0.844622 0.655929 4 6 0 -0.775662 -0.172203 -0.147021 5 6 0 0.769382 -0.095287 -0.155091 6 1 0 1.201309 0.596010 -0.874296 7 1 0 1.090407 0.240268 0.850899 8 1 0 1.213636 -1.077540 -0.292467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.130182 0.000000 3 H 1.812745 1.716432 0.000000 4 C 1.138654 1.101280 1.084462 0.000000 5 C 1.876084 2.504242 2.134272 1.546978 0.000000 6 H 2.287719 2.935374 3.084997 2.242208 1.087065 7 H 2.066108 2.991562 2.413831 2.155967 1.108003 8 H 2.851276 3.266207 2.471788 2.190456 1.086763 6 7 8 6 H 0.000000 7 H 1.764979 0.000000 8 H 1.771849 1.749025 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 87.1726031 20.0072128 18.9801253 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1744553414 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1727207523 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.02D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001428 0.004287 0.004081 Rot= 0.999999 0.000154 -0.001362 0.001050 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6880561841 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009308371 -0.003104916 0.048648966 2 1 -0.013617870 -0.025573864 -0.068190538 3 1 -0.002734529 0.002472429 0.008656785 4 6 0.002767013 0.037353596 0.041369257 5 6 0.002415653 -0.004646971 -0.009445384 6 1 0.000057708 0.001014879 -0.005326278 7 1 0.000469228 -0.003287315 -0.009062153 8 1 0.001334426 -0.004227839 -0.006650657 ------------------------------------------------------------------- Cartesian Forces: Max 0.068190538 RMS 0.021850251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.29968 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.769643 0.896779 0.255524 2 1 0 -1.673438 0.449553 -0.298262 3 1 0 -1.057761 -0.844004 0.658037 4 6 0 -0.774952 -0.162967 -0.136802 5 6 0 0.769967 -0.096445 -0.157408 6 1 0 1.201317 0.596250 -0.875612 7 1 0 1.090549 0.239438 0.848653 8 1 0 1.213960 -1.078603 -0.294131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.150450 0.000000 3 H 1.809794 1.722456 0.000000 4 C 1.130049 1.099331 1.084232 0.000000 5 C 1.878139 2.507624 2.136441 1.546487 0.000000 6 H 2.292263 2.935825 3.087044 2.242295 1.087063 7 H 2.060149 2.999865 2.413590 2.147823 1.108039 8 H 2.852882 3.266856 2.474344 2.195202 1.086488 6 7 8 6 H 0.000000 7 H 1.764277 0.000000 8 H 1.772966 1.748834 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 87.5411745 19.9979495 18.9772698 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1937328952 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1919998822 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.99D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001405 0.004281 0.004095 Rot= 0.999999 0.000154 -0.001354 0.001053 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6934305344 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008646594 -0.001608189 0.049374174 2 1 -0.012669202 -0.026902492 -0.068533471 3 1 -0.003012823 0.002586271 0.008469456 4 6 0.002783822 0.037603012 0.041502358 5 6 0.002260861 -0.004726721 -0.009310662 6 1 -0.000002565 0.000931583 -0.005390087 7 1 0.000715023 -0.003456418 -0.009220647 8 1 0.001278290 -0.004427045 -0.006891120 ------------------------------------------------------------------- Cartesian Forces: Max 0.068533471 RMS 0.022021002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.34967 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.767611 0.896552 0.267662 2 1 0 -1.676437 0.442838 -0.315043 3 1 0 -1.058530 -0.843361 0.660083 4 6 0 -0.774249 -0.153754 -0.126640 5 6 0 0.770503 -0.097611 -0.159671 6 1 0 1.201307 0.596466 -0.876933 7 1 0 1.090753 0.238573 0.846385 8 1 0 1.214264 -1.079705 -0.295843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.171053 0.000000 3 H 1.807187 1.728291 0.000000 4 C 1.121901 1.097889 1.084116 0.000000 5 C 1.880630 2.510725 2.138575 1.546125 0.000000 6 H 2.297127 2.936109 3.089075 2.242453 1.087106 7 H 2.054599 3.007986 2.413443 2.139844 1.108029 8 H 2.854988 3.267209 2.476943 2.200045 1.086267 6 7 8 6 H 0.000000 7 H 1.763558 0.000000 8 H 1.774086 1.748656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 87.8614236 19.9865518 18.9732508 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2090690632 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2073373818 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.96D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001351 0.004266 0.004097 Rot= 0.999999 0.000152 -0.001342 0.001052 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6988329070 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007891769 -0.000016245 0.049945643 2 1 -0.011452405 -0.028136945 -0.068523787 3 1 -0.003258597 0.002711576 0.008254408 4 6 0.002697106 0.037561267 0.041308149 5 6 0.002040747 -0.004745557 -0.009103555 6 1 -0.000080618 0.000835592 -0.005433123 7 1 0.000986976 -0.003614126 -0.009338986 8 1 0.001175024 -0.004595561 -0.007108749 ------------------------------------------------------------------- Cartesian Forces: Max 0.068523787 RMS 0.022079275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.39966 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.765776 0.896724 0.279917 2 1 0 -1.679109 0.435836 -0.331778 3 1 0 -1.059355 -0.842686 0.662074 4 6 0 -0.773577 -0.144587 -0.116565 5 6 0 0.770978 -0.098774 -0.161876 6 1 0 1.201277 0.596658 -0.878262 7 1 0 1.091027 0.237671 0.844094 8 1 0 1.214535 -1.080844 -0.297605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.191959 0.000000 3 H 1.804932 1.733913 0.000000 4 C 1.114265 1.096903 1.084108 0.000000 5 C 1.883563 2.513483 2.140658 1.545898 0.000000 6 H 2.302328 2.936176 3.091084 2.242693 1.087195 7 H 2.049479 3.015891 2.413389 2.132072 1.107972 8 H 2.857611 3.267210 2.479573 2.204981 1.086107 6 7 8 6 H 0.000000 7 H 1.762821 0.000000 8 H 1.775204 1.748489 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.1306618 19.9729631 18.9682042 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2203698032 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2186391978 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.95D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001277 0.004242 0.004086 Rot= 0.999999 0.000150 -0.001326 0.001048 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7042360364 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007057962 0.001630736 0.050352784 2 1 -0.009988738 -0.029258382 -0.068158828 3 1 -0.003471291 0.002849837 0.008015179 4 6 0.002514086 0.037240369 0.040789897 5 6 0.001758769 -0.004702484 -0.008827274 6 1 -0.000177041 0.000727220 -0.005455005 7 1 0.001283928 -0.003758378 -0.009414895 8 1 0.001022324 -0.004728919 -0.007301858 ------------------------------------------------------------------- Cartesian Forces: Max 0.068158828 RMS 0.022027738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.44965 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.764146 0.897306 0.292311 2 1 0 -1.681408 0.428542 -0.348461 3 1 0 -1.060233 -0.841973 0.664012 4 6 0 -0.772954 -0.135488 -0.106605 5 6 0 0.771378 -0.099925 -0.164015 6 1 0 1.201220 0.596822 -0.879601 7 1 0 1.091377 0.236732 0.841778 8 1 0 1.214765 -1.082016 -0.299420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.213135 0.000000 3 H 1.803031 1.739301 0.000000 4 C 1.107193 1.096318 1.084206 0.000000 5 C 1.886938 2.515841 2.142677 1.545807 0.000000 6 H 2.307884 2.935979 3.093063 2.243025 1.087328 7 H 2.044808 3.023541 2.413427 2.124549 1.107861 8 H 2.860760 3.266804 2.482224 2.210004 1.086015 6 7 8 6 H 0.000000 7 H 1.762066 0.000000 8 H 1.776314 1.748328 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.3468632 19.9571837 18.9623100 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2276042532 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2258744606 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.95D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001185 0.004211 0.004063 Rot= 0.999999 0.000148 -0.001306 0.001040 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7096136549 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.04D-02 6.50D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 9.70D-04 1.13D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.58D-05 1.16D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.40D-08 4.31D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.56D-10 2.26D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 4.29D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.18D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006159719 0.003287955 0.050585038 2 1 -0.008307845 -0.030250951 -0.067444894 3 1 -0.003650968 0.003002448 0.007754994 4 6 0.002247372 0.036662291 0.039962952 5 6 0.001420881 -0.004598387 -0.008486942 6 1 -0.000292043 0.000607051 -0.005455582 7 1 0.001604036 -0.003887225 -0.009446490 8 1 0.000818848 -0.004823181 -0.007469077 ------------------------------------------------------------------- Cartesian Forces: Max 0.067444894 RMS 0.021872070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.49964 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.762734 0.898313 0.304866 2 1 0 -1.683263 0.420936 -0.365081 3 1 0 -1.061159 -0.841209 0.665902 4 6 0 -0.772416 -0.126480 -0.096804 5 6 0 0.771687 -0.101051 -0.166078 6 1 0 1.201131 0.596957 -0.880951 7 1 0 1.091816 0.235753 0.839436 8 1 0 1.214938 -1.083219 -0.301290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.234541 0.000000 3 H 1.801484 1.744406 0.000000 4 C 1.100743 1.096029 1.084404 0.000000 5 C 1.890757 2.517707 2.144609 1.545865 0.000000 6 H 2.313815 2.935444 3.095001 2.243465 1.087511 7 H 2.040614 3.030877 2.413558 2.117338 1.107691 8 H 2.864451 3.265903 2.484884 2.215116 1.086006 6 7 8 6 H 0.000000 7 H 1.761292 0.000000 8 H 1.777410 1.748171 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.5084002 19.9391401 18.9557010 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2307691234 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2290398700 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.96D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001062 0.004176 0.004024 Rot= 0.999999 0.000144 -0.001281 0.001030 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7149412880 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005210091 0.004899683 0.050626874 2 1 -0.006472976 -0.031083784 -0.066405084 3 1 -0.003799888 0.003169751 0.007476391 4 6 0.001949635 0.035848096 0.038869242 5 6 0.001034297 -0.004439889 -0.008096847 6 1 -0.000426686 0.000474917 -0.005433066 7 1 0.001943650 -0.003997641 -0.009429266 8 1 0.000561877 -0.004871132 -0.007608245 ------------------------------------------------------------------- Cartesian Forces: Max 0.066405084 RMS 0.021620710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.54963 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.761544 0.899718 0.317568 2 1 0 -1.684687 0.413048 -0.381631 3 1 0 -1.062132 -0.840396 0.667745 4 6 0 -0.771934 -0.117573 -0.087158 5 6 0 0.771902 -0.102149 -0.168069 6 1 0 1.201005 0.597059 -0.882310 7 1 0 1.092345 0.234736 0.837074 8 1 0 1.215044 -1.084443 -0.303218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.256153 0.000000 3 H 1.800270 1.749253 0.000000 4 C 1.094894 1.096080 1.084697 0.000000 5 C 1.895004 2.519100 2.146456 1.546031 0.000000 6 H 2.320110 2.934580 3.096892 2.243981 1.087732 7 H 2.036908 3.037918 2.413784 2.110418 1.107469 8 H 2.868654 3.264517 2.487541 2.220271 1.086067 6 7 8 6 H 0.000000 7 H 1.760502 0.000000 8 H 1.778481 1.748015 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.6162630 19.9193510 18.9489134 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2301766158 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2284476430 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.99D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000956 0.004137 0.003983 Rot= 0.999999 0.000140 -0.001256 0.001017 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7201961946 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004225589 0.006444094 0.050483870 2 1 -0.004476902 -0.031768767 -0.065040991 3 1 -0.003915633 0.003353795 0.007184031 4 6 0.001571359 0.034829324 0.037504346 5 6 0.000613543 -0.004223235 -0.007648436 6 1 -0.000577652 0.000334677 -0.005392156 7 1 0.002302379 -0.004090751 -0.009369558 8 1 0.000257317 -0.004879137 -0.007721107 ------------------------------------------------------------------- Cartesian Forces: Max 0.065040991 RMS 0.021279383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.59962 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.760590 0.901532 0.330440 2 1 0 -1.685613 0.404863 -0.398097 3 1 0 -1.063148 -0.839518 0.669545 4 6 0 -0.771541 -0.108789 -0.077715 5 6 0 0.772010 -0.103206 -0.169977 6 1 0 1.200836 0.597126 -0.883681 7 1 0 1.092978 0.233678 0.834690 8 1 0 1.215068 -1.085686 -0.305206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.277934 0.000000 3 H 1.799386 1.753798 0.000000 4 C 1.089706 1.096363 1.085079 0.000000 5 C 1.899678 2.519937 2.148199 1.546316 0.000000 6 H 2.326789 2.933317 3.098723 2.244587 1.087994 7 H 2.033718 3.044608 2.414105 2.103853 1.107189 8 H 2.873379 3.262563 2.490182 2.225465 1.086212 6 7 8 6 H 0.000000 7 H 1.759695 0.000000 8 H 1.779521 1.747854 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.6698373 19.8977729 18.9420745 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2258666440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2241376851 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.02D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000822 0.004091 0.003924 Rot= 0.999999 0.000135 -0.001226 0.001001 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7253575446 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003216997 0.007858198 0.050137480 2 1 -0.002390216 -0.032276407 -0.063384256 3 1 -0.004001863 0.003552804 0.006879638 4 6 0.001173609 0.033642683 0.035927467 5 6 0.000167109 -0.003959026 -0.007160131 6 1 -0.000745491 0.000186481 -0.005331235 7 1 0.002675557 -0.004163709 -0.009262968 8 1 -0.000095703 -0.004841024 -0.007805995 ------------------------------------------------------------------- Cartesian Forces: Max 0.063384256 RMS 0.020858178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.64961 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.759880 0.903738 0.343483 2 1 0 -1.686006 0.396387 -0.414460 3 1 0 -1.064206 -0.838567 0.671304 4 6 0 -0.771243 -0.100142 -0.068498 5 6 0 0.772000 -0.104211 -0.171795 6 1 0 1.200618 0.597155 -0.885064 7 1 0 1.093724 0.232581 0.832287 8 1 0 1.214994 -1.086941 -0.307257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.299843 0.000000 3 H 1.798808 1.758019 0.000000 4 C 1.085188 1.096823 1.085544 0.000000 5 C 1.904765 2.520174 2.149825 1.546702 0.000000 6 H 2.333854 2.931616 3.100485 2.245271 1.088293 7 H 2.031067 3.050920 2.414527 2.097671 1.106850 8 H 2.878610 3.259993 2.492794 2.230676 1.086440 6 7 8 6 H 0.000000 7 H 1.758874 0.000000 8 H 1.780519 1.747686 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.6705386 19.8746849 18.9355340 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2181232203 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2163940148 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.07D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000680 0.004044 0.003855 Rot= 0.999999 0.000129 -0.001191 0.000983 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7304068893 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002196426 0.009102431 0.049582849 2 1 -0.000253017 -0.032598929 -0.061461415 3 1 -0.004060405 0.003765743 0.006565659 4 6 0.000772717 0.032324723 0.034178632 5 6 -0.000292154 -0.003654103 -0.006641052 6 1 -0.000928803 0.000032399 -0.005251480 7 1 0.003059533 -0.004215556 -0.009110214 8 1 -0.000494296 -0.004756709 -0.007862981 ------------------------------------------------------------------- Cartesian Forces: Max 0.061461415 RMS 0.020366071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.69959 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.759427 0.906314 0.356691 2 1 0 -1.685832 0.387628 -0.430703 3 1 0 -1.065304 -0.837533 0.673023 4 6 0 -0.771044 -0.091641 -0.059529 5 6 0 0.771865 -0.105157 -0.173517 6 1 0 1.200342 0.597143 -0.886460 7 1 0 1.094594 0.231445 0.829868 8 1 0 1.214805 -1.088200 -0.309373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.321836 0.000000 3 H 1.798507 1.761898 0.000000 4 C 1.081337 1.097409 1.086082 0.000000 5 C 1.910249 2.519773 2.151324 1.547173 0.000000 6 H 2.341305 2.929439 3.102166 2.246019 1.088625 7 H 2.028975 3.056829 2.415051 2.091893 1.106452 8 H 2.884323 3.256760 2.495362 2.235877 1.086751 6 7 8 6 H 0.000000 7 H 1.758039 0.000000 8 H 1.781466 1.747508 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.6206581 19.8504042 18.9296516 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2073005128 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2055708086 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.12D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000532 0.003997 0.003778 Rot= 0.999999 0.000122 -0.001154 0.000963 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7353279539 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.04D-02 5.41D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.01D-03 1.05D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.45D-05 1.04D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.21D-08 4.60D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.52D-10 2.43D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 4.24D-13 1.32D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.12D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001174951 0.010145428 0.048818577 2 1 0.001892669 -0.032730280 -0.059304293 3 1 -0.004093323 0.003991117 0.006244221 4 6 0.000387480 0.030907629 0.032301399 5 6 -0.000751649 -0.003315795 -0.006100320 6 1 -0.001125796 -0.000125150 -0.005154394 7 1 0.003450403 -0.004245647 -0.008912726 8 1 -0.000934735 -0.004627302 -0.007892463 ------------------------------------------------------------------- Cartesian Forces: Max 0.059304293 RMS 0.019812108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.74958 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.759243 0.909233 0.370061 2 1 0 -1.685035 0.378585 -0.446799 3 1 0 -1.066439 -0.836399 0.674704 4 6 0 -0.770963 -0.083291 -0.050842 5 6 0 0.771596 -0.106028 -0.175134 6 1 0 1.200002 0.597087 -0.887870 7 1 0 1.095601 0.230269 0.827436 8 1 0 1.214481 -1.089456 -0.311557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.343852 0.000000 3 H 1.798446 1.765394 0.000000 4 C 1.078147 1.098016 1.086690 0.000000 5 C 1.916106 2.518668 2.152682 1.547726 0.000000 6 H 2.349142 2.926726 3.103751 2.246827 1.088988 7 H 2.027470 3.062289 2.415684 2.086565 1.105993 8 H 2.890493 3.252788 2.497868 2.241055 1.087147 6 7 8 6 H 0.000000 7 H 1.757193 0.000000 8 H 1.782350 1.747315 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.5232266 19.8250969 18.9246590 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1937736124 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1920431627 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000368 0.003954 0.003688 Rot= 0.999999 0.000114 -0.001113 0.000942 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7401068354 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000161710 0.010960433 0.047843391 2 1 0.003975920 -0.032655041 -0.056963817 3 1 -0.004104315 0.004227346 0.005915571 4 6 0.000075764 0.029410763 0.030363124 5 6 -0.001202182 -0.002955660 -0.005554348 6 1 -0.001334974 -0.000284093 -0.005040328 7 1 0.003842667 -0.004252315 -0.008669494 8 1 -0.001414590 -0.004451434 -0.007894099 ------------------------------------------------------------------- Cartesian Forces: Max 0.056963817 RMS 0.019206393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.79957 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.759340 0.912442 0.383559 2 1 0 -1.683647 0.369299 -0.462745 3 1 0 -1.067613 -0.835163 0.676346 4 6 0 -0.770944 -0.075093 -0.042408 5 6 0 0.771196 -0.106827 -0.176651 6 1 0 1.199590 0.596984 -0.889290 7 1 0 1.096752 0.229055 0.825000 8 1 0 1.214006 -1.090697 -0.313810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.365862 0.000000 3 H 1.798577 1.768546 0.000000 4 C 1.075550 1.098724 1.087349 0.000000 5 C 1.922313 2.516903 2.153903 1.548297 0.000000 6 H 2.357344 2.923497 3.105233 2.247643 1.089369 7 H 2.026565 3.067340 2.416430 2.081631 1.105490 8 H 2.897066 3.248102 2.500299 2.246138 1.087609 6 7 8 6 H 0.000000 7 H 1.756342 0.000000 8 H 1.783158 1.747107 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.3825707 19.7996535 18.9212996 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1781988722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1764674588 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000238 0.003910 0.003609 Rot= 0.999999 0.000107 -0.001075 0.000919 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7447316716 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000831232 0.011559430 0.046677912 2 1 0.006020011 -0.032404093 -0.054448201 3 1 -0.004092387 0.004469953 0.005587633 4 6 -0.000231977 0.027866522 0.028352092 5 6 -0.001623930 -0.002572186 -0.004992934 6 1 -0.001552672 -0.000439877 -0.004914576 7 1 0.004235905 -0.004238668 -0.008390805 8 1 -0.001923718 -0.004241082 -0.007871121 ------------------------------------------------------------------- Cartesian Forces: Max 0.054448201 RMS 0.018555430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.84956 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.759732 0.915915 0.397183 2 1 0 -1.681615 0.359772 -0.478514 3 1 0 -1.068824 -0.833809 0.677951 4 6 0 -0.771006 -0.067058 -0.034264 5 6 0 0.770660 -0.107539 -0.178058 6 1 0 1.199097 0.596831 -0.890725 7 1 0 1.098061 0.227804 0.822562 8 1 0 1.213359 -1.091916 -0.316135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.387807 0.000000 3 H 1.798862 1.771316 0.000000 4 C 1.073550 1.099432 1.088050 0.000000 5 C 1.928850 2.514420 2.154976 1.548887 0.000000 6 H 2.365910 2.919694 3.106596 2.248462 1.089766 7 H 2.026286 3.071939 2.417297 2.077138 1.104937 8 H 2.904014 3.242629 2.502636 2.251109 1.088139 6 7 8 6 H 0.000000 7 H 1.755489 0.000000 8 H 1.783879 1.746879 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 88.2019924 19.7741917 18.9197286 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1609155546 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1591829628 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000094 0.003866 0.003518 Rot= 0.999999 0.000099 -0.001032 0.000895 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7491925470 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001797180 0.011920996 0.045319893 2 1 0.007961936 -0.031967039 -0.051809281 3 1 -0.004062025 0.004714295 0.005260443 4 6 -0.000480083 0.026299567 0.026338533 5 6 -0.002011508 -0.002178785 -0.004433784 6 1 -0.001777204 -0.000590375 -0.004777368 7 1 0.004624616 -0.004203125 -0.008075171 8 1 -0.002458552 -0.003995533 -0.007823264 ------------------------------------------------------------------- Cartesian Forces: Max 0.051809281 RMS 0.017868719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.89955 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.760431 0.919607 0.410909 2 1 0 -1.678921 0.350026 -0.494087 3 1 0 -1.070071 -0.832326 0.679520 4 6 0 -0.771138 -0.059189 -0.026412 5 6 0 0.769989 -0.108157 -0.179349 6 1 0 1.198514 0.596627 -0.892173 7 1 0 1.099541 0.226517 0.820128 8 1 0 1.212518 -1.093104 -0.318536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.409633 0.000000 3 H 1.799249 1.773699 0.000000 4 C 1.072104 1.100112 1.088779 0.000000 5 C 1.935689 2.511205 2.155898 1.549470 0.000000 6 H 2.374828 2.915290 3.107830 2.249259 1.090171 7 H 2.026655 3.076080 2.418292 2.073089 1.104340 8 H 2.911293 3.236335 2.504862 2.255927 1.088726 6 7 8 6 H 0.000000 7 H 1.754638 0.000000 8 H 1.784502 1.746631 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 87.9859953 19.7491514 18.9203216 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1424583548 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1407243849 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000042 0.003826 0.003426 Rot= 0.999999 0.000092 -0.000989 0.000870 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7534816209 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002727984 0.012054165 0.043783223 2 1 0.009777742 -0.031353465 -0.049080061 3 1 -0.004015715 0.004954983 0.004937251 4 6 -0.000665226 0.024725587 0.024351135 5 6 -0.002355903 -0.001782179 -0.003882202 6 1 -0.002005937 -0.000732437 -0.004630954 7 1 0.005005365 -0.004146373 -0.007726585 8 1 -0.003012342 -0.003720281 -0.007751806 ------------------------------------------------------------------- Cartesian Forces: Max 0.049080061 RMS 0.017153470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.94954 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.761454 0.923469 0.424712 2 1 0 -1.675548 0.340081 -0.509448 3 1 0 -1.071355 -0.830701 0.681055 4 6 0 -0.771325 -0.051489 -0.018854 5 6 0 0.769184 -0.108675 -0.180521 6 1 0 1.197832 0.596370 -0.893637 7 1 0 1.101206 0.225196 0.817706 8 1 0 1.211460 -1.094251 -0.321013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.431281 0.000000 3 H 1.799684 1.775690 0.000000 4 C 1.071163 1.100740 1.089524 0.000000 5 C 1.942802 2.507247 2.156669 1.550024 0.000000 6 H 2.384081 2.910257 3.108922 2.250010 1.090579 7 H 2.027691 3.079756 2.419425 2.069483 1.103705 8 H 2.918851 3.229184 2.506960 2.260551 1.089361 6 7 8 6 H 0.000000 7 H 1.753796 0.000000 8 H 1.785017 1.746362 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 87.7392363 19.7249643 18.9234299 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1233643915 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1216288581 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.46D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000168 0.003788 0.003336 Rot= 0.999999 0.000084 -0.000945 0.000843 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7575926556 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.03D-02 4.93D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-03 8.76D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.40D-05 1.22D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-08 4.67D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.63D-10 2.59D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 4.39D-13 1.39D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.10D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003616268 0.011974788 0.042083979 2 1 0.011446077 -0.030572746 -0.046289920 3 1 -0.003955901 0.005185905 0.004621288 4 6 -0.000784708 0.023154219 0.022412084 5 6 -0.002650094 -0.001388377 -0.003342444 6 1 -0.002236139 -0.000862982 -0.004477537 7 1 0.005374964 -0.004069358 -0.007349364 8 1 -0.003577931 -0.003421448 -0.007658087 ------------------------------------------------------------------- Cartesian Forces: Max 0.046289920 RMS 0.016415775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.99952 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.762816 0.927455 0.438566 2 1 0 -1.671457 0.329950 -0.524568 3 1 0 -1.072677 -0.828921 0.682557 4 6 0 -0.771575 -0.043957 -0.011605 5 6 0 0.768249 -0.109080 -0.181562 6 1 0 1.197041 0.596060 -0.895117 7 1 0 1.103074 0.223843 0.815301 8 1 0 1.210160 -1.095349 -0.323572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.452676 0.000000 3 H 1.800111 1.777265 0.000000 4 C 1.070687 1.101238 1.090271 0.000000 5 C 1.950160 2.502512 2.157285 1.550543 0.000000 6 H 2.393652 2.904548 3.109862 2.250702 1.090983 7 H 2.029420 3.082942 2.420707 2.066349 1.103032 8 H 2.926640 3.221116 2.508908 2.264955 1.090036 6 7 8 6 H 0.000000 7 H 1.752970 0.000000 8 H 1.785413 1.746071 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 87.4666529 19.7018335 18.9292032 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1041219057 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1023846314 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.52D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000296 0.003755 0.003243 Rot= 0.999999 0.000076 -0.000899 0.000816 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7615210089 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004456156 0.011700654 0.040237262 2 1 0.012919168 -0.029626312 -0.043487860 3 1 -0.003886248 0.005401624 0.004313277 4 6 -0.000797481 0.021584132 0.020568242 5 6 -0.002894049 -0.001005462 -0.002824927 6 1 -0.002465090 -0.000979489 -0.004318218 7 1 0.005728978 -0.003971973 -0.006945050 8 1 -0.004149120 -0.003103174 -0.007542727 ------------------------------------------------------------------- Cartesian Forces: Max 0.043487860 RMS 0.015662700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.04951 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.764532 0.931508 0.452426 2 1 0 -1.666693 0.319683 -0.539458 3 1 0 -1.074037 -0.826986 0.684026 4 6 0 -0.771812 -0.036599 -0.004614 5 6 0 0.767194 -0.109376 -0.182479 6 1 0 1.196130 0.595696 -0.896612 7 1 0 1.105154 0.222460 0.812924 8 1 0 1.208596 -1.096386 -0.326213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.473791 0.000000 3 H 1.800481 1.778483 0.000000 4 C 1.070594 1.101729 1.090998 0.000000 5 C 1.957736 2.497065 2.157760 1.550958 0.000000 6 H 2.403513 2.898189 3.110643 2.251278 1.091375 7 H 2.031855 3.085697 2.422153 2.063609 1.102342 8 H 2.934599 3.212166 2.510692 2.269050 1.090726 6 7 8 6 H 0.000000 7 H 1.752169 0.000000 8 H 1.785680 1.745763 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 87.1726889 19.6807238 18.9383918 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0854072386 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0836680724 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.58D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000377 0.003718 0.003174 Rot= 0.999999 0.000069 -0.000858 0.000788 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7652635148 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005238923 0.011273558 0.038273819 2 1 0.014246259 -0.028553823 -0.040663199 3 1 -0.003805635 0.005592075 0.004023045 4 6 -0.000793985 0.020034453 0.018772683 5 6 -0.003071109 -0.000630903 -0.002314767 6 1 -0.002690015 -0.001078427 -0.004157068 7 1 0.006068483 -0.003858672 -0.006525701 8 1 -0.004715075 -0.002778261 -0.007408811 ------------------------------------------------------------------- Cartesian Forces: Max 0.040663199 RMS 0.014899062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.09950 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.766620 0.935592 0.466271 2 1 0 -1.661218 0.309296 -0.554087 3 1 0 -1.075438 -0.824882 0.685469 4 6 0 -0.772049 -0.029427 0.002093 5 6 0 0.766028 -0.109551 -0.183258 6 1 0 1.195089 0.595279 -0.898127 7 1 0 1.107468 0.221050 0.810580 8 1 0 1.206740 -1.097357 -0.328940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.494551 0.000000 3 H 1.800745 1.779324 0.000000 4 C 1.070865 1.102130 1.091694 0.000000 5 C 1.965507 2.490877 2.158097 1.551275 0.000000 6 H 2.413648 2.891131 3.111258 2.251730 1.091749 7 H 2.035024 3.087997 2.423779 2.061304 1.101631 8 H 2.942684 3.202272 2.512291 2.272809 1.091426 6 7 8 6 H 0.000000 7 H 1.751401 0.000000 8 H 1.785813 1.745439 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 86.8614864 19.6616871 18.9509964 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0675580475 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0658168378 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.62D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000461 0.003681 0.003098 Rot= 0.999999 0.000062 -0.000814 0.000758 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7688184353 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005960274 0.010702728 0.036202500 2 1 0.015385900 -0.027359926 -0.037860908 3 1 -0.003717903 0.005750639 0.003749265 4 6 -0.000732219 0.018517387 0.017076265 5 6 -0.003186994 -0.000274531 -0.001825409 6 1 -0.002908185 -0.001158009 -0.003994266 7 1 0.006389093 -0.003728958 -0.006090970 8 1 -0.005269419 -0.002449330 -0.007256477 ------------------------------------------------------------------- Cartesian Forces: Max 0.037860908 RMS 0.014131787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.14949 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.769094 0.939658 0.480059 2 1 0 -1.655026 0.298818 -0.568441 3 1 0 -1.076882 -0.822604 0.686888 4 6 0 -0.772266 -0.022447 0.008526 5 6 0 0.764762 -0.109598 -0.183892 6 1 0 1.193906 0.594812 -0.899663 7 1 0 1.110033 0.219615 0.808279 8 1 0 1.204567 -1.098253 -0.331756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.514894 0.000000 3 H 1.800855 1.779800 0.000000 4 C 1.071448 1.102437 1.092345 0.000000 5 C 1.973444 2.483959 2.158307 1.551475 0.000000 6 H 2.424030 2.883354 3.111702 2.252032 1.092102 7 H 2.038947 3.089851 2.425604 2.059429 1.100907 8 H 2.950840 3.191410 2.513688 2.276185 1.092122 6 7 8 6 H 0.000000 7 H 1.750678 0.000000 8 H 1.785806 1.745105 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 86.5373753 19.6450863 18.9672481 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0510330405 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0492896424 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.66D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000526 0.003645 0.003031 Rot= 0.999999 0.000056 -0.000770 0.000727 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7721856018 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006614565 0.010018920 0.034045459 2 1 0.016336422 -0.026065076 -0.035101894 3 1 -0.003624466 0.005870530 0.003494078 4 6 -0.000623780 0.017039391 0.015484332 5 6 -0.003241396 0.000060416 -0.001357971 6 1 -0.003116846 -0.001216350 -0.003831071 7 1 0.006688600 -0.003584680 -0.005645951 8 1 -0.005803968 -0.002123151 -0.007086980 ------------------------------------------------------------------- Cartesian Forces: Max 0.035101894 RMS 0.013366697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.19948 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.771970 0.943662 0.493749 2 1 0 -1.648113 0.288282 -0.582503 3 1 0 -1.078370 -0.820151 0.688289 4 6 0 -0.772443 -0.015667 0.014694 5 6 0 0.763410 -0.109513 -0.184373 6 1 0 1.192569 0.594298 -0.901222 7 1 0 1.112868 0.218159 0.806029 8 1 0 1.202049 -1.099069 -0.334663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.534753 0.000000 3 H 1.800767 1.779927 0.000000 4 C 1.072290 1.102645 1.092940 0.000000 5 C 1.981519 2.476326 2.158402 1.551540 0.000000 6 H 2.434628 2.874840 3.111973 2.252161 1.092428 7 H 2.043646 3.091271 2.427649 2.057980 1.100176 8 H 2.959014 3.179558 2.514863 2.279128 1.092800 6 7 8 6 H 0.000000 7 H 1.750011 0.000000 8 H 1.785657 1.744770 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 86.2044184 19.6312322 18.9873165 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0362396288 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0344939000 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000572 0.003607 0.002972 Rot= 0.999999 0.000049 -0.000727 0.000694 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7753661782 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.02D-02 5.04D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.01D-03 8.51D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.25D-05 1.17D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.93D-08 4.21D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.99D-10 3.14D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 6.00D-13 1.36D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.44D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007196871 0.009252462 0.031824849 2 1 0.017096085 -0.024685999 -0.032405561 3 1 -0.003526475 0.005945610 0.003259016 4 6 -0.000477811 0.015602701 0.014000647 5 6 -0.003235956 0.000371149 -0.000913473 6 1 -0.003313291 -0.001252079 -0.003668342 7 1 0.006964897 -0.003427831 -0.005195670 8 1 -0.006310578 -0.001806012 -0.006901467 ------------------------------------------------------------------- Cartesian Forces: Max 0.032405561 RMS 0.012608749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.24946 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.775264 0.947562 0.507292 2 1 0 -1.640457 0.277711 -0.596241 3 1 0 -1.079906 -0.817521 0.689678 4 6 0 -0.772585 -0.009092 0.020591 5 6 0 0.761989 -0.109288 -0.184688 6 1 0 1.191066 0.593741 -0.902805 7 1 0 1.115998 0.216684 0.803838 8 1 0 1.199158 -1.099798 -0.337665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.554042 0.000000 3 H 1.800442 1.779702 0.000000 4 C 1.073347 1.102697 1.093472 0.000000 5 C 1.989702 2.467973 2.158399 1.551482 0.000000 6 H 2.445407 2.865550 3.112069 2.252109 1.092725 7 H 2.049144 3.092247 2.429939 2.056987 1.099438 8 H 2.967150 3.166671 2.515799 2.281612 1.093448 6 7 8 6 H 0.000000 7 H 1.749411 0.000000 8 H 1.785364 1.744440 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 85.8668858 19.6201332 19.0110770 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0234854474 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0217372387 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.72D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000612 0.003571 0.002918 Rot= 1.000000 0.000043 -0.000681 0.000661 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7783624838 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007703978 0.008431317 0.029561254 2 1 0.017637028 -0.023229725 -0.029809377 3 1 -0.003426246 0.005972221 0.003042639 4 6 -0.000263430 0.014198723 0.012653226 5 6 -0.003182376 0.000654288 -0.000500116 6 1 -0.003494537 -0.001264710 -0.003505819 7 1 0.007214962 -0.003259082 -0.004741232 8 1 -0.006781423 -0.001503033 -0.006700574 ------------------------------------------------------------------- Cartesian Forces: Max 0.029809377 RMS 0.011862477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.29945 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.778989 0.951320 0.520635 2 1 0 -1.632117 0.267164 -0.609678 3 1 0 -1.081492 -0.814727 0.691059 4 6 0 -0.772613 -0.002741 0.026277 5 6 0 0.760515 -0.108924 -0.184839 6 1 0 1.189386 0.593149 -0.904413 7 1 0 1.119437 0.215196 0.801721 8 1 0 1.195872 -1.100437 -0.340762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.572738 0.000000 3 H 1.799854 1.779211 0.000000 4 C 1.074553 1.102740 1.093920 0.000000 5 C 1.997970 2.458987 2.158320 1.551234 0.000000 6 H 2.456328 2.855523 3.111998 2.251824 1.092989 7 H 2.055458 3.092862 2.432504 2.056372 1.098717 8 H 2.975196 3.152804 2.516481 2.283547 1.094050 6 7 8 6 H 0.000000 7 H 1.748895 0.000000 8 H 1.784931 1.744133 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 85.5271359 19.6126518 19.0391606 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0132074641 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0114566350 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000600 0.003524 0.002894 Rot= 1.000000 0.000038 -0.000643 0.000625 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7811777254 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008129535 0.007591127 0.027283791 2 1 0.018026220 -0.021732559 -0.027277644 3 1 -0.003321118 0.005941500 0.002852523 4 6 -0.000084097 0.012847715 0.011369925 5 6 -0.003064072 0.000911153 -0.000100681 6 1 -0.003659340 -0.001253468 -0.003345047 7 1 0.007439889 -0.003084262 -0.004296557 8 1 -0.007207948 -0.001221207 -0.006486309 ------------------------------------------------------------------- Cartesian Forces: Max 0.027283791 RMS 0.011130805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.34944 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.783156 0.954907 0.533733 2 1 0 -1.623068 0.256669 -0.622775 3 1 0 -1.083132 -0.811773 0.692443 4 6 0 -0.772550 0.003369 0.031727 5 6 0 0.759011 -0.108415 -0.184806 6 1 0 1.187515 0.592528 -0.906050 7 1 0 1.123214 0.213699 0.799683 8 1 0 1.192165 -1.100984 -0.343956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.590755 0.000000 3 H 1.798981 1.778454 0.000000 4 C 1.075894 1.102685 1.094287 0.000000 5 C 2.006299 2.449368 2.158187 1.550826 0.000000 6 H 2.467355 2.844718 3.111765 2.251308 1.093219 7 H 2.062611 3.093104 2.435375 2.056189 1.098007 8 H 2.983106 3.137913 2.516892 2.284915 1.094598 6 7 8 6 H 0.000000 7 H 1.748477 0.000000 8 H 1.784363 1.743862 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 85.1884101 19.6085147 19.0711649 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0054739079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0037202966 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000587 0.003473 0.002866 Rot= 1.000000 0.000032 -0.000599 0.000587 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7838160447 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008472274 0.006740316 0.025002215 2 1 0.018226951 -0.020200130 -0.024856040 3 1 -0.003213442 0.005852866 0.002682344 4 6 0.000110460 0.011555932 0.010204410 5 6 -0.002899927 0.001135893 0.000270044 6 1 -0.003804557 -0.001219261 -0.003184444 7 1 0.007635748 -0.002903332 -0.003859838 8 1 -0.007582960 -0.000962284 -0.006258690 ------------------------------------------------------------------- Cartesian Forces: Max 0.025002215 RMS 0.010418286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.39943 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.787776 0.958294 0.546528 2 1 0 -1.613327 0.246268 -0.635517 3 1 0 -1.084827 -0.808676 0.693839 4 6 0 -0.772377 0.009225 0.036958 5 6 0 0.757500 -0.107756 -0.184580 6 1 0 1.185442 0.591888 -0.907715 7 1 0 1.127351 0.212196 0.797735 8 1 0 1.188015 -1.101438 -0.347247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.608025 0.000000 3 H 1.797810 1.777472 0.000000 4 C 1.077325 1.102546 1.094568 0.000000 5 C 2.014661 2.439159 2.158026 1.550254 0.000000 6 H 2.478439 2.833135 3.111378 2.250546 1.093416 7 H 2.070622 3.093006 2.438587 2.056440 1.097316 8 H 2.990832 3.122007 2.517018 2.285678 1.095083 6 7 8 6 H 0.000000 7 H 1.748170 0.000000 8 H 1.783671 1.743645 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.8533759 19.6078331 19.1070048 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0004395858 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9986830171 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000553 0.003416 0.002853 Rot= 1.000000 0.000027 -0.000557 0.000548 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7862825788 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008729789 0.005903157 0.022738461 2 1 0.018251950 -0.018654147 -0.022552327 3 1 -0.003103108 0.005705035 0.002531084 4 6 0.000303636 0.010330363 0.009149181 5 6 -0.002695721 0.001327377 0.000611622 6 1 -0.003928151 -0.001163305 -0.003023178 7 1 0.007800608 -0.002719131 -0.003436282 8 1 -0.007899424 -0.000729348 -0.006018561 ------------------------------------------------------------------- Cartesian Forces: Max 0.022738461 RMS 0.009728491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.44941 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.792851 0.961455 0.558957 2 1 0 -1.602916 0.236005 -0.647890 3 1 0 -1.086581 -0.805456 0.695253 4 6 0 -0.772084 0.014814 0.041985 5 6 0 0.756004 -0.106948 -0.184150 6 1 0 1.183155 0.591239 -0.909407 7 1 0 1.131872 0.210691 0.795886 8 1 0 1.183401 -1.101800 -0.350634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624488 0.000000 3 H 1.796337 1.776309 0.000000 4 C 1.078804 1.102331 1.094765 0.000000 5 C 2.023029 2.428409 2.157865 1.549521 0.000000 6 H 2.489528 2.820775 3.110850 2.249527 1.093582 7 H 2.079505 3.092603 2.442174 2.057130 1.096651 8 H 2.998324 3.105100 2.516847 2.285804 1.095498 6 7 8 6 H 0.000000 7 H 1.747990 0.000000 8 H 1.782865 1.743501 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.5243145 19.6106040 19.1464692 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9981601780 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9964004581 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.71D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000500 0.003353 0.002854 Rot= 1.000000 0.000022 -0.000514 0.000507 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7885832458 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.01D-02 5.21D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 8.83D-04 7.58D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 9.19D-06 9.15D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.13D-08 4.81D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.86D-10 3.20D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 6.08D-13 1.69D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.80D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008900922 0.005100696 0.020513621 2 1 0.018113696 -0.017114421 -0.020371768 3 1 -0.002989794 0.005499329 0.002396500 4 6 0.000483330 0.009175802 0.008196139 5 6 -0.002459279 0.001484928 0.000922944 6 1 -0.004028216 -0.001087526 -0.002860038 7 1 0.007932299 -0.002534552 -0.003030706 8 1 -0.008151114 -0.000524255 -0.005766692 ------------------------------------------------------------------- Cartesian Forces: Max 0.020513621 RMS 0.009064113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.49940 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798383 0.964370 0.570951 2 1 0 -1.591838 0.225914 -0.659857 3 1 0 -1.088393 -0.802137 0.696693 4 6 0 -0.771692 0.020133 0.046810 5 6 0 0.754553 -0.105992 -0.183500 6 1 0 1.180642 0.590596 -0.911122 7 1 0 1.136803 0.209185 0.794140 8 1 0 1.178307 -1.102069 -0.354115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.640054 0.000000 3 H 1.794565 1.774986 0.000000 4 C 1.080287 1.101982 1.094887 0.000000 5 C 2.031374 2.417153 2.157732 1.548669 0.000000 6 H 2.500558 2.807628 3.110192 2.248259 1.093718 7 H 2.089274 3.091905 2.446174 2.058300 1.096007 8 H 3.005532 3.087187 2.516364 2.285296 1.095832 6 7 8 6 H 0.000000 7 H 1.747946 0.000000 8 H 1.781959 1.743445 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.2041331 19.6163907 19.1889010 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9985579488 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9967948569 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000440 0.003289 0.002864 Rot= 1.000000 0.000017 -0.000470 0.000465 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7907245383 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008987450 0.004355241 0.018349746 2 1 0.017796931 -0.015590932 -0.018343150 3 1 -0.002874399 0.005242518 0.002272887 4 6 0.000684444 0.008077888 0.007365053 5 6 -0.002214557 0.001610551 0.001193827 6 1 -0.004101982 -0.000994729 -0.002693173 7 1 0.008028635 -0.002350364 -0.002641226 8 1 -0.008331622 -0.000350172 -0.005503965 ------------------------------------------------------------------- Cartesian Forces: Max 0.018349746 RMS 0.008427127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.54939 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.804368 0.967037 0.582455 2 1 0 -1.580185 0.216055 -0.671453 3 1 0 -1.090266 -0.798756 0.698167 4 6 0 -0.771128 0.025155 0.051495 5 6 0 0.753157 -0.104891 -0.182635 6 1 0 1.177898 0.589969 -0.912858 7 1 0 1.142163 0.207686 0.792514 8 1 0 1.172731 -1.102256 -0.357686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654736 0.000000 3 H 1.792526 1.773618 0.000000 4 C 1.081742 1.101667 1.094926 0.000000 5 C 2.039675 2.405501 2.157654 1.547635 0.000000 6 H 2.511477 2.793763 3.109425 2.246708 1.093829 7 H 2.099934 3.091027 2.450626 2.059881 1.095420 8 H 3.012434 3.068377 2.515570 2.284091 1.096094 6 7 8 6 H 0.000000 7 H 1.748059 0.000000 8 H 1.780974 1.743514 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.8921785 19.6258820 19.2347465 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0016660853 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9998993960 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.67D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000337 0.003208 0.002905 Rot= 1.000000 0.000013 -0.000434 0.000421 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7927132103 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008987211 0.003676213 0.016266042 2 1 0.017381866 -0.014114597 -0.016407143 3 1 -0.002752936 0.004932889 0.002164947 4 6 0.000794883 0.007068836 0.006571445 5 6 -0.001933351 0.001700617 0.001445199 6 1 -0.004150913 -0.000887463 -0.002522036 7 1 0.008087259 -0.002174870 -0.002287333 8 1 -0.008439599 -0.000201625 -0.005231122 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381866 RMS 0.007817960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.59937 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.810797 0.969455 0.593407 2 1 0 -1.567957 0.206458 -0.682627 3 1 0 -1.092199 -0.795342 0.699682 4 6 0 -0.770445 0.029873 0.056013 5 6 0 0.751849 -0.103649 -0.181535 6 1 0 1.174912 0.589375 -0.914606 7 1 0 1.147974 0.206193 0.791005 8 1 0 1.166664 -1.102362 -0.361339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668448 0.000000 3 H 1.790248 1.772210 0.000000 4 C 1.083159 1.101271 1.094904 0.000000 5 C 2.047913 2.393483 2.157660 1.546492 0.000000 6 H 2.522222 2.779167 3.108562 2.244896 1.093918 7 H 2.111492 3.089964 2.455563 2.061949 1.094875 8 H 3.018993 3.048670 2.514456 2.282221 1.096280 6 7 8 6 H 0.000000 7 H 1.748331 0.000000 8 H 1.779929 1.743721 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.5907173 19.6381914 19.2829018 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0071184158 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0053478696 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.64D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000242 0.003123 0.002941 Rot= 1.000000 0.000009 -0.000391 0.000376 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7945561910 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008905538 0.003064727 0.014271327 2 1 0.016826464 -0.012685947 -0.014615299 3 1 -0.002627255 0.004582942 0.002061303 4 6 0.000894605 0.006138221 0.005880097 5 6 -0.001651023 0.001756003 0.001657265 6 1 -0.004171704 -0.000769684 -0.002344148 7 1 0.008104693 -0.002007232 -0.001961746 8 1 -0.008470243 -0.000079029 -0.004948799 ------------------------------------------------------------------- Cartesian Forces: Max 0.016826464 RMS 0.007237352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.64936 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.817655 0.971627 0.603746 2 1 0 -1.555209 0.197164 -0.693373 3 1 0 -1.094191 -0.791935 0.701242 4 6 0 -0.769639 0.034279 0.060390 5 6 0 0.750649 -0.102273 -0.180195 6 1 0 1.171677 0.588826 -0.916356 7 1 0 1.154257 0.204705 0.789615 8 1 0 1.160110 -1.102394 -0.365069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.681160 0.000000 3 H 1.787772 1.770820 0.000000 4 C 1.084511 1.100822 1.094830 0.000000 5 C 2.056065 2.381175 2.157776 1.545252 0.000000 6 H 2.532724 2.763879 3.107617 2.242825 1.093991 7 H 2.123948 3.088773 2.461020 2.064508 1.094380 8 H 3.025181 3.028133 2.513021 2.279687 1.096393 6 7 8 6 H 0.000000 7 H 1.748769 0.000000 8 H 1.778841 1.744086 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.3005224 19.6531095 19.3329126 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0146887951 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0129141199 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.60D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000135 0.003029 0.002993 Rot= 1.000000 0.000005 -0.000351 0.000331 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7962604515 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008746108 0.002529566 0.012382735 2 1 0.016152043 -0.011319482 -0.012960989 3 1 -0.002496770 0.004200095 0.001960132 4 6 0.000970981 0.005287689 0.005272413 5 6 -0.001372327 0.001777797 0.001831281 6 1 -0.004163879 -0.000645004 -0.002158390 7 1 0.008078328 -0.001850792 -0.001669082 8 1 -0.008422268 0.000020132 -0.004658100 ------------------------------------------------------------------- Cartesian Forces: Max 0.016152043 RMS 0.006685066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.69934 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.824922 0.973569 0.613417 2 1 0 -1.541999 0.188208 -0.703684 3 1 0 -1.096237 -0.788573 0.702848 4 6 0 -0.768715 0.038369 0.064647 5 6 0 0.749575 -0.100775 -0.178613 6 1 0 1.168191 0.588338 -0.918095 7 1 0 1.161027 0.203220 0.788343 8 1 0 1.153081 -1.102356 -0.368863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.692852 0.000000 3 H 1.785148 1.769501 0.000000 4 C 1.085775 1.100341 1.094716 0.000000 5 C 2.064115 2.368654 2.158023 1.543937 0.000000 6 H 2.542917 2.747946 3.106601 2.240502 1.094051 7 H 2.137295 3.087510 2.467023 2.067563 1.093943 8 H 3.030980 3.006845 2.511267 2.276508 1.096438 6 7 8 6 H 0.000000 7 H 1.749370 0.000000 8 H 1.777732 1.744626 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.0220820 19.6703070 19.3842087 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0240634697 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0222843858 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.56D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000019 0.002928 0.003058 Rot= 1.000000 0.000002 -0.000312 0.000287 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7978328709 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.00D-02 5.58D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 6.84D-04 6.72D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 6.34D-06 7.36D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 3.28D-08 3.74D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.23D-10 2.55D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 4.15D-13 1.63D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.25D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008513936 0.002074049 0.010613782 2 1 0.015378711 -0.010028237 -0.011438566 3 1 -0.002361048 0.003794030 0.001858784 4 6 0.001017343 0.004518917 0.004735330 5 6 -0.001103927 0.001767785 0.001967087 6 1 -0.004126970 -0.000517095 -0.001964018 7 1 0.008005561 -0.001708262 -0.001412094 8 1 -0.008295733 0.000098813 -0.004360305 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378711 RMS 0.006160586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004204667 Current lowest Hessian eigenvalue = 0.0009038507 Pt 55 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.74933 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.832575 0.975295 0.622359 2 1 0 -1.528369 0.179612 -0.713530 3 1 0 -1.098333 -0.785296 0.704498 4 6 0 -0.767713 0.042155 0.068792 5 6 0 0.748654 -0.099169 -0.176782 6 1 0 1.164449 0.587925 -0.919799 7 1 0 1.168295 0.201725 0.787172 8 1 0 1.145592 -1.102247 -0.372711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.703478 0.000000 3 H 1.782429 1.768270 0.000000 4 C 1.086919 1.099782 1.094580 0.000000 5 C 2.072048 2.355982 2.158421 1.542610 0.000000 6 H 2.552725 2.731398 3.105520 2.237951 1.094102 7 H 2.151523 3.086194 2.473590 2.071149 1.093546 8 H 3.036360 2.984860 2.509190 2.272733 1.096409 6 7 8 6 H 0.000000 7 H 1.750118 0.000000 8 H 1.776610 1.745333 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.7573620 19.6889450 19.4356873 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0348495242 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0330657470 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.52D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000091 0.002825 0.003132 Rot= 1.000000 -0.000001 -0.000273 0.000244 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7992801866 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008217361 0.001708803 0.008981410 2 1 0.014500781 -0.008818597 -0.010068521 3 1 -0.002221647 0.003378983 0.001752864 4 6 0.001076818 0.003810320 0.004280947 5 6 -0.000878080 0.001735536 0.002053840 6 1 -0.004058540 -0.000389044 -0.001761584 7 1 0.007886987 -0.001578162 -0.001180709 8 1 -0.008088959 0.000152161 -0.004058247 ------------------------------------------------------------------- Cartesian Forces: Max 0.014500781 RMS 0.005663101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.79932 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.840584 0.976854 0.630550 2 1 0 -1.514438 0.171408 -0.722967 3 1 0 -1.100475 -0.782145 0.706191 4 6 0 -0.766568 0.045615 0.072887 5 6 0 0.747862 -0.097467 -0.174721 6 1 0 1.160456 0.587603 -0.921453 7 1 0 1.176068 0.200221 0.786114 8 1 0 1.137680 -1.102087 -0.376601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.713135 0.000000 3 H 1.779703 1.767235 0.000000 4 C 1.087967 1.099326 1.094420 0.000000 5 C 2.079853 2.343260 2.158967 1.541194 0.000000 6 H 2.562107 2.714346 3.104391 2.235148 1.094150 7 H 2.166621 3.084960 2.480742 2.075194 1.093244 8 H 3.041362 2.962346 2.506820 2.268353 1.096347 6 7 8 6 H 0.000000 7 H 1.751026 0.000000 8 H 1.775509 1.746249 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.5026701 19.7097510 19.4879134 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0467912891 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0450025637 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.48D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000225 0.002705 0.003227 Rot= 1.000000 -0.000003 -0.000244 0.000201 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8006087609 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007858253 0.001409525 0.007483312 2 1 0.013604707 -0.007711009 -0.008770271 3 1 -0.002074521 0.002957964 0.001647841 4 6 0.001027719 0.003208583 0.003823696 5 6 -0.000635035 0.001668140 0.002120682 6 1 -0.003964092 -0.000264496 -0.001550815 7 1 0.007713318 -0.001470908 -0.001003416 8 1 -0.007813843 0.000202202 -0.003751029 ------------------------------------------------------------------- Cartesian Forces: Max 0.013604707 RMS 0.005190736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.84930 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.848918 0.978272 0.637951 2 1 0 -1.500225 0.163595 -0.731940 3 1 0 -1.102654 -0.779152 0.707923 4 6 0 -0.765368 0.048776 0.076900 5 6 0 0.747232 -0.095688 -0.172422 6 1 0 1.156212 0.587383 -0.923029 7 1 0 1.184348 0.198686 0.785137 8 1 0 1.129374 -1.101870 -0.380519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.721773 0.000000 3 H 1.777025 1.766364 0.000000 4 C 1.088908 1.098827 1.094265 0.000000 5 C 2.087531 2.330526 2.159678 1.539802 0.000000 6 H 2.570992 2.696807 3.103208 2.232135 1.094195 7 H 2.182564 3.083778 2.488475 2.079775 1.092998 8 H 3.045966 2.939335 2.504157 2.263463 1.096239 6 7 8 6 H 0.000000 7 H 1.752059 0.000000 8 H 1.774433 1.747347 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.2608225 19.7312755 19.5392032 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0593179050 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0575239849 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000330 0.002589 0.003309 Rot= 1.000000 -0.000005 -0.000209 0.000162 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8018245459 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007448405 0.001175241 0.006123396 2 1 0.012643929 -0.006698550 -0.007603300 3 1 -0.001923239 0.002550343 0.001533875 4 6 0.000980733 0.002680038 0.003436667 5 6 -0.000432072 0.001579748 0.002142432 6 1 -0.003838937 -0.000146106 -0.001333303 7 1 0.007486667 -0.001380499 -0.000857445 8 1 -0.007468677 0.000239785 -0.003442321 ------------------------------------------------------------------- Cartesian Forces: Max 0.012643929 RMS 0.004741680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.89929 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.857542 0.979588 0.644534 2 1 0 -1.485803 0.156172 -0.740457 3 1 0 -1.104862 -0.776343 0.709683 4 6 0 -0.764117 0.051650 0.080858 5 6 0 0.746757 -0.093850 -0.169897 6 1 0 1.151725 0.587279 -0.924497 7 1 0 1.193129 0.197101 0.784225 8 1 0 1.120713 -1.101597 -0.384450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.729430 0.000000 3 H 1.774459 1.765675 0.000000 4 C 1.089738 1.098323 1.094121 0.000000 5 C 2.095076 2.317839 2.160545 1.538438 0.000000 6 H 2.579325 2.678857 3.101967 2.228921 1.094238 7 H 2.199330 3.082695 2.496781 2.084872 1.092817 8 H 3.050186 2.915931 2.501221 2.258114 1.096098 6 7 8 6 H 0.000000 7 H 1.753193 0.000000 8 H 1.773391 1.748616 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.0319057 19.7533228 19.5891803 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0721706781 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0703713661 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000432 0.002471 0.003400 Rot= 1.000000 -0.000007 -0.000178 0.000125 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8029329709 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006994953 0.001000154 0.004905842 2 1 0.011644707 -0.005785007 -0.006547218 3 1 -0.001768424 0.002163479 0.001414605 4 6 0.000920048 0.002222894 0.003091421 5 6 -0.000261332 0.001472787 0.002126176 6 1 -0.003684168 -0.000035415 -0.001111998 7 1 0.007204826 -0.001308003 -0.000744216 8 1 -0.007060704 0.000269113 -0.003134611 ------------------------------------------------------------------- Cartesian Forces: Max 0.011644707 RMS 0.004313627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.94927 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.866423 0.980847 0.650285 2 1 0 -1.471238 0.149128 -0.748518 3 1 0 -1.107090 -0.773737 0.711465 4 6 0 -0.762830 0.054256 0.084780 5 6 0 0.746433 -0.091972 -0.167161 6 1 0 1.147003 0.587306 -0.925825 7 1 0 1.202401 0.195439 0.783354 8 1 0 1.111745 -1.101267 -0.388380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.736148 0.000000 3 H 1.772069 1.765173 0.000000 4 C 1.090458 1.097829 1.093994 0.000000 5 C 2.102490 2.305248 2.161558 1.537117 0.000000 6 H 2.587060 2.660568 3.100660 2.225517 1.094278 7 H 2.216891 3.081740 2.505638 2.090471 1.092699 8 H 3.054042 2.892229 2.498032 2.252365 1.095933 6 7 8 6 H 0.000000 7 H 1.754400 0.000000 8 H 1.772391 1.750036 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.8162345 19.7755764 19.6373711 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0850742136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0832693722 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.36D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000523 0.002352 0.003493 Rot= 1.000000 -0.000008 -0.000150 0.000092 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8039388863 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.99D-02 5.94D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.81D-04 6.33D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.26D-06 7.43D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.71D-08 4.09D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 7.40D-11 2.29D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.37D-13 1.34D-07. 5 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 7.88D-16 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 131 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006505155 0.000874464 0.003829626 2 1 0.010621709 -0.004969628 -0.005591997 3 1 -0.001610936 0.001805620 0.001292222 4 6 0.000846014 0.001832109 0.002776967 5 6 -0.000121021 0.001351201 0.002074841 6 1 -0.003500245 0.000066452 -0.000890403 7 1 0.006866884 -0.001252529 -0.000660376 8 1 -0.006597250 0.000292311 -0.002830880 ------------------------------------------------------------------- Cartesian Forces: Max 0.010621709 RMS 0.003904173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.99926 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.875532 0.982081 0.655178 2 1 0 -1.456573 0.142434 -0.756098 3 1 0 -1.109326 -0.771344 0.713257 4 6 0 -0.761550 0.056630 0.088670 5 6 0 0.746268 -0.090076 -0.164221 6 1 0 1.142059 0.587476 -0.926968 7 1 0 1.212143 0.193659 0.782478 8 1 0 1.102512 -1.100860 -0.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.741930 0.000000 3 H 1.769897 1.764816 0.000000 4 C 1.091047 1.097294 1.093891 0.000000 5 C 2.109780 2.292791 2.162712 1.535901 0.000000 6 H 2.594141 2.641997 3.099268 2.221946 1.094308 7 H 2.235218 3.080891 2.515003 2.096571 1.092605 8 H 3.057532 2.868284 2.494606 2.246295 1.095724 6 7 8 6 H 0.000000 7 H 1.755622 0.000000 8 H 1.771417 1.751539 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.6169311 19.7972458 19.6827850 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0978373377 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0960269032 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000598 0.002239 0.003583 Rot= 1.000000 -0.000009 -0.000123 0.000065 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8048465870 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005988664 0.000803609 0.002901219 2 1 0.009563901 -0.004246111 -0.004757870 3 1 -0.001454028 0.001485757 0.001169009 4 6 0.000809432 0.001476186 0.002504447 5 6 -0.000046632 0.001231107 0.001976991 6 1 -0.003284452 0.000160531 -0.000675139 7 1 0.006481150 -0.001206118 -0.000580821 8 1 -0.006080708 0.000295040 -0.002537836 ------------------------------------------------------------------- Cartesian Forces: Max 0.009563901 RMS 0.003511008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.04925 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.884834 0.983370 0.659248 2 1 0 -1.441926 0.136063 -0.763281 3 1 0 -1.111566 -0.769168 0.715066 4 6 0 -0.760208 0.058759 0.092574 5 6 0 0.746197 -0.088168 -0.161118 6 1 0 1.136912 0.587814 -0.927908 7 1 0 1.222344 0.191741 0.781621 8 1 0 1.093082 -1.100411 -0.396202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.746961 0.000000 3 H 1.768025 1.764678 0.000000 4 C 1.091585 1.096907 1.093805 0.000000 5 C 2.116945 2.280518 2.163964 1.534667 0.000000 6 H 2.600574 2.623278 3.097808 2.218185 1.094338 7 H 2.254296 3.080285 2.524859 2.103088 1.092621 8 H 3.060763 2.844272 2.491007 2.239924 1.095550 6 7 8 6 H 0.000000 7 H 1.756889 0.000000 8 H 1.770518 1.753178 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.4277344 19.8195093 19.7266596 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1102375039 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1084215016 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.28D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000677 0.002118 0.003677 Rot= 1.000000 -0.000010 -0.000107 0.000038 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8056597522 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005443434 0.000738053 0.002092286 2 1 0.008550731 -0.003619220 -0.003950544 3 1 -0.001292933 0.001201758 0.001052583 4 6 0.000670430 0.001214849 0.002197252 5 6 0.000068588 0.001084174 0.001874292 6 1 -0.003046535 0.000243117 -0.000464873 7 1 0.006028111 -0.001180791 -0.000550004 8 1 -0.005534959 0.000318061 -0.002250992 ------------------------------------------------------------------- Cartesian Forces: Max 0.008550731 RMS 0.003132088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.09924 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.894300 0.984731 0.662471 2 1 0 -1.427301 0.129958 -0.769997 3 1 0 -1.113797 -0.767190 0.716891 4 6 0 -0.758901 0.060698 0.096452 5 6 0 0.746261 -0.086276 -0.157851 6 1 0 1.131578 0.588337 -0.928594 7 1 0 1.232965 0.189625 0.780722 8 1 0 1.083495 -1.099883 -0.400094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.751197 0.000000 3 H 1.766456 1.764652 0.000000 4 C 1.092037 1.096490 1.093753 0.000000 5 C 2.124011 2.268447 2.165325 1.533553 0.000000 6 H 2.606299 2.604444 3.096253 2.214279 1.094356 7 H 2.274078 3.079822 2.535125 2.110065 1.092667 8 H 3.063712 2.820183 2.487254 2.233367 1.095357 6 7 8 6 H 0.000000 7 H 1.758127 0.000000 8 H 1.769663 1.754850 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2545700 19.8406364 19.7670804 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1219779204 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1201564494 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000726 0.002011 0.003749 Rot= 1.000000 -0.000010 -0.000084 0.000018 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8063816713 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004882235 0.000694398 0.001408068 2 1 0.007522054 -0.003073363 -0.003250218 3 1 -0.001133744 0.000964668 0.000939282 4 6 0.000570509 0.000987636 0.001935547 5 6 0.000131579 0.000942358 0.001734587 6 1 -0.002778617 0.000316123 -0.000267453 7 1 0.005525759 -0.001160972 -0.000519553 8 1 -0.004955304 0.000329153 -0.001980260 ------------------------------------------------------------------- Cartesian Forces: Max 0.007522054 RMS 0.002765714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.14922 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.903901 0.986211 0.664844 2 1 0 -1.412769 0.124057 -0.776267 3 1 0 -1.116008 -0.765385 0.718747 4 6 0 -0.757618 0.062469 0.100326 5 6 0 0.746430 -0.084411 -0.154450 6 1 0 1.126087 0.589077 -0.928981 7 1 0 1.243973 0.187252 0.779767 8 1 0 1.073805 -1.099270 -0.403986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.754725 0.000000 3 H 1.765215 1.764721 0.000000 4 C 1.092419 1.096099 1.093722 0.000000 5 C 2.130978 2.256603 2.166766 1.532529 0.000000 6 H 2.611292 2.585606 3.094603 2.210234 1.094360 7 H 2.294537 3.079531 2.545732 2.117445 1.092754 8 H 3.066423 2.796100 2.483403 2.226674 1.095163 6 7 8 6 H 0.000000 7 H 1.759312 0.000000 8 H 1.768861 1.756521 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0973207 19.8608695 19.8042638 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1330710778 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1312443430 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.22D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000767 0.001908 0.003818 Rot= 1.000000 -0.000010 -0.000068 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8070152624 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004308277 0.000661616 0.000840544 2 1 0.006505420 -0.002604451 -0.002626332 3 1 -0.000976676 0.000771291 0.000837337 4 6 0.000472717 0.000799745 0.001684076 5 6 0.000172134 0.000801758 0.001572280 6 1 -0.002484375 0.000380018 -0.000087271 7 1 0.004973503 -0.001145113 -0.000492055 8 1 -0.004354446 0.000335135 -0.001728580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505420 RMS 0.002410698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.19921 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.913607 0.987858 0.666355 2 1 0 -1.398391 0.118277 -0.782096 3 1 0 -1.118189 -0.763710 0.720665 4 6 0 -0.756368 0.064095 0.104197 5 6 0 0.746691 -0.082585 -0.150940 6 1 0 1.120477 0.590077 -0.929017 7 1 0 1.255319 0.184548 0.778745 8 1 0 1.064068 -1.098560 -0.407908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.757611 0.000000 3 H 1.764312 1.764852 0.000000 4 C 1.092742 1.095739 1.093713 0.000000 5 C 2.137851 2.245012 2.168272 1.531599 0.000000 6 H 2.615519 2.566882 3.092866 2.206068 1.094347 7 H 2.315638 3.079415 2.556581 2.125185 1.092876 8 H 3.068938 2.772078 2.479526 2.219912 1.094974 6 7 8 6 H 0.000000 7 H 1.760423 0.000000 8 H 1.768116 1.758149 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9565747 19.8800149 19.8380024 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1434106616 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1415789608 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000795 0.001812 0.003873 Rot= 1.000000 -0.000009 -0.000054 -0.000010 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8075632076 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.97D-02 6.13D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.98D-04 6.55D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.37D-06 6.83D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.23D-08 3.80D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.82D-11 2.32D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.04D-13 1.19D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 7.32D-16 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003725738 0.000631327 0.000379901 2 1 0.005509331 -0.002205003 -0.002071521 3 1 -0.000822132 0.000621033 0.000750211 4 6 0.000376097 0.000645544 0.001438232 5 6 0.000195330 0.000664475 0.001391660 6 1 -0.002165926 0.000434612 0.000072220 7 1 0.004375142 -0.001128813 -0.000461238 8 1 -0.003742104 0.000336826 -0.001499465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005509331 RMS 0.002066366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.24920 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.923388 0.989704 0.666945 2 1 0 -1.384220 0.112509 -0.787440 3 1 0 -1.120321 -0.762101 0.722698 4 6 0 -0.755191 0.065617 0.108051 5 6 0 0.747051 -0.080815 -0.147340 6 1 0 1.114806 0.591394 -0.928625 7 1 0 1.266930 0.181399 0.777619 8 1 0 1.054333 -1.097705 -0.411908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.759851 0.000000 3 H 1.763721 1.764965 0.000000 4 C 1.092973 1.095345 1.093722 0.000000 5 C 2.144630 2.233700 2.169837 1.530816 0.000000 6 H 2.618918 2.548410 3.091052 2.201824 1.094310 7 H 2.337328 3.079408 2.567523 2.133237 1.092968 8 H 3.071251 2.748123 2.475698 2.213155 1.094753 6 7 8 6 H 0.000000 7 H 1.761393 0.000000 8 H 1.767402 1.759625 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8373237 19.8974008 19.8675089 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1531213810 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1512851157 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.17D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000809 0.001728 0.003913 Rot= 1.000000 -0.000008 -0.000040 -0.000017 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8080281418 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003143739 0.000621714 0.000032249 2 1 0.004518587 -0.001864877 -0.001614004 3 1 -0.000672739 0.000512736 0.000681709 4 6 0.000333986 0.000487143 0.001211707 5 6 0.000156294 0.000548369 0.001173096 6 1 -0.001823686 0.000481503 0.000205049 7 1 0.003752554 -0.001097948 -0.000387892 8 1 -0.003121256 0.000311359 -0.001301914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518587 RMS 0.001732546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.29919 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.933195 0.991869 0.666618 2 1 0 -1.370410 0.106601 -0.792407 3 1 0 -1.122381 -0.760473 0.724965 4 6 0 -0.754012 0.067010 0.111896 5 6 0 0.747428 -0.079096 -0.143715 6 1 0 1.109144 0.593132 -0.927746 7 1 0 1.278743 0.177709 0.776510 8 1 0 1.044683 -1.096752 -0.416120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.761707 0.000000 3 H 1.763490 1.765150 0.000000 4 C 1.093246 1.095116 1.093744 0.000000 5 C 2.151301 2.222728 2.171420 1.530035 0.000000 6 H 2.621476 2.530458 3.089240 2.197501 1.094273 7 H 2.359577 3.079702 2.578418 2.141508 1.093187 8 H 3.073542 2.724394 2.472110 2.206456 1.094618 6 7 8 6 H 0.000000 7 H 1.762336 0.000000 8 H 1.766811 1.761079 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7284517 19.9142281 19.8943576 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1615711929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1597308007 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.15D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000818 0.001634 0.003921 Rot= 1.000000 -0.000008 -0.000037 -0.000026 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8084127584 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002552693 0.000562733 -0.000253760 2 1 0.003608105 -0.001581539 -0.001147230 3 1 -0.000521008 0.000439302 0.000632139 4 6 0.000192099 0.000405444 0.000944123 5 6 0.000200198 0.000408783 0.000982875 6 1 -0.001472249 0.000513161 0.000319902 7 1 0.003067840 -0.001072875 -0.000356270 8 1 -0.002522292 0.000324991 -0.001121780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608105 RMS 0.001411439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.34917 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942943 0.994380 0.665184 2 1 0 -1.357056 0.100337 -0.796861 3 1 0 -1.124313 -0.758670 0.727625 4 6 0 -0.752931 0.068326 0.115655 5 6 0 0.747882 -0.077462 -0.140092 6 1 0 1.103614 0.595424 -0.926211 7 1 0 1.290564 0.173253 0.775398 8 1 0 1.035184 -1.095587 -0.420698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.763059 0.000000 3 H 1.763513 1.765253 0.000000 4 C 1.093464 1.094841 1.093779 0.000000 5 C 2.157824 2.212175 2.173037 1.529412 0.000000 6 H 2.622994 2.513312 3.087458 2.193189 1.094213 7 H 2.382216 3.080131 2.588898 2.149917 1.093382 8 H 3.075725 2.700841 2.468924 2.199937 1.094468 6 7 8 6 H 0.000000 7 H 1.763137 0.000000 8 H 1.766279 1.762333 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6411682 19.9287399 19.9166029 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1690660424 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1672220331 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000806 0.001548 0.003875 Rot= 1.000000 -0.000007 -0.000025 -0.000027 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8087204822 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001972094 0.000509658 -0.000454283 2 1 0.002715428 -0.001340400 -0.000777079 3 1 -0.000374310 0.000397362 0.000600373 4 6 0.000114888 0.000316566 0.000714269 5 6 0.000187486 0.000291876 0.000772556 6 1 -0.001106752 0.000535213 0.000404710 7 1 0.002372149 -0.001027960 -0.000285654 8 1 -0.001936795 0.000317686 -0.000974892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715428 RMS 0.001106263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 3.39915 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.952458 0.997384 0.662403 2 1 0 -1.344478 0.093392 -0.800765 3 1 0 -1.126009 -0.756477 0.730980 4 6 0 -0.751934 0.069546 0.119266 5 6 0 0.748363 -0.075936 -0.136573 6 1 0 1.098440 0.598509 -0.923794 7 1 0 1.302087 0.167733 0.774437 8 1 0 1.025989 -1.094150 -0.425953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764013 0.000000 3 H 1.763761 1.765290 0.000000 4 C 1.093659 1.094593 1.093819 0.000000 5 C 2.164063 2.202228 2.174639 1.528892 0.000000 6 H 2.623224 2.497624 3.085844 2.188986 1.094142 7 H 2.404962 3.080761 2.598403 2.158215 1.093583 8 H 3.077870 2.677658 2.466498 2.193733 1.094338 6 7 8 6 H 0.000000 7 H 1.763811 0.000000 8 H 1.765839 1.763381 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5732965 19.9413689 19.9348265 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1755477020 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1737006074 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.12D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000776 0.001442 0.003743 Rot= 1.000000 -0.000005 -0.000019 -0.000027 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8089562553 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001409968 0.000447150 -0.000585023 2 1 0.001882005 -0.001137064 -0.000469223 3 1 -0.000231433 0.000377573 0.000585742 4 6 0.000050246 0.000241339 0.000496525 5 6 0.000165885 0.000183061 0.000565277 6 1 -0.000744448 0.000544706 0.000460363 7 1 0.001675423 -0.000965017 -0.000196481 8 1 -0.001387711 0.000308254 -0.000857181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882005 RMS 0.000826831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04996 NET REACTION COORDINATE UP TO THIS POINT = 3.44911 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.961314 1.001063 0.657857 2 1 0 -1.333324 0.085308 -0.803964 3 1 0 -1.127231 -0.753562 0.735517 4 6 0 -0.751059 0.070631 0.122543 5 6 0 0.748833 -0.074584 -0.133346 6 1 0 1.094043 0.602748 -0.920137 7 1 0 1.312623 0.160724 0.773904 8 1 0 1.017429 -1.092329 -0.432374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764630 0.000000 3 H 1.764162 1.765271 0.000000 4 C 1.093834 1.094379 1.093863 0.000000 5 C 2.169706 2.193325 2.176131 1.528477 0.000000 6 H 2.621682 2.484623 3.084610 2.185116 1.094070 7 H 2.427020 3.081621 2.605816 2.165911 1.093769 8 H 3.079987 2.655362 2.465420 2.188141 1.094242 6 7 8 6 H 0.000000 7 H 1.764352 0.000000 8 H 1.765522 1.764196 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5243095 19.9519173 19.9489819 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1809019102 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1790522158 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.11D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000706 0.001280 0.003414 Rot= 1.000000 -0.000003 -0.000013 -0.000024 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8091285644 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.95D-02 6.18D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.11D-04 6.48D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.31D-06 6.74D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.09D-08 3.24D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.69D-11 2.40D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.61D-13 1.29D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 6.14D-16 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000894164 0.000377152 -0.000653631 2 1 0.001146089 -0.000966734 -0.000228625 3 1 -0.000098112 0.000371695 0.000579825 4 6 0.000004937 0.000177667 0.000304134 5 6 0.000132492 0.000083607 0.000370067 6 1 -0.000409877 0.000538525 0.000486513 7 1 0.001022125 -0.000882956 -0.000093617 8 1 -0.000903490 0.000301045 -0.000764666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146089 RMS 0.000593661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04990 NET REACTION COORDINATE UP TO THIS POINT = 3.49901 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.968621 1.005463 0.651134 2 1 0 -1.324775 0.075734 -0.806120 3 1 0 -1.127618 -0.749575 0.741734 4 6 0 -0.750373 0.071492 0.125142 5 6 0 0.749214 -0.073535 -0.130757 6 1 0 1.091167 0.608440 -0.914902 7 1 0 1.320855 0.151922 0.774179 8 1 0 1.010152 -1.089941 -0.440409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764888 0.000000 3 H 1.764553 1.765180 0.000000 4 C 1.093893 1.094168 1.093916 0.000000 5 C 2.174062 2.186281 2.177330 1.528161 0.000000 6 H 2.617789 2.476365 3.084096 2.182034 1.094031 7 H 2.446502 3.082614 2.609362 2.172028 1.093853 8 H 3.081838 2.635228 2.466449 2.183626 1.094100 6 7 8 6 H 0.000000 7 H 1.764698 0.000000 8 H 1.765277 1.764649 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4991218 19.9606566 19.9594906 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1859627841 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1841109446 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000560 0.001003 0.002723 Rot= 1.000000 -0.000000 -0.000007 -0.000017 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8092524690 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000490946 0.000352329 -0.000641282 2 1 0.000563692 -0.000827082 -0.000093488 3 1 0.000016100 0.000371635 0.000568301 4 6 0.000007085 0.000082602 0.000158062 5 6 0.000063191 0.000048155 0.000181972 6 1 -0.000155900 0.000510450 0.000492230 7 1 0.000513492 -0.000780581 0.000038910 8 1 -0.000516713 0.000242491 -0.000704706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827082 RMS 0.000435107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04980 NET REACTION COORDINATE UP TO THIS POINT = 3.54881 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.973491 1.010466 0.642670 2 1 0 -1.319909 0.065053 -0.807192 3 1 0 -1.126834 -0.744590 0.749536 4 6 0 -0.749902 0.072005 0.126715 5 6 0 0.749393 -0.072895 -0.129168 6 1 0 1.090204 0.615377 -0.908311 7 1 0 1.325601 0.141838 0.775663 8 1 0 1.004937 -1.087254 -0.449913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765194 0.000000 3 H 1.764980 1.765276 0.000000 4 C 1.094034 1.094138 1.093988 0.000000 5 C 2.176635 2.181916 2.177963 1.527861 0.000000 6 H 2.611604 2.474212 3.084352 2.180028 1.094045 7 H 2.461306 3.083836 2.607849 2.175712 1.094004 8 H 3.083561 2.619230 2.469928 2.180789 1.094123 6 7 8 6 H 0.000000 7 H 1.765055 0.000000 8 H 1.765320 1.765087 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4712978 19.9680557 19.9677646 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1888824598 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1870285998 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000342 0.000605 0.001660 Rot= 1.000000 0.000003 -0.000004 -0.000011 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8093480116 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000231016 0.000266538 -0.000632748 2 1 0.000243872 -0.000719393 0.000031410 3 1 0.000088336 0.000377930 0.000526995 4 6 -0.000043623 0.000062623 0.000066621 5 6 0.000074745 -0.000004584 0.000082623 6 1 -0.000009918 0.000455179 0.000489671 7 1 0.000170897 -0.000700252 0.000066027 8 1 -0.000293291 0.000261958 -0.000630599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719393 RMS 0.000358068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04983 NET REACTION COORDINATE UP TO THIS POINT = 3.59863 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.976260 1.015476 0.633349 2 1 0 -1.317952 0.054114 -0.807283 3 1 0 -1.125219 -0.739051 0.758055 4 6 0 -0.749630 0.072247 0.127442 5 6 0 0.749428 -0.072594 -0.128404 6 1 0 1.090747 0.622773 -0.901037 7 1 0 1.327394 0.131349 0.777851 8 1 0 1.001492 -1.084315 -0.459973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765330 0.000000 3 H 1.765250 1.765372 0.000000 4 C 1.094068 1.094088 1.094050 0.000000 5 C 2.177651 2.179677 2.178136 1.527616 0.000000 6 H 2.604049 2.476690 3.085070 2.178952 1.094073 7 H 2.471717 3.084877 2.602556 2.177281 1.094045 8 H 3.084798 2.607002 2.475015 2.179247 1.094100 6 7 8 6 H 0.000000 7 H 1.765266 0.000000 8 H 1.765405 1.765294 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4555398 19.9746723 19.9745493 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1920862531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1902306177 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000161 0.000286 0.000783 Rot= 1.000000 0.000004 -0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8094296886 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000112934 0.000229886 -0.000582124 2 1 0.000082441 -0.000634804 0.000063727 3 1 0.000120689 0.000373973 0.000471063 4 6 -0.000043319 0.000023921 0.000040649 5 6 0.000056012 -0.000004844 0.000019483 6 1 0.000048543 0.000395283 0.000470111 7 1 0.000022815 -0.000622807 0.000089756 8 1 -0.000174248 0.000239392 -0.000572665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634804 RMS 0.000315830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04993 NET REACTION COORDINATE UP TO THIS POINT = 3.64856 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.977920 1.020371 0.623784 2 1 0 -1.317545 0.043235 -0.806859 3 1 0 -1.123186 -0.733265 0.766747 4 6 0 -0.749454 0.072341 0.127725 5 6 0 0.749376 -0.072466 -0.128083 6 1 0 1.092040 0.630203 -0.893511 7 1 0 1.327627 0.120852 0.780356 8 1 0 0.999063 -1.081271 -0.470160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765468 0.000000 3 H 1.765440 1.765492 0.000000 4 C 1.094089 1.094085 1.094087 0.000000 5 C 2.177877 2.178598 2.178042 1.527383 0.000000 6 H 2.595988 2.481561 3.085892 2.178356 1.094095 7 H 2.479757 3.085808 2.595416 2.177738 1.094078 8 H 3.085786 2.597028 2.480925 2.178440 1.094097 6 7 8 6 H 0.000000 7 H 1.765438 0.000000 8 H 1.765507 1.765459 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4419840 19.9807762 19.9807173 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1950166332 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1931594011 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000065 0.000116 0.000317 Rot= 1.000000 0.000004 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8095023445 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000064206 0.000194799 -0.000526766 2 1 0.000022678 -0.000559583 0.000082061 3 1 0.000126168 0.000354497 0.000413540 4 6 -0.000050379 0.000007395 0.000025312 5 6 0.000055562 -0.000003012 -0.000003733 6 1 0.000064164 0.000340279 0.000438517 7 1 -0.000035867 -0.000554803 0.000081514 8 1 -0.000118119 0.000220428 -0.000510445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559583 RMS 0.000282099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 3.69853 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.979126 1.025137 0.614129 2 1 0 -1.317812 0.032440 -0.806145 3 1 0 -1.120990 -0.727330 0.775439 4 6 0 -0.749329 0.072370 0.127813 5 6 0 0.749295 -0.072418 -0.127955 6 1 0 1.093658 0.637565 -0.885853 7 1 0 1.327186 0.110374 0.782919 8 1 0 0.997117 -1.078138 -0.480346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765597 0.000000 3 H 1.765583 1.765615 0.000000 4 C 1.094109 1.094096 1.094107 0.000000 5 C 2.177788 2.178042 2.177842 1.527172 0.000000 6 H 2.587778 2.487512 3.086665 2.177973 1.094108 7 H 2.486837 3.086618 2.587541 2.177733 1.094103 8 H 3.086613 2.588131 2.487256 2.177980 1.094106 6 7 8 6 H 0.000000 7 H 1.765578 0.000000 8 H 1.765615 1.765600 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4300490 19.9862511 19.9862356 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1976463634 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1957877069 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000024 0.000040 0.000113 Rot= 1.000000 0.000003 0.000002 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8095667572 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.95D-02 6.19D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.18D-04 6.40D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.33D-06 6.68D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.17D-08 3.80D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.30D-11 2.62D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.52D-13 1.23D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 5.63D-16 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000044012 0.000158250 -0.000469633 2 1 0.000005284 -0.000488039 0.000091387 3 1 0.000117577 0.000324903 0.000355664 4 6 -0.000057011 0.000004535 0.000017896 5 6 0.000059272 -0.000003215 -0.000009370 6 1 0.000063481 0.000288410 0.000397638 7 1 -0.000054637 -0.000489508 0.000061265 8 1 -0.000089954 0.000204662 -0.000444846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489508 RMS 0.000248892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 3.74851 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.980206 1.029740 0.604398 2 1 0 -1.318337 0.021700 -0.805193 3 1 0 -1.118758 -0.721231 0.784049 4 6 0 -0.749238 0.072379 0.127829 5 6 0 0.749219 -0.072403 -0.127902 6 1 0 1.095430 0.644797 -0.878061 7 1 0 1.326490 0.099875 0.785372 8 1 0 0.995399 -1.074856 -0.490492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765623 0.000000 3 H 1.765607 1.765635 0.000000 4 C 1.094077 1.094063 1.094068 0.000000 5 C 2.177589 2.177698 2.177607 1.527002 0.000000 6 H 2.579560 2.493959 3.087275 2.177677 1.094064 7 H 2.493641 3.087251 2.579429 2.177559 1.094071 8 H 3.087252 2.579699 2.493826 2.177666 1.094070 6 7 8 6 H 0.000000 7 H 1.765599 0.000000 8 H 1.765622 1.765628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4281475 19.9910677 19.9910414 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008101882 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1989503807 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000008 0.000013 0.000036 Rot= 1.000000 0.000002 0.000003 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8096228414 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037419 0.000151013 -0.000395886 2 1 -0.000009393 -0.000418400 0.000066582 3 1 0.000094845 0.000263734 0.000318291 4 6 -0.000029600 0.000004067 0.000006402 5 6 0.000029892 -0.000004339 -0.000003454 6 1 0.000064064 0.000261932 0.000327055 7 1 -0.000043008 -0.000417251 0.000068209 8 1 -0.000069381 0.000159245 -0.000387199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418400 RMS 0.000212387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 3.79849 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.981242 1.034328 0.594654 2 1 0 -1.318956 0.010982 -0.804201 3 1 0 -1.116533 -0.715110 0.792658 4 6 0 -0.749155 0.072383 0.127819 5 6 0 0.749141 -0.072403 -0.127870 6 1 0 1.097261 0.652018 -0.870254 7 1 0 1.325727 0.089368 0.787829 8 1 0 0.993758 -1.071566 -0.500636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765810 0.000000 3 H 1.765799 1.765827 0.000000 4 C 1.094138 1.094123 1.094131 0.000000 5 C 2.177411 2.177476 2.177426 1.526836 0.000000 6 H 2.571437 2.500679 3.087912 2.177471 1.094124 7 H 2.500474 3.087888 2.571350 2.177392 1.094133 8 H 3.087891 2.571519 2.500600 2.177457 1.094129 6 7 8 6 H 0.000000 7 H 1.765789 0.000000 8 H 1.765806 1.765818 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4109095 19.9950897 19.9950615 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2018859495 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2000249850 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000002 0.000002 0.000012 Rot= 1.000000 0.000002 0.000005 0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8096702852 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027551 0.000086045 -0.000347569 2 1 0.000007193 -0.000344440 0.000095865 3 1 0.000087045 0.000253128 0.000237955 4 6 -0.000064105 0.000007517 0.000011571 5 6 0.000064333 -0.000007162 -0.000009890 6 1 0.000046981 0.000186583 0.000302054 7 1 -0.000054046 -0.000354690 0.000017479 8 1 -0.000059850 0.000173020 -0.000307464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354690 RMS 0.000180168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.84848 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.982319 1.038765 0.584844 2 1 0 -1.319602 0.000296 -0.803029 3 1 0 -1.114350 -0.708836 0.801163 4 6 0 -0.749093 0.072393 0.127803 5 6 0 0.749081 -0.072411 -0.127844 6 1 0 1.099155 0.659096 -0.862331 7 1 0 1.324942 0.078817 0.790120 8 1 0 0.992186 -1.068120 -0.510726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765890 0.000000 3 H 1.765881 1.765908 0.000000 4 C 1.094146 1.094133 1.094142 0.000000 5 C 2.177242 2.177293 2.177261 1.526711 0.000000 6 H 2.563396 2.507572 3.088375 2.177294 1.094133 7 H 2.507407 3.088349 2.563331 2.177229 1.094141 8 H 3.088350 2.563458 2.507515 2.177278 1.094137 6 7 8 6 H 0.000000 7 H 1.765871 0.000000 8 H 1.765884 1.765897 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4036229 19.9984261 19.9983968 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034929025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2016310647 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000001 0.000001 0.000005 Rot= 1.000000 0.000001 0.000007 0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097089361 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021786 0.000052033 -0.000282628 2 1 0.000011095 -0.000270887 0.000092651 3 1 0.000070868 0.000214853 0.000177219 4 6 -0.000065382 0.000007436 0.000011730 5 6 0.000065532 -0.000007129 -0.000010043 6 1 0.000035800 0.000134549 0.000251194 7 1 -0.000048823 -0.000284296 -0.000002597 8 1 -0.000047305 0.000153441 -0.000237525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284296 RMS 0.000144993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 3.89845 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.983441 1.043101 0.574986 2 1 0 -1.320258 -0.010359 -0.801736 3 1 0 -1.112215 -0.702446 0.809593 4 6 0 -0.749045 0.072413 0.127784 5 6 0 0.749035 -0.072428 -0.127817 6 1 0 1.101102 0.666065 -0.854329 7 1 0 1.324162 0.068227 0.792293 8 1 0 0.990660 -1.064573 -0.520775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765952 0.000000 3 H 1.765944 1.765969 0.000000 4 C 1.094151 1.094141 1.094149 0.000000 5 C 2.177110 2.177152 2.177134 1.526615 0.000000 6 H 2.555468 2.514617 3.088726 2.177157 1.094140 7 H 2.514484 3.088699 2.555419 2.177103 1.094147 8 H 3.088698 2.555514 2.514577 2.177140 1.094143 6 7 8 6 H 0.000000 7 H 1.765936 0.000000 8 H 1.765945 1.765957 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.3979368 20.0009965 20.0009662 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047277277 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2028652150 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000001 0.000001 0.000004 Rot= 1.000000 0.000002 0.000010 0.000015 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097385997 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015391 0.000018972 -0.000215876 2 1 0.000015561 -0.000196240 0.000087549 3 1 0.000054740 0.000174234 0.000116472 4 6 -0.000066254 0.000007422 0.000011739 5 6 0.000066346 -0.000007179 -0.000010142 6 1 0.000023755 0.000082969 0.000198224 7 1 -0.000043295 -0.000212181 -0.000021238 8 1 -0.000035463 0.000132003 -0.000166727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215876 RMS 0.000109970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 3.94842 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.984602 1.047347 0.565076 2 1 0 -1.320918 -0.020971 -0.800330 3 1 0 -1.110141 -0.695931 0.817940 4 6 0 -0.749011 0.072450 0.127761 5 6 0 0.749004 -0.072462 -0.127783 6 1 0 1.103109 0.672911 -0.846244 7 1 0 1.323387 0.057588 0.794355 8 1 0 0.989172 -1.060934 -0.530774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765997 0.000000 3 H 1.765990 1.766011 0.000000 4 C 1.094153 1.094147 1.094154 0.000000 5 C 2.177019 2.177050 2.177045 1.526549 0.000000 6 H 2.547658 2.521803 3.088966 2.177060 1.094147 7 H 2.521707 3.088939 2.547628 2.177017 1.094151 8 H 3.088935 2.547685 2.521779 2.177041 1.094148 6 7 8 6 H 0.000000 7 H 1.765986 0.000000 8 H 1.765990 1.766000 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.3938322 20.0028006 20.0027694 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2055883039 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2037253182 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000002 0.000002 0.000005 Rot= 1.000000 0.000003 0.000016 0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097591402 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.95D-02 6.20D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.20D-04 6.39D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.34D-06 7.29D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.19D-08 4.11D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.50D-11 2.39D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.69D-13 1.25D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 6.31D-16 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008314 -0.000012884 -0.000147549 2 1 0.000020238 -0.000120839 0.000080699 3 1 0.000038827 0.000131551 0.000055975 4 6 -0.000066878 0.000007316 0.000011464 5 6 0.000066877 -0.000007174 -0.000010313 6 1 0.000011053 0.000031994 0.000143588 7 1 -0.000037709 -0.000138670 -0.000038363 8 1 -0.000024093 0.000108706 -0.000095501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147549 RMS 0.000076422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04995 NET REACTION COORDINATE UP TO THIS POINT = 3.99837 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.985807 1.051484 0.555076 2 1 0 -1.321577 -0.031486 -0.798776 3 1 0 -1.108173 -0.689205 0.826147 4 6 0 -0.748999 0.072535 0.127714 5 6 0 0.748995 -0.072534 -0.127731 6 1 0 1.105247 0.679542 -0.838026 7 1 0 1.322601 0.046852 0.796271 8 1 0 0.987714 -1.057188 -0.540675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765922 0.000000 3 H 1.765914 1.765930 0.000000 4 C 1.094101 1.094098 1.094104 0.000000 5 C 2.176966 2.176983 2.176980 1.526527 0.000000 6 H 2.539996 2.529146 3.089040 2.177002 1.094099 7 H 2.529072 3.089011 2.539948 2.176960 1.094101 8 H 3.089005 2.539982 2.529103 2.176968 1.094099 6 7 8 6 H 0.000000 7 H 1.765918 0.000000 8 H 1.765916 1.765922 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4006927 20.0037381 20.0037075 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2069315875 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2050684510 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000002 0.000006 0.000003 Rot= 1.000000 0.000007 0.000031 0.000052 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097705007 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002825 -0.000010746 -0.000064803 2 1 0.000010938 -0.000049084 0.000038947 3 1 0.000015953 0.000061115 0.000018409 4 6 -0.000033307 0.000003451 0.000006816 5 6 0.000033624 -0.000004539 -0.000003660 6 1 0.000003863 0.000008133 0.000064138 7 1 -0.000018099 -0.000059511 -0.000022291 8 1 -0.000010147 0.000051181 -0.000037556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064803 RMS 0.000033987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04994 NET REACTION COORDINATE UP TO THIS POINT = 4.04831 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.898840 0.949119 -0.119866 2 1 0 -1.549474 0.546054 0.196939 3 1 0 -1.089300 -0.858759 0.563220 4 6 0 -0.745771 -0.322419 -0.350343 5 6 0 0.766740 -0.083702 -0.090970 6 1 0 1.203740 0.584720 -0.839405 7 1 0 1.097761 0.251368 0.903292 8 1 0 1.215144 -1.066382 -0.262868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.828343 0.000000 3 H 1.941985 1.522965 0.000000 4 C 1.301292 1.303727 1.113674 0.000000 5 C 1.960029 2.417506 2.115080 1.553045 0.000000 6 H 2.251969 2.942055 3.051068 2.205147 1.094491 7 H 2.349495 2.755654 2.476139 2.302051 1.100183 8 H 2.924316 3.233341 2.456826 2.099124 1.093744 6 7 8 6 H 0.000000 7 H 1.777455 0.000000 8 H 1.748903 1.763568 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.2680795 20.1157690 19.0075968 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3870695028 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.3852794575 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.29D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.011008 -0.213182 -0.231646 Rot= 0.995238 0.039509 0.076046 -0.046448 Ang= 11.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6109807941 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001464614 -0.000346244 -0.002713698 2 1 0.001388038 0.000146625 0.002937764 3 1 -0.000631892 -0.000131625 -0.000903246 4 6 0.000347215 0.000471014 -0.000215193 5 6 0.000145398 -0.000059850 0.000303071 6 1 0.000045908 -0.000073241 0.000216693 7 1 0.000071703 0.000005639 0.000257837 8 1 0.000098242 -0.000012317 0.000116772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937764 RMS 0.000959493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.05000 NET REACTION COORDINATE UP TO THIS POINT = 0.05000 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.906321 0.947884 -0.135425 2 1 0 -1.542513 0.546588 0.214027 3 1 0 -1.092930 -0.859462 0.558270 4 6 0 -0.743581 -0.320382 -0.352095 5 6 0 0.767433 -0.083891 -0.089064 6 1 0 1.204014 0.584318 -0.838222 7 1 0 1.098266 0.251415 0.904741 8 1 0 1.215633 -1.066470 -0.262232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.829395 0.000000 3 H 1.944874 1.515786 0.000000 4 C 1.296891 1.307831 1.114189 0.000000 5 C 1.966764 2.413549 2.116956 1.551862 0.000000 6 H 2.253800 2.941438 3.051335 2.201801 1.094689 7 H 2.363342 2.745529 2.481014 2.301953 1.099786 8 H 2.928547 3.230503 2.458768 2.098391 1.093770 6 7 8 6 H 0.000000 7 H 1.777618 0.000000 8 H 1.748428 1.764206 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.1985075 20.1237855 19.0295703 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3931286843 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.3913388823 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001371 0.000810 0.000220 Rot= 1.000000 -0.000353 0.000453 0.000159 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6113315875 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002927181 -0.000802001 -0.005421746 2 1 0.002837941 0.000214136 0.005762399 3 1 -0.001316237 -0.000277420 -0.001839733 4 6 0.000657510 0.001138053 -0.000246299 5 6 0.000302804 -0.000111463 0.000595840 6 1 0.000095315 -0.000141292 0.000422692 7 1 0.000159015 0.000007684 0.000498464 8 1 0.000190833 -0.000027697 0.000228382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762399 RMS 0.001914029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 0.09997 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.914052 0.946060 -0.150958 2 1 0 -1.535073 0.546941 0.230656 3 1 0 -1.096738 -0.860245 0.553170 4 6 0 -0.741534 -0.317459 -0.353075 5 6 0 0.768179 -0.084098 -0.087244 6 1 0 1.204295 0.583933 -0.837067 7 1 0 1.098788 0.251443 0.906127 8 1 0 1.216136 -1.066575 -0.261608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.831018 0.000000 3 H 1.947282 1.508750 0.000000 4 C 1.291160 1.310585 1.114480 0.000000 5 C 1.973622 2.409198 2.119068 1.550599 0.000000 6 H 2.255942 2.940329 3.051747 2.198410 1.094850 7 H 2.377277 2.735105 2.486114 2.301309 1.099398 8 H 2.932685 3.227213 2.460858 2.098098 1.093768 6 7 8 6 H 0.000000 7 H 1.777753 0.000000 8 H 1.747990 1.764807 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.2011025 20.1315832 19.0538734 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4053671003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4035778205 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001406 0.001262 0.000587 Rot= 1.000000 -0.000367 0.000359 0.000251 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6119158217 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004291106 -0.001280038 -0.008160072 2 1 0.004248986 0.000172847 0.008532289 3 1 -0.002056222 -0.000448756 -0.002796201 4 6 0.000963534 0.001939449 -0.000135459 5 6 0.000443740 -0.000135614 0.000900245 6 1 0.000150201 -0.000198316 0.000612428 7 1 0.000266503 0.000003213 0.000716085 8 1 0.000274363 -0.000052786 0.000330685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008532289 RMS 0.002862930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 0.14995 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.921866 0.943826 -0.166481 2 1 0 -1.527330 0.547102 0.246912 3 1 0 -1.100696 -0.861108 0.547948 4 6 0 -0.739616 -0.313862 -0.353428 5 6 0 0.768955 -0.084297 -0.085476 6 1 0 1.204582 0.583570 -0.835938 7 1 0 1.099342 0.251454 0.907460 8 1 0 1.216630 -1.066687 -0.260997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.833589 0.000000 3 H 1.949404 1.501897 0.000000 4 C 1.284501 1.312311 1.114602 0.000000 5 C 1.980524 2.404594 2.121381 1.549286 0.000000 6 H 2.258260 2.938918 3.052302 2.195019 1.094993 7 H 2.391236 2.724544 2.491428 2.300258 1.099002 8 H 2.936708 3.223601 2.463058 2.098139 1.093759 6 7 8 6 H 0.000000 7 H 1.777867 0.000000 8 H 1.747584 1.765374 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.2576082 20.1388648 19.0796684 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4216839563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4198954367 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.14D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001418 0.001619 0.000894 Rot= 1.000000 -0.000376 0.000284 0.000320 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6127329041 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005684851 -0.001890923 -0.010882602 2 1 0.005765014 0.000077618 0.011162964 3 1 -0.002835668 -0.000651649 -0.003791261 4 6 0.001222270 0.002955770 0.000186971 5 6 0.000591449 -0.000160722 0.001181233 6 1 0.000204967 -0.000248284 0.000794202 7 1 0.000384031 -0.000004617 0.000918858 8 1 0.000352787 -0.000077192 0.000429635 ------------------------------------------------------------------- Cartesian Forces: Max 0.011162964 RMS 0.003813869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.19994 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.929741 0.941215 -0.181972 2 1 0 -1.519309 0.547083 0.262777 3 1 0 -1.104783 -0.862057 0.542611 4 6 0 -0.737831 -0.309630 -0.353161 5 6 0 0.769755 -0.084488 -0.083763 6 1 0 1.204874 0.583229 -0.834835 7 1 0 1.099925 0.251451 0.908743 8 1 0 1.217110 -1.066803 -0.260400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.837097 0.000000 3 H 1.951269 1.495263 0.000000 4 C 1.277007 1.313028 1.114557 0.000000 5 C 1.987460 2.399746 2.123877 1.547928 0.000000 6 H 2.260744 2.937215 3.052986 2.191645 1.095118 7 H 2.405198 2.713864 2.496937 2.298818 1.098606 8 H 2.940622 3.219679 2.465347 2.098502 1.093742 6 7 8 6 H 0.000000 7 H 1.777963 0.000000 8 H 1.747206 1.765905 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.3655818 20.1457050 19.1067140 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4418545043 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4400669613 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001421 0.001956 0.001193 Rot= 1.000000 -0.000383 0.000209 0.000385 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6137837286 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.08D-02 8.20D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 9.61D-04 9.94D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.68D-05 1.08D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 7.13D-08 4.96D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 2.63D-10 4.08D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 9.55D-13 1.92D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 2.04D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007097508 -0.002613445 -0.013597484 2 1 0.007377231 -0.000076478 0.013661142 3 1 -0.003647742 -0.000890665 -0.004829161 4 6 0.001428566 0.004170980 0.000728366 5 6 0.000744513 -0.000182155 0.001440960 6 1 0.000259641 -0.000290745 0.000966550 7 1 0.000510169 -0.000016139 0.001104360 8 1 0.000425130 -0.000101354 0.000525267 ------------------------------------------------------------------- Cartesian Forces: Max 0.013661142 RMS 0.004770736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.24992 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.937692 0.938210 -0.197393 2 1 0 -1.510962 0.546885 0.278158 3 1 0 -1.108973 -0.863113 0.537137 4 6 0 -0.736222 -0.304731 -0.352171 5 6 0 0.770576 -0.084670 -0.082123 6 1 0 1.205170 0.582913 -0.833761 7 1 0 1.100527 0.251428 0.909967 8 1 0 1.217576 -1.066923 -0.259815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.841381 0.000000 3 H 1.952853 1.488879 0.000000 4 C 1.268640 1.312549 1.114272 0.000000 5 C 1.994430 2.394594 2.126537 1.546542 0.000000 6 H 2.263417 2.935138 3.053786 2.188343 1.095216 7 H 2.419143 2.703027 2.502618 2.296944 1.098214 8 H 2.944424 3.215387 2.467692 2.099236 1.093711 6 7 8 6 H 0.000000 7 H 1.778038 0.000000 8 H 1.746862 1.766392 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.5322340 20.1521808 19.1347039 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4665845309 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4647981541 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001408 0.002314 0.001536 Rot= 1.000000 -0.000385 0.000120 0.000454 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6150697556 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008456442 -0.003380494 -0.016328668 2 1 0.009005765 -0.000305753 0.016074875 3 1 -0.004498833 -0.001179903 -0.005884385 4 6 0.001616287 0.005535614 0.001432326 5 6 0.000881928 -0.000189608 0.001696190 6 1 0.000313934 -0.000323347 0.001123979 7 1 0.000651254 -0.000029911 0.001270584 8 1 0.000486106 -0.000126596 0.000615099 ------------------------------------------------------------------- Cartesian Forces: Max 0.016328668 RMS 0.005732057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.29991 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.945584 0.934994 -0.212798 2 1 0 -1.502487 0.546509 0.293239 3 1 0 -1.113261 -0.864262 0.531590 4 6 0 -0.734709 -0.299387 -0.350701 5 6 0 0.771394 -0.084830 -0.080515 6 1 0 1.205464 0.582618 -0.832717 7 1 0 1.101166 0.251399 0.911146 8 1 0 1.218016 -1.067041 -0.259244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.846839 0.000000 3 H 1.954368 1.482762 0.000000 4 C 1.259835 1.311366 1.113922 0.000000 5 C 2.001388 2.389313 2.129345 1.545115 0.000000 6 H 2.266160 2.932931 3.054715 2.185073 1.095314 7 H 2.433052 2.692194 2.508475 2.294789 1.097812 8 H 2.948130 3.210906 2.470099 2.100188 1.093689 6 7 8 6 H 0.000000 7 H 1.778101 0.000000 8 H 1.746541 1.766848 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.7324316 20.1584149 19.1633496 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4934116304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4916265873 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.00D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001398 0.002563 0.001771 Rot= 1.000000 -0.000387 0.000063 0.000497 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6165907756 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009841121 -0.004287094 -0.018974674 2 1 0.010752521 -0.000562697 0.018257470 3 1 -0.005352242 -0.001501570 -0.007021732 4 6 0.001695580 0.007097656 0.002427811 5 6 0.001047008 -0.000205652 0.001899477 6 1 0.000365277 -0.000352928 0.001279433 7 1 0.000792109 -0.000044702 0.001426403 8 1 0.000540869 -0.000143013 0.000705811 ------------------------------------------------------------------- Cartesian Forces: Max 0.018974674 RMS 0.006689551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.34990 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.953454 0.931495 -0.228129 2 1 0 -1.493809 0.545969 0.307896 3 1 0 -1.117629 -0.865521 0.525916 4 6 0 -0.733354 -0.293514 -0.348602 5 6 0 0.772224 -0.084977 -0.078972 6 1 0 1.205758 0.582344 -0.831702 7 1 0 1.101829 0.251362 0.912276 8 1 0 1.218436 -1.067157 -0.258682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.853192 0.000000 3 H 1.955710 1.476938 0.000000 4 C 1.250442 1.309203 1.113392 0.000000 5 C 2.008339 2.383834 2.132295 1.543682 0.000000 6 H 2.269010 2.930472 3.055743 2.181896 1.095386 7 H 2.446894 2.681306 2.514497 2.292291 1.097422 8 H 2.951720 3.206159 2.472540 2.101450 1.093654 6 7 8 6 H 0.000000 7 H 1.778148 0.000000 8 H 1.746244 1.767267 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.9791241 20.1642442 19.1921237 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5235072398 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.5217236727 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.96D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001376 0.002852 0.002067 Rot= 1.000000 -0.000386 -0.000014 0.000552 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6183459615 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011146309 -0.005221423 -0.021602145 2 1 0.012499311 -0.000879309 0.020305455 3 1 -0.006219913 -0.001877576 -0.008199344 4 6 0.001727441 0.008780959 0.003632531 5 6 0.001196533 -0.000206791 0.002092306 6 1 0.000417611 -0.000372324 0.001419731 7 1 0.000940274 -0.000062429 0.001560236 8 1 0.000585051 -0.000161106 0.000791230 ------------------------------------------------------------------- Cartesian Forces: Max 0.021602145 RMS 0.007644981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.39989 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.961253 0.927762 -0.243393 2 1 0 -1.484976 0.545268 0.322140 3 1 0 -1.122067 -0.866901 0.520116 4 6 0 -0.732155 -0.287162 -0.345881 5 6 0 0.773054 -0.085106 -0.077489 6 1 0 1.206051 0.582091 -0.830718 7 1 0 1.102515 0.251318 0.913355 8 1 0 1.218833 -1.067270 -0.258130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.860474 0.000000 3 H 1.956942 1.471434 0.000000 4 C 1.240576 1.306113 1.112691 0.000000 5 C 2.015254 2.378188 2.135373 1.542244 0.000000 6 H 2.271925 2.927809 3.056871 2.178832 1.095441 7 H 2.460647 2.670403 2.520677 2.289465 1.097040 8 H 2.955190 3.201184 2.475000 2.103003 1.093617 6 7 8 6 H 0.000000 7 H 1.778180 0.000000 8 H 1.745971 1.767649 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.2686178 20.1698826 19.2207324 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5565466569 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.5547646852 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.92D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001345 0.003120 0.002362 Rot= 1.000000 -0.000382 -0.000090 0.000602 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6203355725 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.012380947 -0.006172053 -0.024231270 2 1 0.014251279 -0.001247762 0.022236199 3 1 -0.007093730 -0.002311543 -0.009420486 4 6 0.001709276 0.010569184 0.005052419 5 6 0.001334326 -0.000196819 0.002267773 6 1 0.000468697 -0.000383617 0.001547398 7 1 0.001095419 -0.000080983 0.001676035 8 1 0.000615679 -0.000176406 0.000871932 ------------------------------------------------------------------- Cartesian Forces: Max 0.024231270 RMS 0.008605028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.44988 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.968948 0.923845 -0.258599 2 1 0 -1.476028 0.544410 0.335984 3 1 0 -1.126557 -0.868411 0.514194 4 6 0 -0.731110 -0.280379 -0.342543 5 6 0 0.773877 -0.085213 -0.076064 6 1 0 1.206342 0.581861 -0.829765 7 1 0 1.103222 0.251266 0.914384 8 1 0 1.219202 -1.067379 -0.257590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.868694 0.000000 3 H 1.958119 1.466272 0.000000 4 C 1.230353 1.302144 1.111827 0.000000 5 C 2.022117 2.372400 2.138563 1.540807 0.000000 6 H 2.274878 2.924975 3.058093 2.175904 1.095481 7 H 2.474296 2.659513 2.527003 2.286326 1.096666 8 H 2.958542 3.196007 2.477463 2.104828 1.093579 6 7 8 6 H 0.000000 7 H 1.778197 0.000000 8 H 1.745721 1.767994 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.5972126 20.1755157 19.2488333 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5922150219 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.5904347375 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001307 0.003365 0.002653 Rot= 1.000000 -0.000374 -0.000165 0.000646 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6225613271 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.07D-02 7.81D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 9.60D-04 1.10D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.50D-05 1.10D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 7.33D-08 4.93D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 2.63D-10 3.82D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 9.70D-13 2.19D-07. 5 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 2.47D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 131 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.013547860 -0.007118036 -0.026875561 2 1 0.016005100 -0.001660930 0.024066665 3 1 -0.007966477 -0.002807669 -0.010686471 4 6 0.001644140 0.012437194 0.006684961 5 6 0.001459408 -0.000175552 0.002425337 6 1 0.000517479 -0.000387622 0.001662871 7 1 0.001256883 -0.000099382 0.001774806 8 1 0.000631327 -0.000188001 0.000947393 ------------------------------------------------------------------- Cartesian Forces: Max 0.026875561 RMS 0.009573301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.49986 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.976514 0.919786 -0.273747 2 1 0 -1.466984 0.543404 0.349406 3 1 0 -1.131075 -0.870068 0.508132 4 6 0 -0.730230 -0.273203 -0.338534 5 6 0 0.774686 -0.085298 -0.074708 6 1 0 1.206631 0.581654 -0.828845 7 1 0 1.103944 0.251208 0.915360 8 1 0 1.219540 -1.067483 -0.257064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.877806 0.000000 3 H 1.959286 1.461482 0.000000 4 C 1.219868 1.297271 1.110751 0.000000 5 C 2.028919 2.366479 2.141843 1.539378 0.000000 6 H 2.277848 2.921978 3.059391 2.173159 1.095502 7 H 2.487826 2.648651 2.533457 2.282860 1.096304 8 H 2.961785 3.190638 2.479897 2.106922 1.093542 6 7 8 6 H 0.000000 7 H 1.778199 0.000000 8 H 1.745495 1.768300 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.9646539 20.1814179 19.2759814 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.6305431340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.6287645957 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.85D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001259 0.003595 0.002965 Rot= 1.000000 -0.000358 -0.000248 0.000687 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6250249768 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.014630391 -0.008026513 -0.029537506 2 1 0.017732160 -0.002108362 0.025818016 3 1 -0.008842507 -0.003383685 -0.011974513 4 6 0.001558698 0.014356058 0.008481698 5 6 0.001563109 -0.000140941 0.002579480 6 1 0.000562490 -0.000383219 0.001762778 7 1 0.001426958 -0.000117181 0.001854439 8 1 0.000629483 -0.000196158 0.001015607 ------------------------------------------------------------------- Cartesian Forces: Max 0.029537506 RMS 0.010546560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.54985 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.983927 0.915653 -0.288865 2 1 0 -1.457903 0.542265 0.362501 3 1 0 -1.135625 -0.871870 0.501979 4 6 0 -0.729466 -0.265727 -0.333998 5 6 0 0.775473 -0.085357 -0.073393 6 1 0 1.206915 0.581467 -0.827960 7 1 0 1.104690 0.251148 0.916288 8 1 0 1.219844 -1.067579 -0.256551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.887891 0.000000 3 H 1.960531 1.457084 0.000000 4 C 1.209316 1.291736 1.109609 0.000000 5 C 2.035666 2.360483 2.145216 1.537950 0.000000 6 H 2.280810 2.918902 3.060788 2.170555 1.095522 7 H 2.501256 2.637861 2.540045 2.279145 1.095941 8 H 2.964938 3.185146 2.482318 2.109212 1.093514 6 7 8 6 H 0.000000 7 H 1.778190 0.000000 8 H 1.745288 1.768574 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.3572792 20.1877145 19.3020853 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.6703281771 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.6685514277 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.82D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001219 0.003777 0.003216 Rot= 1.000000 -0.000346 -0.000311 0.000718 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6277266709 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.015633750 -0.008888633 -0.032176023 2 1 0.019434131 -0.002574511 0.027440165 3 1 -0.009688563 -0.004010805 -0.013335235 4 6 0.001410481 0.016277171 0.010515173 5 6 0.001662766 -0.000096597 0.002694955 6 1 0.000603760 -0.000375767 0.001857012 7 1 0.001599106 -0.000132463 0.001924660 8 1 0.000612069 -0.000198395 0.001079294 ------------------------------------------------------------------- Cartesian Forces: Max 0.032176023 RMS 0.011516531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.59984 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.991177 0.911471 -0.303946 2 1 0 -1.448795 0.541005 0.375243 3 1 0 -1.140187 -0.873825 0.495704 4 6 0 -0.728838 -0.257980 -0.328874 5 6 0 0.776238 -0.085389 -0.072135 6 1 0 1.207193 0.581301 -0.827107 7 1 0 1.105454 0.251086 0.917168 8 1 0 1.220111 -1.067668 -0.256053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.898864 0.000000 3 H 1.961868 1.453099 0.000000 4 C 1.198773 1.285494 1.108333 0.000000 5 C 2.042356 2.354419 2.148664 1.536540 0.000000 6 H 2.283756 2.915741 3.062256 2.168143 1.095527 7 H 2.514575 2.627151 2.546754 2.275168 1.095590 8 H 2.968010 3.179533 2.484697 2.111706 1.093491 6 7 8 6 H 0.000000 7 H 1.778169 0.000000 8 H 1.745098 1.768815 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.7759695 20.1945264 19.3265856 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7116531678 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.7098782192 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.80D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001170 0.003945 0.003490 Rot= 1.000000 -0.000328 -0.000383 0.000746 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6306653054 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016547468 -0.009681446 -0.034803603 2 1 0.021080274 -0.003037224 0.028968034 3 1 -0.010512344 -0.004710001 -0.014732392 4 6 0.001242978 0.018174284 0.012717889 5 6 0.001742382 -0.000039862 0.002798339 6 1 0.000641341 -0.000361285 0.001938213 7 1 0.001775184 -0.000146658 0.001978183 8 1 0.000577653 -0.000197808 0.001135337 ------------------------------------------------------------------- Cartesian Forces: Max 0.034803603 RMS 0.012481378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.64983 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.998253 0.907278 -0.318997 2 1 0 -1.439686 0.539648 0.387652 3 1 0 -1.144748 -0.875943 0.489306 4 6 0 -0.728331 -0.250016 -0.323177 5 6 0 0.776976 -0.085393 -0.070931 6 1 0 1.207466 0.581154 -0.826286 7 1 0 1.106235 0.251023 0.918001 8 1 0 1.220342 -1.067750 -0.255570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.910697 0.000000 3 H 1.963337 1.449558 0.000000 4 C 1.188362 1.278621 1.106940 0.000000 5 C 2.048993 2.348311 2.152176 1.535148 0.000000 6 H 2.286677 2.912521 3.063792 2.165934 1.095521 7 H 2.527787 2.616541 2.553578 2.270946 1.095251 8 H 2.971013 3.173832 2.487023 2.114376 1.093476 6 7 8 6 H 0.000000 7 H 1.778137 0.000000 8 H 1.744925 1.769025 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 77.2155824 20.2020723 19.3492282 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7541241491 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.7523509922 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.78D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001121 0.004087 0.003755 Rot= 1.000000 -0.000307 -0.000453 0.000769 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6338394798 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017384668 -0.010402728 -0.037418013 2 1 0.022664723 -0.003467814 0.030415328 3 1 -0.011305386 -0.005479172 -0.016161301 4 6 0.001066549 0.020016016 0.015067451 5 6 0.001804051 0.000027937 0.002888410 6 1 0.000674043 -0.000340777 0.002007718 7 1 0.001954751 -0.000159302 0.002016909 8 1 0.000525936 -0.000194160 0.001183499 ------------------------------------------------------------------- Cartesian Forces: Max 0.037418013 RMS 0.013439703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.69982 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.005156 0.903102 -0.334025 2 1 0 -1.430596 0.538223 0.399754 3 1 0 -1.149300 -0.878228 0.482787 4 6 0 -0.727931 -0.241889 -0.316931 5 6 0 0.777686 -0.085370 -0.069777 6 1 0 1.207731 0.581026 -0.825496 7 1 0 1.107033 0.250959 0.918790 8 1 0 1.220534 -1.067823 -0.255102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.923346 0.000000 3 H 1.964967 1.446497 0.000000 4 C 1.178198 1.271200 1.105453 0.000000 5 C 2.055584 2.342186 2.155742 1.533775 0.000000 6 H 2.289573 2.909267 3.065390 2.163935 1.095505 7 H 2.540901 2.606047 2.560507 2.266495 1.094922 8 H 2.973965 3.168076 2.489284 2.117193 1.093469 6 7 8 6 H 0.000000 7 H 1.778094 0.000000 8 H 1.744768 1.769207 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 77.6706818 20.2105179 19.3697974 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7973179566 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.7955465634 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.76D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001074 0.004201 0.004010 Rot= 1.000000 -0.000283 -0.000519 0.000786 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6372471934 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.06D-02 6.63D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 8.46D-04 1.22D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.32D-05 9.45D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 6.63D-08 4.48D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 2.37D-10 4.31D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 7.89D-13 1.80D-07. 5 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.97D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 131 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018156347 -0.011058320 -0.040007447 2 1 0.024178891 -0.003837605 0.031791651 3 1 -0.012058980 -0.006313816 -0.017615970 4 6 0.000890937 0.021776928 0.017534311 5 6 0.001849829 0.000105780 0.002965364 6 1 0.000701104 -0.000314802 0.002066395 7 1 0.002137380 -0.000170301 0.002042147 8 1 0.000457186 -0.000187865 0.001223550 ------------------------------------------------------------------- Cartesian Forces: Max 0.040007447 RMS 0.014387889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.74980 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.011888 0.898967 -0.349033 2 1 0 -1.421545 0.536770 0.411559 3 1 0 -1.153820 -0.880687 0.476133 4 6 0 -0.727629 -0.233656 -0.310127 5 6 0 0.778364 -0.085317 -0.068679 6 1 0 1.207989 0.580917 -0.824736 7 1 0 1.107845 0.250896 0.919535 8 1 0 1.220685 -1.067890 -0.254652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.936753 0.000000 3 H 1.966776 1.443964 0.000000 4 C 1.168397 1.263292 1.103853 0.000000 5 C 2.062138 2.336070 2.159344 1.532421 0.000000 6 H 2.292444 2.905998 3.067033 2.162168 1.095476 7 H 2.553924 2.595684 2.567530 2.261818 1.094607 8 H 2.976880 3.162302 2.491459 2.120130 1.093473 6 7 8 6 H 0.000000 7 H 1.778040 0.000000 8 H 1.744626 1.769362 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 78.1372659 20.2200401 19.3880522 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8409447940 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.8391751164 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.75D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.001027 0.004287 0.004266 Rot= 0.999999 -0.000254 -0.000587 0.000798 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6408854764 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018860445 -0.011676403 -0.042557471 2 1 0.025606040 -0.004122613 0.033105843 3 1 -0.012773764 -0.007221004 -0.019072922 4 6 0.000731533 0.023470775 0.020064779 5 6 0.001879826 0.000190905 0.003040057 6 1 0.000721322 -0.000282312 0.002112328 7 1 0.002324017 -0.000180207 0.002052598 8 1 0.000371471 -0.000179143 0.001254788 ------------------------------------------------------------------- Cartesian Forces: Max 0.042557471 RMS 0.015321848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.79979 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.018457 0.894867 -0.364026 2 1 0 -1.412551 0.535315 0.423120 3 1 0 -1.158319 -0.883319 0.469378 4 6 0 -0.727393 -0.225335 -0.302868 5 6 0 0.779012 -0.085238 -0.067617 6 1 0 1.208237 0.580826 -0.824008 7 1 0 1.108674 0.250833 0.920239 8 1 0 1.220796 -1.067949 -0.254218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.950887 0.000000 3 H 1.968773 1.441977 0.000000 4 C 1.159012 1.255026 1.102272 0.000000 5 C 2.068660 2.329990 2.162994 1.531086 0.000000 6 H 2.295293 2.902744 3.068738 2.160588 1.095446 7 H 2.566866 2.585466 2.574652 2.256960 1.094294 8 H 2.979757 3.156542 2.493565 2.123159 1.093487 6 7 8 6 H 0.000000 7 H 1.777977 0.000000 8 H 1.744499 1.769493 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 78.6075283 20.2305044 19.4040891 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8843212216 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.8825532071 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000989 0.004360 0.004479 Rot= 0.999999 -0.000232 -0.000640 0.000807 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6447500154 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019489888 -0.012251102 -0.045046322 2 1 0.026931722 -0.004316423 0.034349174 3 1 -0.013418133 -0.008156486 -0.020568974 4 6 0.000554992 0.025040368 0.022688155 5 6 0.001902620 0.000287639 0.003089824 6 1 0.000735992 -0.000247085 0.002152975 7 1 0.002513041 -0.000187726 0.002056331 8 1 0.000269654 -0.000169186 0.001278837 ------------------------------------------------------------------- Cartesian Forces: Max 0.045046322 RMS 0.016234573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.84978 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.024863 0.890807 -0.379003 2 1 0 -1.403629 0.533891 0.434446 3 1 0 -1.162773 -0.886120 0.462502 4 6 0 -0.727227 -0.216968 -0.295143 5 6 0 0.779630 -0.085131 -0.066598 6 1 0 1.208475 0.580752 -0.823306 7 1 0 1.109521 0.250771 0.920904 8 1 0 1.220866 -1.068001 -0.253801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.965688 0.000000 3 H 1.970943 1.440566 0.000000 4 C 1.150124 1.246438 1.100677 0.000000 5 C 2.075150 2.323974 2.166671 1.529782 0.000000 6 H 2.298116 2.899521 3.070478 2.159226 1.095407 7 H 2.579728 2.575406 2.581854 2.251930 1.093992 8 H 2.982599 3.150827 2.495577 2.126272 1.093511 6 7 8 6 H 0.000000 7 H 1.777905 0.000000 8 H 1.744384 1.769601 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 79.0787777 20.2418174 19.4176677 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9271952025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9254287812 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000947 0.004412 0.004694 Rot= 0.999999 -0.000205 -0.000696 0.000812 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6488350171 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020031190 -0.012798909 -0.047464105 2 1 0.028137819 -0.004414221 0.035538840 3 1 -0.013996448 -0.009127832 -0.022073946 4 6 0.000373367 0.026508648 0.025338756 5 6 0.001914595 0.000391137 0.003131588 6 1 0.000744510 -0.000206440 0.002184338 7 1 0.002705347 -0.000194100 0.002049518 8 1 0.000152000 -0.000158281 0.001295012 ------------------------------------------------------------------- Cartesian Forces: Max 0.047464105 RMS 0.017121851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.89977 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.031103 0.886784 -0.393967 2 1 0 -1.394797 0.532521 0.445564 3 1 0 -1.167174 -0.889085 0.455504 4 6 0 -0.727127 -0.208580 -0.286981 5 6 0 0.780220 -0.084997 -0.065619 6 1 0 1.208703 0.580695 -0.822632 7 1 0 1.110384 0.250710 0.921532 8 1 0 1.220893 -1.068047 -0.253401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.981115 0.000000 3 H 1.973279 1.439749 0.000000 4 C 1.141784 1.237594 1.099097 0.000000 5 C 2.081601 2.318046 2.170362 1.528519 0.000000 6 H 2.300908 2.896352 3.072243 2.158081 1.095359 7 H 2.592508 2.565521 2.589129 2.246753 1.093698 8 H 2.985400 3.145188 2.497487 2.129458 1.093546 6 7 8 6 H 0.000000 7 H 1.777825 0.000000 8 H 1.744283 1.769690 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 79.5467476 20.2537591 19.4287311 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9691575659 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9673926556 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000905 0.004450 0.004896 Rot= 0.999999 -0.000179 -0.000749 0.000814 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6531341069 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020468704 -0.013347941 -0.049809703 2 1 0.029212741 -0.004418310 0.036687827 3 1 -0.014500559 -0.010119648 -0.023583177 4 6 0.000172825 0.027893127 0.027993969 5 6 0.001916912 0.000499843 0.003165954 6 1 0.000746543 -0.000160819 0.002207603 7 1 0.002901262 -0.000199388 0.002033696 8 1 0.000018981 -0.000146865 0.001303832 ------------------------------------------------------------------- Cartesian Forces: Max 0.049809703 RMS 0.017983003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.94976 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.037170 0.882785 -0.408919 2 1 0 -1.386075 0.531226 0.456499 3 1 0 -1.171509 -0.892208 0.448386 4 6 0 -0.727093 -0.200184 -0.278415 5 6 0 0.780783 -0.084836 -0.064677 6 1 0 1.208921 0.580655 -0.821982 7 1 0 1.111266 0.250651 0.922125 8 1 0 1.220879 -1.068088 -0.253018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.997134 0.000000 3 H 1.975758 1.439538 0.000000 4 C 1.134021 1.228543 1.097562 0.000000 5 C 2.088001 2.312235 2.174058 1.527311 0.000000 6 H 2.303656 2.893261 3.074021 2.157156 1.095304 7 H 2.605197 2.555825 2.596463 2.241453 1.093412 8 H 2.988143 3.139655 2.499284 2.132720 1.093591 6 7 8 6 H 0.000000 7 H 1.777737 0.000000 8 H 1.744195 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.0078078 20.2660051 19.4372445 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0098348435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0080713507 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000860 0.004479 0.005083 Rot= 0.999999 -0.000155 -0.000798 0.000816 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6576408065 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.06D-02 5.91D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 8.79D-04 1.33D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.60D-05 9.28D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.74D-08 4.77D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.72D-10 3.58D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 5.12D-13 1.42D-07. 5 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.19D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 131 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020794086 -0.013916373 -0.052080279 2 1 0.030151599 -0.004333161 0.037807754 3 1 -0.014923112 -0.011114292 -0.025091651 4 6 -0.000057359 0.029200869 0.030630117 5 6 0.001909330 0.000612637 0.003194128 6 1 0.000741828 -0.000110593 0.002223894 7 1 0.003101053 -0.000203708 0.002010135 8 1 -0.000129254 -0.000135379 0.001305902 ------------------------------------------------------------------- Cartesian Forces: Max 0.052080279 RMS 0.018816685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.99975 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.043049 0.878794 -0.423859 2 1 0 -1.377486 0.530028 0.467276 3 1 0 -1.175758 -0.895475 0.441136 4 6 0 -0.727137 -0.191798 -0.269458 5 6 0 0.781317 -0.084650 -0.063772 6 1 0 1.209127 0.580631 -0.821357 7 1 0 1.112166 0.250593 0.922686 8 1 0 1.220820 -1.068124 -0.252652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.013710 0.000000 3 H 1.978347 1.439942 0.000000 4 C 1.126857 1.219329 1.096069 0.000000 5 C 2.094325 2.306571 2.177731 1.526178 0.000000 6 H 2.306340 2.890277 3.075785 2.156468 1.095242 7 H 2.617780 2.546340 2.603835 2.236057 1.093137 8 H 2.990804 3.134259 2.500948 2.136063 1.093646 6 7 8 6 H 0.000000 7 H 1.777642 0.000000 8 H 1.744120 1.769813 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4591709 20.2781465 19.4431231 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0489103363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0471481534 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.75D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000806 0.004499 0.005263 Rot= 0.999999 -0.000131 -0.000845 0.000815 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6623478219 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.021011088 -0.014502344 -0.054262421 2 1 0.030955717 -0.004163384 0.038905943 3 1 -0.015265809 -0.012105337 -0.026580165 4 6 -0.000309282 0.030431401 0.033200948 5 6 0.001888793 0.000726368 0.003223047 6 1 0.000729473 -0.000055274 0.002232734 7 1 0.003304901 -0.000207607 0.001978249 8 1 -0.000292705 -0.000123824 0.001301665 ------------------------------------------------------------------- Cartesian Forces: Max 0.054262421 RMS 0.019617905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.04974 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.048747 0.874802 -0.438790 2 1 0 -1.369029 0.528928 0.477924 3 1 0 -1.179929 -0.898882 0.433778 4 6 0 -0.727244 -0.183413 -0.260177 5 6 0 0.781823 -0.084440 -0.062893 6 1 0 1.209320 0.580623 -0.820754 7 1 0 1.113086 0.250537 0.923214 8 1 0 1.220719 -1.068155 -0.252302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.030812 0.000000 3 H 1.981044 1.440954 0.000000 4 C 1.120306 1.210005 1.094711 0.000000 5 C 2.100579 2.301059 2.181392 1.525123 0.000000 6 H 2.308962 2.887408 3.077548 2.155987 1.095178 7 H 2.630264 2.537062 2.611251 2.230592 1.092864 8 H 2.993382 3.129010 2.502493 2.139483 1.093710 6 7 8 6 H 0.000000 7 H 1.777539 0.000000 8 H 1.744058 1.769851 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8959761 20.2898749 19.4465891 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0859501305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0841891455 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.76D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000756 0.004518 0.005416 Rot= 0.999999 -0.000112 -0.000884 0.000815 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6672463572 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.021123879 -0.015102123 -0.056334802 2 1 0.031626655 -0.003910394 0.039979302 3 1 -0.015505116 -0.013044200 -0.028065246 4 6 -0.000608808 0.031533071 0.035704429 5 6 0.001859245 0.000844587 0.003241084 6 1 0.000710152 0.000002402 0.002239077 7 1 0.003512669 -0.000210183 0.001943518 8 1 -0.000470918 -0.000113160 0.001292638 ------------------------------------------------------------------- Cartesian Forces: Max 0.056334802 RMS 0.020379494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.09973 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.054258 0.870794 -0.453712 2 1 0 -1.360717 0.527944 0.488466 3 1 0 -1.184001 -0.902407 0.426300 4 6 0 -0.727428 -0.175055 -0.250586 5 6 0 0.782303 -0.084207 -0.062042 6 1 0 1.209501 0.580631 -0.820172 7 1 0 1.114028 0.250482 0.923715 8 1 0 1.220573 -1.068183 -0.251968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.048410 0.000000 3 H 1.983809 1.442566 0.000000 4 C 1.114396 1.200608 1.093469 0.000000 5 C 2.106748 2.295718 2.185013 1.524169 0.000000 6 H 2.311512 2.884672 3.079277 2.155733 1.095111 7 H 2.642642 2.528001 2.618685 2.225090 1.092600 8 H 2.995862 3.123927 2.503898 2.142986 1.093783 6 7 8 6 H 0.000000 7 H 1.777429 0.000000 8 H 1.744009 1.769875 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3155145 20.3007206 19.4475817 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1206469736 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1188870611 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.77D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000696 0.004524 0.005560 Rot= 0.999999 -0.000093 -0.000922 0.000813 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6723256668 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.021137529 -0.015736388 -0.058263531 2 1 0.032160899 -0.003566942 0.041022483 3 1 -0.015646362 -0.013925832 -0.029519087 4 6 -0.000935503 0.032518058 0.038077869 5 6 0.001815101 0.000962723 0.003257375 6 1 0.000683001 0.000063579 0.002241385 7 1 0.003723895 -0.000212222 0.001904129 8 1 -0.000663502 -0.000102976 0.001279378 ------------------------------------------------------------------- Cartesian Forces: Max 0.058263531 RMS 0.021092305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.14971 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.059583 0.866753 -0.468623 2 1 0 -1.352554 0.527088 0.498928 3 1 0 -1.187966 -0.906034 0.418699 4 6 0 -0.727693 -0.166731 -0.240720 5 6 0 0.782754 -0.083952 -0.061215 6 1 0 1.209668 0.580655 -0.819609 7 1 0 1.114993 0.250428 0.924188 8 1 0 1.220381 -1.068207 -0.251648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.066470 0.000000 3 H 1.986604 1.444772 0.000000 4 C 1.109135 1.191183 1.092362 0.000000 5 C 2.112824 2.290561 2.188578 1.523326 0.000000 6 H 2.313988 2.882080 3.080958 2.155705 1.095043 7 H 2.654913 2.519162 2.626128 2.219578 1.092343 8 H 2.998230 3.119027 2.505156 2.146572 1.093866 6 7 8 6 H 0.000000 7 H 1.777313 0.000000 8 H 1.743973 1.769886 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.7146297 20.3103163 19.4462297 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1527155287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1509565570 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.79D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000632 0.004525 0.005688 Rot= 0.999999 -0.000076 -0.000956 0.000811 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6775723029 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.021053281 -0.016420879 -0.060004474 2 1 0.032549718 -0.003121515 0.042025371 3 1 -0.015683844 -0.014725549 -0.030930921 4 6 -0.001283669 0.033366871 0.040271951 5 6 0.001755311 0.001080423 0.003273132 6 1 0.000647671 0.000127670 0.002240828 7 1 0.003938301 -0.000213815 0.001861184 8 1 -0.000870207 -0.000093205 0.001262929 ------------------------------------------------------------------- Cartesian Forces: Max 0.060004474 RMS 0.021743730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.19970 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.064726 0.862653 -0.483518 2 1 0 -1.344542 0.526377 0.509334 3 1 0 -1.191817 -0.909745 0.410972 4 6 0 -0.728037 -0.158451 -0.230615 5 6 0 0.783175 -0.083675 -0.060408 6 1 0 1.209821 0.580694 -0.819061 7 1 0 1.115984 0.250375 0.924638 8 1 0 1.220143 -1.068228 -0.251342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.084958 0.000000 3 H 1.989387 1.447566 0.000000 4 C 1.104524 1.181776 1.091406 0.000000 5 C 2.118796 2.285597 2.192073 1.522605 0.000000 6 H 2.316388 2.879645 3.082572 2.155898 1.094973 7 H 2.667074 2.510546 2.633567 2.214082 1.092093 8 H 3.000472 3.114323 2.506257 2.150240 1.093957 6 7 8 6 H 0.000000 7 H 1.777189 0.000000 8 H 1.743949 1.769885 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.0904094 20.3183148 19.4426965 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1819094961 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1801513306 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.81D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000565 0.004519 0.005800 Rot= 0.999999 -0.000060 -0.000985 0.000807 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6829695188 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.05D-02 6.14D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 8.25D-04 1.28D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 1.51D-05 1.05D-03. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 5.49D-08 3.96D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.90D-10 2.66D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 5.59D-13 1.55D-07. 5 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.56D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 131 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020870690 -0.017168801 -0.061508040 2 1 0.032783227 -0.002562387 0.042976368 3 1 -0.015613244 -0.015418800 -0.032288069 4 6 -0.001647005 0.034057074 0.042231500 5 6 0.001678973 0.001197331 0.003289612 6 1 0.000603929 0.000194176 0.002238458 7 1 0.004155521 -0.000215013 0.001815764 8 1 -0.001090712 -0.000083579 0.001244407 ------------------------------------------------------------------- Cartesian Forces: Max 0.061508040 RMS 0.022319497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.24969 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.069690 0.858457 -0.498387 2 1 0 -1.336686 0.525837 0.519718 3 1 0 -1.195539 -0.913513 0.403100 4 6 0 -0.728468 -0.150230 -0.220307 5 6 0 0.783566 -0.083376 -0.059618 6 1 0 1.209959 0.580749 -0.818527 7 1 0 1.117003 0.250323 0.925066 8 1 0 1.219855 -1.068247 -0.251046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.103839 0.000000 3 H 1.992082 1.450948 0.000000 4 C 1.100550 1.172447 1.090592 0.000000 5 C 2.124647 2.280842 2.195471 1.522018 0.000000 6 H 2.318708 2.877380 3.084089 2.156316 1.094903 7 H 2.679117 2.502160 2.640987 2.208639 1.091851 8 H 3.002562 3.109837 2.507185 2.153988 1.094059 6 7 8 6 H 0.000000 7 H 1.777059 0.000000 8 H 1.743938 1.769872 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.4404259 20.3243146 19.4371262 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2080241225 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2062666277 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.83D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000491 0.004504 0.005895 Rot= 0.999999 -0.000045 -0.001010 0.000801 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6884970056 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020592563 -0.017987400 -0.062724341 2 1 0.032853894 -0.001883480 0.043861891 3 1 -0.015439920 -0.015994889 -0.033565830 4 6 -0.002006490 0.034580964 0.043891396 5 6 0.001583688 0.001310947 0.003309407 6 1 0.000551345 0.000263103 0.002234530 7 1 0.004374474 -0.000216027 0.001768015 8 1 -0.001324428 -0.000073218 0.001224934 ------------------------------------------------------------------- Cartesian Forces: Max 0.062724341 RMS 0.022805394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.29968 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.074484 0.854152 -0.513225 2 1 0 -1.328981 0.525472 0.530096 3 1 0 -1.199143 -0.917336 0.395097 4 6 0 -0.728970 -0.142058 -0.209838 5 6 0 0.783926 -0.083057 -0.058839 6 1 0 1.210080 0.580818 -0.818004 7 1 0 1.118054 0.250272 0.925474 8 1 0 1.219517 -1.068263 -0.250762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.123084 0.000000 3 H 1.994682 1.454915 0.000000 4 C 1.097205 1.163234 1.089984 0.000000 5 C 2.130379 2.276297 2.198782 1.521557 0.000000 6 H 2.320956 2.875286 3.085521 2.156926 1.094838 7 H 2.691050 2.494000 2.648397 2.203260 1.091614 8 H 3.004498 3.105571 2.507953 2.157807 1.094169 6 7 8 6 H 0.000000 7 H 1.776920 0.000000 8 H 1.743938 1.769848 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.7617019 20.3282157 19.4298553 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2308766368 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2291196791 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.85D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000424 0.004493 0.005972 Rot= 0.999999 -0.000034 -0.001030 0.000796 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6941312827 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020213909 -0.018896909 -0.063610959 2 1 0.032754577 -0.001078444 0.044678249 3 1 -0.015148910 -0.016409584 -0.034767425 4 6 -0.002381429 0.034905390 0.045212107 5 6 0.001473963 0.001425622 0.003329615 6 1 0.000490771 0.000332831 0.002231646 7 1 0.004595792 -0.000216328 0.001721075 8 1 -0.001570855 -0.000062578 0.001205692 ------------------------------------------------------------------- Cartesian Forces: Max 0.063610959 RMS 0.023190002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.34967 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.079113 0.849691 -0.528018 2 1 0 -1.321428 0.525311 0.540505 3 1 0 -1.202615 -0.921184 0.386942 4 6 0 -0.729550 -0.133951 -0.199252 5 6 0 0.784254 -0.082717 -0.058066 6 1 0 1.210186 0.580903 -0.817489 7 1 0 1.119141 0.250221 0.925866 8 1 0 1.219126 -1.068276 -0.250487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.142664 0.000000 3 H 1.997098 1.459468 0.000000 4 C 1.094455 1.154203 1.089564 0.000000 5 C 2.135971 2.271977 2.201978 1.521237 0.000000 6 H 2.323129 2.873379 3.086831 2.157732 1.094775 7 H 2.702861 2.486071 2.655782 2.197984 1.091384 8 H 3.006247 3.101548 2.508542 2.161695 1.094288 6 7 8 6 H 0.000000 7 H 1.776774 0.000000 8 H 1.743950 1.769813 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.0523910 20.3296144 19.4210181 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2503103305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2485537778 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.87D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000348 0.004473 0.006028 Rot= 0.999999 -0.000024 -0.001044 0.000790 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.6998464526 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019737720 -0.019895818 -0.064137346 2 1 0.032483864 -0.000157215 0.045413928 3 1 -0.014750847 -0.016658400 -0.035865356 4 6 -0.002752737 0.035036012 0.046144412 5 6 0.001346248 0.001538206 0.003352695 6 1 0.000422411 0.000403824 0.002229395 7 1 0.004817784 -0.000216133 0.001674594 8 1 -0.001829003 -0.000050477 0.001187678 ------------------------------------------------------------------- Cartesian Forces: Max 0.064137346 RMS 0.023464550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.39966 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.083578 0.845036 -0.542754 2 1 0 -1.314025 0.525375 0.550974 3 1 0 -1.205953 -0.925034 0.378623 4 6 0 -0.730209 -0.125912 -0.188592 5 6 0 0.784547 -0.082354 -0.057295 6 1 0 1.210273 0.581004 -0.816980 7 1 0 1.120268 0.250171 0.926243 8 1 0 1.218678 -1.068285 -0.250218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.162553 0.000000 3 H 1.999264 1.464606 0.000000 4 C 1.092264 1.145414 1.089339 0.000000 5 C 2.141405 2.267892 2.205045 1.521060 0.000000 6 H 2.325225 2.871668 3.088003 2.158721 1.094718 7 H 2.714545 2.478376 2.663137 2.192843 1.091160 8 H 3.007783 3.097781 2.508943 2.165647 1.094418 6 7 8 6 H 0.000000 7 H 1.776620 0.000000 8 H 1.743974 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.3107037 20.3282701 19.4108478 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2662131324 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2644568567 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.90D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000271 0.004450 0.006064 Rot= 0.999999 -0.000017 -0.001054 0.000782 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7056146357 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019169408 -0.020965162 -0.064284062 2 1 0.032043168 0.000863983 0.046061412 3 1 -0.014249159 -0.016724493 -0.036843381 4 6 -0.003113774 0.034952884 0.046657716 5 6 0.001200819 0.001648764 0.003378617 6 1 0.000346919 0.000475631 0.002228494 7 1 0.005039281 -0.000215370 0.001629387 8 1 -0.002097846 -0.000036237 0.001171817 ------------------------------------------------------------------- Cartesian Forces: Max 0.064284062 RMS 0.023621929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.44965 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.087887 0.840151 -0.557419 2 1 0 -1.306773 0.525681 0.561535 3 1 0 -1.209150 -0.928863 0.370130 4 6 0 -0.730947 -0.117951 -0.177905 5 6 0 0.784804 -0.081968 -0.056523 6 1 0 1.210343 0.581120 -0.816473 7 1 0 1.121440 0.250122 0.926609 8 1 0 1.218170 -1.068292 -0.249954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.182734 0.000000 3 H 2.001115 1.470328 0.000000 4 C 1.090595 1.136930 1.089311 0.000000 5 C 2.146665 2.264051 2.207967 1.521029 0.000000 6 H 2.327244 2.870166 3.089016 2.159878 1.094666 7 H 2.726096 2.470918 2.670454 2.187868 1.090942 8 H 3.009083 3.094285 2.509148 2.169652 1.094557 6 7 8 6 H 0.000000 7 H 1.776456 0.000000 8 H 1.744008 1.769709 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.5350427 20.3239846 19.3995833 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2784913619 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2767352396 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.92D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000190 0.004423 0.006078 Rot= 0.999999 -0.000011 -0.001057 0.000773 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7114065771 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.04D-02 6.28D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.53D-04 1.13D-02. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 6.13D-06 6.65D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.95D-08 3.93D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 9.71D-11 2.56D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.44D-13 1.39D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.37D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018513160 -0.022085450 -0.064040865 2 1 0.031436473 0.001964850 0.046613282 3 1 -0.013650326 -0.016596985 -0.037684530 4 6 -0.003459267 0.034645914 0.046730468 5 6 0.001038425 0.001756941 0.003407042 6 1 0.000265015 0.000547780 0.002229516 7 1 0.005258792 -0.000213934 0.001586186 8 1 -0.002375952 -0.000019116 0.001158901 ------------------------------------------------------------------- Cartesian Forces: Max 0.064040865 RMS 0.023658089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.49964 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.092037 0.834985 -0.571994 2 1 0 -1.299672 0.526255 0.572230 3 1 0 -1.212198 -0.932633 0.361442 4 6 0 -0.731768 -0.110084 -0.167248 5 6 0 0.785021 -0.081556 -0.055742 6 1 0 1.210394 0.581253 -0.815963 7 1 0 1.122665 0.250073 0.926966 8 1 0 1.217595 -1.068294 -0.249690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.203194 0.000000 3 H 2.002552 1.476630 0.000000 4 C 1.089389 1.128835 1.089455 0.000000 5 C 2.151723 2.260471 2.210715 1.521150 0.000000 6 H 2.329182 2.868891 3.089835 2.161197 1.094620 7 H 2.737501 2.463703 2.677722 2.183103 1.090732 8 H 3.010108 3.091079 2.509139 2.173702 1.094709 6 7 8 6 H 0.000000 7 H 1.776282 0.000000 8 H 1.744053 1.769639 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.7243115 20.3164831 19.3874446 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2870788929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2853228084 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.95D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000102 0.004387 0.006064 Rot= 0.999999 -0.000006 -0.001054 0.000763 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7171924816 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017775789 -0.023231988 -0.063407527 2 1 0.030673810 0.003117630 0.047052802 3 1 -0.012969389 -0.016280178 -0.038366967 4 6 -0.003776183 0.034123887 0.046358190 5 6 0.000858342 0.001859982 0.003435460 6 1 0.000177438 0.000619934 0.002232873 7 1 0.005473340 -0.000211666 0.001545444 8 1 -0.002661569 0.000002399 0.001149725 ------------------------------------------------------------------- Cartesian Forces: Max 0.063407527 RMS 0.023572616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.54963 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096038 0.829540 -0.586475 2 1 0 -1.292717 0.527092 0.583064 3 1 0 -1.215104 -0.936342 0.352571 4 6 0 -0.732659 -0.102307 -0.156645 5 6 0 0.785198 -0.081119 -0.054952 6 1 0 1.210424 0.581404 -0.815450 7 1 0 1.123945 0.250024 0.927315 8 1 0 1.216952 -1.068290 -0.249429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.223920 0.000000 3 H 2.003578 1.483506 0.000000 4 C 1.088640 1.121150 1.089802 0.000000 5 C 2.156587 2.257148 2.213298 1.521407 0.000000 6 H 2.331044 2.867840 3.090471 2.162650 1.094583 7 H 2.748768 2.456732 2.684947 2.178551 1.090529 8 H 3.010861 3.088159 2.508925 2.177777 1.094869 6 7 8 6 H 0.000000 7 H 1.776098 0.000000 8 H 1.744108 1.769556 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.8775171 20.3059154 19.3747415 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2919809797 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2902248176 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.97D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000022 0.004353 0.006039 Rot= 0.999999 -0.000003 -0.001047 0.000752 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7229425538 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016953687 -0.024404093 -0.062377221 2 1 0.029763574 0.004306954 0.047384311 3 1 -0.012203762 -0.015753816 -0.038890357 4 6 -0.004087960 0.033378743 0.045525076 5 6 0.000666414 0.001962427 0.003467129 6 1 0.000085159 0.000691135 0.002239100 7 1 0.005683268 -0.000208663 0.001507644 8 1 -0.002953006 0.000027312 0.001144319 ------------------------------------------------------------------- Cartesian Forces: Max 0.062377221 RMS 0.023365767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.59962 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.099886 0.823761 -0.600838 2 1 0 -1.285910 0.528216 0.594083 3 1 0 -1.217857 -0.939950 0.343497 4 6 0 -0.733629 -0.094639 -0.146162 5 6 0 0.785331 -0.080655 -0.054146 6 1 0 1.210432 0.581572 -0.814930 7 1 0 1.125286 0.249974 0.927660 8 1 0 1.216233 -1.068281 -0.249165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.244905 0.000000 3 H 2.004087 1.490952 0.000000 4 C 1.088271 1.113968 1.090317 0.000000 5 C 2.161223 2.254099 2.215687 1.521809 0.000000 6 H 2.332823 2.867035 3.090885 2.164229 1.094554 7 H 2.759879 2.450012 2.692115 2.174263 1.090334 8 H 3.011296 3.085545 2.508487 2.181868 1.095041 6 7 8 6 H 0.000000 7 H 1.775902 0.000000 8 H 1.744173 1.769459 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.9941835 20.2920174 19.3616590 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2931614161 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2914050679 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.00D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000068 0.004309 0.005983 Rot= 0.999999 -0.000001 -0.001033 0.000739 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7286276150 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016063426 -0.025557619 -0.060966941 2 1 0.028730129 0.005492245 0.047576819 3 1 -0.011373184 -0.015035459 -0.039235455 4 6 -0.004380208 0.032426697 0.044263637 5 6 0.000460830 0.002060548 0.003497532 6 1 -0.000010632 0.000761172 0.002248262 7 1 0.005884503 -0.000204748 0.001473018 8 1 -0.003248013 0.000057163 0.001143128 ------------------------------------------------------------------- Cartesian Forces: Max 0.060966941 RMS 0.023042658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.64961 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.103581 0.817620 -0.615064 2 1 0 -1.279247 0.529637 0.605312 3 1 0 -1.220452 -0.943427 0.334211 4 6 0 -0.734681 -0.087093 -0.135849 5 6 0 0.785416 -0.080160 -0.053320 6 1 0 1.210418 0.581760 -0.814398 7 1 0 1.126696 0.249926 0.928004 8 1 0 1.215432 -1.068263 -0.248896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.266140 0.000000 3 H 2.004013 1.498956 0.000000 4 C 1.088228 1.107352 1.090980 0.000000 5 C 2.165612 2.251329 2.217863 1.522351 0.000000 6 H 2.334514 2.866484 3.091057 2.165919 1.094534 7 H 2.770825 2.443549 2.699219 2.170274 1.090149 8 H 3.011388 3.083242 2.507814 2.185959 1.095222 6 7 8 6 H 0.000000 7 H 1.775694 0.000000 8 H 1.744246 1.769347 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.0744159 20.2747517 19.3484352 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2906736802 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2889170422 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.02D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000161 0.004260 0.005902 Rot= 0.999999 -0.000000 -0.001013 0.000724 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7342201141 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.015119416 -0.026658133 -0.059201549 2 1 0.027600030 0.006636099 0.047605152 3 1 -0.010494208 -0.014142183 -0.039391597 4 6 -0.004650708 0.031288683 0.042615228 5 6 0.000243440 0.002153599 0.003524830 6 1 -0.000108876 0.000829498 0.002260417 7 1 0.006074073 -0.000199979 0.001441393 8 1 -0.003544335 0.000092416 0.001146127 ------------------------------------------------------------------- Cartesian Forces: Max 0.059201549 RMS 0.022611253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.69960 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.107123 0.811089 -0.629131 2 1 0 -1.272724 0.531358 0.616769 3 1 0 -1.222887 -0.946744 0.324710 4 6 0 -0.735818 -0.079680 -0.125753 5 6 0 0.785449 -0.079633 -0.052471 6 1 0 1.210380 0.581968 -0.813852 7 1 0 1.128180 0.249877 0.928347 8 1 0 1.214543 -1.068236 -0.248620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.287610 0.000000 3 H 2.003295 1.507504 0.000000 4 C 1.088452 1.101352 1.091766 0.000000 5 C 2.169736 2.248837 2.219811 1.523030 0.000000 6 H 2.336116 2.866189 3.090966 2.167704 1.094524 7 H 2.781596 2.437345 2.706251 2.166615 1.089975 8 H 3.011111 3.081249 2.506897 2.190033 1.095415 6 7 8 6 H 0.000000 7 H 1.775471 0.000000 8 H 1.744327 1.769218 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.1188993 20.2541431 19.3353081 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2846286646 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2828716372 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000259 0.004205 0.005798 Rot= 0.999999 -0.000001 -0.000987 0.000708 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7396946725 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.03D-02 6.02D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.18D-04 7.38D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.79D-06 5.83D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.63D-08 4.48D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 8.64D-11 2.82D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.22D-13 1.52D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.21D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.014139841 -0.027669052 -0.057113070 2 1 0.026402443 0.007701290 0.047441930 3 1 -0.009584267 -0.013096007 -0.039351314 4 6 -0.004895685 0.029988429 0.040634470 5 6 0.000016687 0.002240861 0.003547129 6 1 -0.000208516 0.000895587 0.002275453 7 1 0.006248823 -0.000194480 0.001412341 8 1 -0.003839643 0.000133372 0.001153061 ------------------------------------------------------------------- Cartesian Forces: Max 0.057113070 RMS 0.022080979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.74959 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.110509 0.804130 -0.643009 2 1 0 -1.266330 0.533383 0.628476 3 1 0 -1.225153 -0.949858 0.314985 4 6 0 -0.737051 -0.072416 -0.115933 5 6 0 0.785424 -0.079069 -0.051592 6 1 0 1.210316 0.582198 -0.813286 7 1 0 1.129747 0.249829 0.928693 8 1 0 1.213556 -1.068197 -0.248334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.309297 0.000000 3 H 2.001841 1.516567 0.000000 4 C 1.088858 1.096027 1.092629 0.000000 5 C 2.173563 2.246616 2.221502 1.523848 0.000000 6 H 2.337622 2.866153 3.090582 2.169575 1.094525 7 H 2.792176 2.431403 2.713198 2.163336 1.089813 8 H 3.010424 3.079560 2.505720 2.194077 1.095618 6 7 8 6 H 0.000000 7 H 1.775233 0.000000 8 H 1.744416 1.769071 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.1292301 20.2301348 19.3224749 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2752014719 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2734439623 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.07D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000366 0.004144 0.005665 Rot= 0.999999 -0.000002 -0.000955 0.000689 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7450283534 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.013149234 -0.028541908 -0.054746906 2 1 0.025169299 0.008648041 0.047051631 3 1 -0.008665876 -0.011930196 -0.039106366 4 6 -0.005098880 0.028552880 0.038400121 5 6 -0.000219200 0.002319195 0.003558501 6 1 -0.000308537 0.000958910 0.002293439 7 1 0.006404053 -0.000188103 0.001385814 8 1 -0.004131625 0.000181180 0.001163767 ------------------------------------------------------------------- Cartesian Forces: Max 0.054746906 RMS 0.021462432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.79958 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.113751 0.796765 -0.656690 2 1 0 -1.260054 0.535689 0.640404 3 1 0 -1.227259 -0.952771 0.305050 4 6 0 -0.738362 -0.065300 -0.106384 5 6 0 0.785339 -0.078470 -0.050687 6 1 0 1.210224 0.582451 -0.812698 7 1 0 1.131398 0.249781 0.929043 8 1 0 1.212465 -1.068145 -0.248037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.331171 0.000000 3 H 1.999676 1.526123 0.000000 4 C 1.089454 1.091349 1.093573 0.000000 5 C 2.177113 2.244646 2.222949 1.524776 0.000000 6 H 2.339044 2.866351 3.089917 2.171509 1.094534 7 H 2.802576 2.425716 2.720066 2.160414 1.089668 8 H 3.009347 3.078143 2.504290 2.198065 1.095828 6 7 8 6 H 0.000000 7 H 1.774977 0.000000 8 H 1.744509 1.768903 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.1070605 20.2032146 19.3102585 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2626793203 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2609212339 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000464 0.004083 0.005535 Rot= 0.999999 -0.000003 -0.000923 0.000670 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7502005882 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.012146645 -0.029281929 -0.052123676 2 1 0.023918454 0.009464521 0.046438265 3 1 -0.007741895 -0.010651880 -0.038664105 4 6 -0.005288771 0.027005265 0.035932885 5 6 -0.000454645 0.002393279 0.003567192 6 1 -0.000408384 0.001019173 0.002313094 7 1 0.006539827 -0.000181881 0.001359406 8 1 -0.004417940 0.000233453 0.001176940 ------------------------------------------------------------------- Cartesian Forces: Max 0.052123676 RMS 0.020764148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.84956 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.116845 0.788961 -0.670141 2 1 0 -1.253884 0.538276 0.652567 3 1 0 -1.229198 -0.955439 0.294900 4 6 0 -0.739766 -0.058351 -0.097166 5 6 0 0.785189 -0.077832 -0.049748 6 1 0 1.210103 0.582728 -0.812084 7 1 0 1.133141 0.249733 0.929398 8 1 0 1.211261 -1.068075 -0.247725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.353211 0.000000 3 H 1.996712 1.536138 0.000000 4 C 1.090149 1.087373 1.094544 0.000000 5 C 2.180356 2.242912 2.224125 1.525817 0.000000 6 H 2.340377 2.866777 3.088941 2.173495 1.094553 7 H 2.812779 2.420285 2.726843 2.157900 1.089540 8 H 3.007839 3.076984 2.502592 2.201980 1.096045 6 7 8 6 H 0.000000 7 H 1.774703 0.000000 8 H 1.744607 1.768712 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 84.0545683 20.1733727 19.2988317 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2472912564 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2455325038 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.12D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000572 0.004014 0.005375 Rot= 0.999999 -0.000005 -0.000883 0.000649 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7551932608 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011156569 -0.029846311 -0.049296818 2 1 0.022680953 0.010114572 0.045564407 3 1 -0.006834918 -0.009300369 -0.038022632 4 6 -0.005447616 0.025381949 0.033330474 5 6 -0.000689888 0.002458539 0.003564721 6 1 -0.000506892 0.001075964 0.002334308 7 1 0.006650792 -0.000175541 0.001333344 8 1 -0.004695861 0.000291196 0.001192197 ------------------------------------------------------------------- Cartesian Forces: Max 0.049296818 RMS 0.019997663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.89955 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.119796 0.780709 -0.683338 2 1 0 -1.247801 0.541124 0.664952 3 1 0 -1.230969 -0.957837 0.284539 4 6 0 -0.741265 -0.051575 -0.088305 5 6 0 0.784968 -0.077151 -0.048774 6 1 0 1.209950 0.583032 -0.811439 7 1 0 1.134981 0.249685 0.929761 8 1 0 1.209932 -1.067987 -0.247396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.375380 0.000000 3 H 1.992908 1.546570 0.000000 4 C 1.090892 1.084097 1.095506 0.000000 5 C 2.183282 2.241388 2.225019 1.526959 0.000000 6 H 2.341624 2.867407 3.087641 2.175520 1.094581 7 H 2.822781 2.415101 2.733522 2.155810 1.089432 8 H 3.005886 3.076048 2.500618 2.205804 1.096267 6 7 8 6 H 0.000000 7 H 1.774406 0.000000 8 H 1.744708 1.768495 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.9746673 20.1408648 19.2884197 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2293990362 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2276395316 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.14D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000683 0.003943 0.005204 Rot= 0.999999 -0.000007 -0.000841 0.000627 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7599909240 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010195904 -0.030210530 -0.046316427 2 1 0.021475762 0.010581982 0.044419789 3 1 -0.005960676 -0.007909351 -0.037187419 4 6 -0.005565533 0.023710445 0.030663024 5 6 -0.000921116 0.002514150 0.003549883 6 1 -0.000603344 0.001129076 0.002356212 7 1 0.006733698 -0.000169453 0.001306379 8 1 -0.004962887 0.000353681 0.001208560 ------------------------------------------------------------------- Cartesian Forces: Max 0.046316427 RMS 0.019173307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.94954 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122610 0.772006 -0.696258 2 1 0 -1.241784 0.544211 0.677533 3 1 0 -1.232576 -0.959939 0.273975 4 6 0 -0.742858 -0.044979 -0.079817 5 6 0 0.784671 -0.076424 -0.047761 6 1 0 1.209763 0.583364 -0.810757 7 1 0 1.136925 0.249636 0.930132 8 1 0 1.208468 -1.067876 -0.247047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.397639 0.000000 3 H 1.988234 1.557373 0.000000 4 C 1.091638 1.081504 1.096423 0.000000 5 C 2.185887 2.240036 2.225623 1.528189 0.000000 6 H 2.342788 2.868209 3.086008 2.177571 1.094617 7 H 2.832581 2.410153 2.740100 2.154154 1.089346 8 H 3.003477 3.075290 2.498361 2.209515 1.096492 6 7 8 6 H 0.000000 7 H 1.774085 0.000000 8 H 1.744811 1.768250 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.8705750 20.1060219 19.2792625 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2094187887 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2076584496 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.17D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000796 0.003870 0.005025 Rot= 1.000000 -0.000009 -0.000797 0.000604 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7645806652 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.01D-02 6.09D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.27D-04 4.96D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.27D-06 5.36D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.17D-08 3.95D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 7.56D-11 3.23D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.98D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.03D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009278489 -0.030356912 -0.043234893 2 1 0.020315796 0.010858651 0.043002936 3 1 -0.005133186 -0.006514496 -0.036167041 4 6 -0.005632562 0.022019226 0.027997025 5 6 -0.001143609 0.002559223 0.003521941 6 1 -0.000697147 0.001178400 0.002377789 7 1 0.006785663 -0.000164000 0.001277291 8 1 -0.005216466 0.000419907 0.001224953 ------------------------------------------------------------------- Cartesian Forces: Max 0.043234893 RMS 0.018301199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.99953 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125289 0.762839 -0.708872 2 1 0 -1.235807 0.547511 0.690285 3 1 0 -1.234014 -0.961712 0.263212 4 6 0 -0.744554 -0.038568 -0.071724 5 6 0 0.784293 -0.075646 -0.046705 6 1 0 1.209538 0.583728 -0.810035 7 1 0 1.138980 0.249587 0.930514 8 1 0 1.206854 -1.067738 -0.246675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.419937 0.000000 3 H 1.982636 1.568486 0.000000 4 C 1.092323 1.079572 1.097246 0.000000 5 C 2.188155 2.238813 2.225921 1.529501 0.000000 6 H 2.343871 2.869144 3.084022 2.179640 1.094660 7 H 2.842170 2.405428 2.746569 2.152955 1.089283 8 H 3.000588 3.074657 2.495810 2.213096 1.096719 6 7 8 6 H 0.000000 7 H 1.773736 0.000000 8 H 1.744913 1.767972 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.7462546 20.0690877 19.2715414 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1878271543 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1860659042 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000915 0.003797 0.004837 Rot= 1.000000 -0.000010 -0.000750 0.000580 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7689519126 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008420695 -0.030263547 -0.040107839 2 1 0.019208556 0.010941562 0.041315780 3 1 -0.004369912 -0.005159535 -0.034970475 4 6 -0.005623249 0.020336309 0.025401410 5 6 -0.001355848 0.002590858 0.003476019 6 1 -0.000787785 0.001223814 0.002398374 7 1 0.006803106 -0.000159000 0.001246187 8 1 -0.005454173 0.000489538 0.001240544 ------------------------------------------------------------------- Cartesian Forces: Max 0.041315780 RMS 0.017390215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.04952 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.127854 0.753249 -0.721186 2 1 0 -1.229850 0.550986 0.703149 3 1 0 -1.235303 -0.963171 0.252270 4 6 0 -0.746322 -0.032333 -0.063982 5 6 0 0.783830 -0.074820 -0.045611 6 1 0 1.209273 0.584125 -0.809268 7 1 0 1.141145 0.249536 0.930905 8 1 0 1.205081 -1.067571 -0.246278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.442235 0.000000 3 H 1.976173 1.579871 0.000000 4 C 1.092988 1.078216 1.097988 0.000000 5 C 2.190122 2.237673 2.225938 1.530852 0.000000 6 H 2.344893 2.870160 3.081711 2.181701 1.094706 7 H 2.851577 2.400909 2.752946 2.152158 1.089250 8 H 2.997250 3.074089 2.492975 2.216511 1.096939 6 7 8 6 H 0.000000 7 H 1.773357 0.000000 8 H 1.745014 1.767660 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.6044748 20.0308612 19.2656670 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1651338071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1633715704 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.21D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001016 0.003728 0.004669 Rot= 1.000000 -0.000011 -0.000708 0.000556 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7730957893 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007609726 -0.029959452 -0.036943254 2 1 0.018146878 0.010853126 0.039397582 3 1 -0.003664759 -0.003851133 -0.033614800 4 6 -0.005567438 0.018674929 0.022857934 5 6 -0.001543843 0.002614236 0.003424279 6 1 -0.000874895 0.001265768 0.002415517 7 1 0.006787289 -0.000156061 0.001209358 8 1 -0.005673507 0.000558587 0.001253382 ------------------------------------------------------------------- Cartesian Forces: Max 0.039397582 RMS 0.016445329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.09951 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.130310 0.743222 -0.733170 2 1 0 -1.223885 0.554612 0.716101 3 1 0 -1.236442 -0.964287 0.241154 4 6 0 -0.748165 -0.026281 -0.056620 5 6 0 0.783280 -0.073937 -0.044470 6 1 0 1.208963 0.584560 -0.808449 7 1 0 1.143429 0.249483 0.931307 8 1 0 1.203130 -1.067371 -0.245854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.464485 0.000000 3 H 1.968796 1.591474 0.000000 4 C 1.093568 1.077425 1.098608 0.000000 5 C 2.191776 2.236572 2.225664 1.532234 0.000000 6 H 2.345856 2.871219 3.079058 2.183740 1.094755 7 H 2.860796 2.396580 2.759228 2.151784 1.089243 8 H 2.993437 3.073530 2.489842 2.219736 1.097151 6 7 8 6 H 0.000000 7 H 1.772942 0.000000 8 H 1.745114 1.767308 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.4487835 19.9915992 19.2618287 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1417970889 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1400337967 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.23D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001120 0.003659 0.004491 Rot= 1.000000 -0.000012 -0.000662 0.000532 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7770048392 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006858434 -0.029427131 -0.033790997 2 1 0.017133856 0.010592995 0.037249772 3 1 -0.003030042 -0.002624385 -0.032110509 4 6 -0.005444109 0.017057365 0.020434267 5 6 -0.001707333 0.002624678 0.003357728 6 1 -0.000957248 0.001304249 0.002428543 7 1 0.006734596 -0.000154484 0.001168512 8 1 -0.005871286 0.000626712 0.001262684 ------------------------------------------------------------------- Cartesian Forces: Max 0.037249772 RMS 0.015473435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.14950 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.132667 0.732767 -0.744811 2 1 0 -1.217886 0.558357 0.729097 3 1 0 -1.237441 -0.965050 0.229874 4 6 0 -0.750071 -0.020408 -0.049629 5 6 0 0.782639 -0.072996 -0.043281 6 1 0 1.208604 0.585036 -0.807572 7 1 0 1.145838 0.249427 0.931721 8 1 0 1.200984 -1.067134 -0.245399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.486636 0.000000 3 H 1.960503 1.603239 0.000000 4 C 1.094044 1.077141 1.099090 0.000000 5 C 2.193125 2.235458 2.225106 1.533625 0.000000 6 H 2.346767 2.872267 3.076069 2.185738 1.094803 7 H 2.869837 2.392422 2.765422 2.151820 1.089265 8 H 2.989144 3.072912 2.486407 2.222740 1.097349 6 7 8 6 H 0.000000 7 H 1.772488 0.000000 8 H 1.745211 1.766914 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.2826534 19.9518104 19.2603091 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1183464778 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1165820667 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001218 0.003594 0.004318 Rot= 1.000000 -0.000013 -0.000616 0.000507 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7806731283 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006168511 -0.028669905 -0.030685634 2 1 0.016160387 0.010179928 0.034901266 3 1 -0.002467613 -0.001498418 -0.030470373 4 6 -0.005248549 0.015489913 0.018151922 5 6 -0.001841305 0.002621737 0.003276802 6 1 -0.001033862 0.001339625 0.002435737 7 1 0.006643832 -0.000154511 0.001123214 8 1 -0.006044379 0.000691631 0.001267066 ------------------------------------------------------------------- Cartesian Forces: Max 0.034901266 RMS 0.014480024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.19949 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.134939 0.721895 -0.756100 2 1 0 -1.211826 0.562186 0.742087 3 1 0 -1.238307 -0.965453 0.218442 4 6 0 -0.752025 -0.014711 -0.042994 5 6 0 0.781907 -0.071990 -0.042040 6 1 0 1.208191 0.585560 -0.806631 7 1 0 1.148378 0.249367 0.932146 8 1 0 1.198622 -1.066855 -0.244910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.508636 0.000000 3 H 1.951298 1.615112 0.000000 4 C 1.094410 1.077302 1.099422 0.000000 5 C 2.194182 2.234280 2.224273 1.535002 0.000000 6 H 2.347637 2.873249 3.072747 2.187674 1.094847 7 H 2.878714 2.388418 2.771538 2.152247 1.089316 8 H 2.984367 3.072165 2.482659 2.225489 1.097527 6 7 8 6 H 0.000000 7 H 1.771990 0.000000 8 H 1.745308 1.766473 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 83.1093456 19.9120419 19.2614153 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0953135606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0935479738 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.26D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001307 0.003534 0.004155 Rot= 1.000000 -0.000014 -0.000572 0.000482 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7840959929 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.00D-02 6.12D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.32D-04 6.44D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.09D-06 5.75D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.95D-08 3.85D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 7.75D-11 3.51D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.65D-13 9.47D-08. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 8.50D-16 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005539856 -0.027694073 -0.027656783 2 1 0.015214966 0.009635811 0.032384602 3 1 -0.001977369 -0.000489928 -0.028706486 4 6 -0.004978466 0.013976693 0.016022892 5 6 -0.001940802 0.002604646 0.003181950 6 1 -0.001103601 0.001372304 0.002435249 7 1 0.006514291 -0.000156285 0.001073481 8 1 -0.006189163 0.000750831 0.001265095 ------------------------------------------------------------------- Cartesian Forces: Max 0.032384602 RMS 0.013469911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.24948 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.137133 0.710606 -0.767020 2 1 0 -1.205680 0.566066 0.755025 3 1 0 -1.239045 -0.965480 0.206869 4 6 0 -0.754018 -0.009189 -0.036713 5 6 0 0.781083 -0.070913 -0.040740 6 1 0 1.207718 0.586139 -0.805618 7 1 0 1.151057 0.249302 0.932583 8 1 0 1.196018 -1.066531 -0.244385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.530428 0.000000 3 H 1.941162 1.627028 0.000000 4 C 1.094637 1.077853 1.099580 0.000000 5 C 2.194950 2.232982 2.223168 1.536346 0.000000 6 H 2.348469 2.874109 3.069088 2.189529 1.094885 7 H 2.887432 2.384550 2.777579 2.153059 1.089392 8 H 2.979086 3.071213 2.478583 2.227945 1.097679 6 7 8 6 H 0.000000 7 H 1.771443 0.000000 8 H 1.745405 1.765981 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.9325144 19.8727405 19.2654023 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0732541463 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0714873350 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.28D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001390 0.003477 0.003997 Rot= 1.000000 -0.000014 -0.000528 0.000457 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7872698945 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004976536 -0.026498080 -0.024739329 2 1 0.014285450 0.008981943 0.029730169 3 1 -0.001562930 0.000377618 -0.026829991 4 6 -0.004619180 0.012522197 0.014067836 5 6 -0.002005256 0.002570712 0.003068742 6 1 -0.001165023 0.001402547 0.002425590 7 1 0.006344889 -0.000159159 0.001021462 8 1 -0.006301415 0.000802221 0.001255522 ------------------------------------------------------------------- Cartesian Forces: Max 0.029730169 RMS 0.012447506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.29947 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.139277 0.698940 -0.777596 2 1 0 -1.199426 0.569965 0.767847 3 1 0 -1.239679 -0.965159 0.195173 4 6 0 -0.755995 -0.003832 -0.030724 5 6 0 0.780169 -0.069763 -0.039385 6 1 0 1.207179 0.586780 -0.804525 7 1 0 1.153880 0.249228 0.933033 8 1 0 1.193150 -1.066159 -0.243822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.551981 0.000000 3 H 1.930178 1.638957 0.000000 4 C 1.094810 1.078698 1.099605 0.000000 5 C 2.195481 2.231518 2.221833 1.537603 0.000000 6 H 2.349290 2.874784 3.065131 2.191265 1.094909 7 H 2.896042 2.380799 2.783577 2.154179 1.089501 8 H 2.973333 3.069983 2.474182 2.230049 1.097794 6 7 8 6 H 0.000000 7 H 1.770844 0.000000 8 H 1.745507 1.765439 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.7535989 19.8348400 19.2728045 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0526493255 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0508812447 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.29D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001441 0.003427 0.003870 Rot= 1.000000 -0.000014 -0.000490 0.000432 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7901921605 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004454419 -0.025122662 -0.021914091 2 1 0.013353898 0.008253462 0.026992057 3 1 -0.001206234 0.001116341 -0.024854448 4 6 -0.004217324 0.011121793 0.012223032 5 6 -0.002020850 0.002523964 0.002950183 6 1 -0.001216645 0.001431037 0.002403450 7 1 0.006138030 -0.000164898 0.000963771 8 1 -0.006376456 0.000840963 0.001236047 ------------------------------------------------------------------- Cartesian Forces: Max 0.026992057 RMS 0.011415542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.34946 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.141379 0.686892 -0.787806 2 1 0 -1.193041 0.573857 0.780515 3 1 0 -1.240212 -0.964477 0.183366 4 6 0 -0.757948 0.001354 -0.025048 5 6 0 0.779172 -0.068532 -0.037964 6 1 0 1.206566 0.587497 -0.803342 7 1 0 1.156859 0.249145 0.933497 8 1 0 1.189983 -1.065736 -0.243217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.573237 0.000000 3 H 1.918323 1.650843 0.000000 4 C 1.094888 1.079813 1.099475 0.000000 5 C 2.195779 2.229842 2.220274 1.538762 0.000000 6 H 2.350100 2.875222 3.060872 2.192857 1.094917 7 H 2.904549 2.377155 2.789538 2.155619 1.089634 8 H 2.967074 3.068402 2.469428 2.231751 1.097866 6 7 8 6 H 0.000000 7 H 1.770187 0.000000 8 H 1.745621 1.764842 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.5754706 19.7986954 19.2838431 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0339627289 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0321933392 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.30D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001484 0.003378 0.003738 Rot= 1.000000 -0.000013 -0.000450 0.000406 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7928609743 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003978420 -0.023562260 -0.019215461 2 1 0.012414016 0.007461365 0.024185874 3 1 -0.000910287 0.001703610 -0.022791216 4 6 -0.003761298 0.009787616 0.010528051 5 6 -0.001992328 0.002458748 0.002815007 6 1 -0.001255670 0.001457591 0.002367490 7 1 0.005891893 -0.000172173 0.000904860 8 1 -0.006407907 0.000865502 0.001205394 ------------------------------------------------------------------- Cartesian Forces: Max 0.024185874 RMS 0.010378272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.39945 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.143452 0.674476 -0.797649 2 1 0 -1.186501 0.577714 0.792973 3 1 0 -1.240653 -0.963440 0.171466 4 6 0 -0.759846 0.006370 -0.019670 5 6 0 0.778097 -0.067211 -0.036471 6 1 0 1.205872 0.588302 -0.802058 7 1 0 1.160007 0.249050 0.933979 8 1 0 1.186477 -1.065260 -0.242569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.594144 0.000000 3 H 1.905624 1.662637 0.000000 4 C 1.094884 1.081137 1.099200 0.000000 5 C 2.195870 2.227903 2.218517 1.539794 0.000000 6 H 2.350908 2.875358 3.056328 2.194270 1.094903 7 H 2.912979 2.373606 2.795483 2.157354 1.089793 8 H 2.960298 3.066388 2.464296 2.232991 1.097885 6 7 8 6 H 0.000000 7 H 1.769469 0.000000 8 H 1.745759 1.764192 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.4002813 19.7649169 19.2988745 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0176703065 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0158995720 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.30D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001506 0.003334 0.003617 Rot= 1.000000 -0.000013 -0.000410 0.000380 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7952754568 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003540302 -0.021832612 -0.016651684 2 1 0.011452861 0.006629744 0.021348590 3 1 -0.000667477 0.002135905 -0.020651578 4 6 -0.003264785 0.008519473 0.008969370 5 6 -0.001918470 0.002374097 0.002663269 6 1 -0.001279279 0.001482089 0.002315196 7 1 0.005606314 -0.000181282 0.000845361 8 1 -0.006388862 0.000872585 0.001161477 ------------------------------------------------------------------- Cartesian Forces: Max 0.021832612 RMS 0.009339106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.44944 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.145512 0.661702 -0.807125 2 1 0 -1.179789 0.581512 0.805163 3 1 0 -1.241011 -0.962061 0.159495 4 6 0 -0.761655 0.011216 -0.014578 5 6 0 0.776954 -0.065792 -0.034899 6 1 0 1.205086 0.589218 -0.800661 7 1 0 1.163340 0.248937 0.934481 8 1 0 1.182587 -1.064730 -0.241875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.614645 0.000000 3 H 1.892110 1.674292 0.000000 4 C 1.094810 1.082612 1.098796 0.000000 5 C 2.195782 2.225657 2.216590 1.540670 0.000000 6 H 2.351724 2.875127 3.051517 2.195469 1.094863 7 H 2.921364 2.370144 2.801433 2.159359 1.089976 8 H 2.952985 3.063857 2.458753 2.233697 1.097840 6 7 8 6 H 0.000000 7 H 1.768686 0.000000 8 H 1.745935 1.763492 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.2298753 19.7341136 19.3182532 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0042228010 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0024506867 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.30D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001505 0.003295 0.003506 Rot= 1.000000 -0.000012 -0.000371 0.000353 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7974355491 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.99D-02 6.11D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.31D-04 6.29D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.09D-06 6.65D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.14D-08 3.89D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 9.13D-11 3.19D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.14D-13 1.03D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 5.98D-16 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003132098 -0.019948530 -0.014230663 2 1 0.010459159 0.005780805 0.018515183 3 1 -0.000469357 0.002413177 -0.018446117 4 6 -0.002743607 0.007315448 0.007535489 5 6 -0.001799787 0.002268579 0.002494031 6 1 -0.001284072 0.001503888 0.002244023 7 1 0.005280854 -0.000192616 0.000786079 8 1 -0.006311093 0.000859249 0.001101974 ------------------------------------------------------------------- Cartesian Forces: Max 0.019948530 RMS 0.008301345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.49942 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.147562 0.648571 -0.816220 2 1 0 -1.172887 0.585225 0.817022 3 1 0 -1.241285 -0.960346 0.147479 4 6 0 -0.763353 0.015891 -0.009782 5 6 0 0.775756 -0.064262 -0.033239 6 1 0 1.204199 0.590269 -0.799133 7 1 0 1.166880 0.248799 0.935009 8 1 0 1.178253 -1.064145 -0.241137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.634666 0.000000 3 H 1.877795 1.685750 0.000000 4 C 1.094642 1.084189 1.098266 0.000000 5 C 2.195527 2.223058 2.214516 1.541373 0.000000 6 H 2.352546 2.874461 3.046453 2.196417 1.094792 7 H 2.929720 2.366772 2.807400 2.161637 1.090179 8 H 2.945085 3.060715 2.452746 2.233794 1.097721 6 7 8 6 H 0.000000 7 H 1.767836 0.000000 8 H 1.746172 1.762745 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 82.0665979 19.7067759 19.3422379 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9940931777 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9923196476 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.30D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001485 0.003262 0.003395 Rot= 1.000000 -0.000011 -0.000330 0.000324 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.7993420193 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002755066 -0.017911786 -0.011978219 2 1 0.009423415 0.004933844 0.015715485 3 1 -0.000311616 0.002530896 -0.016185822 4 6 -0.002197056 0.006168856 0.006241716 5 6 -0.001643664 0.002140163 0.002300265 6 1 -0.001265911 0.001521270 0.002151993 7 1 0.004914307 -0.000205851 0.000730322 8 1 -0.006164408 0.000822607 0.001024261 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911786 RMS 0.007268417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.54941 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.149635 0.635126 -0.824972 2 1 0 -1.165782 0.588836 0.828475 3 1 0 -1.241491 -0.958345 0.135459 4 6 0 -0.764869 0.020388 -0.005231 5 6 0 0.774517 -0.062613 -0.031490 6 1 0 1.203203 0.591492 -0.797456 7 1 0 1.170647 0.248628 0.935574 8 1 0 1.173409 -1.063512 -0.240357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654174 0.000000 3 H 1.862798 1.696990 0.000000 4 C 1.094497 1.085786 1.097671 0.000000 5 C 2.195180 2.220065 2.212351 1.541845 0.000000 6 H 2.353404 2.873282 3.041193 2.197063 1.094682 7 H 2.938131 2.363496 2.813429 2.164124 1.090415 8 H 2.936611 3.056873 2.446230 2.233169 1.097515 6 7 8 6 H 0.000000 7 H 1.766921 0.000000 8 H 1.746507 1.761969 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.9096700 19.6838924 19.3714135 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9875887328 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9858137403 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.29D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001417 0.003230 0.003311 Rot= 1.000000 -0.000009 -0.000294 0.000295 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8009963879 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002378991 -0.015770369 -0.009852799 2 1 0.008334536 0.004116271 0.012997848 3 1 -0.000171733 0.002515372 -0.013879727 4 6 -0.001691280 0.005081424 0.005006915 5 6 -0.001440442 0.001988597 0.002096440 6 1 -0.001221092 0.001532396 0.002035004 7 1 0.004506492 -0.000224667 0.000671430 8 1 -0.005937490 0.000760974 0.000924889 ------------------------------------------------------------------- Cartesian Forces: Max 0.015770369 RMS 0.006243166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.59940 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.151730 0.621361 -0.833359 2 1 0 -1.158463 0.592336 0.839447 3 1 0 -1.241610 -0.956068 0.123487 4 6 0 -0.766188 0.024688 -0.000980 5 6 0 0.773262 -0.060825 -0.029635 6 1 0 1.202087 0.592939 -0.795603 7 1 0 1.174682 0.248408 0.936187 8 1 0 1.167960 -1.062838 -0.239544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.673072 0.000000 3 H 1.847137 1.707942 0.000000 4 C 1.094311 1.087392 1.096996 0.000000 5 C 2.194753 2.216638 2.210117 1.542089 0.000000 6 H 2.354291 2.871513 3.035754 2.197371 1.094534 7 H 2.946621 2.360341 2.819523 2.166866 1.090676 8 H 2.927474 3.052223 2.439102 2.231716 1.097214 6 7 8 6 H 0.000000 7 H 1.765941 0.000000 8 H 1.746987 1.761179 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.7609379 19.6657793 19.4058476 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9850712623 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9832947443 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.27D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001330 0.003198 0.003208 Rot= 1.000000 -0.000008 -0.000252 0.000261 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8024009909 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002014344 -0.013515448 -0.007896751 2 1 0.007191453 0.003332666 0.010370947 3 1 -0.000052163 0.002353807 -0.011541690 4 6 -0.001211127 0.004063939 0.003895480 5 6 -0.001208322 0.001807070 0.001864830 6 1 -0.001144018 0.001532034 0.001892187 7 1 0.004052737 -0.000248805 0.000614489 8 1 -0.005614217 0.000674738 0.000800509 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515448 RMS 0.005229300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.64939 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.153856 0.607292 -0.841394 2 1 0 -1.150926 0.595717 0.849827 3 1 0 -1.241622 -0.953563 0.111650 4 6 0 -0.767266 0.028772 0.002963 5 6 0 0.772015 -0.058878 -0.027664 6 1 0 1.200842 0.594685 -0.793532 7 1 0 1.179031 0.248108 0.936867 8 1 0 1.161782 -1.062134 -0.238717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.691263 0.000000 3 H 1.830919 1.718545 0.000000 4 C 1.094110 1.088944 1.096270 0.000000 5 C 2.194292 2.212732 2.207850 1.542078 0.000000 6 H 2.355218 2.869048 3.030190 2.197296 1.094345 7 H 2.955265 2.357352 2.825696 2.169875 1.090973 8 H 2.917600 3.046640 2.431234 2.229286 1.096807 6 7 8 6 H 0.000000 7 H 1.764900 0.000000 8 H 1.747683 1.760406 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.6206316 19.6531945 19.4458327 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9868880906 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9851099577 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001205 0.003168 0.003107 Rot= 1.000000 -0.000006 -0.000207 0.000223 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8035590818 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001650364 -0.011171884 -0.006107107 2 1 0.005986495 0.002603893 0.007872860 3 1 0.000057473 0.002058844 -0.009186267 4 6 -0.000782647 0.003119919 0.002891119 5 6 -0.000953743 0.001592685 0.001606069 6 1 -0.001029600 0.001513028 0.001721150 7 1 0.003547818 -0.000281823 0.000556032 8 1 -0.005175432 0.000565338 0.000646144 ------------------------------------------------------------------- Cartesian Forces: Max 0.011171884 RMS 0.004230847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.69938 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156017 0.592938 -0.849095 2 1 0 -1.143185 0.598994 0.859459 3 1 0 -1.241476 -0.950899 0.100088 4 6 0 -0.768058 0.032614 0.006572 5 6 0 0.770809 -0.056744 -0.025566 6 1 0 1.199463 0.596847 -0.791181 7 1 0 1.183764 0.247672 0.937643 8 1 0 1.154700 -1.061422 -0.237921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.708613 0.000000 3 H 1.814300 1.728720 0.000000 4 C 1.093911 1.090377 1.095521 0.000000 5 C 2.193842 2.208310 2.205582 1.541794 0.000000 6 H 2.356195 2.865766 3.024576 2.196795 1.094117 7 H 2.964155 2.354618 2.831935 2.173189 1.091317 8 H 2.906864 3.039983 2.422421 2.225688 1.096287 6 7 8 6 H 0.000000 7 H 1.763803 0.000000 8 H 1.748701 1.759694 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.4883866 19.6469530 19.4915465 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9933397789 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.9915598958 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.23D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.001039 0.003137 0.002997 Rot= 1.000000 -0.000004 -0.000159 0.000180 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8044751161 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.98D-02 6.15D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.73D-04 6.58D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.15D-06 6.80D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.29D-08 3.95D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.03D-10 3.36D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.78D-13 1.19D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-16 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001279186 -0.008769296 -0.004487425 2 1 0.004714849 0.001949284 0.005542541 3 1 0.000165500 0.001647043 -0.006833293 4 6 -0.000428630 0.002258775 0.001992208 5 6 -0.000687882 0.001340712 0.001318233 6 1 -0.000872394 0.001463812 0.001520106 7 1 0.002983403 -0.000328590 0.000492200 8 1 -0.004595660 0.000438259 0.000455430 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769296 RMS 0.003253878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 2.74936 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.158181 0.578296 -0.856475 2 1 0 -1.135307 0.602224 0.868092 3 1 0 -1.241049 -0.948190 0.089082 4 6 0 -0.768533 0.036189 0.009776 5 6 0 0.769693 -0.054391 -0.023329 6 1 0 1.197958 0.599626 -0.788431 7 1 0 1.188976 0.246967 0.938553 8 1 0 1.146443 -1.060721 -0.237268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.724885 0.000000 3 H 1.797528 1.738339 0.000000 4 C 1.093662 1.091617 1.094789 0.000000 5 C 2.193427 2.203362 2.203315 1.541246 0.000000 6 H 2.357218 2.861504 3.019027 2.195833 1.093860 7 H 2.973390 2.352332 2.838137 2.176900 1.091711 8 H 2.895011 3.032094 2.412320 2.220670 1.095632 6 7 8 6 H 0.000000 7 H 1.762647 0.000000 8 H 1.750196 1.759095 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3643583 19.6478356 19.5427623 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0047470020 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0029651543 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.20D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000829 0.003112 0.002856 Rot= 1.000000 -0.000002 -0.000103 0.000131 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8051555264 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000911895 -0.006330927 -0.003079691 2 1 0.003375176 0.001394182 0.003429318 3 1 0.000275803 0.001148325 -0.004516791 4 6 -0.000142201 0.001464768 0.001244020 5 6 -0.000443375 0.001057374 0.000991124 6 1 -0.000666216 0.001364806 0.001288797 7 1 0.002349236 -0.000394266 0.000425638 8 1 -0.003836528 0.000295738 0.000217585 ------------------------------------------------------------------- Cartesian Forces: Max 0.006330927 RMS 0.002309182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 2.79934 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.160337 0.563422 -0.863700 2 1 0 -1.127521 0.605636 0.875238 3 1 0 -1.240074 -0.945680 0.079281 4 6 0 -0.768587 0.039398 0.012554 5 6 0 0.768710 -0.051760 -0.020968 6 1 0 1.196386 0.603408 -0.785028 7 1 0 1.194805 0.245661 0.939712 8 1 0 1.136618 -1.060085 -0.237089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.739759 0.000000 3 H 1.781281 1.747225 0.000000 4 C 1.093568 1.092557 1.094135 0.000000 5 C 2.193142 2.197964 2.200990 1.540362 0.000000 6 H 2.358375 2.856051 3.013808 2.194393 1.093590 7 H 2.983280 2.350944 2.843989 2.181071 1.092210 8 H 2.881739 3.022949 2.400384 2.213818 1.094890 6 7 8 6 H 0.000000 7 H 1.761452 0.000000 8 H 1.752432 1.758755 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2413505 19.6580362 19.5996849 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0210644332 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0192802636 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.16D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000542 0.003066 0.002698 Rot= 1.000000 0.000000 -0.000046 0.000066 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8056108383 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000510081 -0.003997790 -0.001810716 2 1 0.001987880 0.000966956 0.001618250 3 1 0.000390096 0.000617950 -0.002293935 4 6 -0.000022809 0.000822133 0.000548629 5 6 -0.000199491 0.000712057 0.000652964 6 1 -0.000412993 0.001189965 0.001025881 7 1 0.001624436 -0.000495551 0.000333751 8 1 -0.002857039 0.000184280 -0.000074823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997790 RMS 0.001423177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04995 NET REACTION COORDINATE UP TO THIS POINT = 2.84928 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.162231 0.548403 -0.870899 2 1 0 -1.120788 0.610011 0.879534 3 1 0 -1.237766 -0.943835 0.072852 4 6 0 -0.768239 0.042099 0.014629 5 6 0 0.767947 -0.048860 -0.018589 6 1 0 1.195016 0.609056 -0.780300 7 1 0 1.201237 0.242589 0.941366 8 1 0 1.124824 -1.059463 -0.238592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.752007 0.000000 3 H 1.767242 1.754667 0.000000 4 C 1.093496 1.093104 1.093577 0.000000 5 C 2.192885 2.192728 2.198232 1.539235 0.000000 6 H 2.359768 2.849210 3.009612 2.192652 1.093364 7 H 2.993962 2.351728 2.847921 2.185835 1.092793 8 H 2.866298 3.013324 2.385832 2.204823 1.094111 6 7 8 6 H 0.000000 7 H 1.760247 0.000000 8 H 1.755656 1.758828 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1199687 19.6789544 19.6586978 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0417829012 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0399958325 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.12D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000218 0.002940 0.002338 Rot= 1.000000 0.000003 0.000029 -0.000014 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8058647143 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000150578 -0.001970931 -0.000832348 2 1 0.000677718 0.000709721 0.000252055 3 1 0.000432167 0.000136189 -0.000370176 4 6 0.000005490 0.000384992 0.000084127 5 6 -0.000017710 0.000324720 0.000305299 6 1 -0.000134632 0.000906812 0.000751573 7 1 0.000812666 -0.000640260 0.000235860 8 1 -0.001625121 0.000148757 -0.000426390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970931 RMS 0.000698196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04970 NET REACTION COORDINATE UP TO THIS POINT = 2.89899 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.163231 0.535099 -0.877716 2 1 0 -1.118259 0.617149 0.877975 3 1 0 -1.233628 -0.943377 0.075635 4 6 0 -0.767736 0.043822 0.015675 5 6 0 0.767533 -0.046545 -0.016995 6 1 0 1.194791 0.617087 -0.773544 7 1 0 1.206117 0.235077 0.944013 8 1 0 1.114414 -1.058311 -0.245043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.758183 0.000000 3 H 1.760603 1.758494 0.000000 4 C 1.093579 1.093221 1.093257 0.000000 5 C 2.192487 2.190360 2.194888 1.538273 0.000000 6 H 2.361745 2.842132 3.008882 2.191577 1.093308 7 H 3.003750 2.356494 2.845204 2.189631 1.093253 8 H 2.850771 3.008848 2.372624 2.196625 1.093619 6 7 8 6 H 0.000000 7 H 1.759563 0.000000 8 H 1.758617 1.759294 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0236713 19.7032787 19.7001289 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0585661263 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0567759653 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000046 0.002120 0.001386 Rot= 1.000000 0.000004 0.000054 -0.000056 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8059920104 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037725 -0.001013752 -0.000322204 2 1 0.000005870 0.000668822 -0.000337895 3 1 0.000276666 -0.000062977 0.000623732 4 6 -0.000013122 0.000259332 -0.000126651 5 6 0.000060238 0.000056898 0.000097628 6 1 0.000024242 0.000646319 0.000600635 7 1 0.000191281 -0.000779343 0.000173807 8 1 -0.000582900 0.000224701 -0.000709052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013752 RMS 0.000438280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04893 NET REACTION COORDINATE UP TO THIS POINT = 2.94792 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.163519 0.524616 -0.883178 2 1 0 -1.118569 0.625932 0.872782 3 1 0 -1.230715 -0.943320 0.085092 4 6 0 -0.767468 0.044552 0.015983 5 6 0 0.767381 -0.045678 -0.016517 6 1 0 1.195407 0.625163 -0.766332 7 1 0 1.207393 0.224983 0.947118 8 1 0 1.110089 -1.056247 -0.254949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.759454 0.000000 3 H 1.759800 1.759427 0.000000 4 C 1.093530 1.093334 1.093282 0.000000 5 C 2.191965 2.190598 2.192824 1.537842 0.000000 6 H 2.363957 2.835697 3.011832 2.191347 1.093369 7 H 3.010147 2.361437 2.837674 2.190809 1.093371 8 H 2.839559 3.011382 2.368068 2.193258 1.093412 6 7 8 6 H 0.000000 7 H 1.759602 0.000000 8 H 1.759526 1.759541 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9832543 19.7158580 19.7151940 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0652795999 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0634872062 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.09D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000061 0.000838 0.000413 Rot= 1.000000 0.000003 0.000015 -0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8060964971 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.97D-02 6.19D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.92D-04 6.91D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.34D-06 7.21D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.39D-08 4.96D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.09D-10 3.68D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.98D-13 1.19D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.29D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033935 -0.000870231 -0.000281949 2 1 -0.000017887 0.000679530 -0.000492468 3 1 0.000147114 0.000001671 0.000826064 4 6 -0.000008813 0.000161989 -0.000066608 5 6 0.000025182 0.000053656 0.000035419 6 1 0.000031143 0.000587553 0.000620750 7 1 -0.000001649 -0.000839379 0.000182259 8 1 -0.000209027 0.000225211 -0.000823467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870231 RMS 0.000434161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04984 NET REACTION COORDINATE UP TO THIS POINT = 2.99776 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.163709 0.514723 -0.888046 2 1 0 -1.118631 0.634849 0.866914 3 1 0 -1.229175 -0.942907 0.095641 4 6 0 -0.767245 0.044892 0.016116 5 6 0 0.767211 -0.045331 -0.016363 6 1 0 1.195941 0.632952 -0.759009 7 1 0 1.207248 0.214643 0.950170 8 1 0 1.108359 -1.053821 -0.265423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.759645 0.000000 3 H 1.759720 1.759658 0.000000 4 C 1.093359 1.093334 1.093366 0.000000 5 C 2.191334 2.190713 2.191745 1.537449 0.000000 6 H 2.366131 2.828582 3.015783 2.191057 1.093343 7 H 3.015049 2.364998 2.829540 2.190866 1.093346 8 H 2.830244 3.015507 2.367855 2.191877 1.093374 6 7 8 6 H 0.000000 7 H 1.759660 0.000000 8 H 1.759688 1.759673 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9725474 19.7257040 19.7255473 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0712530711 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0694588974 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.09D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000028 0.000361 0.000150 Rot= 1.000000 0.000002 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8062045107 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012810 -0.000829681 -0.000381515 2 1 0.000023148 0.000732827 -0.000517093 3 1 0.000110621 0.000067911 0.000890903 4 6 -0.000011991 0.000018582 0.000007335 5 6 0.000014319 0.000014857 0.000008344 6 1 0.000028778 0.000635167 0.000631814 7 1 -0.000045599 -0.000872777 0.000232043 8 1 -0.000106465 0.000233115 -0.000871832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890903 RMS 0.000451734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 3.04772 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.164001 0.505000 -0.892894 2 1 0 -1.118266 0.643800 0.860965 3 1 0 -1.228160 -0.942342 0.106361 4 6 0 -0.767068 0.045003 0.016187 5 6 0 0.767051 -0.045191 -0.016303 6 1 0 1.196331 0.640764 -0.751652 7 1 0 1.206675 0.204300 0.953264 8 1 0 1.107439 -1.051334 -0.275928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.759937 0.000000 3 H 1.759950 1.759928 0.000000 4 C 1.093427 1.093410 1.093429 0.000000 5 C 2.190909 2.190599 2.191071 1.537111 0.000000 6 H 2.368448 2.820974 3.020027 2.190763 1.093414 7 H 3.019739 2.367916 2.821428 2.190696 1.093424 8 H 2.821748 3.019895 2.369187 2.191132 1.093431 6 7 8 6 H 0.000000 7 H 1.759928 0.000000 8 H 1.759946 1.759937 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9482591 19.7337318 19.7336862 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0744265198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0726303593 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.09D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000009 0.000132 0.000069 Rot= 1.000000 0.000002 -0.000004 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8063176313 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006649 -0.000878231 -0.000363714 2 1 0.000059313 0.000746764 -0.000574255 3 1 0.000098899 0.000113788 0.000934870 4 6 -0.000039141 0.000009781 0.000004065 5 6 0.000040188 0.000004793 0.000004286 6 1 0.000009957 0.000642014 0.000690120 7 1 -0.000082699 -0.000920678 0.000208034 8 1 -0.000079866 0.000281768 -0.000903407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934870 RMS 0.000473586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.09771 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.164284 0.495246 -0.897578 2 1 0 -1.117671 0.652674 0.854878 3 1 0 -1.227336 -0.941589 0.117104 4 6 0 -0.766890 0.045045 0.016222 5 6 0 0.766879 -0.045124 -0.016277 6 1 0 1.196620 0.648495 -0.744168 7 1 0 1.205894 0.193938 0.956217 8 1 0 1.106787 -1.048685 -0.286396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.760130 0.000000 3 H 1.760127 1.760116 0.000000 4 C 1.093450 1.093437 1.093450 0.000000 5 C 2.190453 2.190288 2.190510 1.536761 0.000000 6 H 2.370842 2.812990 3.024189 2.190369 1.093439 7 H 3.024084 2.370583 2.813208 2.190350 1.093448 8 H 2.813366 3.024127 2.371163 2.190545 1.093452 6 7 8 6 H 0.000000 7 H 1.760119 0.000000 8 H 1.760126 1.760120 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9311840 19.7423481 19.7423278 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0786760257 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0768778637 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.09D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000004 0.000058 0.000032 Rot= 1.000000 0.000001 -0.000004 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8064357394 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008272 -0.000914596 -0.000371963 2 1 0.000074861 0.000773329 -0.000604368 3 1 0.000091552 0.000128461 0.000973666 4 6 -0.000038522 0.000004981 0.000003374 5 6 0.000039224 0.000001626 0.000001367 6 1 0.000004612 0.000663986 0.000725390 7 1 -0.000096234 -0.000958431 0.000210832 8 1 -0.000067221 0.000300644 -0.000938298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973666 RMS 0.000493055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 3.14769 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.164561 0.485458 -0.902156 2 1 0 -1.116971 0.661488 0.848699 3 1 0 -1.226583 -0.940713 0.127846 4 6 0 -0.766707 0.045057 0.016240 5 6 0 0.766700 -0.045085 -0.016265 6 1 0 1.196858 0.656162 -0.736598 7 1 0 1.205021 0.183560 0.959070 8 1 0 1.106243 -1.045927 -0.296836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.760325 0.000000 3 H 1.760316 1.760310 0.000000 4 C 1.093477 1.093463 1.093473 0.000000 5 C 2.189988 2.189891 2.189999 1.536398 0.000000 6 H 2.373362 2.804817 3.028257 2.189931 1.093464 7 H 3.028237 2.373234 2.804928 2.189936 1.093472 8 H 2.805013 3.028233 2.373500 2.190023 1.093477 6 7 8 6 H 0.000000 7 H 1.760315 0.000000 8 H 1.760315 1.760311 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9135202 19.7512950 19.7512693 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0830769822 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0812767276 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.09D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000002 0.000026 0.000016 Rot= 1.000000 0.000001 -0.000004 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8065584081 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008395 -0.000949407 -0.000377365 2 1 0.000083670 0.000796263 -0.000632273 3 1 0.000090324 0.000141859 0.001007721 4 6 -0.000037821 0.000002983 0.000002402 5 6 0.000038327 -0.000000392 0.000000195 6 1 0.000001677 0.000682722 0.000757465 7 1 -0.000104874 -0.000993527 0.000211130 8 1 -0.000062909 0.000319499 -0.000969275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007721 RMS 0.000510695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 3.19768 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.164826 0.475630 -0.906629 2 1 0 -1.116218 0.670239 0.842431 3 1 0 -1.225850 -0.939723 0.138579 4 6 0 -0.766518 0.045054 0.016251 5 6 0 0.766513 -0.045060 -0.016259 6 1 0 1.197061 0.663761 -0.728945 7 1 0 1.204097 0.173160 0.961818 8 1 0 1.105740 -1.043060 -0.307247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.760525 0.000000 3 H 1.760514 1.760513 0.000000 4 C 1.093505 1.093489 1.093498 0.000000 5 C 2.189509 2.189447 2.189500 1.536022 0.000000 6 H 2.376021 2.796520 3.032204 2.189465 1.093490 7 H 3.032223 2.375963 2.796583 2.189482 1.093496 8 H 2.796631 3.032202 2.376080 2.189519 1.093505 6 7 8 6 H 0.000000 7 H 1.760516 0.000000 8 H 1.760513 1.760509 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8951696 19.7605670 19.7605401 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0876340234 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0858315876 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.09D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000001 0.000012 0.000009 Rot= 1.000000 -0.000000 -0.000004 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8066851687 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.97D-02 6.21D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 4.99D-04 6.85D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.36D-06 7.03D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.43D-08 5.10D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.11D-10 3.68D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.88D-13 1.15D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.24D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007902 -0.000981386 -0.000380414 2 1 0.000089212 0.000815227 -0.000658430 3 1 0.000091634 0.000155095 0.001037320 4 6 -0.000037249 0.000002202 0.000001759 5 6 0.000037551 -0.000001528 -0.000000389 6 1 -0.000000227 0.000697769 0.000786905 7 1 -0.000111130 -0.001025399 0.000209458 8 1 -0.000061889 0.000338020 -0.000996209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037320 RMS 0.000526370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.24766 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165068 0.465740 -0.910959 2 1 0 -1.115431 0.678897 0.836039 3 1 0 -1.225108 -0.938577 0.149294 4 6 0 -0.766325 0.045044 0.016259 5 6 0 0.766322 -0.045042 -0.016255 6 1 0 1.197231 0.671254 -0.721179 7 1 0 1.203130 0.162727 0.964417 8 1 0 1.105250 -1.040041 -0.317616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.760653 0.000000 3 H 1.760638 1.760645 0.000000 4 C 1.093487 1.093473 1.093476 0.000000 5 C 2.188986 2.188946 2.188973 1.535636 0.000000 6 H 2.378804 2.788080 3.035952 2.188951 1.093472 7 H 3.035986 2.378788 2.788124 2.188974 1.093475 8 H 2.788150 3.035966 2.378837 2.188990 1.093487 6 7 8 6 H 0.000000 7 H 1.760645 0.000000 8 H 1.760641 1.760636 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8834077 19.7704108 19.7703871 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0932609177 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0914562868 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.09D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000001 0.000004 0.000006 Rot= 1.000000 -0.000001 -0.000004 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8068155514 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016208 -0.000998020 -0.000407377 2 1 0.000085388 0.000847790 -0.000659879 3 1 0.000082958 0.000139306 0.001066292 4 6 -0.000008189 0.000001664 0.000000781 5 6 0.000008440 -0.000000898 -0.000000243 6 1 0.000008350 0.000729641 0.000793424 7 1 -0.000105845 -0.001047622 0.000234207 8 1 -0.000054895 0.000328141 -0.001027206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066292 RMS 0.000539233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.29765 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165315 0.455846 -0.915268 2 1 0 -1.114643 0.687542 0.829628 3 1 0 -1.224376 -0.937412 0.160005 4 6 0 -0.766126 0.045032 0.016264 5 6 0 0.766123 -0.045026 -0.016252 6 1 0 1.197403 0.678734 -0.713398 7 1 0 1.202159 0.152285 0.966999 8 1 0 1.104774 -1.037000 -0.327979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.760941 0.000000 3 H 1.760928 1.760941 0.000000 4 C 1.093560 1.093547 1.093549 0.000000 5 C 2.188505 2.188481 2.188493 1.535237 0.000000 6 H 2.381778 2.779669 3.039699 2.188476 1.093546 7 H 3.039739 2.381794 2.779703 2.188503 1.093546 8 H 2.779713 3.039723 2.381803 2.188507 1.093559 6 7 8 6 H 0.000000 7 H 1.760938 0.000000 8 H 1.760929 1.760924 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8567237 19.7799626 19.7799439 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0971656682 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.0953586303 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000002 0.000004 Rot= 1.000000 -0.000002 -0.000003 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8069489793 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006077 -0.001034620 -0.000380035 2 1 0.000095799 0.000841656 -0.000704600 3 1 0.000096676 0.000181323 0.001083269 4 6 -0.000036070 0.000001783 0.000000734 5 6 0.000035922 -0.000002809 -0.000001001 6 1 -0.000002847 0.000717399 0.000837448 7 1 -0.000120221 -0.001077727 0.000201420 8 1 -0.000063182 0.000372995 -0.001037235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083269 RMS 0.000551464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.34764 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165538 0.445892 -0.919434 2 1 0 -1.113838 0.696091 0.823094 3 1 0 -1.223619 -0.936094 0.170694 4 6 0 -0.765922 0.045017 0.016267 5 6 0 0.765920 -0.045012 -0.016250 6 1 0 1.197548 0.686105 -0.705507 7 1 0 1.201157 0.141810 0.969432 8 1 0 1.104292 -1.033810 -0.338297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.761158 0.000000 3 H 1.761147 1.761166 0.000000 4 C 1.093587 1.093578 1.093577 0.000000 5 C 2.187981 2.187972 2.187976 1.534830 0.000000 6 H 2.384879 2.771142 3.043239 2.187960 1.093577 7 H 3.043276 2.384919 2.771172 2.187988 1.093572 8 H 2.771167 3.043269 2.384908 2.187986 1.093586 6 7 8 6 H 0.000000 7 H 1.761161 0.000000 8 H 1.761149 1.761141 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8365112 19.7900611 19.7900492 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1021163250 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1003068760 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000003 -0.000003 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8070849705 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005298 -0.001055565 -0.000376543 2 1 0.000097787 0.000848651 -0.000724848 3 1 0.000099092 0.000194795 0.001099502 4 6 -0.000035909 0.000001931 0.000000619 5 6 0.000035691 -0.000002873 -0.000001195 6 1 -0.000003900 0.000721427 0.000858841 7 1 -0.000123571 -0.001097768 0.000194664 8 1 -0.000063891 0.000389401 -0.001051039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099502 RMS 0.000560773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.39762 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165750 0.435898 -0.923498 2 1 0 -1.113028 0.704570 0.816472 3 1 0 -1.222849 -0.934665 0.181366 4 6 0 -0.765716 0.045001 0.016268 5 6 0 0.765713 -0.044999 -0.016247 6 1 0 1.197682 0.693395 -0.697538 7 1 0 1.200138 0.131311 0.971757 8 1 0 1.103809 -1.030511 -0.348580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.761380 0.000000 3 H 1.761371 1.761394 0.000000 4 C 1.093613 1.093610 1.093605 0.000000 5 C 2.187445 2.187451 2.187450 1.534416 0.000000 6 H 2.388132 2.762559 3.046641 2.187434 1.093609 7 H 3.046669 2.388195 2.762587 2.187462 1.093600 8 H 2.762568 3.046673 2.388172 2.187456 1.093613 6 7 8 6 H 0.000000 7 H 1.761389 0.000000 8 H 1.761373 1.761363 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8158930 19.8003644 19.8003584 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1071687299 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1053568091 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000003 -0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8072229722 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004614 -0.001072377 -0.000371258 2 1 0.000099185 0.000851944 -0.000742621 3 1 0.000101306 0.000207915 0.001111202 4 6 -0.000035792 0.000002106 0.000000701 5 6 0.000035567 -0.000002755 -0.000001272 6 1 -0.000004852 0.000722069 0.000877008 7 1 -0.000126338 -0.001113366 0.000186646 8 1 -0.000064461 0.000404465 -0.001060406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113366 RMS 0.000567852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.44761 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.165952 0.425862 -0.927460 2 1 0 -1.112215 0.712978 0.809760 3 1 0 -1.222066 -0.933126 0.192020 4 6 0 -0.765507 0.044985 0.016268 5 6 0 0.765504 -0.044986 -0.016244 6 1 0 1.197806 0.700602 -0.689492 7 1 0 1.199105 0.120789 0.973976 8 1 0 1.103325 -1.027105 -0.358828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.761606 0.000000 3 H 1.761600 1.761627 0.000000 4 C 1.093639 1.093641 1.093635 0.000000 5 C 2.186901 2.186920 2.186916 1.533996 0.000000 6 H 2.391540 2.753926 3.049904 2.186899 1.093641 7 H 3.049922 2.391622 2.753953 2.186927 1.093629 8 H 2.753920 3.049936 2.391592 2.186917 1.093639 6 7 8 6 H 0.000000 7 H 1.761622 0.000000 8 H 1.761601 1.761590 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7948561 19.8108412 19.8108331 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1122990498 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1104846036 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000003 -0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8073624346 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.97D-02 6.23D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.07D-04 6.79D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.39D-06 7.23D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.46D-08 4.50D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.13D-10 3.65D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.89D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.21D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 128 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004025 -0.001085090 -0.000364051 2 1 0.000100066 0.000851444 -0.000757895 3 1 0.000103229 0.000220783 0.001118318 4 6 -0.000035875 0.000002307 0.000000919 5 6 0.000035653 -0.000002492 -0.000001291 6 1 -0.000005761 0.000719211 0.000891982 7 1 -0.000128521 -0.001124427 0.000177266 8 1 -0.000064766 0.000418263 -0.001065250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124427 RMS 0.000572679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.49760 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.166141 0.415769 -0.931277 2 1 0 -1.111396 0.721287 0.802924 3 1 0 -1.221263 -0.931432 0.202648 4 6 0 -0.765298 0.044970 0.016264 5 6 0 0.765295 -0.044974 -0.016240 6 1 0 1.197914 0.707692 -0.681339 7 1 0 1.198050 0.110240 0.976044 8 1 0 1.102839 -1.023551 -0.369024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.761759 0.000000 3 H 1.761754 1.761784 0.000000 4 C 1.093619 1.093628 1.093619 0.000000 5 C 2.186327 2.186356 2.186351 1.533578 0.000000 6 H 2.395088 2.745202 3.052962 2.186333 1.093627 7 H 3.052969 2.395180 2.745231 2.186361 1.093616 8 H 2.745186 3.052992 2.395150 2.186349 1.093621 6 7 8 6 H 0.000000 7 H 1.761779 0.000000 8 H 1.761755 1.761747 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7805987 19.8216451 19.8216391 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1183596115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1165426621 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000003 -0.000000 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8075028263 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012687 -0.001082865 -0.000382229 2 1 0.000092839 0.000865828 -0.000748629 3 1 0.000094056 0.000205077 0.001126084 4 6 -0.000005952 0.000001259 0.000001322 5 6 0.000006420 -0.000000788 0.000000169 6 1 0.000003298 0.000734468 0.000884444 7 1 -0.000120388 -0.001126638 0.000193906 8 1 -0.000057586 0.000403657 -0.001075067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126638 RMS 0.000574520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 40 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.54758 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.166338 0.405669 -0.935076 2 1 0 -1.110591 0.729581 0.796066 3 1 0 -1.220467 -0.929715 0.213274 4 6 0 -0.765083 0.044955 0.016261 5 6 0 0.765080 -0.044961 -0.016235 6 1 0 1.198031 0.714762 -0.673170 7 1 0 1.197005 0.099684 0.978088 8 1 0 1.102363 -1.019975 -0.379210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.762067 0.000000 3 H 1.762069 1.762096 0.000000 4 C 1.093692 1.093702 1.093696 0.000000 5 C 2.185798 2.185839 2.185832 1.533147 0.000000 6 H 2.398828 2.736533 3.056014 2.185812 1.093704 7 H 3.056012 2.398937 2.736562 2.185839 1.093691 8 H 2.736503 3.056041 2.398901 2.185824 1.093692 6 7 8 6 H 0.000000 7 H 1.762094 0.000000 8 H 1.762066 1.762058 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7519893 19.8321163 19.8320970 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1227074692 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1208878495 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000003 0.000000 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8076435236 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003014 -0.001097554 -0.000344716 2 1 0.000100320 0.000839719 -0.000779616 3 1 0.000105986 0.000244459 0.001118852 4 6 -0.000035955 0.000002623 0.000001378 5 6 0.000036127 -0.000001555 -0.000001202 6 1 -0.000007670 0.000703690 0.000911484 7 1 -0.000131235 -0.001132726 0.000155147 8 1 -0.000064558 0.000441344 -0.001061327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132726 RMS 0.000575459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.59757 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.166521 0.395513 -0.938731 2 1 0 -1.109781 0.737774 0.789087 3 1 0 -1.219649 -0.927845 0.223872 4 6 0 -0.764870 0.044941 0.016257 5 6 0 0.764867 -0.044948 -0.016229 6 1 0 1.198131 0.721712 -0.664897 7 1 0 1.195940 0.089105 0.979981 8 1 0 1.101884 -1.016253 -0.389340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.762304 0.000000 3 H 1.762312 1.762335 0.000000 4 C 1.093721 1.093732 1.093728 0.000000 5 C 2.185240 2.185290 2.185283 1.532720 0.000000 6 H 2.402701 2.727781 3.058858 2.185260 1.093735 7 H 3.058850 2.402823 2.727812 2.185289 1.093722 8 H 2.727741 3.058882 2.402782 2.185271 1.093720 6 7 8 6 H 0.000000 7 H 1.762334 0.000000 8 H 1.762305 1.762300 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7300123 19.8428811 19.8428570 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1279565583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1261343035 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8077840068 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002884 -0.001097437 -0.000331833 2 1 0.000099499 0.000828137 -0.000786271 3 1 0.000106592 0.000255971 0.001112026 4 6 -0.000036725 0.000002559 0.000001390 5 6 0.000036845 -0.000001269 -0.000001123 6 1 -0.000008177 0.000690981 0.000916092 7 1 -0.000131523 -0.001129930 0.000142159 8 1 -0.000063627 0.000450987 -0.001052440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129930 RMS 0.000573392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000045845 Current lowest Hessian eigenvalue = 0.0002304872 Pt154 Step number 1 out of a maximum of 40 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.64756 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.166705 0.385317 -0.942281 2 1 0 -1.108976 0.745893 0.782019 3 1 0 -1.218824 -0.925862 0.234450 4 6 0 -0.764657 0.044928 0.016251 5 6 0 0.764655 -0.044935 -0.016223 6 1 0 1.198228 0.728573 -0.656549 7 1 0 1.194869 0.078510 0.981762 8 1 0 1.101411 -1.012425 -0.399428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.762543 0.000000 3 H 1.762555 1.762573 0.000000 4 C 1.093750 1.093759 1.093760 0.000000 5 C 2.184685 2.184741 2.184732 1.532294 0.000000 6 H 2.406735 2.719001 3.061564 2.184708 1.093763 7 H 3.061552 2.406865 2.719035 2.184738 1.093754 8 H 2.718956 3.061586 2.406820 2.184718 1.093750 6 7 8 6 H 0.000000 7 H 1.762572 0.000000 8 H 1.762544 1.762544 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7080133 19.8536506 19.8536238 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1332098052 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1313849007 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8079236954 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002825 -0.001092705 -0.000317484 2 1 0.000098128 0.000813221 -0.000789516 3 1 0.000106744 0.000266399 0.001100572 4 6 -0.000037635 0.000002341 0.000001239 5 6 0.000037720 -0.000001159 -0.000000934 6 1 -0.000008527 0.000675541 0.000916724 7 1 -0.000131228 -0.001122476 0.000128511 8 1 -0.000062378 0.000458838 -0.001039112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122476 RMS 0.000568999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 40 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.69754 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.166889 0.375083 -0.945725 2 1 0 -1.108178 0.753938 0.774863 3 1 0 -1.217991 -0.923767 0.245006 4 6 0 -0.764446 0.044915 0.016243 5 6 0 0.764443 -0.044921 -0.016217 6 1 0 1.198322 0.735345 -0.648128 7 1 0 1.193792 0.067900 0.983431 8 1 0 1.100946 -1.008493 -0.409473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.762782 0.000000 3 H 1.762800 1.762810 0.000000 4 C 1.093780 1.093786 1.093791 0.000000 5 C 2.184132 2.184191 2.184183 1.531870 0.000000 6 H 2.410928 2.710201 3.064133 2.184157 1.093791 7 H 3.064119 2.411061 2.710235 2.184188 1.093785 8 H 2.710152 3.064154 2.411015 2.184168 1.093780 6 7 8 6 H 0.000000 7 H 1.762808 0.000000 8 H 1.762784 1.762789 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6860060 19.8643859 19.8643566 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1384427493 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1366151899 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8080620202 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.97D-02 6.25D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.15D-04 6.73D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.41D-06 7.00D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.50D-08 4.46D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.16D-10 3.59D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 2.95D-13 1.10D-07. 2 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.19D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 128 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002836 -0.001083446 -0.000301578 2 1 0.000096213 0.000794915 -0.000789427 3 1 0.000106431 0.000275827 0.001084458 4 6 -0.000038778 0.000002051 0.000000958 5 6 0.000038796 -0.000001312 -0.000000724 6 1 -0.000008711 0.000657314 0.000913491 7 1 -0.000130308 -0.001110374 0.000114192 8 1 -0.000060807 0.000465025 -0.001021370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110374 RMS 0.000562299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 40 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.74753 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167076 0.364798 -0.949018 2 1 0 -1.107383 0.761876 0.767585 3 1 0 -1.217145 -0.921516 0.255529 4 6 0 -0.764242 0.044902 0.016234 5 6 0 0.764239 -0.044907 -0.016212 6 1 0 1.198412 0.741991 -0.639606 7 1 0 1.192704 0.057269 0.984943 8 1 0 1.100491 -1.004412 -0.419456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.762941 0.000000 3 H 1.762964 1.762968 0.000000 4 C 1.093764 1.093768 1.093776 0.000000 5 C 2.183566 2.183622 2.183613 1.531460 0.000000 6 H 2.415272 2.701346 3.066502 2.183590 1.093771 7 H 3.066486 2.415392 2.701376 2.183618 1.093771 8 H 2.701301 3.066521 2.415349 2.183601 1.093765 6 7 8 6 H 0.000000 7 H 1.762962 0.000000 8 H 1.762946 1.762955 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6713093 19.8751802 19.8751516 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1444788189 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1426486791 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8081984437 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012008 -0.001060387 -0.000312475 2 1 0.000086353 0.000793125 -0.000764842 3 1 0.000094984 0.000256385 0.001070499 4 6 -0.000008637 0.000000143 0.000000881 5 6 0.000008930 -0.000000209 0.000001162 6 1 0.000001239 0.000659274 0.000888208 7 1 -0.000119047 -0.001090631 0.000127180 8 1 -0.000051814 0.000442300 -0.001010613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090631 RMS 0.000552555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 40 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.79752 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167275 0.354503 -0.952290 2 1 0 -1.106610 0.769799 0.760287 3 1 0 -1.216313 -0.919238 0.266050 4 6 0 -0.764032 0.044888 0.016225 5 6 0 0.764029 -0.044893 -0.016205 6 1 0 1.198515 0.748617 -0.631067 7 1 0 1.191633 0.046633 0.986428 8 1 0 1.100053 -1.000309 -0.429429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.763255 0.000000 3 H 1.763284 1.763278 0.000000 4 C 1.093840 1.093838 1.093851 0.000000 5 C 2.183050 2.183106 2.183094 1.531040 0.000000 6 H 2.419808 2.692567 3.068868 2.183074 1.093843 7 H 3.068853 2.419924 2.692593 2.183099 1.093844 8 H 2.692523 3.068887 2.419879 2.183085 1.093840 6 7 8 6 H 0.000000 7 H 1.763269 0.000000 8 H 1.763263 1.763271 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6425692 19.8855309 19.8854948 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1487504210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1469175856 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8083323483 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002688 -0.001051393 -0.000266291 2 1 0.000091059 0.000748879 -0.000778639 3 1 0.000104338 0.000290406 0.001038765 4 6 -0.000041057 0.000001715 0.000000123 5 6 0.000040927 -0.000001972 -0.000000177 6 1 -0.000008988 0.000613297 0.000894922 7 1 -0.000126630 -0.001072344 0.000084759 8 1 -0.000056962 0.000471412 -0.000973463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072344 RMS 0.000542091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 40 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.84751 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167473 0.344160 -0.955409 2 1 0 -1.105843 0.777613 0.752871 3 1 0 -1.215467 -0.916805 0.276533 4 6 0 -0.763831 0.044875 0.016215 5 6 0 0.763827 -0.044879 -0.016197 6 1 0 1.198612 0.755116 -0.622431 7 1 0 1.190552 0.035980 0.987756 8 1 0 1.099623 -0.996060 -0.439337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.763491 0.000000 3 H 1.763524 1.763511 0.000000 4 C 1.093870 1.093865 1.093879 0.000000 5 C 2.182519 2.182573 2.182557 1.530635 0.000000 6 H 2.424483 2.683742 3.071032 2.182542 1.093868 7 H 3.071018 2.424587 2.683760 2.182564 1.093872 8 H 2.683700 3.071051 2.424540 2.182552 1.093870 6 7 8 6 H 0.000000 7 H 1.763498 0.000000 8 H 1.763502 1.763510 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6210059 19.8959190 19.8958795 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1538051866 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1519697463 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8084632395 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003136 -0.001028832 -0.000246691 2 1 0.000087566 0.000720996 -0.000768413 3 1 0.000102212 0.000295999 0.001009351 4 6 -0.000042738 0.000001686 -0.000000250 5 6 0.000042540 -0.000002274 -0.000000027 6 1 -0.000008653 0.000587246 0.000880007 7 1 -0.000123590 -0.001046671 0.000069427 8 1 -0.000054201 0.000471850 -0.000943403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046671 RMS 0.000528692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 40 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.89749 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167682 0.333781 -0.958416 2 1 0 -1.105091 0.785349 0.745370 3 1 0 -1.214623 -0.914259 0.286989 4 6 0 -0.763634 0.044861 0.016203 5 6 0 0.763629 -0.044864 -0.016190 6 1 0 1.198714 0.761521 -0.613726 7 1 0 1.189476 0.025313 0.988968 8 1 0 1.099211 -0.991702 -0.449198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.763723 0.000000 3 H 1.763758 1.763740 0.000000 4 C 1.093898 1.093892 1.093905 0.000000 5 C 2.182000 2.182051 2.182028 1.530240 0.000000 6 H 2.429321 2.674926 3.073064 2.182023 1.093894 7 H 3.073052 2.429410 2.674932 2.182038 1.093898 8 H 2.674886 3.073085 2.429362 2.182030 1.093898 6 7 8 6 H 0.000000 7 H 1.763722 0.000000 8 H 1.763735 1.763743 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5998946 19.9060807 19.9060397 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1587519565 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1569139545 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8085905738 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003550 -0.001001777 -0.000226524 2 1 0.000083733 0.000690354 -0.000754592 3 1 0.000099540 0.000299784 0.000975880 4 6 -0.000044393 0.000001738 -0.000000533 5 6 0.000044224 -0.000002485 0.000000090 6 1 -0.000008331 0.000559085 0.000861013 7 1 -0.000119953 -0.001016609 0.000054279 8 1 -0.000051271 0.000469910 -0.000909613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016609 RMS 0.000513144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 40 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.94748 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167902 0.323368 -0.961311 2 1 0 -1.104357 0.793004 0.737786 3 1 0 -1.213782 -0.911599 0.297417 4 6 0 -0.763444 0.044848 0.016191 5 6 0 0.763438 -0.044849 -0.016183 6 1 0 1.198824 0.767831 -0.604954 7 1 0 1.188405 0.014634 0.990064 8 1 0 1.098818 -0.987237 -0.459011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.763952 0.000000 3 H 1.763986 1.763964 0.000000 4 C 1.093924 1.093919 1.093930 0.000000 5 C 2.181496 2.181541 2.181512 1.529856 0.000000 6 H 2.434323 2.666126 3.074967 2.181518 1.093920 7 H 3.074957 2.434392 2.666115 2.181526 1.093923 8 H 2.666086 3.074990 2.434342 2.181522 1.093925 6 7 8 6 H 0.000000 7 H 1.763943 0.000000 8 H 1.763963 1.763970 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5792493 19.9159770 19.9159378 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1635669499 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1617264404 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8087138285 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.97D-02 6.27D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.23D-04 6.67D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.44D-06 7.14D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.53D-08 4.81D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.17D-10 3.52D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.00D-13 1.17D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.17D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003972 -0.000970324 -0.000205765 2 1 0.000079583 0.000656937 -0.000737347 3 1 0.000096322 0.000301884 0.000938395 4 6 -0.000046109 0.000001924 -0.000000613 5 6 0.000046051 -0.000002607 0.000000085 6 1 -0.000008003 0.000528786 0.000838136 7 1 -0.000115701 -0.000982218 0.000039254 8 1 -0.000048171 0.000465617 -0.000872146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982218 RMS 0.000495493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 40 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 3.99746 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.168136 0.312910 -0.964044 2 1 0 -1.103642 0.800544 0.730086 3 1 0 -1.212939 -0.908780 0.307804 4 6 0 -0.763266 0.044835 0.016178 5 6 0 0.763258 -0.044833 -0.016176 6 1 0 1.198940 0.774005 -0.596090 7 1 0 1.187338 0.003938 0.990996 8 1 0 1.098447 -0.982620 -0.468754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764093 0.000000 3 H 1.764123 1.764102 0.000000 4 C 1.093901 1.093900 1.093907 0.000000 5 C 2.180990 2.181028 2.180991 1.529497 0.000000 6 H 2.439477 2.657316 3.076679 2.181012 1.093899 7 H 3.076671 2.439517 2.657279 2.181008 1.093900 8 H 2.657275 3.076701 2.439468 2.181008 1.093902 6 7 8 6 H 0.000000 7 H 1.764081 0.000000 8 H 1.764099 1.764106 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5666718 19.9256521 19.9256211 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1690667735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1672238974 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000001 0.000002 -0.000003 Rot= 1.000000 0.000002 0.000003 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8088325174 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013559 -0.000926523 -0.000213954 2 1 0.000067938 0.000642521 -0.000695966 3 1 0.000082221 0.000274721 0.000905204 4 6 -0.000015474 -0.000000288 -0.000000061 5 6 0.000015448 0.000000024 0.000000992 6 1 0.000002224 0.000520580 0.000794773 7 1 -0.000101074 -0.000941658 0.000053538 8 1 -0.000037724 0.000430622 -0.000844526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941658 RMS 0.000474820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 40 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 4.04745 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.168391 0.302443 -0.966754 2 1 0 -1.102952 0.808067 0.722368 3 1 0 -1.212119 -0.905933 0.318188 4 6 0 -0.763085 0.044821 0.016167 5 6 0 0.763076 -0.044816 -0.016168 6 1 0 1.199075 0.780161 -0.587212 7 1 0 1.186296 -0.006761 0.991900 8 1 0 1.098099 -0.977982 -0.478489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764390 0.000000 3 H 1.764415 1.764392 0.000000 4 C 1.093972 1.093972 1.093976 0.000000 5 C 2.180543 2.180575 2.180531 1.529133 0.000000 6 H 2.444823 2.648604 3.078395 2.180564 1.093971 7 H 3.078390 2.444841 2.648547 2.180551 1.093968 8 H 2.648559 3.078417 2.444789 2.180554 1.093974 6 7 8 6 H 0.000000 7 H 1.764371 0.000000 8 H 1.764392 1.764396 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5399893 19.9347338 19.9347112 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1726937585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1708484538 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 0.000003 0.000003 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8089460713 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004294 -0.000894306 -0.000163303 2 1 0.000070837 0.000582746 -0.000692344 3 1 0.000088624 0.000300370 0.000851822 4 6 -0.000049341 0.000002563 -0.000000152 5 6 0.000049268 -0.000002486 -0.000000709 6 1 -0.000007698 0.000462827 0.000780722 7 1 -0.000105487 -0.000900575 0.000010879 8 1 -0.000041908 0.000448862 -0.000786914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900575 RMS 0.000454034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 40 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 4.09744 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.168656 0.291935 -0.969301 2 1 0 -1.102280 0.815474 0.714537 3 1 0 -1.211301 -0.902929 0.328527 4 6 0 -0.762916 0.044808 0.016156 5 6 0 0.762907 -0.044799 -0.016162 6 1 0 1.199213 0.786179 -0.578245 7 1 0 1.185261 -0.017473 0.992641 8 1 0 1.097771 -0.973194 -0.488152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764599 0.000000 3 H 1.764618 1.764596 0.000000 4 C 1.093994 1.093998 1.093997 0.000000 5 C 2.180091 2.180117 2.180067 1.528793 0.000000 6 H 2.450307 2.639889 3.079919 2.180113 1.093995 7 H 3.079915 2.450303 2.639809 2.180091 1.093990 8 H 2.639838 3.079938 2.450247 2.180094 1.093996 6 7 8 6 H 0.000000 7 H 1.764577 0.000000 8 H 1.764597 1.764598 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5212887 19.9435954 19.9435821 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1770019305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1751543561 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 0.000003 0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8090540549 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004860 -0.000850000 -0.000141583 2 1 0.000065785 0.000542177 -0.000664816 3 1 0.000083826 0.000297108 0.000802944 4 6 -0.000051450 0.000002960 0.000000302 5 6 0.000051441 -0.000002449 -0.000000972 6 1 -0.000007124 0.000427079 0.000746438 7 1 -0.000099389 -0.000853704 -0.000002988 8 1 -0.000038229 0.000436829 -0.000739325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853704 RMS 0.000430376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 40 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 4.14742 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.168943 0.281398 -0.971729 2 1 0 -1.101634 0.822795 0.706624 3 1 0 -1.210497 -0.899808 0.338834 4 6 0 -0.762756 0.044796 0.016146 5 6 0 0.762747 -0.044782 -0.016157 6 1 0 1.199368 0.792096 -0.569216 7 1 0 1.184246 -0.028194 0.993260 8 1 0 1.097469 -0.968301 -0.497762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764797 0.000000 3 H 1.764809 1.764790 0.000000 4 C 1.094013 1.094021 1.094018 0.000000 5 C 2.179664 2.179683 2.179628 1.528472 0.000000 6 H 2.455957 2.631220 3.081321 2.179687 1.094018 7 H 3.081318 2.455929 2.631117 2.179655 1.094010 8 H 2.631162 3.081335 2.455869 2.179657 1.094016 6 7 8 6 H 0.000000 7 H 1.764776 0.000000 8 H 1.764790 1.764788 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.5035765 19.9519924 19.9519845 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1810852694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1792355340 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 0.000004 0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8091559881 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005139 -0.000801543 -0.000120146 2 1 0.000060750 0.000499841 -0.000633702 3 1 0.000078782 0.000291684 0.000750742 4 6 -0.000053432 0.000003278 0.000000795 5 6 0.000053476 -0.000002377 -0.000001242 6 1 -0.000006773 0.000390102 0.000708392 7 1 -0.000092989 -0.000802922 -0.000015970 8 1 -0.000034675 0.000421937 -0.000688868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802922 RMS 0.000404870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 40 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 4.19741 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169252 0.270835 -0.974036 2 1 0 -1.101015 0.830031 0.698630 3 1 0 -1.209710 -0.896570 0.349108 4 6 0 -0.762606 0.044785 0.016139 5 6 0 0.762597 -0.044765 -0.016153 6 1 0 1.199538 0.797909 -0.560124 7 1 0 1.183252 -0.038924 0.993756 8 1 0 1.097195 -0.963302 -0.507320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.764983 0.000000 3 H 1.764988 1.764974 0.000000 4 C 1.094031 1.094042 1.094038 0.000000 5 C 2.179261 2.179273 2.179216 1.528171 0.000000 6 H 2.461767 2.622601 3.082603 2.179286 1.094039 7 H 3.082601 2.461718 2.622478 2.179244 1.094030 8 H 2.622537 3.082610 2.461652 2.179245 1.094034 6 7 8 6 H 0.000000 7 H 1.764964 0.000000 8 H 1.764972 1.764968 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4868696 19.9599004 19.9598893 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1849280818 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1830763050 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 0.000004 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8092514267 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.96D-02 6.29D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.30D-04 6.62D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.47D-06 7.38D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.56D-08 5.65D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.18D-10 4.22D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.03D-13 1.24D-07. 3 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.16D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 129 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005207 -0.000749187 -0.000099048 2 1 0.000055682 0.000455897 -0.000599101 3 1 0.000073468 0.000284148 0.000695413 4 6 -0.000055380 0.000003579 0.000001275 5 6 0.000055509 -0.000002377 -0.000001380 6 1 -0.000006572 0.000352039 0.000666736 7 1 -0.000086327 -0.000748451 -0.000028127 8 1 -0.000031173 0.000404353 -0.000635768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749187 RMS 0.000377630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 40 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 4.24739 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169585 0.260239 -0.976171 2 1 0 -1.100429 0.837143 0.690521 3 1 0 -1.208941 -0.893167 0.359333 4 6 0 -0.762472 0.044776 0.016134 5 6 0 0.762464 -0.044749 -0.016151 6 1 0 1.199727 0.803575 -0.550944 7 1 0 1.182282 -0.049665 0.994079 8 1 0 1.096955 -0.958153 -0.516801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765068 0.000000 3 H 1.765069 1.765060 0.000000 4 C 1.094000 1.094010 1.094010 0.000000 5 C 2.178869 2.178874 2.178815 1.527903 0.000000 6 H 2.467726 2.614016 3.083702 2.178894 1.094010 7 H 3.083700 2.467660 2.613876 2.178845 1.094000 8 H 2.613944 3.083701 2.467587 2.178843 1.094002 6 7 8 6 H 0.000000 7 H 1.765056 0.000000 8 H 1.765054 1.765047 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4792251 19.9673250 19.9673003 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1893582327 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1875046298 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000004 -0.000001 Rot= 1.000000 0.000004 -0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8093399812 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014110 -0.000686839 -0.000108606 2 1 0.000043534 0.000434992 -0.000539834 3 1 0.000057867 0.000246502 0.000647199 4 6 -0.000024120 0.000000470 0.000000395 5 6 0.000023891 0.000000198 -0.000000607 6 1 0.000003516 0.000339184 0.000605595 7 1 -0.000069833 -0.000690102 -0.000008347 8 1 -0.000020746 0.000355596 -0.000595795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690102 RMS 0.000347326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 40 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 4.29738 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169946 0.249640 -0.978283 2 1 0 -1.099864 0.844244 0.682400 3 1 0 -1.208200 -0.889738 0.369555 4 6 0 -0.762339 0.044767 0.016131 5 6 0 0.762330 -0.044735 -0.016150 6 1 0 1.199937 0.809221 -0.541752 7 1 0 1.181341 -0.060408 0.994377 8 1 0 1.096740 -0.952990 -0.526278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765314 0.000000 3 H 1.765308 1.765305 0.000000 4 C 1.094064 1.094076 1.094075 0.000000 5 C 2.178542 2.178537 2.178483 1.527635 0.000000 6 H 2.473871 2.605545 3.084812 2.178566 1.094074 7 H 3.084813 2.473787 2.605398 2.178513 1.094067 8 H 2.605474 3.084805 2.473715 2.178509 1.094069 6 7 8 6 H 0.000000 7 H 1.765303 0.000000 8 H 1.765298 1.765291 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4569334 19.9740156 19.9739985 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1917816916 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1899262432 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000004 -0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8094211869 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004254 -0.000633712 -0.000058599 2 1 0.000045908 0.000364248 -0.000519414 3 1 0.000062652 0.000262441 0.000576319 4 6 -0.000058658 0.000003948 0.000001925 5 6 0.000058585 -0.000002548 -0.000001728 6 1 -0.000006876 0.000274189 0.000572858 7 1 -0.000072571 -0.000629337 -0.000048545 8 1 -0.000024786 0.000360772 -0.000522816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633712 RMS 0.000318372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 40 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 4.34737 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170330 0.239014 -0.980223 2 1 0 -1.099330 0.851218 0.674171 3 1 0 -1.207478 -0.886145 0.379723 4 6 0 -0.762222 0.044760 0.016132 5 6 0 0.762213 -0.044725 -0.016152 6 1 0 1.200163 0.814717 -0.532476 7 1 0 1.180425 -0.071158 0.994501 8 1 0 1.096558 -0.947682 -0.535676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765461 0.000000 3 H 1.765450 1.765453 0.000000 4 C 1.094079 1.094089 1.094092 0.000000 5 C 2.178225 2.178211 2.178162 1.527400 0.000000 6 H 2.480151 2.597114 3.085738 2.178247 1.094089 7 H 3.085740 2.480055 2.596968 2.178192 1.094084 8 H 2.597047 3.085725 2.479985 2.178186 1.094086 6 7 8 6 H 0.000000 7 H 1.765453 0.000000 8 H 1.765444 1.765438 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4435569 19.9802275 19.9802119 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1947875065 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1929304425 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000004 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8094947356 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003716 -0.000571081 -0.000039251 2 1 0.000040646 0.000316950 -0.000474783 3 1 0.000056828 0.000248396 0.000512960 4 6 -0.000060484 0.000003958 0.000002178 5 6 0.000060540 -0.000002924 -0.000001805 6 1 -0.000006907 0.000234456 0.000521165 7 1 -0.000065265 -0.000565279 -0.000057373 8 1 -0.000021641 0.000335524 -0.000463091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571081 RMS 0.000286636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 40 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 4.39735 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170745 0.228373 -0.982036 2 1 0 -1.098830 0.858102 0.665868 3 1 0 -1.206785 -0.882432 0.389852 4 6 0 -0.762117 0.044756 0.016137 5 6 0 0.762109 -0.044717 -0.016156 6 1 0 1.200413 0.820103 -0.523140 7 1 0 1.179543 -0.081915 0.994498 8 1 0 1.096412 -0.942271 -0.545022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765593 0.000000 3 H 1.765578 1.765587 0.000000 4 C 1.094094 1.094101 1.094108 0.000000 5 C 2.177942 2.177919 2.177878 1.527192 0.000000 6 H 2.486588 2.588765 3.086549 2.177960 1.094102 7 H 3.086555 2.486486 2.588626 2.177907 1.094100 8 H 2.588704 3.086532 2.486420 2.177900 1.094102 6 7 8 6 H 0.000000 7 H 1.765587 0.000000 8 H 1.765576 1.765571 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4315249 19.9857581 19.9857479 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1974537689 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1955952568 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000003 -0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8095602777 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002651 -0.000505493 -0.000020891 2 1 0.000035733 0.000269012 -0.000427049 3 1 0.000051250 0.000232055 0.000447511 4 6 -0.000062028 0.000003793 0.000002336 5 6 0.000062209 -0.000003342 -0.000001972 6 1 -0.000007334 0.000194732 0.000466390 7 1 -0.000058153 -0.000498520 -0.000064707 8 1 -0.000019025 0.000307763 -0.000401619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505493 RMS 0.000253676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 40 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 4.44733 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.171192 0.217721 -0.983722 2 1 0 -1.098364 0.864895 0.657493 3 1 0 -1.206119 -0.878601 0.399941 4 6 0 -0.762025 0.044754 0.016146 5 6 0 0.762018 -0.044713 -0.016163 6 1 0 1.200687 0.825380 -0.513746 7 1 0 1.178696 -0.092678 0.994365 8 1 0 1.096299 -0.936757 -0.554314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765709 0.000000 3 H 1.765691 1.765707 0.000000 4 C 1.094107 1.094112 1.094122 0.000000 5 C 2.177693 2.177663 2.177631 1.527009 0.000000 6 H 2.493179 2.580503 3.087247 2.177706 1.094113 7 H 3.087256 2.493076 2.580379 2.177659 1.094114 8 H 2.580451 3.087227 2.493013 2.177650 1.094118 6 7 8 6 H 0.000000 7 H 1.765704 0.000000 8 H 1.765693 1.765691 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4208431 19.9906058 19.9905970 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1997781071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.1979183217 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 -0.000007 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8096175081 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.96D-02 6.30D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 6.58D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.49D-06 7.51D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.58D-08 5.72D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.19D-10 3.42D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.05D-13 1.30D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.18D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001176 -0.000437260 -0.000003514 2 1 0.000031095 0.000220587 -0.000376523 3 1 0.000045841 0.000213540 0.000380243 4 6 -0.000063514 0.000003527 0.000002422 5 6 0.000063794 -0.000003834 -0.000002138 6 1 -0.000008038 0.000155142 0.000408755 7 1 -0.000051191 -0.000429325 -0.000070578 8 1 -0.000016812 0.000277624 -0.000338667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437260 RMS 0.000219680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 40 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 4.49731 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.171673 0.207053 -0.985226 2 1 0 -1.097948 0.871552 0.649016 3 1 0 -1.205489 -0.874599 0.409970 4 6 0 -0.761954 0.044755 0.016163 5 6 0 0.761947 -0.044714 -0.016172 6 1 0 1.200989 0.830499 -0.504268 7 1 0 1.177899 -0.103451 0.994043 8 1 0 1.096228 -0.931096 -0.563525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765713 0.000000 3 H 1.765697 1.765716 0.000000 4 C 1.094071 1.094070 1.094083 0.000000 5 C 2.177462 2.177436 2.177409 1.526867 0.000000 6 H 2.499907 2.572326 3.087770 2.177473 1.094072 7 H 3.087784 2.499831 2.572227 2.177440 1.094076 8 H 2.572274 3.087751 2.499757 2.177421 1.094080 6 7 8 6 H 0.000000 7 H 1.765710 0.000000 8 H 1.765701 1.765697 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4202616 19.9947288 19.9947167 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2026111018 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2007503266 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 -0.000000 0.000004 Rot= 1.000000 -0.000001 -0.000009 0.000003 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8096661875 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008275 -0.000362027 -0.000018565 2 1 0.000020576 0.000198772 -0.000302496 3 1 0.000030744 0.000163202 0.000323801 4 6 -0.000031249 0.000000635 0.000000192 5 6 0.000031078 -0.000001728 -0.000002143 6 1 0.000000899 0.000143934 0.000333131 7 1 -0.000035471 -0.000359314 -0.000041543 8 1 -0.000008303 0.000216525 -0.000292377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362027 RMS 0.000181832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 40 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 4.54729 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.172193 0.196393 -0.986703 2 1 0 -1.097534 0.878203 0.640542 3 1 0 -1.204878 -0.870577 0.419998 4 6 0 -0.761883 0.044756 0.016181 5 6 0 0.761876 -0.044720 -0.016192 6 1 0 1.201315 0.835602 -0.494781 7 1 0 1.177117 -0.114233 0.993700 8 1 0 1.096179 -0.925424 -0.572745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765890 0.000000 3 H 1.765872 1.765898 0.000000 4 C 1.094132 1.094131 1.094143 0.000000 5 C 2.177304 2.177267 2.177252 1.526727 0.000000 6 H 2.506813 2.564270 3.088306 2.177306 1.094130 7 H 3.088324 2.506728 2.564195 2.177279 1.094139 8 H 2.564244 3.088286 2.506673 2.177263 1.094143 6 7 8 6 H 0.000000 7 H 1.765885 0.000000 8 H 1.765883 1.765880 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.4039664 19.9981312 19.9980930 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2033512117 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2014894412 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000004 -0.000013 0.000006 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097060009 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003127 -0.000294259 0.000027447 2 1 0.000023051 0.000123389 -0.000267688 3 1 0.000035856 0.000169904 0.000241555 4 6 -0.000065838 0.000003003 0.000002434 5 6 0.000066107 -0.000005209 -0.000002174 6 1 -0.000010339 0.000077570 0.000285606 7 1 -0.000038184 -0.000284719 -0.000077311 8 1 -0.000013780 0.000210320 -0.000209869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294259 RMS 0.000149539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 40 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 4.59727 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.172753 0.185735 -0.987990 2 1 0 -1.097164 0.884714 0.631983 3 1 0 -1.204302 -0.866386 0.429961 4 6 0 -0.761831 0.044763 0.016210 5 6 0 0.761826 -0.044733 -0.016219 6 1 0 1.201670 0.840541 -0.485221 7 1 0 1.176388 -0.125025 0.993162 8 1 0 1.096166 -0.919608 -0.581886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.765955 0.000000 3 H 1.765938 1.765968 0.000000 4 C 1.094142 1.094140 1.094150 0.000000 5 C 2.177165 2.177127 2.177120 1.526628 0.000000 6 H 2.513848 2.556312 3.088666 2.177161 1.094137 7 H 3.088689 2.513774 2.556267 2.177144 1.094147 8 H 2.556305 3.088648 2.513727 2.177127 1.094152 6 7 8 6 H 0.000000 7 H 1.765948 0.000000 8 H 1.765955 1.765948 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.3978167 20.0008011 20.0007411 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2046037016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2027412303 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000001 -0.000004 0.000001 Rot= 1.000000 -0.000009 -0.000018 0.000009 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097368196 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005916 -0.000220229 0.000040912 2 1 0.000019495 0.000074951 -0.000210065 3 1 0.000030949 0.000144714 0.000170965 4 6 -0.000066920 0.000003171 0.000002331 5 6 0.000067231 -0.000005560 -0.000002192 6 1 -0.000011950 0.000039575 0.000220852 7 1 -0.000031871 -0.000210102 -0.000078080 8 1 -0.000012849 0.000173481 -0.000144724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220852 RMS 0.000114284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 40 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 4.64724 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.173362 0.175095 -0.989127 2 1 0 -1.096818 0.891126 0.623388 3 1 0 -1.203758 -0.862074 0.439881 4 6 0 -0.761793 0.044777 0.016255 5 6 0 0.761790 -0.044757 -0.016261 6 1 0 1.202055 0.845362 -0.475614 7 1 0 1.175712 -0.135840 0.992473 8 1 0 1.096175 -0.913690 -0.590996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.766002 0.000000 3 H 1.765986 1.766019 0.000000 4 C 1.094150 1.094148 1.094153 0.000000 5 C 2.177066 2.177028 2.177028 1.526558 0.000000 6 H 2.521024 2.548473 3.088917 2.177056 1.094143 7 H 3.088943 2.520967 2.548461 2.177051 1.094154 8 H 2.548483 3.088901 2.520926 2.177030 1.094157 6 7 8 6 H 0.000000 7 H 1.765992 0.000000 8 H 1.766009 1.765998 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.3933345 20.0026918 20.0026114 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2054796652 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2036166969 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000001 -0.000005 0.000002 Rot= 1.000000 -0.000018 -0.000028 0.000014 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097584788 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009223 -0.000145017 0.000052903 2 1 0.000016524 0.000027067 -0.000150601 3 1 0.000026372 0.000117367 0.000100047 4 6 -0.000067750 0.000003575 0.000002069 5 6 0.000067955 -0.000005625 -0.000002186 6 1 -0.000013986 0.000002597 0.000154317 7 1 -0.000025972 -0.000134435 -0.000076921 8 1 -0.000012366 0.000134471 -0.000079627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154317 RMS 0.000080259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 40 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04996 NET REACTION COORDINATE UP TO THIS POINT = 4.69720 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.174048 0.164524 -0.990077 2 1 0 -1.096465 0.897439 0.614818 3 1 0 -1.203245 -0.857636 0.449767 4 6 0 -0.761768 0.044811 0.016339 5 6 0 0.761766 -0.044801 -0.016342 6 1 0 1.202472 0.850056 -0.465976 7 1 0 1.175113 -0.146718 0.991595 8 1 0 1.096175 -0.907675 -0.600125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.766032 0.000000 3 H 1.766017 1.766050 0.000000 4 C 1.094156 1.094154 1.094154 0.000000 5 C 2.177006 2.176971 2.176977 1.526517 0.000000 6 H 2.528336 2.540762 3.089058 2.176991 1.094149 7 H 3.089087 2.528298 2.540782 2.176998 1.094157 8 H 2.540785 3.089044 2.528263 2.176973 1.094159 6 7 8 6 H 0.000000 7 H 1.766019 0.000000 8 H 1.766045 1.766030 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.3905303 20.0038002 20.0037043 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2059798312 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 42.2041165724 Hartrees. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.10D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "/var/tmp/pbs.3883256.cx1b/chk.chk" B after Tr= 0.000001 -0.000006 0.000002 Rot= 1.000000 -0.000040 -0.000052 0.000027 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17491686. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -79.8097708752 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17442959. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 2.96D-02 6.30D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 5.37D-04 6.57D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.50D-06 7.43D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 2.61D-08 4.52D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.20D-10 3.41D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.08D-13 1.34D-07. 4 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.21D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 130 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013022 -0.000068993 0.000063345 2 1 0.000014133 -0.000020012 -0.000089744 3 1 0.000022096 0.000088075 0.000029214 4 6 -0.000068421 0.000004128 0.000001765 5 6 0.000068330 -0.000005306 -0.000002113 6 1 -0.000016429 -0.000033170 0.000086328 7 1 -0.000020426 -0.000058147 -0.000073848 8 1 -0.000012305 0.000093425 -0.000014946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093425 RMS 0.000051347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 40 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04994 NET REACTION COORDINATE UP TO THIS POINT = 4.74713 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -79.610864 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.19891 -4.74713 2 -0.19889 -4.69720 3 -0.19887 -4.64724 4 -0.19884 -4.59727 5 -0.19880 -4.54729 6 -0.19875 -4.49731 7 -0.19870 -4.44733 8 -0.19863 -4.39735 9 -0.19856 -4.34737 10 -0.19848 -4.29738 11 -0.19839 -4.24739 12 -0.19829 -4.19741 13 -0.19819 -4.14742 14 -0.19808 -4.09744 15 -0.19797 -4.04745 16 -0.19785 -3.99746 17 -0.19773 -3.94748 18 -0.19760 -3.89749 19 -0.19747 -3.84751 20 -0.19733 -3.79752 21 -0.19720 -3.74753 22 -0.19706 -3.69754 23 -0.19692 -3.64756 24 -0.19678 -3.59757 25 -0.19664 -3.54758 26 -0.19650 -3.49760 27 -0.19636 -3.44761 28 -0.19622 -3.39762 29 -0.19609 -3.34764 30 -0.19595 -3.29765 31 -0.19582 -3.24766 32 -0.19569 -3.19768 33 -0.19557 -3.14769 34 -0.19545 -3.09771 35 -0.19534 -3.04772 36 -0.19523 -2.99776 37 -0.19513 -2.94792 38 -0.19500 -2.89899 39 -0.19475 -2.84928 40 -0.19429 -2.79934 41 -0.19361 -2.74936 42 -0.19270 -2.69938 43 -0.19154 -2.64939 44 -0.19013 -2.59940 45 -0.18848 -2.54941 46 -0.18657 -2.49942 47 -0.18441 -2.44944 48 -0.18200 -2.39945 49 -0.17933 -2.34946 50 -0.17641 -2.29947 51 -0.17323 -2.24948 52 -0.16981 -2.19949 53 -0.16614 -2.14950 54 -0.16223 -2.09951 55 -0.15809 -2.04952 56 -0.15372 -1.99953 57 -0.14913 -1.94954 58 -0.14433 -1.89955 59 -0.13934 -1.84956 60 -0.13416 -1.79958 61 -0.12883 -1.74959 62 -0.12336 -1.69960 63 -0.11776 -1.64961 64 -0.11208 -1.59962 65 -0.10633 -1.54963 66 -0.10054 -1.49964 67 -0.09475 -1.44965 68 -0.08898 -1.39966 69 -0.08327 -1.34967 70 -0.07763 -1.29968 71 -0.07211 -1.24969 72 -0.06671 -1.19970 73 -0.06146 -1.14971 74 -0.05638 -1.09973 75 -0.05148 -1.04974 76 -0.04678 -0.99975 77 -0.04227 -0.94976 78 -0.03797 -0.89977 79 -0.03389 -0.84978 80 -0.03002 -0.79979 81 -0.02638 -0.74980 82 -0.02298 -0.69982 83 -0.01980 -0.64983 84 -0.01686 -0.59984 85 -0.01416 -0.54985 86 -0.01170 -0.49986 87 -0.00947 -0.44988 88 -0.00748 -0.39989 89 -0.00573 -0.34990 90 -0.00421 -0.29991 91 -0.00292 -0.24992 92 -0.00187 -0.19994 93 -0.00105 -0.14995 94 -0.00047 -0.09997 95 -0.00012 -0.05000 96 0.00000 0.00000 97 -0.00012 0.05000 98 -0.00047 0.09997 99 -0.00105 0.14995 100 -0.00187 0.19994 101 -0.00292 0.24992 102 -0.00420 0.29991 103 -0.00573 0.34990 104 -0.00749 0.39989 105 -0.00949 0.44988 106 -0.01173 0.49986 107 -0.01422 0.54985 108 -0.01695 0.59984 109 -0.01992 0.64983 110 -0.02312 0.69982 111 -0.02656 0.74980 112 -0.03023 0.79979 113 -0.03411 0.84978 114 -0.03820 0.89977 115 -0.04250 0.94976 116 -0.04700 0.99975 117 -0.05167 1.04974 118 -0.05651 1.09973 119 -0.06151 1.14972 120 -0.06664 1.19970 121 -0.07187 1.24969 122 -0.07719 1.29968 123 -0.08257 1.34967 124 -0.08797 1.39966 125 -0.09337 1.44965 126 -0.09875 1.49964 127 -0.10408 1.54963 128 -0.10933 1.59962 129 -0.11449 1.64961 130 -0.11954 1.69959 131 -0.12446 1.74958 132 -0.12924 1.79957 133 -0.13387 1.84956 134 -0.13833 1.89955 135 -0.14262 1.94954 136 -0.14673 1.99952 137 -0.15066 2.04951 138 -0.15440 2.09950 139 -0.15795 2.14949 140 -0.16132 2.19948 141 -0.16450 2.24946 142 -0.16750 2.29945 143 -0.17031 2.34944 144 -0.17295 2.39943 145 -0.17542 2.44941 146 -0.17772 2.49940 147 -0.17986 2.54939 148 -0.18185 2.59937 149 -0.18369 2.64936 150 -0.18540 2.69934 151 -0.18697 2.74933 152 -0.18842 2.79932 153 -0.18975 2.84930 154 -0.19096 2.89929 155 -0.19207 2.94927 156 -0.19308 2.99926 157 -0.19398 3.04925 158 -0.19480 3.09924 159 -0.19552 3.14922 160 -0.19615 3.19921 161 -0.19670 3.24920 162 -0.19716 3.29919 163 -0.19755 3.34917 164 -0.19786 3.39915 165 -0.19809 3.44911 166 -0.19826 3.49901 167 -0.19839 3.54881 168 -0.19848 3.59863 169 -0.19857 3.64856 170 -0.19864 3.69853 171 -0.19870 3.74851 172 -0.19876 3.79849 173 -0.19881 3.84848 174 -0.19885 3.89845 175 -0.19887 3.94842 176 -0.19890 3.99837 177 -0.19891 4.04831 -------------------------------------------------------------------------- Total number of points: 176 Total number of gradient calculations: 177 Total number of Hessian calculations: 36 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.174048 0.164524 -0.990077 2 1 0 -1.096465 0.897439 0.614818 3 1 0 -1.203245 -0.857636 0.449767 4 6 0 -0.761768 0.044811 0.016339 5 6 0 0.761766 -0.044801 -0.016342 6 1 0 1.202472 0.850056 -0.465976 7 1 0 1.175113 -0.146718 0.991595 8 1 0 1.096175 -0.907675 -0.600125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.766032 0.000000 3 H 1.766017 1.766050 0.000000 4 C 1.094156 1.094154 1.094154 0.000000 5 C 2.177006 2.176971 2.176977 1.526517 0.000000 6 H 2.528336 2.540762 3.089058 2.176991 1.094149 7 H 3.089087 2.528298 2.540782 2.176998 1.094157 8 H 2.540785 3.089044 2.528263 2.176973 1.094159 6 7 8 6 H 0.000000 7 H 1.766019 0.000000 8 H 1.766045 1.766030 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.3905303 20.0038002 20.0037043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.28201 -10.28179 -0.84745 -0.70595 -0.51643 Alpha occ. eigenvalues -- -0.51642 -0.44558 -0.41960 -0.41959 Alpha virt. eigenvalues -- 0.18914 0.24258 0.24671 0.24671 0.27413 Alpha virt. eigenvalues -- 0.27413 0.32257 0.59420 0.62761 0.62762 Alpha virt. eigenvalues -- 0.70701 0.70702 0.76343 0.96434 0.96434 Alpha virt. eigenvalues -- 0.98069 0.99387 0.99388 1.05391 1.15259 Alpha virt. eigenvalues -- 1.40981 1.40981 1.53111 1.76771 1.76772 Alpha virt. eigenvalues -- 1.95680 2.14862 2.14915 2.15956 2.15957 Alpha virt. eigenvalues -- 2.17926 2.17927 2.36047 2.36048 2.43190 Alpha virt. eigenvalues -- 2.57440 2.57441 2.78275 2.86416 2.89410 Alpha virt. eigenvalues -- 2.89411 3.00208 3.00211 3.24894 3.33882 Alpha virt. eigenvalues -- 3.49340 3.49341 3.62191 3.62191 4.42059 Alpha virt. eigenvalues -- 4.67795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.578982 -0.030364 -0.030366 0.395801 -0.034846 -0.003919 2 H -0.030364 0.578979 -0.030362 0.395801 -0.034850 -0.003577 3 H -0.030366 -0.030362 0.578979 0.395801 -0.034848 0.004362 4 C 0.395801 0.395801 0.395801 4.935694 0.353238 -0.034847 5 C -0.034846 -0.034850 -0.034848 0.353238 4.935697 0.395802 6 H -0.003919 -0.003577 0.004362 -0.034847 0.395802 0.578975 7 H 0.004362 -0.003919 -0.003578 -0.034846 0.395801 -0.030366 8 H -0.003578 0.004362 -0.003919 -0.034850 0.395800 -0.030362 7 8 1 H 0.004362 -0.003578 2 H -0.003919 0.004362 3 H -0.003578 -0.003919 4 C -0.034846 -0.034850 5 C 0.395801 0.395800 6 H -0.030366 -0.030362 7 H 0.578983 -0.030365 8 H -0.030365 0.578982 Mulliken charges: 1 1 H 0.123929 2 H 0.123931 3 H 0.123932 4 C -0.371791 5 C -0.371793 6 H 0.123933 7 H 0.123929 8 H 0.123930 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.000001 5 C -0.000001 APT charges: 1 1 H 0.350905 2 H 0.350895 3 H 0.350899 4 C -1.052699 5 C -1.052701 6 H 0.350904 7 H 0.350903 8 H 0.350894 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C -0.000000 5 C 0.000000 Electronic spatial extent (au): = 109.0625 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1093 YY= -14.6269 ZZ= -14.6256 XY= 0.0285 XZ= 0.0105 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3220 YY= 0.1604 ZZ= 0.1617 XY= 0.0285 XZ= 0.0105 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0277 ZZZ= 0.0073 XYY= -0.0018 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0018 YZZ= 0.0276 YYZ= -0.0072 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5472 YYYY= -28.6961 ZZZZ= -28.5602 XXXY= 2.0614 XXXZ= 0.7398 YYYX= 1.9975 YYYZ= 0.1912 ZZZX= 1.9304 ZZZY= -0.0913 XXYY= -18.8678 XXZZ= -18.7864 YYZZ= -9.4122 XXYZ= -0.1915 YYXZ= -1.1156 ZZXY= 0.2043 N-N= 4.220411657239D+01 E-N=-2.682455337489D+02 KE= 7.898243525095D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.285 0.049 23.110 0.018 -0.001 23.112 This type of calculation cannot be archived. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 2 hours 56 minutes 49.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 48.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 16 at Mon Mar 20 14:17:08 2017.