Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049093/Gau-1101451.inp" -scrdir="/home/rzepa/ax3-run/10049093/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 1101452. 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 4-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.525894.ax4-login/rwf ---------------------------------------------------------------------- # opt=calcall freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-xylene) pop =always integral=(acc2e=14,grid=ultrafine) scf=conver=10 ---------------------------------------------------------------------- 1/10=4,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2101,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=10,38=5,53=170,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,87=14/1; 7/10=1,25=1,87=14/1,2,3,16; 1/10=4,18=20,19=15,26=6/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1,87=14/16; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2105,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,53=170,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,87=14/1; 7/10=1,25=1,87=14/1,2,3,16; 1/10=4,18=20,19=15,26=6/3(-9); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1,87=14/1; 7/8=1,9=1,25=1,44=-1,87=14/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18701 -1.51924 0.08994 O -2.37606 0.76056 -1.62289 H -1.62694 1.3037 -1.2908 H -1.94517 0.05799 -2.11229 C -2.5914 -2.04122 -0.04156 H -2.59955 -2.8345 -0.78561 H -2.95751 -2.42971 0.91169 H -3.24567 -1.22718 -0.36077 C 2.59576 -0.35431 0.07875 N -0.95172 -0.57724 1.0112 H -0.01078 -0.18894 0.99723 C -1.98124 0.15257 1.72565 H -1.49952 0.7802 2.47471 H -2.5587 0.78343 1.04349 H -2.65967 -0.5265 2.24561 O -0.28063 -1.96462 -0.63134 H 1.25825 -1.58997 -0.54227 C 4.07467 -0.09313 0.06025 H 4.30402 0.80028 0.63621 H 4.60349 -0.95434 0.47251 H 4.40651 0.03184 -0.97257 O 2.25665 -1.44863 -0.55433 O 1.79711 0.38998 0.63008 H 0.18174 2.76598 -1.56831 N -0.18727 2.31157 -0.74052 H 0.54561 1.69774 -0.39476 C -0.50556 3.31623 0.27563 H -1.29726 3.97196 -0.09292 H -0.88276 2.81624 1.16981 H 0.34903 3.93771 0.57005 Add virtual bond connecting atoms H17 and O16 Dist= 3.00D+00. Add virtual bond connecting atoms N25 and H3 Dist= 3.48D+00. Add virtual bond connecting atoms H26 and O23 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.504 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3385 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.241 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9831 calculate D2E/DX2 analytically ! ! R5 R(2,4) 0.9585 calculate D2E/DX2 analytically ! ! R6 R(3,25) 1.8415 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(9,18) 1.5019 calculate D2E/DX2 analytically ! ! R11 R(9,22) 1.3089 calculate D2E/DX2 analytically ! ! R12 R(9,23) 1.223 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.018 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.4502 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.094 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5863 calculate D2E/DX2 analytically ! ! R19 R(17,22) 1.0084 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0874 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0915 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.092 calculate D2E/DX2 analytically ! ! R23 R(23,26) 2.0801 calculate D2E/DX2 analytically ! ! R24 R(24,25) 1.0138 calculate D2E/DX2 analytically ! ! R25 R(25,26) 1.0166 calculate D2E/DX2 analytically ! ! R26 R(25,27) 1.464 calculate D2E/DX2 analytically ! ! R27 R(27,28) 1.0921 calculate D2E/DX2 analytically ! ! R28 R(27,29) 1.0917 calculate D2E/DX2 analytically ! ! R29 R(27,30) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 117.9423 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 120.4385 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 121.6162 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 103.5841 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 108.6587 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 111.1017 calculate D2E/DX2 analytically ! ! A7 A(1,5,8) 109.0432 calculate D2E/DX2 analytically ! ! A8 A(6,5,7) 109.5734 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 109.829 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 108.6231 calculate D2E/DX2 analytically ! ! A11 A(18,9,22) 113.2372 calculate D2E/DX2 analytically ! ! A12 A(18,9,23) 122.8699 calculate D2E/DX2 analytically ! ! A13 A(22,9,23) 123.8926 calculate D2E/DX2 analytically ! ! A14 A(1,10,11) 114.9285 calculate D2E/DX2 analytically ! ! A15 A(1,10,12) 124.6454 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 118.099 calculate D2E/DX2 analytically ! ! A17 A(10,12,13) 108.3442 calculate D2E/DX2 analytically ! ! A18 A(10,12,14) 110.9615 calculate D2E/DX2 analytically ! ! A19 A(10,12,15) 111.2723 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 109.2628 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 107.7972 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 109.1276 calculate D2E/DX2 analytically ! ! A23 A(1,16,17) 126.2361 calculate D2E/DX2 analytically ! ! A24 A(9,18,19) 110.1226 calculate D2E/DX2 analytically ! ! A25 A(9,18,20) 109.5854 calculate D2E/DX2 analytically ! ! A26 A(9,18,21) 109.3163 calculate D2E/DX2 analytically ! ! A27 A(19,18,20) 110.2434 calculate D2E/DX2 analytically ! ! A28 A(19,18,21) 110.0502 calculate D2E/DX2 analytically ! ! A29 A(20,18,21) 107.4763 calculate D2E/DX2 analytically ! ! A30 A(9,22,17) 111.5855 calculate D2E/DX2 analytically ! ! A31 A(9,23,26) 123.6006 calculate D2E/DX2 analytically ! ! A32 A(3,25,24) 106.6103 calculate D2E/DX2 analytically ! ! A33 A(3,25,26) 109.5583 calculate D2E/DX2 analytically ! ! A34 A(3,25,27) 114.3953 calculate D2E/DX2 analytically ! ! A35 A(24,25,26) 106.6154 calculate D2E/DX2 analytically ! ! A36 A(24,25,27) 109.7718 calculate D2E/DX2 analytically ! ! A37 A(26,25,27) 109.5742 calculate D2E/DX2 analytically ! ! A38 A(25,27,28) 109.5989 calculate D2E/DX2 analytically ! ! A39 A(25,27,29) 109.2283 calculate D2E/DX2 analytically ! ! A40 A(25,27,30) 113.9366 calculate D2E/DX2 analytically ! ! A41 A(28,27,29) 107.5136 calculate D2E/DX2 analytically ! ! A42 A(28,27,30) 108.372 calculate D2E/DX2 analytically ! ! A43 A(29,27,30) 107.9888 calculate D2E/DX2 analytically ! ! A44 L(2,3,25,1,-1) 180.5677 calculate D2E/DX2 analytically ! ! A45 L(16,17,22,24,-1) 184.6127 calculate D2E/DX2 analytically ! ! A46 L(23,26,25,1,-1) 174.1537 calculate D2E/DX2 analytically ! ! A47 L(2,3,25,1,-2) 177.4663 calculate D2E/DX2 analytically ! ! A48 L(16,17,22,24,-2) 185.0674 calculate D2E/DX2 analytically ! ! A49 L(23,26,25,1,-2) 170.0307 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,6) -176.6858 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,7) -56.0669 calculate D2E/DX2 analytically ! ! D3 D(10,1,5,8) 63.6236 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,6) 2.6993 calculate D2E/DX2 analytically ! ! D5 D(16,1,5,7) 123.3182 calculate D2E/DX2 analytically ! ! D6 D(16,1,5,8) -116.9913 calculate D2E/DX2 analytically ! ! D7 D(5,1,10,11) -174.0134 calculate D2E/DX2 analytically ! ! D8 D(5,1,10,12) -11.7423 calculate D2E/DX2 analytically ! ! D9 D(16,1,10,11) 6.6091 calculate D2E/DX2 analytically ! ! D10 D(16,1,10,12) 168.8803 calculate D2E/DX2 analytically ! ! D11 D(5,1,16,17) -175.4614 calculate D2E/DX2 analytically ! ! D12 D(10,1,16,17) 3.9007 calculate D2E/DX2 analytically ! ! D13 D(4,2,25,24) 70.717 calculate D2E/DX2 analytically ! ! D14 D(4,2,25,26) -43.8465 calculate D2E/DX2 analytically ! ! D15 D(4,2,25,27) -167.8196 calculate D2E/DX2 analytically ! ! D16 D(22,9,18,19) -177.4636 calculate D2E/DX2 analytically ! ! D17 D(22,9,18,20) -56.0309 calculate D2E/DX2 analytically ! ! D18 D(22,9,18,21) 61.5163 calculate D2E/DX2 analytically ! ! D19 D(23,9,18,19) 2.7313 calculate D2E/DX2 analytically ! ! D20 D(23,9,18,20) 124.164 calculate D2E/DX2 analytically ! ! D21 D(23,9,18,21) -118.2888 calculate D2E/DX2 analytically ! ! D22 D(18,9,22,17) -178.8622 calculate D2E/DX2 analytically ! ! D23 D(23,9,22,17) 0.9406 calculate D2E/DX2 analytically ! ! D24 D(18,9,23,26) 104.6296 calculate D2E/DX2 analytically ! ! D25 D(22,9,23,26) -75.1547 calculate D2E/DX2 analytically ! ! D26 D(1,10,12,13) 174.628 calculate D2E/DX2 analytically ! ! D27 D(1,10,12,14) -65.4236 calculate D2E/DX2 analytically ! ! D28 D(1,10,12,15) 56.2917 calculate D2E/DX2 analytically ! ! D29 D(11,10,12,13) -23.6144 calculate D2E/DX2 analytically ! ! D30 D(11,10,12,14) 96.3339 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,15) -141.9508 calculate D2E/DX2 analytically ! ! D32 D(1,16,22,9) -18.8261 calculate D2E/DX2 analytically ! ! D33 D(9,23,25,3) 79.9199 calculate D2E/DX2 analytically ! ! D34 D(9,23,25,24) -37.8266 calculate D2E/DX2 analytically ! ! D35 D(9,23,25,27) -158.0558 calculate D2E/DX2 analytically ! ! D36 D(3,25,27,28) -56.1805 calculate D2E/DX2 analytically ! ! D37 D(3,25,27,29) 61.3683 calculate D2E/DX2 analytically ! ! D38 D(3,25,27,30) -177.7888 calculate D2E/DX2 analytically ! ! D39 D(24,25,27,28) 63.5931 calculate D2E/DX2 analytically ! ! D40 D(24,25,27,29) -178.8581 calculate D2E/DX2 analytically ! ! D41 D(24,25,27,30) -58.0152 calculate D2E/DX2 analytically ! ! D42 D(26,25,27,28) -179.6431 calculate D2E/DX2 analytically ! ! D43 D(26,25,27,29) -62.0942 calculate D2E/DX2 analytically ! ! D44 D(26,25,27,30) 58.7486 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 132 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187010 -1.519243 0.089938 2 8 0 -2.376061 0.760558 -1.622888 3 1 0 -1.626940 1.303698 -1.290802 4 1 0 -1.945168 0.057990 -2.112290 5 6 0 -2.591404 -2.041216 -0.041555 6 1 0 -2.599554 -2.834498 -0.785612 7 1 0 -2.957505 -2.429713 0.911689 8 1 0 -3.245665 -1.227182 -0.360769 9 6 0 2.595756 -0.354314 0.078749 10 7 0 -0.951717 -0.577237 1.011204 11 1 0 -0.010775 -0.188936 0.997228 12 6 0 -1.981243 0.152572 1.725653 13 1 0 -1.499519 0.780200 2.474706 14 1 0 -2.558700 0.783425 1.043486 15 1 0 -2.659672 -0.526497 2.245614 16 8 0 -0.280628 -1.964619 -0.631336 17 1 0 1.258246 -1.589966 -0.542266 18 6 0 4.074669 -0.093125 0.060246 19 1 0 4.304020 0.800279 0.636211 20 1 0 4.603487 -0.954337 0.472509 21 1 0 4.406506 0.031840 -0.972571 22 8 0 2.256645 -1.448629 -0.554327 23 8 0 1.797111 0.389976 0.630079 24 1 0 0.181735 2.765979 -1.568306 25 7 0 -0.187269 2.311572 -0.740519 26 1 0 0.545608 1.697744 -0.394755 27 6 0 -0.505557 3.316233 0.275632 28 1 0 -1.297260 3.971963 -0.092916 29 1 0 -0.882759 2.816238 1.169808 30 1 0 0.349028 3.937710 0.570045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.089516 0.000000 3 H 3.173165 0.983089 0.000000 4 H 2.812877 0.958533 1.525746 0.000000 5 C 1.504018 3.224426 3.698548 3.018647 0.000000 6 H 2.119378 3.698028 4.280872 3.248812 1.087650 7 H 2.153807 4.115822 4.534284 4.044495 1.092536 8 H 2.127557 2.510033 3.144930 2.531953 1.092065 9 C 3.958093 5.371915 4.738759 5.058719 5.455890 10 N 1.338458 3.279770 3.048454 3.338663 2.437234 11 H 1.994096 3.655287 3.174118 3.670416 3.342104 12 C 2.470088 3.426114 3.248018 3.839278 2.882365 13 H 3.327494 4.190345 3.803858 4.664839 3.934993 14 H 2.844832 2.672720 2.566663 3.295694 3.026050 15 H 2.793066 4.086839 4.113683 4.454601 2.744117 16 O 1.241017 3.577793 3.595740 3.009130 2.386083 17 H 2.526650 4.461042 4.154262 3.929707 3.908215 18 C 5.451602 6.721133 6.023686 6.401655 6.945643 19 H 5.985817 7.051850 6.256444 6.867139 7.488680 20 H 5.830552 7.486364 6.857566 7.112726 7.294657 21 H 5.901034 6.852529 6.174250 6.453170 7.357656 22 O 3.504115 5.242547 4.816631 4.727831 4.910975 23 O 3.583552 4.756948 4.030980 4.651393 5.061704 24 H 4.794410 3.250694 2.342345 3.486092 5.755901 25 N 4.045279 2.824010 1.841541 3.170268 5.021472 26 H 3.685905 3.304963 2.382884 3.441320 4.893405 27 C 4.886787 3.692511 2.785949 4.288449 5.757918 28 H 5.495356 3.717223 2.943341 4.451611 6.151079 29 H 4.478290 3.775569 2.982647 4.416878 5.289776 30 H 5.689310 4.725395 3.782224 5.245044 6.690871 6 7 8 9 10 6 H 0.000000 7 H 1.781238 0.000000 8 H 1.783652 1.774335 0.000000 9 C 5.821484 5.986633 5.922607 0.000000 10 N 3.322520 2.732171 2.750806 3.674742 0.000000 11 H 4.108442 3.702920 3.658774 2.768566 1.018010 12 C 3.951120 2.878163 2.802792 4.890618 1.450166 13 H 4.990570 3.856460 3.888255 4.878423 2.069918 14 H 4.054212 3.240474 2.546840 5.365965 2.105905 15 H 3.810356 2.343137 2.761807 5.687220 2.107950 16 O 2.481513 3.124565 3.067322 3.372075 2.252360 17 H 4.060874 4.537810 4.522142 1.923910 2.884931 18 C 7.264699 7.458959 7.419611 1.501914 5.138408 19 H 7.930480 7.952263 7.880502 2.135887 5.446186 20 H 7.549945 7.716101 7.897973 2.132149 5.593987 21 H 7.572036 7.989890 7.779149 2.129132 5.746033 22 O 5.055373 5.504461 5.510165 1.308933 3.674751 23 O 5.633123 5.535009 5.387631 1.223015 2.938845 24 H 6.301866 6.557470 5.399125 4.275104 4.372148 25 N 5.683589 5.734438 4.692630 3.939972 3.463832 26 H 5.530464 5.569066 4.788538 2.939091 3.065003 27 C 6.583506 6.279531 5.343764 4.809347 3.987384 28 H 6.964460 6.689327 5.558699 5.822518 4.694007 29 H 6.221083 5.647229 4.926991 4.831447 3.397879 30 H 7.509643 7.182893 6.361159 4.869356 4.719248 11 12 13 14 15 11 H 0.000000 12 C 2.128374 0.000000 13 H 2.310525 1.089521 0.000000 14 H 2.727553 1.093976 1.780524 0.000000 15 H 2.947723 1.091678 1.762355 1.780787 0.000000 16 O 2.424478 3.595829 4.320558 3.942891 4.000611 17 H 2.437897 4.321364 4.724942 4.766201 4.924766 18 C 4.192609 6.285540 6.137091 6.762890 7.093306 19 H 4.441434 6.411781 6.087818 6.874815 7.269355 20 H 4.706653 6.793695 6.653127 7.392074 7.488687 21 H 4.841614 6.935296 6.879309 7.289956 7.784557 22 O 3.022473 5.071671 5.315213 5.542799 5.732379 23 O 1.933491 3.941142 3.797722 4.393040 4.828332 24 H 3.917977 4.728481 4.807898 4.273402 5.784460 25 N 3.050157 3.736526 3.795362 3.337902 4.804623 26 H 2.409718 3.642618 3.641186 3.541362 4.710904 27 C 3.612716 3.780074 3.500764 3.349644 4.825724 28 H 4.489603 4.285181 4.101334 3.612397 5.249860 29 H 3.133881 2.934407 2.495717 2.637625 3.935563 30 H 4.164271 4.592697 4.124891 4.316080 5.638169 16 17 18 19 20 16 O 0.000000 17 H 1.586326 0.000000 18 C 4.790552 3.245889 0.000000 19 H 5.501848 4.047075 1.087432 0.000000 20 H 5.108202 3.553087 1.091465 1.787500 0.000000 21 H 5.106027 3.567486 1.091990 1.785828 1.760569 22 O 2.590353 1.008426 2.349532 3.265993 2.608905 23 O 3.384122 2.363247 2.396949 2.540271 3.115727 24 H 4.844610 4.602813 5.097214 5.071204 6.128423 25 N 4.278603 4.165431 4.958620 4.934680 5.923592 26 H 3.761853 3.367291 3.983530 3.999249 4.924638 27 C 5.362889 5.277381 5.713894 5.439860 6.661746 28 H 6.047019 6.137392 6.738399 6.478082 7.707591 29 H 5.144247 5.189387 5.854196 5.590303 6.693456 30 H 6.056176 5.711315 5.512525 5.048744 6.483985 21 22 23 24 25 21 H 0.000000 22 O 2.643600 0.000000 23 O 3.083130 2.234828 0.000000 24 H 5.067456 4.805864 3.617696 0.000000 25 N 5.133595 4.488485 3.083640 1.013845 0.000000 26 H 4.244484 3.585077 2.080097 1.628113 1.016586 27 C 6.039339 5.569785 3.740440 2.043345 1.463972 28 H 6.987940 6.498150 4.788370 2.412177 2.099611 29 H 6.349723 5.569344 3.655100 2.938187 2.094694 30 H 5.839402 5.823733 3.832358 2.444071 2.156274 26 27 28 29 30 26 H 0.000000 27 C 2.043006 0.000000 28 H 2.942676 1.092064 0.000000 29 H 2.395646 1.091708 1.761245 0.000000 30 H 2.446820 1.096918 1.775093 1.770512 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187010 -1.519243 0.089938 2 8 0 -2.376061 0.760557 -1.622888 3 1 0 -1.626940 1.303698 -1.290802 4 1 0 -1.945168 0.057990 -2.112290 5 6 0 -2.591404 -2.041217 -0.041555 6 1 0 -2.599554 -2.834499 -0.785612 7 1 0 -2.957505 -2.429714 0.911689 8 1 0 -3.245665 -1.227183 -0.360769 9 6 0 2.595756 -0.354314 0.078749 10 7 0 -0.951717 -0.577237 1.011204 11 1 0 -0.010775 -0.188936 0.997228 12 6 0 -1.981243 0.152572 1.725653 13 1 0 -1.499519 0.780200 2.474706 14 1 0 -2.558700 0.783424 1.043486 15 1 0 -2.659672 -0.526498 2.245614 16 8 0 -0.280628 -1.964619 -0.631336 17 1 0 1.258246 -1.589966 -0.542266 18 6 0 4.074669 -0.093124 0.060246 19 1 0 4.304020 0.800280 0.636211 20 1 0 4.603487 -0.954336 0.472509 21 1 0 4.406506 0.031841 -0.972571 22 8 0 2.256645 -1.448629 -0.554327 23 8 0 1.797111 0.389976 0.630079 24 1 0 0.181734 2.765979 -1.568306 25 7 0 -0.187270 2.311572 -0.740519 26 1 0 0.545608 1.697744 -0.394755 27 6 0 -0.505558 3.316233 0.275632 28 1 0 -1.297261 3.971963 -0.092916 29 1 0 -0.882760 2.816238 1.169808 30 1 0 0.349027 3.937710 0.570045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8198790 0.5467209 0.4046246 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.4065820159 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.3868637259 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 357. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2218 1683. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941666281 A.U. after 17 cycles NFock= 17 Conv=0.61D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.77D+00 3.33D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.63D-02 3.14D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.38D-04 2.87D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.09D-06 1.87D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.63D-08 1.17D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.88D-11 1.21D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.41D-13 8.70D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.45D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 115.00 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27206 -19.23632 -19.22041 -19.20148 -14.45170 Alpha occ. eigenvalues -- -14.41765 -10.42420 -10.39525 -10.31521 -10.30102 Alpha occ. eigenvalues -- -10.29012 -10.28052 -1.21058 -1.14985 -1.11660 Alpha occ. eigenvalues -- -1.07407 -1.02841 -0.98586 -0.85660 -0.84251 Alpha occ. eigenvalues -- -0.80487 -0.76217 -0.70761 -0.67338 -0.61274 Alpha occ. eigenvalues -- -0.58719 -0.58574 -0.58220 -0.57269 -0.56765 Alpha occ. eigenvalues -- -0.56260 -0.55972 -0.53201 -0.50638 -0.50323 Alpha occ. eigenvalues -- -0.49772 -0.49503 -0.48428 -0.48108 -0.47695 Alpha occ. eigenvalues -- -0.46295 -0.46112 -0.45436 -0.44210 -0.40512 Alpha occ. eigenvalues -- -0.37393 -0.36662 -0.35362 -0.34224 -0.33662 Alpha virt. eigenvalues -- 0.07785 0.09250 0.11031 0.13241 0.13868 Alpha virt. eigenvalues -- 0.14503 0.16609 0.17542 0.18011 0.18937 Alpha virt. eigenvalues -- 0.19802 0.19986 0.20384 0.21592 0.22439 Alpha virt. eigenvalues -- 0.23437 0.24042 0.25151 0.26345 0.26969 Alpha virt. eigenvalues -- 0.28456 0.28964 0.31232 0.33236 0.34870 Alpha virt. eigenvalues -- 0.36247 0.37323 0.38603 0.39176 0.39429 Alpha virt. eigenvalues -- 0.40641 0.41681 0.42321 0.42644 0.43327 Alpha virt. eigenvalues -- 0.45984 0.48141 0.48481 0.49253 0.50047 Alpha virt. eigenvalues -- 0.51479 0.51952 0.53814 0.54943 0.56283 Alpha virt. eigenvalues -- 0.57048 0.57160 0.58643 0.60632 0.62399 Alpha virt. eigenvalues -- 0.63804 0.64412 0.65288 0.65614 0.66242 Alpha virt. eigenvalues -- 0.66681 0.66917 0.67700 0.68650 0.69303 Alpha virt. eigenvalues -- 0.69803 0.70965 0.72010 0.73416 0.74999 Alpha virt. eigenvalues -- 0.76711 0.77656 0.81931 0.83205 0.85177 Alpha virt. eigenvalues -- 0.85799 0.86498 0.88270 0.90355 0.91500 Alpha virt. eigenvalues -- 0.93329 0.95726 0.95926 0.98241 0.99931 Alpha virt. eigenvalues -- 1.03072 1.04091 1.06795 1.09849 1.10359 Alpha virt. eigenvalues -- 1.11579 1.14016 1.14259 1.15712 1.17485 Alpha virt. eigenvalues -- 1.20290 1.21467 1.24134 1.26110 1.28670 Alpha virt. eigenvalues -- 1.29853 1.33864 1.34334 1.36560 1.38968 Alpha virt. eigenvalues -- 1.39873 1.42109 1.44011 1.47968 1.48705 Alpha virt. eigenvalues -- 1.49473 1.50005 1.51134 1.52164 1.52431 Alpha virt. eigenvalues -- 1.53454 1.54652 1.55522 1.56127 1.56808 Alpha virt. eigenvalues -- 1.57163 1.57654 1.58150 1.59493 1.60461 Alpha virt. eigenvalues -- 1.61257 1.61678 1.63184 1.63508 1.64332 Alpha virt. eigenvalues -- 1.66484 1.68776 1.70201 1.71562 1.72866 Alpha virt. eigenvalues -- 1.75700 1.78825 1.79631 1.81563 1.82120 Alpha virt. eigenvalues -- 1.82981 1.84499 1.85289 1.86546 1.88057 Alpha virt. eigenvalues -- 1.89919 1.90737 1.91614 1.92937 1.94582 Alpha virt. eigenvalues -- 1.96512 1.96874 2.01712 2.06604 2.09409 Alpha virt. eigenvalues -- 2.10049 2.12377 2.13288 2.14464 2.16527 Alpha virt. eigenvalues -- 2.17110 2.18775 2.23570 2.24876 2.27308 Alpha virt. eigenvalues -- 2.29192 2.30071 2.35858 2.36615 2.38789 Alpha virt. eigenvalues -- 2.40656 2.42035 2.43018 2.44748 2.44991 Alpha virt. eigenvalues -- 2.46822 2.48875 2.49103 2.51535 2.52061 Alpha virt. eigenvalues -- 2.52433 2.53940 2.55134 2.56412 2.57743 Alpha virt. eigenvalues -- 2.58788 2.59813 2.61020 2.61362 2.62582 Alpha virt. eigenvalues -- 2.63639 2.64122 2.65288 2.66177 2.67539 Alpha virt. eigenvalues -- 2.69183 2.72642 2.72983 2.73725 2.74903 Alpha virt. eigenvalues -- 2.79449 2.84298 2.85055 2.87569 2.89355 Alpha virt. eigenvalues -- 2.92201 2.93985 2.95050 2.95734 2.98122 Alpha virt. eigenvalues -- 3.00110 3.01907 3.05821 3.10047 3.11893 Alpha virt. eigenvalues -- 3.13554 3.15112 3.19893 3.21207 3.25780 Alpha virt. eigenvalues -- 3.27682 3.29282 3.30839 3.31144 3.36523 Alpha virt. eigenvalues -- 3.37494 3.40196 3.43410 3.44924 3.50929 Alpha virt. eigenvalues -- 3.55693 3.59860 3.70245 3.73873 3.76635 Alpha virt. eigenvalues -- 3.83508 3.85711 3.87306 3.87741 3.88365 Alpha virt. eigenvalues -- 3.89918 3.90878 3.94687 3.96182 3.98777 Alpha virt. eigenvalues -- 3.99443 4.06241 4.10299 4.23144 4.24386 Alpha virt. eigenvalues -- 4.26468 4.82736 4.91880 4.92742 4.94063 Alpha virt. eigenvalues -- 5.01725 5.07562 5.08571 5.12162 5.20350 Alpha virt. eigenvalues -- 5.24483 5.37595 5.44251 5.71248 5.78183 Alpha virt. eigenvalues -- 5.85288 5.96742 23.88710 23.93173 24.01679 Alpha virt. eigenvalues -- 24.02859 24.04718 24.06924 35.70698 35.73273 Alpha virt. eigenvalues -- 50.00273 50.05443 50.11226 50.12806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581732 0.021525 -0.002189 0.000898 0.319072 -0.026361 2 O 0.021525 7.895528 0.317990 0.319456 -0.012915 -0.000161 3 H -0.002189 0.317990 0.388012 -0.037170 0.000850 0.000007 4 H 0.000898 0.319456 -0.037170 0.468743 0.000718 0.000374 5 C 0.319072 -0.012915 0.000850 0.000718 5.092098 0.388265 6 H -0.026361 -0.000161 0.000007 0.000374 0.388265 0.502695 7 H -0.032170 0.000410 -0.000088 0.000154 0.392112 -0.015450 8 H -0.018995 0.025395 -0.001536 -0.005652 0.374771 -0.015389 9 C 0.003482 -0.000012 0.000037 -0.000012 0.000100 -0.000013 10 N 0.361146 -0.005060 0.003602 -0.001358 -0.096519 0.006929 11 H -0.032243 -0.000406 0.000607 0.000254 0.006273 -0.000300 12 C -0.051576 -0.004543 -0.000375 0.000595 -0.000972 0.000267 13 H 0.004797 0.000157 -0.000105 -0.000030 -0.000239 0.000015 14 H -0.000325 0.016955 -0.003491 -0.000877 -0.005668 -0.000093 15 H -0.009890 0.000031 0.000200 -0.000063 0.004469 0.000248 16 O 0.556374 -0.001605 -0.000231 0.004508 -0.078862 0.009797 17 H -0.012033 -0.000046 0.000067 0.000012 0.002202 0.000062 18 C 0.000074 -0.000000 0.000001 -0.000000 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 O 0.001013 0.000000 -0.000003 0.000009 -0.000133 0.000015 23 O 0.000512 -0.000001 -0.000070 -0.000004 0.000021 0.000005 24 H -0.000088 0.001625 -0.004104 0.000075 0.000005 -0.000000 25 N -0.000098 -0.030720 0.067477 0.003703 0.000028 0.000000 26 H 0.002099 0.001712 -0.004568 0.000144 -0.000036 0.000002 27 C -0.000078 0.000934 -0.006350 -0.000022 0.000003 -0.000000 28 H -0.000014 0.000601 -0.002326 -0.000007 0.000001 -0.000000 29 H 0.000116 0.000184 -0.002532 0.000033 0.000003 0.000000 30 H -0.000007 -0.000098 0.001663 -0.000004 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032170 -0.018995 0.003482 0.361146 -0.032243 -0.051576 2 O 0.000410 0.025395 -0.000012 -0.005060 -0.000406 -0.004543 3 H -0.000088 -0.001536 0.000037 0.003602 0.000607 -0.000375 4 H 0.000154 -0.005652 -0.000012 -0.001358 0.000254 0.000595 5 C 0.392112 0.374771 0.000100 -0.096519 0.006273 -0.000972 6 H -0.015450 -0.015389 -0.000013 0.006929 -0.000300 0.000267 7 H 0.520955 -0.016401 0.000000 0.001005 -0.000227 -0.003897 8 H -0.016401 0.497776 0.000001 -0.003547 -0.000243 -0.000736 9 C 0.000000 0.000001 4.528210 -0.000995 -0.004523 0.000136 10 N 0.001005 -0.003547 -0.000995 6.704742 0.351580 0.281271 11 H -0.000227 -0.000243 -0.004523 0.351580 0.402438 -0.028041 12 C -0.003897 -0.000736 0.000136 0.281271 -0.028041 4.808401 13 H 0.000051 0.000365 -0.000005 -0.019155 -0.010929 0.402506 14 H 0.000320 0.004221 0.000007 -0.050152 0.002642 0.407490 15 H 0.001715 -0.002142 -0.000010 -0.028339 0.003208 0.407777 16 O 0.001243 0.000591 0.002279 -0.094340 0.000796 0.002664 17 H -0.000158 -0.000116 -0.027421 -0.001619 0.005796 -0.000157 18 C 0.000000 0.000000 0.338023 -0.000122 0.001684 0.000001 19 H -0.000000 -0.000000 -0.036974 0.000007 -0.000050 -0.000000 20 H -0.000000 -0.000000 -0.027068 0.000010 -0.000200 0.000000 21 H -0.000000 -0.000000 -0.024558 0.000004 -0.000018 0.000000 22 O 0.000007 0.000005 0.376935 0.000752 -0.001947 -0.000005 23 O 0.000001 0.000005 0.550081 -0.019181 0.048561 -0.000052 24 H -0.000000 -0.000014 0.000112 0.000039 -0.000096 0.000025 25 N 0.000001 0.000147 0.000037 0.000542 0.000864 0.000223 26 H 0.000010 -0.000050 -0.000699 -0.000132 -0.002534 -0.000663 27 C -0.000001 0.000001 0.000060 -0.000388 0.000279 -0.000846 28 H -0.000000 -0.000001 -0.000003 -0.000004 -0.000047 0.000017 29 H 0.000003 -0.000038 0.000015 0.000436 -0.000388 0.000318 30 H -0.000000 0.000002 0.000018 -0.000024 0.000137 0.000097 13 14 15 16 17 18 1 C 0.004797 -0.000325 -0.009890 0.556374 -0.012033 0.000074 2 O 0.000157 0.016955 0.000031 -0.001605 -0.000046 -0.000000 3 H -0.000105 -0.003491 0.000200 -0.000231 0.000067 0.000001 4 H -0.000030 -0.000877 -0.000063 0.004508 0.000012 -0.000000 5 C -0.000239 -0.005668 0.004469 -0.078862 0.002202 0.000001 6 H 0.000015 -0.000093 0.000248 0.009797 0.000062 -0.000000 7 H 0.000051 0.000320 0.001715 0.001243 -0.000158 0.000000 8 H 0.000365 0.004221 -0.002142 0.000591 -0.000116 0.000000 9 C -0.000005 0.000007 -0.000010 0.002279 -0.027421 0.338023 10 N -0.019155 -0.050152 -0.028339 -0.094340 -0.001619 -0.000122 11 H -0.010929 0.002642 0.003208 0.000796 0.005796 0.001684 12 C 0.402506 0.407490 0.407777 0.002664 -0.000157 0.000001 13 H 0.526731 -0.025203 -0.021120 -0.000232 -0.000007 -0.000004 14 H -0.025203 0.539205 -0.033268 0.000197 -0.000006 -0.000000 15 H -0.021120 -0.033268 0.542220 -0.000091 -0.000006 -0.000000 16 O -0.000232 0.000197 -0.000091 8.023794 0.087509 0.000052 17 H -0.000007 -0.000006 -0.000006 0.087509 0.335556 0.005169 18 C -0.000004 -0.000000 -0.000000 0.000052 0.005169 4.972034 19 H 0.000001 0.000000 0.000000 0.000013 -0.000283 0.395418 20 H -0.000000 0.000000 0.000000 0.000006 -0.000127 0.391383 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000222 0.389821 22 O 0.000004 0.000000 0.000001 -0.035099 0.296361 -0.087839 23 O 0.000131 -0.000069 -0.000053 -0.001343 0.005386 -0.071729 24 H 0.000003 -0.000073 -0.000001 -0.000006 0.000003 0.000022 25 N -0.000196 -0.000190 0.000061 -0.000047 0.000054 -0.000055 26 H 0.000176 -0.000111 0.000029 0.000181 -0.000009 -0.000135 27 C -0.000581 0.000607 0.000055 -0.000000 -0.000009 0.000002 28 H 0.000016 0.000185 -0.000014 0.000000 -0.000000 -0.000000 29 H 0.002400 -0.002044 0.000226 -0.000003 -0.000000 0.000003 30 H -0.000046 0.000083 -0.000003 0.000000 -0.000000 -0.000009 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.001013 0.000512 -0.000088 2 O -0.000000 0.000000 0.000000 0.000000 -0.000001 0.001625 3 H -0.000000 -0.000000 0.000000 -0.000003 -0.000070 -0.004104 4 H -0.000000 -0.000000 -0.000000 0.000009 -0.000004 0.000075 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000021 0.000005 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000014 9 C -0.036974 -0.027068 -0.024558 0.376935 0.550081 0.000112 10 N 0.000007 0.000010 0.000004 0.000752 -0.019181 0.000039 11 H -0.000050 -0.000200 -0.000018 -0.001947 0.048561 -0.000096 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000052 0.000025 13 H 0.000001 -0.000000 0.000000 0.000004 0.000131 0.000003 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000069 -0.000073 15 H 0.000000 0.000000 0.000000 0.000001 -0.000053 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035099 -0.001343 -0.000006 17 H -0.000283 -0.000127 -0.000222 0.296361 0.005386 0.000003 18 C 0.395418 0.391383 0.389821 -0.087839 -0.071729 0.000022 19 H 0.515023 -0.016304 -0.015483 0.004559 0.008752 -0.000002 20 H -0.016304 0.508007 -0.016907 0.004123 0.001449 -0.000000 21 H -0.015483 -0.016907 0.508432 0.003318 0.000845 0.000002 22 O 0.004559 0.004123 0.003318 7.855881 -0.081571 -0.000012 23 O 0.008752 0.001449 0.000845 -0.081571 7.976407 -0.000075 24 H -0.000002 -0.000000 0.000002 -0.000012 -0.000075 0.482973 25 N -0.000006 -0.000002 0.000034 0.000017 -0.010235 0.365900 26 H 0.000100 0.000063 -0.000260 -0.000174 0.026945 -0.028244 27 C 0.000009 -0.000000 -0.000001 0.000002 0.000792 -0.039312 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000012 -0.006269 29 H 0.000000 -0.000000 -0.000000 -0.000001 0.000273 0.008885 30 H 0.000013 0.000000 0.000000 0.000002 0.000283 -0.006166 25 26 27 28 29 30 1 C -0.000098 0.002099 -0.000078 -0.000014 0.000116 -0.000007 2 O -0.030720 0.001712 0.000934 0.000601 0.000184 -0.000098 3 H 0.067477 -0.004568 -0.006350 -0.002326 -0.002532 0.001663 4 H 0.003703 0.000144 -0.000022 -0.000007 0.000033 -0.000004 5 C 0.000028 -0.000036 0.000003 0.000001 0.000003 -0.000000 6 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000010 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000147 -0.000050 0.000001 -0.000001 -0.000038 0.000002 9 C 0.000037 -0.000699 0.000060 -0.000003 0.000015 0.000018 10 N 0.000542 -0.000132 -0.000388 -0.000004 0.000436 -0.000024 11 H 0.000864 -0.002534 0.000279 -0.000047 -0.000388 0.000137 12 C 0.000223 -0.000663 -0.000846 0.000017 0.000318 0.000097 13 H -0.000196 0.000176 -0.000581 0.000016 0.002400 -0.000046 14 H -0.000190 -0.000111 0.000607 0.000185 -0.002044 0.000083 15 H 0.000061 0.000029 0.000055 -0.000014 0.000226 -0.000003 16 O -0.000047 0.000181 -0.000000 0.000000 -0.000003 0.000000 17 H 0.000054 -0.000009 -0.000009 -0.000000 -0.000000 -0.000000 18 C -0.000055 -0.000135 0.000002 -0.000000 0.000003 -0.000009 19 H -0.000006 0.000100 0.000009 0.000000 0.000000 0.000013 20 H -0.000002 0.000063 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000260 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000017 -0.000174 0.000002 0.000000 -0.000001 0.000002 23 O -0.010235 0.026945 0.000792 -0.000012 0.000273 0.000283 24 H 0.365900 -0.028244 -0.039312 -0.006269 0.008885 -0.006166 25 N 6.613695 0.356273 0.286503 -0.030361 -0.035403 -0.033547 26 H 0.356273 0.469311 -0.041953 0.008354 -0.006407 -0.006754 27 C 0.286503 -0.041953 4.787145 0.407857 0.407235 0.417119 28 H -0.030361 0.008354 0.407857 0.551913 -0.024281 -0.032971 29 H -0.035403 -0.006407 0.407235 -0.024281 0.564965 -0.034675 30 H -0.033547 -0.006754 0.417119 -0.032971 -0.034675 0.582442 Mulliken charges: 1 1 C 0.333234 2 O -0.546937 3 H 0.284625 4 H 0.245523 5 C -0.385649 6 H 0.149083 7 H 0.150404 8 H 0.161581 9 C 0.322761 10 N -0.391130 11 H 0.257074 12 C -0.219925 13 H 0.140498 14 H 0.149657 15 H 0.134761 16 O -0.478151 17 H 0.304043 18 C -0.333793 19 H 0.145211 20 H 0.155566 21 H 0.154991 22 O -0.336222 23 O -0.436055 24 H 0.224793 25 N -0.554701 26 H 0.227330 27 C -0.219060 28 H 0.127367 29 H 0.120677 30 H 0.112444 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333234 2 O -0.016790 5 C 0.075419 9 C 0.322761 10 N -0.134056 12 C 0.204991 16 O -0.478151 18 C 0.121976 22 O -0.032179 23 O -0.436055 25 N -0.102579 27 C 0.141428 APT charges: 1 1 C 1.279379 2 O -0.800790 3 H 0.509805 4 H 0.279357 5 C -0.129662 6 H 0.036445 7 H 0.020087 8 H 0.071834 9 C 1.394079 10 N -0.857246 11 H 0.366514 12 C 0.349035 13 H 0.013010 14 H -0.005742 15 H -0.016397 16 O -1.158001 17 H 0.724714 18 C -0.116006 19 H 0.024934 20 H 0.036009 21 H 0.036793 22 O -1.034382 23 O -1.058097 24 H 0.147979 25 N -0.602116 26 H 0.253029 27 C 0.346868 28 H -0.022509 29 H -0.013868 30 H -0.075054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279379 2 O -0.011628 5 C -0.001296 9 C 1.394079 10 N -0.490732 12 C 0.339906 16 O -1.158001 18 C -0.018270 22 O -0.309668 23 O -1.058097 25 N -0.201108 27 C 0.235437 Electronic spatial extent (au): = 3028.0895 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5997 Y= 2.0126 Z= 2.1119 Tot= 3.3272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1499 YY= -73.4167 ZZ= -73.2566 XY= 7.6652 XZ= -7.9969 YZ= -2.7052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1245 YY= -1.1423 ZZ= -0.9822 XY= 7.6652 XZ= -7.9969 YZ= -2.7052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.9165 YYY= 30.2719 ZZZ= -8.0607 XYY= -8.4968 XXY= -18.0271 XXZ= 19.7848 XZZ= 2.0188 YZZ= 1.3393 YYZ= 0.2243 XYZ= -13.9007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1987.7094 YYYY= -1259.4009 ZZZZ= -425.5273 XXXY= 37.2152 XXXZ= -43.4472 YYYX= 6.2296 YYYZ= -35.1477 ZZZX= -11.3300 ZZZY= 1.4398 XXYY= -566.3627 XXZZ= -435.4093 YYZZ= -286.1469 XXYZ= 4.0895 YYXZ= 0.4940 ZZXY= 17.9090 N-N= 7.963868637259D+02 E-N=-3.116403197164D+03 KE= 6.477472003306D+02 Exact polarizability: 128.179 1.854 114.473 -6.811 14.457 102.349 Approx polarizability: 110.415 -3.135 106.824 -7.153 14.952 101.365 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000305 0.000003255 -0.000006617 2 8 -0.000000121 0.000002739 -0.000001049 3 1 0.000000201 -0.000000881 -0.000001509 4 1 0.000001977 -0.000004529 0.000007137 5 6 -0.000000318 0.000000828 -0.000000110 6 1 0.000000210 0.000000067 0.000000804 7 1 0.000000120 -0.000000347 0.000001046 8 1 0.000002109 -0.000005890 0.000002683 9 6 0.000002603 -0.000003479 -0.000004596 10 7 -0.000003161 0.000002760 -0.000002437 11 1 0.000001703 0.000000572 0.000000324 12 6 -0.000000617 -0.000002055 -0.000001173 13 1 0.000000352 0.000001102 -0.000000677 14 1 -0.000001814 -0.000000469 0.000001549 15 1 -0.000000154 0.000001366 0.000000182 16 8 -0.000000740 -0.000002325 0.000003884 17 1 -0.000002077 0.000000200 -0.000001462 18 6 -0.000000679 0.000000849 0.000000539 19 1 -0.000000117 0.000000447 0.000000024 20 1 0.000000256 0.000000062 0.000000381 21 1 0.000000032 -0.000000008 -0.000000233 22 8 0.000002902 0.000001410 0.000002514 23 8 -0.000003888 0.000003223 -0.000000250 24 1 0.000002041 -0.000004720 -0.000002401 25 7 -0.000000849 0.000003643 -0.000000050 26 1 0.000003620 -0.000000354 0.000001736 27 6 -0.000002223 -0.000000147 0.000002243 28 1 -0.000000187 0.000000646 -0.000000815 29 1 -0.000001210 0.000000880 -0.000000418 30 1 0.000000334 0.000001155 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007137 RMS 0.000002170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048463 RMS 0.000008675 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00064 0.00018 0.00038 0.00104 0.00161 Eigenvalues --- 0.00204 0.00255 0.00372 0.00541 0.00592 Eigenvalues --- 0.00708 0.00755 0.01031 0.01680 0.01799 Eigenvalues --- 0.02122 0.02297 0.02550 0.02706 0.03123 Eigenvalues --- 0.03213 0.03677 0.03921 0.04760 0.04935 Eigenvalues --- 0.05004 0.05342 0.05437 0.05461 0.05565 Eigenvalues --- 0.05986 0.06129 0.06488 0.08989 0.10351 Eigenvalues --- 0.10911 0.12343 0.12450 0.12948 0.13015 Eigenvalues --- 0.13284 0.13361 0.13765 0.13837 0.13985 Eigenvalues --- 0.14787 0.17492 0.17567 0.17745 0.18021 Eigenvalues --- 0.20448 0.22195 0.23723 0.25288 0.26981 Eigenvalues --- 0.27993 0.32508 0.33412 0.33540 0.33979 Eigenvalues --- 0.34195 0.34215 0.34375 0.34434 0.34781 Eigenvalues --- 0.34845 0.34886 0.35512 0.35562 0.37251 Eigenvalues --- 0.38229 0.38995 0.42458 0.43411 0.45187 Eigenvalues --- 0.45748 0.47029 0.50120 0.52639 0.55703 Eigenvalues --- 0.77789 0.82987 1.37256 2.48315 RFO step: Lambda=-6.44765001D-04 EMin=-6.44529562D-04 I= 1 Eig= -6.45D-04 Dot1= 7.36D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.36D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.06D-06. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.18171705 RMS(Int)= 0.01530487 Iteration 2 RMS(Cart)= 0.07274554 RMS(Int)= 0.00268639 Iteration 3 RMS(Cart)= 0.00388795 RMS(Int)= 0.00183449 Iteration 4 RMS(Cart)= 0.00001681 RMS(Int)= 0.00183448 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00183448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84218 0.00000 0.00000 -0.00127 -0.00127 2.84091 R2 2.52932 -0.00000 0.00000 -0.00136 -0.00136 2.52796 R3 2.34518 -0.00000 0.00000 0.00149 0.00142 2.34660 R4 1.85777 -0.00000 0.00000 -0.00299 -0.00300 1.85477 R5 1.81136 0.00000 0.00000 0.00191 0.00191 1.81328 R6 3.48001 -0.00000 0.00000 0.03383 0.03383 3.51384 R7 2.05536 -0.00000 0.00000 -0.00011 -0.00011 2.05525 R8 2.06459 0.00000 0.00000 -0.00067 -0.00067 2.06392 R9 2.06370 -0.00001 0.00000 -0.00088 -0.00088 2.06282 R10 2.83821 -0.00000 0.00000 -0.00000 -0.00000 2.83820 R11 2.47353 0.00000 0.00000 -0.00039 -0.00034 2.47319 R12 2.31116 0.00001 0.00000 0.00007 0.00014 2.31130 R13 1.92376 0.00000 0.00000 0.00129 0.00129 1.92505 R14 2.74042 0.00000 0.00000 -0.00160 -0.00160 2.73881 R15 2.05890 0.00000 0.00000 0.00002 0.00002 2.05891 R16 2.06732 -0.00000 0.00000 0.00113 0.00113 2.06845 R17 2.06297 -0.00000 0.00000 -0.00038 -0.00038 2.06259 R18 2.99772 0.00000 0.00000 0.00575 0.00574 3.00346 R19 1.90565 0.00001 0.00000 -0.00133 -0.00136 1.90429 R20 2.05495 -0.00000 0.00000 0.00002 0.00002 2.05497 R21 2.06257 0.00000 0.00000 -0.00028 -0.00028 2.06229 R22 2.06356 0.00000 0.00000 0.00027 0.00027 2.06383 R23 3.93081 -0.00001 0.00000 -0.02077 -0.02075 3.91006 R24 1.91589 0.00000 0.00000 0.00012 0.00012 1.91601 R25 1.92107 -0.00000 0.00000 0.00041 0.00034 1.92141 R26 2.76651 0.00000 0.00000 -0.00076 -0.00076 2.76574 R27 2.06370 0.00000 0.00000 -0.00006 -0.00006 2.06365 R28 2.06303 0.00000 0.00000 0.00023 0.00023 2.06326 R29 2.07287 0.00000 0.00000 0.00061 0.00061 2.07349 A1 2.05848 -0.00000 0.00000 0.00410 0.00409 2.06257 A2 2.10205 -0.00001 0.00000 -0.00208 -0.00208 2.09997 A3 2.12260 0.00001 0.00000 -0.00197 -0.00197 2.12063 A4 1.80788 -0.00000 0.00000 -0.00519 -0.00519 1.80269 A5 1.89645 -0.00000 0.00000 -0.00057 -0.00058 1.89587 A6 1.93909 -0.00000 0.00000 0.00508 0.00507 1.94416 A7 1.90316 0.00000 0.00000 -0.00198 -0.00199 1.90117 A8 1.91242 -0.00000 0.00000 0.00248 0.00247 1.91489 A9 1.91688 -0.00000 0.00000 -0.00708 -0.00709 1.90979 A10 1.89583 -0.00000 0.00000 0.00189 0.00189 1.89772 A11 1.97636 -0.00001 0.00000 -0.00110 -0.00127 1.97509 A12 2.14448 -0.00001 0.00000 -0.00022 -0.00039 2.14409 A13 2.16233 0.00003 0.00000 0.00132 0.00166 2.16400 A14 2.00588 0.00000 0.00000 -0.00302 -0.00329 2.00259 A15 2.17547 -0.00000 0.00000 -0.00400 -0.00426 2.17122 A16 2.06122 0.00000 0.00000 -0.00412 -0.00439 2.05683 A17 1.89096 -0.00000 0.00000 0.00021 0.00021 1.89118 A18 1.93664 0.00000 0.00000 0.00040 0.00040 1.93704 A19 1.94207 0.00000 0.00000 0.00224 0.00224 1.94431 A20 1.90700 -0.00000 0.00000 -0.00426 -0.00426 1.90274 A21 1.88142 -0.00000 0.00000 0.00155 0.00155 1.88296 A22 1.90464 -0.00000 0.00000 -0.00025 -0.00025 1.90438 A23 2.20324 0.00003 0.00000 0.00087 0.00096 2.20420 A24 1.92200 -0.00000 0.00000 0.00040 0.00040 1.92240 A25 1.91263 -0.00000 0.00000 0.00120 0.00120 1.91383 A26 1.90793 -0.00000 0.00000 -0.00138 -0.00138 1.90654 A27 1.92411 0.00000 0.00000 0.00090 0.00090 1.92501 A28 1.92074 0.00000 0.00000 -0.00107 -0.00107 1.91967 A29 1.87582 -0.00000 0.00000 -0.00007 -0.00007 1.87575 A30 1.94753 0.00005 0.00000 0.00408 0.00448 1.95202 A31 2.15724 0.00001 0.00000 0.04240 0.04259 2.19983 A32 1.86070 0.00001 0.00000 -0.03345 -0.03977 1.82093 A33 1.91215 -0.00001 0.00000 -0.01752 -0.02051 1.89164 A34 1.99657 -0.00000 0.00000 0.03603 0.04127 2.03784 A35 1.86079 -0.00000 0.00000 -0.00551 -0.00664 1.85415 A36 1.91588 -0.00000 0.00000 0.00008 0.00293 1.91881 A37 1.91243 0.00001 0.00000 0.01638 0.01694 1.92937 A38 1.91286 0.00000 0.00000 -0.00085 -0.00085 1.91201 A39 1.90639 0.00000 0.00000 0.00200 0.00199 1.90839 A40 1.98857 -0.00000 0.00000 0.00166 0.00165 1.99022 A41 1.87647 -0.00000 0.00000 -0.00133 -0.00132 1.87514 A42 1.89145 -0.00000 0.00000 -0.00270 -0.00270 1.88874 A43 1.88476 0.00000 0.00000 0.00106 0.00105 1.88581 A44 3.15150 -0.00001 0.00000 -0.00970 -0.00973 3.14177 A45 3.22210 0.00003 0.00000 -0.00500 -0.00499 3.21711 A46 3.03956 -0.00002 0.00000 -0.14149 -0.14212 2.89744 A47 3.09737 0.00000 0.00000 -0.03357 -0.03335 3.06402 A48 3.23003 0.00003 0.00000 0.01462 0.01500 3.24504 A49 2.96760 0.00001 0.00000 0.30820 0.31101 3.27861 D1 -3.08375 0.00000 0.00000 0.04106 0.04106 -3.04269 D2 -0.97855 0.00000 0.00000 0.04691 0.04691 -0.93164 D3 1.11044 0.00000 0.00000 0.05111 0.05111 1.16155 D4 0.04711 -0.00000 0.00000 0.04593 0.04593 0.09305 D5 2.15231 -0.00000 0.00000 0.05179 0.05179 2.20410 D6 -2.04188 -0.00000 0.00000 0.05599 0.05599 -1.98590 D7 -3.03711 0.00000 0.00000 -0.00048 -0.00049 -3.03759 D8 -0.20494 0.00000 0.00000 -0.04248 -0.04247 -0.24741 D9 0.11535 0.00000 0.00000 -0.00542 -0.00543 0.10993 D10 2.94752 0.00000 0.00000 -0.04742 -0.04741 2.90011 D11 -3.06238 0.00001 0.00000 -0.05378 -0.05377 -3.11615 D12 0.06808 0.00001 0.00000 -0.04868 -0.04869 0.01939 D13 1.23425 0.00000 0.00000 0.18406 0.18280 1.41705 D14 -0.76527 0.00001 0.00000 0.22240 0.22390 -0.54137 D15 -2.92900 0.00000 0.00000 0.18535 0.18511 -2.74389 D16 -3.09732 0.00000 0.00000 0.02300 0.02300 -3.07432 D17 -0.97792 0.00000 0.00000 0.02515 0.02515 -0.95278 D18 1.07366 0.00000 0.00000 0.02496 0.02495 1.09862 D19 0.04767 -0.00000 0.00000 0.02344 0.02345 0.07112 D20 2.16707 -0.00000 0.00000 0.02559 0.02560 2.19267 D21 -2.06453 -0.00000 0.00000 0.02540 0.02540 -2.03913 D22 -3.12173 0.00001 0.00000 0.00925 0.00945 -3.11228 D23 0.01642 0.00001 0.00000 0.00880 0.00899 0.02541 D24 1.82613 0.00001 0.00000 -0.16244 -0.16224 1.66389 D25 -1.31170 0.00001 0.00000 -0.16194 -0.16174 -1.47344 D26 3.04783 0.00000 0.00000 0.01867 0.01865 3.06649 D27 -1.14186 0.00000 0.00000 0.01382 0.01380 -1.12806 D28 0.98247 0.00000 0.00000 0.01533 0.01531 0.99778 D29 -0.41215 0.00000 0.00000 -0.02437 -0.02435 -0.43650 D30 1.68134 0.00000 0.00000 -0.02922 -0.02920 1.65214 D31 -2.47751 0.00000 0.00000 -0.02771 -0.02769 -2.50520 D32 -0.32858 0.00002 0.00000 0.10790 0.10798 -0.22059 D33 1.39487 0.00001 0.00000 -0.13512 -0.12144 1.27343 D34 -0.66020 0.00002 0.00000 0.06088 0.05065 -0.60955 D35 -2.75859 0.00000 0.00000 -0.04147 -0.04428 -2.80288 D36 -0.98054 -0.00000 0.00000 0.01068 0.01224 -0.96829 D37 1.07108 -0.00000 0.00000 0.00975 0.01131 1.08239 D38 -3.10300 -0.00000 0.00000 0.01367 0.01523 -3.08777 D39 1.10991 0.00000 0.00000 -0.00808 -0.00922 1.10068 D40 -3.12166 0.00000 0.00000 -0.00901 -0.01016 -3.13182 D41 -1.01256 0.00000 0.00000 -0.00510 -0.00624 -1.01879 D42 -3.13536 0.00000 0.00000 -0.00516 -0.00558 -3.14094 D43 -1.08375 0.00000 0.00000 -0.00609 -0.00651 -1.09026 D44 1.02536 0.00000 0.00000 -0.00218 -0.00259 1.02276 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 1.135464 0.001800 NO RMS Displacement 0.219637 0.001200 NO Predicted change in Energy=-1.224305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247809 -1.555289 0.119504 2 8 0 -1.916840 0.569728 -1.757980 3 1 0 -1.320719 1.210689 -1.313958 4 1 0 -1.344306 -0.180613 -1.930952 5 6 0 -2.660308 -2.055625 -0.001170 6 1 0 -2.676926 -2.881864 -0.708213 7 1 0 -3.048813 -2.388548 0.963755 8 1 0 -3.291930 -1.246766 -0.373174 9 6 0 2.544690 -0.393916 0.017674 10 7 0 -0.987883 -0.610853 1.030557 11 1 0 -0.038528 -0.242426 1.003766 12 6 0 -2.000378 0.175380 1.706732 13 1 0 -1.507737 0.807526 2.444817 14 1 0 -2.541917 0.809976 0.998130 15 1 0 -2.713390 -0.461533 2.233301 16 8 0 -0.354394 -2.018503 -0.607981 17 1 0 1.183737 -1.619265 -0.578989 18 6 0 4.013037 -0.101442 -0.101298 19 1 0 4.277641 0.747810 0.524233 20 1 0 4.587592 -0.981532 0.192480 21 1 0 4.253649 0.113997 -1.144582 22 8 0 2.175763 -1.457174 -0.650317 23 8 0 1.780640 0.301513 0.672310 24 1 0 0.381380 2.798262 -1.350749 25 7 0 -0.093761 2.384604 -0.556309 26 1 0 0.605911 1.840018 -0.058618 27 6 0 -0.634088 3.436939 0.305472 28 1 0 -1.383333 4.010583 -0.244167 29 1 0 -1.134557 2.981308 1.162222 30 1 0 0.121984 4.135480 0.685388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.913459 0.000000 3 H 3.116209 0.981502 0.000000 4 H 2.470509 0.959544 1.522156 0.000000 5 C 1.503347 3.245243 3.766525 2.995261 0.000000 6 H 2.118323 3.686900 4.353759 3.250804 1.087593 7 H 2.156547 4.176194 4.596606 4.019906 1.092178 8 H 2.125170 2.666123 3.287831 2.712304 1.091598 9 C 3.967645 4.897632 4.391968 4.355104 5.463848 10 N 1.337737 3.167439 2.987565 3.013749 2.439023 11 H 1.991956 3.437279 3.021159 3.212701 3.342352 12 C 2.465942 3.488082 3.264716 3.713477 2.886143 13 H 3.325288 4.229352 3.784958 4.488929 3.938135 14 H 2.835697 2.836297 2.645306 3.315880 3.037151 15 H 2.795062 4.198609 4.161599 4.392529 2.745324 16 O 1.241769 3.234605 3.443815 2.471440 2.384709 17 H 2.530692 3.974328 3.849820 3.207573 3.911645 18 C 5.462502 6.193424 5.625050 5.661716 6.954308 19 H 5.999890 6.603923 5.910571 6.204531 7.501362 20 H 5.863994 6.965510 6.479454 6.351208 7.329613 21 H 5.886465 6.217627 5.683749 5.660590 7.336038 22 O 3.510427 4.699430 4.447842 3.957337 4.916006 23 O 3.595110 4.432787 3.793454 4.095694 5.072642 24 H 4.875377 3.227075 2.327849 3.491177 5.885018 25 N 4.160685 2.839261 1.859445 3.167624 5.158582 26 H 3.872482 3.296321 2.384079 3.375193 5.084045 27 C 5.033248 3.758216 2.837289 4.311924 5.862411 28 H 5.579387 3.796807 2.997963 4.518063 6.203917 29 H 4.656264 3.867204 3.049789 4.428258 5.389999 30 H 5.880596 4.779271 3.825334 5.255844 6.822191 6 7 8 9 10 6 H 0.000000 7 H 1.782453 0.000000 8 H 1.778771 1.774866 0.000000 9 C 5.829415 6.013393 5.911535 0.000000 10 N 3.321699 2.722516 2.771909 3.681313 0.000000 11 H 4.105929 3.697195 3.672776 2.769177 1.018691 12 C 3.954292 2.867919 2.831363 4.882075 1.449318 13 H 4.992014 3.844912 3.917210 4.874079 2.069343 14 H 4.069339 3.238623 2.583250 5.318290 2.105903 15 H 3.809441 2.331875 2.782986 5.706223 2.108617 16 O 2.479838 3.141207 3.046281 3.381629 2.251131 17 H 4.063937 4.570157 4.495855 1.926053 2.885042 18 C 7.270125 7.498995 7.399205 1.501912 5.152650 19 H 7.940999 7.981657 7.879219 2.136179 5.461508 20 H 7.562786 7.803156 7.904251 2.132909 5.650283 21 H 7.562968 8.002110 7.706005 2.128228 5.721040 22 O 5.057834 5.546970 5.478754 1.308754 3.681066 23 O 5.648861 5.535791 5.405661 1.223087 2.936915 24 H 6.483048 6.635220 5.550775 4.091758 4.378078 25 N 5.867836 5.816004 4.842382 3.874409 3.505761 26 H 5.787501 5.681815 4.982002 2.958909 3.119816 27 C 6.717740 6.340389 5.427871 4.986272 4.127414 28 H 7.028126 6.721739 5.594560 5.907413 4.810299 29 H 6.344621 5.704306 4.988818 5.122400 3.597564 30 H 7.682391 7.259089 6.460954 5.179842 4.886576 11 12 13 14 15 11 H 0.000000 12 C 2.125460 0.000000 13 H 2.310325 1.089529 0.000000 14 H 2.715610 1.094575 1.778325 0.000000 15 H 2.952059 1.091476 1.763193 1.780951 0.000000 16 O 2.419080 3.588911 4.316968 3.919839 4.007730 17 H 2.427907 4.310901 4.719826 4.719005 4.943372 18 C 4.201931 6.285441 6.147184 6.708714 7.129155 19 H 4.454194 6.414009 6.096131 6.836287 7.297805 20 H 4.754519 6.858043 6.739940 7.395165 7.598664 21 H 4.813026 6.873617 6.823367 7.159282 7.764082 22 O 3.019054 5.065675 5.317602 5.487608 5.762844 23 O 1.927461 3.921994 3.769782 4.364538 4.818220 24 H 3.868571 4.679794 4.683814 4.244546 5.748850 25 N 3.055842 3.692859 3.673317 3.299878 4.769159 26 H 2.424981 3.560930 3.435220 3.476567 4.644114 27 C 3.792102 3.803689 3.500554 3.319717 4.820593 28 H 4.631838 4.346899 4.183980 3.623466 5.282682 29 H 3.408643 2.986531 2.551400 2.592734 3.936125 30 H 4.392401 4.607597 4.102055 4.272370 5.618533 16 17 18 19 20 16 O 0.000000 17 H 1.589364 0.000000 18 C 4.796489 3.246062 0.000000 19 H 5.512726 4.048751 1.087443 0.000000 20 H 5.112658 3.547970 1.091319 1.787947 0.000000 21 H 5.105836 3.570497 1.092131 1.785284 1.760521 22 O 2.592021 1.007708 2.348406 3.264876 2.598742 23 O 3.402938 2.368846 2.396756 2.540890 3.123367 24 H 4.928923 4.555648 4.812312 4.785475 5.861793 25 N 4.411116 4.202794 4.822163 4.791224 5.814346 26 H 4.013996 3.545604 3.921683 3.874822 4.886510 27 C 5.538454 5.445361 5.855030 5.603959 6.841169 28 H 6.127067 6.196543 6.786013 6.578964 7.795115 29 H 5.361005 5.437975 6.131685 5.889604 7.027623 30 H 6.306444 5.986907 5.806089 5.363932 6.809436 21 22 23 24 25 21 H 0.000000 22 O 2.651507 0.000000 23 O 3.074416 2.235720 0.000000 24 H 4.716169 4.671097 3.504918 0.000000 25 N 4.939808 4.463052 3.059763 1.013907 0.000000 26 H 4.179051 3.699462 2.069117 1.624268 1.016764 27 C 6.085604 5.723735 3.974466 2.045031 1.463567 28 H 6.911563 6.536703 4.960631 2.410074 2.098627 29 H 6.524997 5.826117 3.989948 2.940509 2.095868 30 H 6.049113 6.105726 4.177393 2.449754 2.157295 26 27 28 29 30 26 H 0.000000 27 C 2.054341 0.000000 28 H 2.950063 1.092034 0.000000 29 H 2.412928 1.091829 1.760463 0.000000 30 H 2.461072 1.097242 1.773598 1.771547 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318379 -1.479536 0.123583 2 8 0 -1.810503 0.592784 -1.864267 3 1 0 -1.210193 1.227278 -1.416617 4 1 0 -1.261700 -0.185727 -1.980285 5 6 0 -2.742946 -1.928688 -0.046484 6 1 0 -2.760087 -2.781415 -0.721332 7 1 0 -3.189813 -2.207077 0.910419 8 1 0 -3.322641 -1.111360 -0.479513 9 6 0 2.519128 -0.472431 0.162160 10 7 0 -1.063172 -0.510109 1.009371 11 1 0 -0.099304 -0.180474 1.014753 12 6 0 -2.073321 0.341688 1.604825 13 1 0 -1.590507 0.983256 2.341271 14 1 0 -2.554391 0.967964 0.846905 15 1 0 -2.835868 -0.245153 2.120053 16 8 0 -0.411417 -2.006228 -0.541253 17 1 0 1.138713 -1.666617 -0.452702 18 6 0 4.002206 -0.242638 0.103723 19 1 0 4.271634 0.620087 0.708410 20 1 0 4.525712 -1.131999 0.458625 21 1 0 4.300345 -0.078915 -0.934091 22 8 0 2.138808 -1.546453 -0.481790 23 8 0 1.754233 0.278119 0.751694 24 1 0 0.555404 2.744293 -1.431252 25 7 0 0.026794 2.381827 -0.645633 26 1 0 0.679318 1.830750 -0.093967 27 6 0 -0.509944 3.488303 0.147872 28 1 0 -1.208306 4.068242 -0.459171 29 1 0 -1.068491 3.087427 0.996055 30 1 0 0.255387 4.171451 0.537123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7896068 0.5684780 0.4109182 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.9283817636 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 798.9087040132 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999243 0.018597 0.025787 0.022431 Ang= 4.46 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15228027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2232 1594. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2253 2244. Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -649.941240596 A.U. after 17 cycles NFock= 17 Conv=0.69D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.67D+01 1.83D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.94D+00 3.15D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.80D-02 3.08D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.21D-04 2.94D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.01D-06 2.06D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.66D-08 1.20D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.25D-11 1.01D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.67D-13 7.65D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.58D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 115.12 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27304 -19.23720 -19.22347 -19.19849 -14.45327 Alpha occ. eigenvalues -- -14.41749 -10.42485 -10.39775 -10.31764 -10.30167 Alpha occ. eigenvalues -- -10.29042 -10.28251 -1.21128 -1.15299 -1.11754 Alpha occ. eigenvalues -- -1.07146 -1.03070 -0.98555 -0.85716 -0.84438 Alpha occ. eigenvalues -- -0.80689 -0.76314 -0.70895 -0.67491 -0.61389 Alpha occ. eigenvalues -- -0.58751 -0.58585 -0.58168 -0.57428 -0.56856 Alpha occ. eigenvalues -- -0.56335 -0.56139 -0.53274 -0.50833 -0.50483 Alpha occ. eigenvalues -- -0.49885 -0.49558 -0.48556 -0.48245 -0.47738 Alpha occ. eigenvalues -- -0.46495 -0.46357 -0.45457 -0.43853 -0.40558 Alpha occ. eigenvalues -- -0.37534 -0.36470 -0.35591 -0.34414 -0.33645 Alpha virt. eigenvalues -- 0.07747 0.08987 0.10979 0.13074 0.13891 Alpha virt. eigenvalues -- 0.14873 0.16623 0.17405 0.17925 0.18956 Alpha virt. eigenvalues -- 0.19364 0.19793 0.20341 0.21523 0.22570 Alpha virt. eigenvalues -- 0.22868 0.24538 0.25017 0.26756 0.27143 Alpha virt. eigenvalues -- 0.28417 0.29026 0.31097 0.32684 0.34979 Alpha virt. eigenvalues -- 0.36143 0.37229 0.38223 0.39160 0.39454 Alpha virt. eigenvalues -- 0.40108 0.41574 0.42034 0.42613 0.43525 Alpha virt. eigenvalues -- 0.45901 0.48311 0.48397 0.48898 0.49959 Alpha virt. eigenvalues -- 0.51266 0.51850 0.54065 0.54428 0.56335 Alpha virt. eigenvalues -- 0.56987 0.57698 0.58622 0.60736 0.62499 Alpha virt. eigenvalues -- 0.64156 0.64271 0.65310 0.65493 0.65890 Alpha virt. eigenvalues -- 0.66315 0.66916 0.67632 0.68426 0.69179 Alpha virt. eigenvalues -- 0.69619 0.70485 0.71965 0.73721 0.74931 Alpha virt. eigenvalues -- 0.76673 0.79396 0.80960 0.82590 0.84787 Alpha virt. eigenvalues -- 0.85380 0.86736 0.87876 0.89047 0.91985 Alpha virt. eigenvalues -- 0.92855 0.94685 0.95256 0.98213 1.00410 Alpha virt. eigenvalues -- 1.02706 1.05454 1.06996 1.09383 1.11269 Alpha virt. eigenvalues -- 1.12341 1.13823 1.15517 1.15983 1.19625 Alpha virt. eigenvalues -- 1.21058 1.21736 1.24108 1.25176 1.27112 Alpha virt. eigenvalues -- 1.29218 1.32856 1.34158 1.36095 1.40219 Alpha virt. eigenvalues -- 1.42037 1.43208 1.45573 1.47595 1.48827 Alpha virt. eigenvalues -- 1.48982 1.50981 1.51695 1.52235 1.52488 Alpha virt. eigenvalues -- 1.52869 1.54573 1.55290 1.55850 1.56602 Alpha virt. eigenvalues -- 1.57194 1.58189 1.58270 1.59967 1.60154 Alpha virt. eigenvalues -- 1.60786 1.61569 1.62734 1.63562 1.64652 Alpha virt. eigenvalues -- 1.67226 1.68630 1.70582 1.72061 1.73165 Alpha virt. eigenvalues -- 1.75433 1.78609 1.78898 1.81230 1.81600 Alpha virt. eigenvalues -- 1.82556 1.83951 1.86313 1.86627 1.88861 Alpha virt. eigenvalues -- 1.90263 1.90596 1.91406 1.94190 1.94811 Alpha virt. eigenvalues -- 1.96915 1.97967 2.02100 2.06626 2.09931 Alpha virt. eigenvalues -- 2.10619 2.12664 2.13188 2.14236 2.16496 Alpha virt. eigenvalues -- 2.17142 2.20489 2.24082 2.24375 2.27427 Alpha virt. eigenvalues -- 2.29053 2.30268 2.35328 2.36573 2.38967 Alpha virt. eigenvalues -- 2.41369 2.41949 2.44198 2.44817 2.45064 Alpha virt. eigenvalues -- 2.46768 2.48686 2.49619 2.51640 2.52184 Alpha virt. eigenvalues -- 2.52980 2.54097 2.54957 2.56015 2.57452 Alpha virt. eigenvalues -- 2.58624 2.59462 2.60513 2.61194 2.62349 Alpha virt. eigenvalues -- 2.63442 2.63846 2.65061 2.65733 2.67513 Alpha virt. eigenvalues -- 2.69186 2.72299 2.72834 2.73419 2.75304 Alpha virt. eigenvalues -- 2.79842 2.84465 2.85392 2.87770 2.89734 Alpha virt. eigenvalues -- 2.93231 2.94548 2.94715 2.95945 2.97606 Alpha virt. eigenvalues -- 2.99964 3.01901 3.06728 3.08762 3.12369 Alpha virt. eigenvalues -- 3.13061 3.14976 3.19801 3.21012 3.26361 Alpha virt. eigenvalues -- 3.27592 3.28896 3.30968 3.31403 3.36477 Alpha virt. eigenvalues -- 3.37930 3.40918 3.43259 3.46186 3.51954 Alpha virt. eigenvalues -- 3.55456 3.59765 3.70399 3.74511 3.75618 Alpha virt. eigenvalues -- 3.83660 3.85806 3.86736 3.87698 3.88428 Alpha virt. eigenvalues -- 3.89667 3.90821 3.94690 3.96398 3.99028 Alpha virt. eigenvalues -- 3.99789 4.06848 4.10697 4.22948 4.24407 Alpha virt. eigenvalues -- 4.26140 4.82396 4.91983 4.93399 4.94362 Alpha virt. eigenvalues -- 5.04718 5.06825 5.07589 5.10975 5.21252 Alpha virt. eigenvalues -- 5.24281 5.37827 5.43770 5.71814 5.79034 Alpha virt. eigenvalues -- 5.85706 5.96775 23.88679 23.92982 24.01459 Alpha virt. eigenvalues -- 24.02675 24.04700 24.06745 35.70499 35.73198 Alpha virt. eigenvalues -- 50.00237 50.06034 50.11205 50.13308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.600242 0.023561 -0.001256 -0.002279 0.321850 -0.025868 2 O 0.023561 7.892927 0.322580 0.319697 -0.008546 -0.000137 3 H -0.001256 0.322580 0.391109 -0.041744 0.000641 -0.000010 4 H -0.002279 0.319697 -0.041744 0.472211 -0.000337 0.000426 5 C 0.321850 -0.008546 0.000641 -0.000337 5.074552 0.388622 6 H -0.025868 -0.000137 -0.000010 0.000426 0.388622 0.499885 7 H -0.033644 0.000379 -0.000075 0.000199 0.392897 -0.015942 8 H -0.015531 0.018618 -0.000758 -0.004890 0.375865 -0.014684 9 C 0.003246 -0.000049 0.000154 0.000079 0.000094 -0.000012 10 N 0.365894 -0.005892 0.004364 -0.002625 -0.098016 0.006825 11 H -0.032207 -0.000020 0.000884 0.000814 0.006319 -0.000304 12 C -0.054044 -0.003648 -0.000513 0.000367 -0.001596 0.000279 13 H 0.004624 0.000074 -0.000093 -0.000050 -0.000158 0.000017 14 H 0.000652 0.014118 -0.002872 -0.000343 -0.005763 -0.000129 15 H -0.010591 -0.000006 0.000240 -0.000112 0.005176 0.000275 16 O 0.542477 -0.004668 -0.000563 0.015006 -0.079706 0.009662 17 H -0.011294 0.000138 0.000103 0.000264 0.002202 0.000052 18 C 0.000062 -0.000000 0.000004 -0.000004 0.000001 -0.000000 19 H -0.000003 -0.000000 -0.000002 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 22 O 0.000984 0.000002 -0.000037 0.000246 -0.000133 0.000015 23 O -0.000013 -0.000003 0.000062 -0.000013 0.000012 0.000005 24 H -0.000062 0.001725 -0.004279 0.000161 0.000004 -0.000000 25 N -0.000749 -0.029113 0.066992 0.004034 0.000023 0.000001 26 H 0.001444 0.001901 -0.004893 -0.000158 -0.000029 0.000001 27 C -0.000016 0.000759 -0.005190 0.000014 0.000003 -0.000000 28 H -0.000004 0.000448 -0.002207 0.000005 -0.000000 -0.000000 29 H 0.000077 0.000116 -0.002300 0.000049 0.000008 0.000000 30 H -0.000007 -0.000091 0.001545 -0.000002 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.033644 -0.015531 0.003246 0.365894 -0.032207 -0.054044 2 O 0.000379 0.018618 -0.000049 -0.005892 -0.000020 -0.003648 3 H -0.000075 -0.000758 0.000154 0.004364 0.000884 -0.000513 4 H 0.000199 -0.004890 0.000079 -0.002625 0.000814 0.000367 5 C 0.392897 0.375865 0.000094 -0.098016 0.006319 -0.001596 6 H -0.015942 -0.014684 -0.000012 0.006825 -0.000304 0.000279 7 H 0.522628 -0.016810 0.000000 0.001437 -0.000168 -0.004299 8 H -0.016810 0.497200 0.000002 -0.003538 -0.000295 0.000526 9 C 0.000000 0.000002 4.529401 -0.001065 -0.004187 0.000143 10 N 0.001437 -0.003538 -0.001065 6.689754 0.348471 0.286608 11 H -0.000168 -0.000295 -0.004187 0.348471 0.404316 -0.027921 12 C -0.004299 0.000526 0.000143 0.286608 -0.027921 4.804767 13 H 0.000031 0.000318 -0.000010 -0.018782 -0.010991 0.403050 14 H 0.000532 0.003931 -0.000002 -0.051246 0.002821 0.406033 15 H 0.001467 -0.002162 -0.000008 -0.027589 0.003197 0.406945 16 O 0.001569 0.000135 0.002233 -0.094415 0.001286 0.002585 17 H -0.000156 -0.000140 -0.027277 -0.001997 0.006227 -0.000151 18 C 0.000000 0.000000 0.341003 -0.000120 0.001879 0.000000 19 H -0.000000 -0.000000 -0.037377 0.000007 -0.000078 -0.000000 20 H -0.000000 -0.000000 -0.027656 0.000008 -0.000192 0.000000 21 H -0.000000 -0.000000 -0.024375 0.000004 -0.000033 0.000000 22 O 0.000006 0.000005 0.375827 0.000748 -0.002382 -0.000004 23 O 0.000001 0.000004 0.547117 -0.019620 0.050661 -0.000086 24 H -0.000000 -0.000008 0.000160 -0.000001 -0.000134 0.000007 25 N 0.000002 0.000049 0.000247 0.000258 0.001858 0.000966 26 H 0.000004 -0.000022 -0.002344 0.001350 -0.003615 -0.000943 27 C -0.000000 0.000001 0.000026 -0.000304 0.000244 -0.001005 28 H -0.000000 0.000001 -0.000004 -0.000017 -0.000046 0.000027 29 H 0.000002 -0.000031 0.000008 0.000078 -0.000273 0.000311 30 H 0.000000 0.000001 0.000021 -0.000031 0.000126 0.000129 13 14 15 16 17 18 1 C 0.004624 0.000652 -0.010591 0.542477 -0.011294 0.000062 2 O 0.000074 0.014118 -0.000006 -0.004668 0.000138 -0.000000 3 H -0.000093 -0.002872 0.000240 -0.000563 0.000103 0.000004 4 H -0.000050 -0.000343 -0.000112 0.015006 0.000264 -0.000004 5 C -0.000158 -0.005763 0.005176 -0.079706 0.002202 0.000001 6 H 0.000017 -0.000129 0.000275 0.009662 0.000052 -0.000000 7 H 0.000031 0.000532 0.001467 0.001569 -0.000156 0.000000 8 H 0.000318 0.003931 -0.002162 0.000135 -0.000140 0.000000 9 C -0.000010 -0.000002 -0.000008 0.002233 -0.027277 0.341003 10 N -0.018782 -0.051246 -0.027589 -0.094415 -0.001997 -0.000120 11 H -0.010991 0.002821 0.003197 0.001286 0.006227 0.001879 12 C 0.403050 0.406033 0.406945 0.002585 -0.000151 0.000000 13 H 0.525652 -0.026620 -0.020238 -0.000237 -0.000009 -0.000004 14 H -0.026620 0.549013 -0.033952 0.000193 -0.000016 -0.000000 15 H -0.020238 -0.033952 0.541355 -0.000115 -0.000003 -0.000000 16 O -0.000237 0.000193 -0.000115 8.034668 0.085996 0.000047 17 H -0.000009 -0.000016 -0.000003 0.085996 0.335975 0.005047 18 C -0.000004 -0.000000 -0.000000 0.000047 0.005047 4.968141 19 H 0.000001 0.000000 0.000000 0.000013 -0.000271 0.396469 20 H -0.000000 0.000000 0.000000 0.000005 -0.000111 0.391853 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000222 0.389870 22 O 0.000005 0.000001 0.000001 -0.034852 0.297127 -0.087326 23 O 0.000163 -0.000083 -0.000056 -0.001232 0.005021 -0.071576 24 H -0.000001 -0.000074 -0.000002 0.000006 0.000017 0.000056 25 N -0.000224 -0.000173 0.000080 -0.000013 0.000040 -0.000021 26 H 0.000411 -0.000268 0.000044 -0.000176 -0.000185 -0.000772 27 C -0.000411 0.000373 0.000044 0.000002 0.000001 0.000007 28 H 0.000013 0.000176 -0.000013 0.000000 -0.000000 -0.000000 29 H 0.001842 -0.001177 0.000110 0.000001 0.000003 0.000003 30 H -0.000056 0.000102 -0.000002 0.000000 -0.000001 -0.000003 19 20 21 22 23 24 1 C -0.000003 0.000003 -0.000006 0.000984 -0.000013 -0.000062 2 O -0.000000 0.000000 0.000000 0.000002 -0.000003 0.001725 3 H -0.000002 0.000000 -0.000001 -0.000037 0.000062 -0.004279 4 H -0.000000 -0.000000 -0.000000 0.000246 -0.000013 0.000161 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000012 0.000004 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000006 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000004 -0.000008 9 C -0.037377 -0.027656 -0.024375 0.375827 0.547117 0.000160 10 N 0.000007 0.000008 0.000004 0.000748 -0.019620 -0.000001 11 H -0.000078 -0.000192 -0.000033 -0.002382 0.050661 -0.000134 12 C -0.000000 0.000000 0.000000 -0.000004 -0.000086 0.000007 13 H 0.000001 -0.000000 0.000000 0.000005 0.000163 -0.000001 14 H 0.000000 0.000000 -0.000000 0.000001 -0.000083 -0.000074 15 H 0.000000 0.000000 0.000000 0.000001 -0.000056 -0.000002 16 O 0.000013 0.000005 0.000008 -0.034852 -0.001232 0.000006 17 H -0.000271 -0.000111 -0.000222 0.297127 0.005021 0.000017 18 C 0.396469 0.391853 0.389870 -0.087326 -0.071576 0.000056 19 H 0.514657 -0.016540 -0.015403 0.004475 0.008404 -0.000003 20 H -0.016540 0.507635 -0.016718 0.004296 0.001573 -0.000000 21 H -0.015403 -0.016718 0.507444 0.003153 0.000800 -0.000001 22 O 0.004475 0.004296 0.003153 7.852195 -0.079890 -0.000022 23 O 0.008404 0.001573 0.000800 -0.079890 7.975453 0.000040 24 H -0.000003 -0.000000 -0.000001 -0.000022 0.000040 0.482506 25 N -0.000021 -0.000002 0.000035 -0.000015 -0.009066 0.366670 26 H 0.000308 0.000075 -0.000197 0.000322 0.027130 -0.028173 27 C -0.000001 -0.000000 -0.000001 -0.000000 -0.000001 -0.039697 28 H -0.000000 -0.000000 0.000000 0.000000 -0.000029 -0.006451 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000105 0.008863 30 H 0.000002 -0.000000 0.000000 0.000000 0.000031 -0.006042 25 26 27 28 29 30 1 C -0.000749 0.001444 -0.000016 -0.000004 0.000077 -0.000007 2 O -0.029113 0.001901 0.000759 0.000448 0.000116 -0.000091 3 H 0.066992 -0.004893 -0.005190 -0.002207 -0.002300 0.001545 4 H 0.004034 -0.000158 0.000014 0.000005 0.000049 -0.000002 5 C 0.000023 -0.000029 0.000003 -0.000000 0.000008 -0.000000 6 H 0.000001 0.000001 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000002 0.000004 -0.000000 -0.000000 0.000002 0.000000 8 H 0.000049 -0.000022 0.000001 0.000001 -0.000031 0.000001 9 C 0.000247 -0.002344 0.000026 -0.000004 0.000008 0.000021 10 N 0.000258 0.001350 -0.000304 -0.000017 0.000078 -0.000031 11 H 0.001858 -0.003615 0.000244 -0.000046 -0.000273 0.000126 12 C 0.000966 -0.000943 -0.001005 0.000027 0.000311 0.000129 13 H -0.000224 0.000411 -0.000411 0.000013 0.001842 -0.000056 14 H -0.000173 -0.000268 0.000373 0.000176 -0.001177 0.000102 15 H 0.000080 0.000044 0.000044 -0.000013 0.000110 -0.000002 16 O -0.000013 -0.000176 0.000002 0.000000 0.000001 0.000000 17 H 0.000040 -0.000185 0.000001 -0.000000 0.000003 -0.000001 18 C -0.000021 -0.000772 0.000007 -0.000000 0.000003 -0.000003 19 H -0.000021 0.000308 -0.000001 -0.000000 -0.000000 0.000002 20 H -0.000002 0.000075 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000035 -0.000197 -0.000001 0.000000 -0.000000 0.000000 22 O -0.000015 0.000322 -0.000000 0.000000 -0.000001 0.000000 23 O -0.009066 0.027130 -0.000001 -0.000029 0.000105 0.000031 24 H 0.366670 -0.028173 -0.039697 -0.006451 0.008863 -0.006042 25 N 6.610307 0.352897 0.290467 -0.029987 -0.035745 -0.034148 26 H 0.352897 0.473758 -0.041280 0.008243 -0.006022 -0.007716 27 C 0.290467 -0.041280 4.781353 0.408088 0.407212 0.417446 28 H -0.029987 0.008243 0.408088 0.551903 -0.024268 -0.033173 29 H -0.035745 -0.006022 0.407212 -0.024268 0.566201 -0.035127 30 H -0.034148 -0.007716 0.417446 -0.033173 -0.035127 0.585830 Mulliken charges: 1 1 C 0.322458 2 O -0.544870 3 H 0.278114 4 H 0.238988 5 C -0.373986 6 H 0.151022 7 H 0.149941 8 H 0.162213 9 C 0.324605 10 N -0.380546 11 H 0.253744 12 C -0.218533 13 H 0.141684 14 H 0.144773 15 H 0.135916 16 O -0.479913 17 H 0.303618 18 C -0.334614 19 H 0.145364 20 H 0.155769 21 H 0.155641 22 O -0.334747 23 O -0.434916 24 H 0.224737 25 N -0.555650 26 H 0.228902 27 C -0.218131 28 H 0.127296 29 H 0.119957 30 H 0.111166 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322458 2 O -0.027768 5 C 0.089190 9 C 0.324605 10 N -0.126802 12 C 0.203840 16 O -0.479913 18 C 0.122160 22 O -0.031129 23 O -0.434916 25 N -0.102012 27 C 0.140288 APT charges: 1 1 C 1.292155 2 O -0.794429 3 H 0.492256 4 H 0.289117 5 C -0.121973 6 H 0.038456 7 H 0.019415 8 H 0.062794 9 C 1.386616 10 N -0.863100 11 H 0.374006 12 C 0.359541 13 H 0.013266 14 H -0.015966 15 H -0.015042 16 O -1.172838 17 H 0.722744 18 C -0.116183 19 H 0.024966 20 H 0.036353 21 H 0.037246 22 O -1.030641 23 O -1.056622 24 H 0.149133 25 N -0.602663 26 H 0.257908 27 C 0.355044 28 H -0.023781 29 H -0.017807 30 H -0.079972 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.292155 2 O -0.013055 5 C -0.001308 9 C 1.386616 10 N -0.489094 12 C 0.341800 16 O -1.172838 18 C -0.017619 22 O -0.307897 23 O -1.056622 25 N -0.195622 27 C 0.233484 Electronic spatial extent (au): = 3000.1211 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2906 Y= 2.4229 Z= 2.8911 Tot= 3.9868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4399 YY= -72.7005 ZZ= -77.7736 XY= 5.8294 XZ= -9.6854 YZ= -1.8287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5314 YY= -0.7292 ZZ= -5.8023 XY= 5.8294 XZ= -9.6854 YZ= -1.8287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.8151 YYY= 32.6476 ZZZ= 3.3522 XYY= -7.4081 XXY= -13.6210 XXZ= 18.2069 XZZ= 9.6108 YZZ= -0.8267 YYZ= -0.7100 XYZ= -12.3688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1850.1926 YYYY= -1315.6675 ZZZZ= -464.3427 XXXY= 16.0204 XXXZ= -30.5687 YYYX= 10.1752 YYYZ= -34.0515 ZZZX= -34.8653 ZZZY= 9.9364 XXYY= -550.6907 XXZZ= -427.4176 YYZZ= -293.7519 XXYZ= -5.6518 YYXZ= 3.9827 ZZXY= 15.0519 N-N= 7.989087040132D+02 E-N=-3.121336260822D+03 KE= 6.477496387660D+02 Exact polarizability: 127.685 0.191 116.623 -6.470 14.417 101.044 Approx polarizability: 109.881 -4.270 108.715 -6.356 14.978 100.355 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638505 -0.000208098 0.001894800 2 8 -0.000006730 0.000137086 0.000085057 3 1 -0.000236635 0.000010261 -0.000013620 4 1 -0.000247261 0.000328118 -0.001314617 5 6 0.000208947 -0.000117240 -0.000224486 6 1 0.000044021 0.000015479 0.000045940 7 1 -0.000010105 0.000140031 0.000003603 8 1 -0.000095390 0.000451924 -0.000179137 9 6 0.000088613 0.000529036 0.000441057 10 7 0.000152174 -0.000605011 0.000078671 11 1 0.000016688 0.000062100 -0.000016228 12 6 -0.000057756 0.000218099 0.000244122 13 1 -0.000030470 -0.000053746 0.000029685 14 1 0.000191946 0.000021126 -0.000146351 15 1 0.000029423 -0.000041597 0.000003339 16 8 0.000689053 -0.000318697 -0.000467862 17 1 0.000364050 0.000062156 0.000089998 18 6 0.000001437 0.000007908 -0.000049349 19 1 0.000008688 0.000008198 0.000005195 20 1 0.000008920 0.000008242 0.000011788 21 1 -0.000002233 0.000019856 0.000003828 22 8 -0.000324293 -0.000149673 -0.000148101 23 8 -0.000039835 -0.000733042 -0.000191280 24 1 -0.000147090 0.000270001 0.000049698 25 7 0.000005990 -0.000116384 0.000047108 26 1 -0.000182085 0.000247634 -0.000073335 27 6 0.000191618 -0.000026050 -0.000219773 28 1 -0.000029765 -0.000035939 -0.000039341 29 1 0.000061874 -0.000075577 0.000007064 30 1 -0.000015290 -0.000056198 0.000042528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894800 RMS 0.000323890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006370092 RMS 0.001319365 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00052 0.00124 0.00131 0.00186 Eigenvalues --- 0.00216 0.00345 0.00428 0.00496 0.00630 Eigenvalues --- 0.00777 0.00898 0.01473 0.01736 0.01851 Eigenvalues --- 0.02144 0.02302 0.02455 0.02758 0.02951 Eigenvalues --- 0.03160 0.03846 0.04224 0.04778 0.04947 Eigenvalues --- 0.05101 0.05402 0.05441 0.05571 0.05696 Eigenvalues --- 0.06116 0.06249 0.07867 0.09475 0.10497 Eigenvalues --- 0.11876 0.12327 0.12455 0.12925 0.12991 Eigenvalues --- 0.13285 0.13370 0.13778 0.13885 0.14486 Eigenvalues --- 0.14927 0.17291 0.17530 0.17630 0.18012 Eigenvalues --- 0.19888 0.20567 0.22284 0.24554 0.27049 Eigenvalues --- 0.27711 0.32418 0.33253 0.33456 0.33986 Eigenvalues --- 0.34164 0.34262 0.34430 0.34471 0.34785 Eigenvalues --- 0.34832 0.34888 0.35509 0.35566 0.37246 Eigenvalues --- 0.38413 0.39085 0.42374 0.43190 0.45169 Eigenvalues --- 0.45734 0.47508 0.50221 0.52402 0.55246 Eigenvalues --- 0.77283 0.83052 1.26581 2.32649 RFO step: Lambda=-4.35561664D-05 EMin= 1.68506913D-04 Quintic linear search produced a step of -0.87490. Iteration 1 RMS(Cart)= 0.13614776 RMS(Int)= 0.01053543 Iteration 2 RMS(Cart)= 0.05865851 RMS(Int)= 0.00127740 Iteration 3 RMS(Cart)= 0.00247210 RMS(Int)= 0.00068844 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00068844 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84091 -0.00027 0.00111 -0.00047 0.00064 2.84156 R2 2.52796 -0.00009 0.00119 -0.00005 0.00114 2.52910 R3 2.34660 0.00102 -0.00124 0.00035 -0.00091 2.34570 R4 1.85477 0.00041 0.00262 -0.00080 0.00182 1.85659 R5 1.81328 -0.00017 -0.00167 0.00001 -0.00166 1.81162 R6 3.51384 0.00053 -0.02960 0.01002 -0.01958 3.49426 R7 2.05525 -0.00004 0.00010 -0.00006 0.00004 2.05529 R8 2.06392 -0.00004 0.00059 -0.00043 0.00016 2.06407 R9 2.06282 0.00045 0.00077 0.00066 0.00143 2.06425 R10 2.83820 0.00003 0.00000 -0.00008 -0.00008 2.83813 R11 2.47319 -0.00033 0.00030 0.00004 0.00035 2.47354 R12 2.31130 -0.00044 -0.00012 -0.00011 -0.00021 2.31109 R13 1.92505 0.00004 -0.00112 0.00048 -0.00065 1.92440 R14 2.73881 0.00005 0.00140 0.00011 0.00151 2.74033 R15 2.05891 -0.00003 -0.00001 -0.00004 -0.00005 2.05886 R16 2.06845 0.00001 -0.00099 0.00009 -0.00090 2.06755 R17 2.06259 0.00001 0.00033 -0.00025 0.00008 2.06268 R18 3.00346 -0.00044 -0.00502 0.00051 -0.00451 2.99895 R19 1.90429 -0.00074 0.00119 -0.00029 0.00089 1.90518 R20 2.05497 0.00001 -0.00002 0.00010 0.00008 2.05505 R21 2.06229 0.00000 0.00024 -0.00087 -0.00063 2.06166 R22 2.06383 -0.00000 -0.00023 0.00081 0.00057 2.06440 R23 3.91006 0.00145 0.01815 0.00521 0.02338 3.93344 R24 1.91601 0.00003 -0.00010 0.00002 -0.00008 1.91592 R25 1.92141 0.00111 -0.00030 -0.00006 -0.00041 1.92100 R26 2.76574 -0.00034 0.00067 -0.00022 0.00045 2.76619 R27 2.06365 0.00002 0.00005 0.00007 0.00012 2.06376 R28 2.06326 0.00001 -0.00020 -0.00031 -0.00051 2.06275 R29 2.07349 -0.00003 -0.00054 0.00006 -0.00047 2.07301 A1 2.06257 0.00026 -0.00358 0.00130 -0.00228 2.06030 A2 2.09997 0.00047 0.00182 -0.00094 0.00089 2.10085 A3 2.12063 -0.00072 0.00173 -0.00034 0.00139 2.12202 A4 1.80269 0.00099 0.00454 0.00280 0.00734 1.81003 A5 1.89587 0.00002 0.00051 -0.00010 0.00042 1.89629 A6 1.94416 0.00002 -0.00444 0.00400 -0.00043 1.94373 A7 1.90117 -0.00032 0.00174 -0.00445 -0.00271 1.89846 A8 1.91489 0.00007 -0.00216 0.00076 -0.00140 1.91349 A9 1.90979 0.00012 0.00620 -0.00065 0.00557 1.91535 A10 1.89772 0.00008 -0.00165 0.00034 -0.00131 1.89640 A11 1.97509 0.00112 0.00111 0.00085 0.00191 1.97700 A12 2.14409 0.00103 0.00034 -0.00005 0.00024 2.14433 A13 2.16400 -0.00215 -0.00146 -0.00083 -0.00220 2.16180 A14 2.00259 -0.00009 0.00288 -0.00109 0.00188 2.00447 A15 2.17122 0.00029 0.00372 -0.00006 0.00376 2.17498 A16 2.05683 -0.00020 0.00384 -0.00089 0.00304 2.05987 A17 1.89118 0.00006 -0.00019 0.00016 -0.00003 1.89115 A18 1.93704 -0.00030 -0.00035 0.00130 0.00095 1.93799 A19 1.94431 -0.00000 -0.00196 -0.00035 -0.00230 1.94200 A20 1.90274 0.00007 0.00372 -0.00026 0.00346 1.90620 A21 1.88296 -0.00001 -0.00136 -0.00052 -0.00188 1.88109 A22 1.90438 0.00018 0.00022 -0.00038 -0.00016 1.90423 A23 2.20420 -0.00253 -0.00084 0.00519 0.00437 2.20857 A24 1.92240 -0.00000 -0.00035 -0.00028 -0.00064 1.92176 A25 1.91383 0.00002 -0.00105 0.00530 0.00424 1.91807 A26 1.90654 0.00000 0.00121 -0.00485 -0.00364 1.90290 A27 1.92501 -0.00001 -0.00078 0.00360 0.00281 1.92782 A28 1.91967 -0.00001 0.00094 -0.00434 -0.00341 1.91626 A29 1.87575 0.00001 0.00006 0.00054 0.00060 1.87635 A30 1.95202 -0.00401 -0.00392 -0.00198 -0.00579 1.94623 A31 2.19983 -0.00195 -0.03727 -0.01891 -0.05613 2.14370 A32 1.82093 -0.00130 0.03480 -0.01536 0.01984 1.84077 A33 1.89164 0.00295 0.01794 -0.00605 0.01268 1.90432 A34 2.03784 -0.00053 -0.03611 0.01854 -0.02014 2.01770 A35 1.85415 0.00036 0.00581 0.00211 0.00813 1.86228 A36 1.91881 0.00100 -0.00256 -0.00074 -0.00183 1.91697 A37 1.92937 -0.00231 -0.01482 -0.00044 -0.01475 1.91463 A38 1.91201 -0.00004 0.00074 0.00021 0.00095 1.91296 A39 1.90839 -0.00013 -0.00174 0.00019 -0.00155 1.90683 A40 1.99022 0.00004 -0.00145 -0.00003 -0.00148 1.98874 A41 1.87514 0.00007 0.00116 0.00024 0.00140 1.87654 A42 1.88874 0.00005 0.00237 -0.00013 0.00224 1.89098 A43 1.88581 0.00001 -0.00092 -0.00047 -0.00138 1.88443 A44 3.14177 0.00288 0.00851 0.01127 0.01988 3.16165 A45 3.21711 -0.00003 0.00437 -0.01005 -0.00567 3.21143 A46 2.89744 0.00637 0.12434 -0.04382 0.07893 2.97637 A47 3.06402 -0.00011 0.02918 -0.00141 0.02781 3.09183 A48 3.24504 -0.00493 -0.01313 0.00749 -0.00553 3.23951 A49 3.27861 -0.00190 -0.27210 -0.02154 -0.29411 2.98450 D1 -3.04269 -0.00006 -0.03592 0.02010 -0.01582 -3.05851 D2 -0.93164 0.00006 -0.04105 0.02349 -0.01756 -0.94919 D3 1.16155 -0.00004 -0.04471 0.02351 -0.02120 1.14035 D4 0.09305 0.00008 -0.04019 0.02575 -0.01444 0.07861 D5 2.20410 0.00020 -0.04531 0.02914 -0.01618 2.18792 D6 -1.98590 0.00011 -0.04898 0.02916 -0.01982 -2.00572 D7 -3.03759 0.00000 0.00043 0.01364 0.01407 -3.02353 D8 -0.24741 -0.00003 0.03716 0.00684 0.04400 -0.20342 D9 0.10993 -0.00015 0.00475 0.00792 0.01267 0.12259 D10 2.90011 -0.00019 0.04148 0.00112 0.04260 2.94271 D11 -3.11615 -0.00151 0.04704 -0.03161 0.01543 -3.10072 D12 0.01939 -0.00135 0.04260 -0.02576 0.01685 0.03624 D13 1.41705 -0.00026 -0.15993 0.07217 -0.08841 1.32864 D14 -0.54137 -0.00115 -0.19589 0.07907 -0.11661 -0.65798 D15 -2.74389 -0.00079 -0.16195 0.06899 -0.09253 -2.83642 D16 -3.07432 -0.00005 -0.02012 0.06988 0.04975 -3.02457 D17 -0.95278 -0.00005 -0.02200 0.07761 0.05561 -0.89717 D18 1.09862 -0.00003 -0.02183 0.07850 0.05666 1.15528 D19 0.07112 0.00005 -0.02051 0.07659 0.05608 0.12720 D20 2.19267 0.00004 -0.02239 0.08432 0.06194 2.25460 D21 -2.03913 0.00006 -0.02222 0.08521 0.06299 -1.97614 D22 -3.11228 -0.00355 -0.00827 0.01565 0.00743 -3.10485 D23 0.02541 -0.00364 -0.00787 0.00885 0.00104 0.02645 D24 1.66389 -0.00324 0.14195 -0.06717 0.07483 1.73872 D25 -1.47344 -0.00314 0.14151 -0.05973 0.08182 -1.39161 D26 3.06649 -0.00002 -0.01632 -0.01108 -0.02740 3.03909 D27 -1.12806 -0.00007 -0.01207 -0.01052 -0.02259 -1.15065 D28 0.99778 -0.00005 -0.01339 -0.01034 -0.02373 0.97406 D29 -0.43650 -0.00003 0.02130 -0.01810 0.00320 -0.43330 D30 1.65214 -0.00008 0.02555 -0.01754 0.00800 1.66015 D31 -2.50520 -0.00006 0.02423 -0.01735 0.00687 -2.49833 D32 -0.22059 -0.00309 -0.09447 0.02380 -0.07066 -0.29125 D33 1.27343 -0.00120 0.10625 -0.01407 0.08891 1.36233 D34 -0.60955 -0.00292 -0.04431 0.00600 -0.04006 -0.64961 D35 -2.80288 -0.00048 0.03874 -0.01898 0.02494 -2.77794 D36 -0.96829 0.00101 -0.01071 0.01490 0.00372 -0.96457 D37 1.08239 0.00100 -0.00990 0.01542 0.00506 1.08745 D38 -3.08777 0.00095 -0.01332 0.01494 0.00115 -3.08662 D39 1.10068 -0.00029 0.00807 0.00689 0.01450 1.11518 D40 -3.13182 -0.00030 0.00889 0.00742 0.01583 -3.11599 D41 -1.01879 -0.00035 0.00546 0.00693 0.01192 -1.00687 D42 -3.14094 -0.00063 0.00488 0.00876 0.01458 -3.12637 D43 -1.09026 -0.00064 0.00570 0.00928 0.01591 -1.07435 D44 1.02276 -0.00069 0.00227 0.00880 0.01200 1.03476 Item Value Threshold Converged? Maximum Force 0.006370 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.809978 0.001800 NO RMS Displacement 0.168264 0.001200 NO Predicted change in Energy=-4.992177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203794 -1.534650 0.121273 2 8 0 -2.249497 0.703728 -1.704528 3 1 0 -1.538123 1.268201 -1.329615 4 1 0 -1.772928 -0.020545 -2.113613 5 6 0 -2.613933 -2.034403 -0.029815 6 1 0 -2.617378 -2.855523 -0.743014 7 1 0 -3.019566 -2.375954 0.925087 8 1 0 -3.237812 -1.219026 -0.402879 9 6 0 2.580317 -0.368214 0.075760 10 7 0 -0.967590 -0.583200 1.032374 11 1 0 -0.022382 -0.204424 1.020362 12 6 0 -1.996523 0.174531 1.717930 13 1 0 -1.518059 0.798529 2.472057 14 1 0 -2.546321 0.811965 1.019035 15 1 0 -2.700083 -0.485330 2.228814 16 8 0 -0.293530 -2.002481 -0.581118 17 1 0 1.245715 -1.622997 -0.508946 18 6 0 4.051738 -0.075765 0.004971 19 1 0 4.293401 0.779948 0.631056 20 1 0 4.620044 -0.951865 0.320764 21 1 0 4.323322 0.135944 -1.031772 22 8 0 2.241663 -1.470364 -0.543843 23 8 0 1.785105 0.363514 0.648375 24 1 0 0.208265 2.803477 -1.529778 25 7 0 -0.157567 2.331213 -0.710601 26 1 0 0.588173 1.736701 -0.358753 27 6 0 -0.525361 3.316288 0.307770 28 1 0 -1.337078 3.944081 -0.065951 29 1 0 -0.893252 2.796983 1.194608 30 1 0 0.301439 3.968103 0.615875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.072032 0.000000 3 H 3.173771 0.982467 0.000000 4 H 2.758830 0.958665 1.526647 0.000000 5 C 1.503686 3.230300 3.708643 3.017471 0.000000 6 H 2.118943 3.705147 4.302788 3.260175 1.087614 7 H 2.156604 4.122175 4.534118 4.041752 1.092261 8 H 2.124049 2.523498 3.151837 2.551246 1.092356 9 C 3.960068 5.257907 4.649138 4.885179 5.455966 10 N 1.338340 3.284829 3.054863 3.295814 2.438171 11 H 1.993388 3.634530 3.160457 3.594444 3.341831 12 C 2.469622 3.472356 3.270133 3.843015 2.883608 13 H 3.326961 4.241209 3.830628 4.665213 3.935201 14 H 2.848676 2.741826 2.596299 3.332370 3.034216 15 H 2.789567 4.133772 4.133696 4.464562 2.740155 16 O 1.241289 3.522985 3.578634 2.909507 2.385209 17 H 2.530824 4.365726 4.096617 3.775581 3.910972 18 C 5.455500 6.575375 5.902026 6.198240 6.947563 19 H 5.986351 6.947682 6.171653 6.706292 7.487896 20 H 5.856323 7.350741 6.750961 6.903886 7.322924 21 H 5.888073 6.631511 5.977229 6.193475 7.337563 22 O 3.509655 5.122926 4.733282 4.547866 4.915198 23 O 3.579717 4.682938 3.971744 4.520584 5.055836 24 H 4.851724 3.237294 2.333883 3.498726 5.798256 25 N 4.090415 2.830683 1.849083 3.179402 5.055274 26 H 3.760759 3.306133 2.383947 3.426696 4.958115 27 C 4.901699 3.721217 2.810939 4.307432 5.753780 28 H 5.483549 3.743972 2.966075 4.483429 6.113422 29 H 4.473424 3.824409 3.020718 4.433578 5.272783 30 H 5.726312 4.748441 3.802420 5.259507 6.704207 6 7 8 9 10 6 H 0.000000 7 H 1.781657 0.000000 8 H 1.782905 1.774713 0.000000 9 C 5.820063 6.009249 5.899458 0.000000 10 N 3.322236 2.726918 2.760097 3.680893 0.000000 11 H 4.107533 3.702396 3.659785 2.773651 1.018349 12 C 3.952585 2.860103 2.825001 4.892725 1.450119 13 H 4.989717 3.837315 3.910670 4.888784 2.069995 14 H 4.069439 3.224223 2.573892 5.344624 2.106907 15 H 3.802159 2.318670 2.784469 5.703682 2.107743 16 O 2.480758 3.136784 3.051945 3.370655 2.252126 17 H 4.061699 4.562457 4.502938 1.922895 2.890599 18 C 7.263859 7.492718 7.389920 1.501871 5.148466 19 H 7.928657 7.970299 7.860286 2.135717 5.449519 20 H 7.558824 7.794670 7.895628 2.135688 5.644817 21 H 7.563437 8.003558 7.707283 2.125763 5.724650 22 O 5.056542 5.537001 5.487047 1.308942 3.683860 23 O 5.628501 5.537700 5.370220 1.222978 2.936163 24 H 6.373973 6.578128 5.415337 4.273641 4.406455 25 N 5.740553 5.746645 4.710286 3.924446 3.491118 26 H 5.613531 5.619427 4.834918 2.930548 3.120509 27 C 6.600904 6.245299 5.332118 4.824378 3.990818 28 H 6.952136 6.614814 5.512167 5.827688 4.673234 29 H 6.219149 5.599387 4.917037 4.830732 3.384891 30 H 7.545061 7.167409 6.361640 4.928353 4.743234 11 12 13 14 15 11 H 0.000000 12 C 2.127778 0.000000 13 H 2.313089 1.089500 0.000000 14 H 2.720904 1.094099 1.780106 0.000000 15 H 2.951161 1.091521 1.762000 1.780501 0.000000 16 O 2.423071 3.595162 4.320533 3.944193 3.998621 17 H 2.441147 4.324602 4.731660 4.758497 4.935477 18 C 4.200717 6.291131 6.154148 6.734298 7.120415 19 H 4.443707 6.411784 6.096121 6.850792 7.284407 20 H 4.753969 6.855640 6.735595 7.413195 7.579088 21 H 4.817909 6.892227 6.843798 7.201028 7.768245 22 O 3.029066 5.077747 5.327197 5.529593 5.751415 23 O 1.930786 3.934510 3.798150 4.370326 4.830656 24 H 3.950175 4.724410 4.797363 4.248565 5.779425 25 N 3.073103 3.732398 3.785415 3.317514 4.799736 26 H 2.458191 3.665193 3.651008 3.546616 4.737674 27 C 3.627147 3.744797 3.465357 3.295726 4.782482 28 H 4.485376 4.222156 4.045830 3.528401 5.171404 29 H 3.130051 2.892806 2.452769 2.589162 3.886875 30 H 4.204575 4.570158 4.099047 4.270068 5.607475 16 17 18 19 20 16 O 0.000000 17 H 1.586976 0.000000 18 C 4.789268 3.245274 0.000000 19 H 5.500111 4.045015 1.087488 0.000000 20 H 5.104938 3.539058 1.090986 1.789456 0.000000 21 H 5.107962 3.583140 1.092435 1.783433 1.760888 22 O 2.590703 1.008180 2.349995 3.264035 2.583231 23 O 3.380874 2.361473 2.396781 2.542689 3.142360 24 H 4.924326 4.659621 5.041604 5.045019 6.082014 25 N 4.337759 4.200671 4.901411 4.900774 5.887944 26 H 3.848159 3.426732 3.926017 3.952698 4.893477 27 C 5.397516 5.310393 5.705046 5.455090 6.685245 28 H 6.059372 6.153000 6.723356 6.496141 7.720566 29 H 5.152448 5.197451 5.841305 5.593514 6.724128 30 H 6.118387 5.780768 5.548947 5.108848 6.553132 21 22 23 24 25 21 H 0.000000 22 O 2.674248 0.000000 23 O 3.052413 2.234488 0.000000 24 H 4.929244 4.834510 3.631005 0.000000 25 N 5.000073 4.498454 3.081011 1.013863 0.000000 26 H 4.119068 3.612970 2.081489 1.629000 1.016547 27 C 5.951361 5.594078 3.764724 2.043958 1.463805 28 H 6.890199 6.507839 4.804035 2.414922 2.099562 29 H 6.265026 5.573163 3.659746 2.938649 2.094754 30 H 5.794457 5.889511 3.898127 2.443125 2.156302 26 27 28 29 30 26 H 0.000000 27 C 2.044335 0.000000 28 H 2.943611 1.092096 0.000000 29 H 2.394107 1.091560 1.761200 0.000000 30 H 2.451789 1.096991 1.774881 1.770238 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228264 -1.508053 0.113272 2 8 0 -2.222118 0.735219 -1.735339 3 1 0 -1.506597 1.291380 -1.355922 4 1 0 -1.751848 0.001906 -2.135511 5 6 0 -2.643849 -1.988171 -0.050071 6 1 0 -2.651730 -2.813036 -0.758900 7 1 0 -3.064405 -2.318601 0.902285 8 1 0 -3.251868 -1.165903 -0.434035 9 6 0 2.572657 -0.396749 0.101607 10 7 0 -0.987848 -0.555161 1.021761 11 1 0 -0.037164 -0.190170 1.017740 12 6 0 -2.012810 0.221107 1.692363 13 1 0 -1.533279 0.842225 2.448188 14 1 0 -2.545923 0.862603 0.984318 15 1 0 -2.731206 -0.425709 2.199269 16 8 0 -0.317566 -1.992831 -0.576958 17 1 0 1.226185 -1.635266 -0.490519 18 6 0 4.048832 -0.126007 0.044838 19 1 0 4.296310 0.729525 0.668896 20 1 0 4.601007 -1.008501 0.371269 21 1 0 4.334335 0.076088 -0.990082 22 8 0 2.224557 -1.497249 -0.515688 23 8 0 1.782187 0.349521 0.661887 24 1 0 0.263909 2.800115 -1.545741 25 7 0 -0.117325 2.337671 -0.727986 26 1 0 0.615966 1.734363 -0.365119 27 6 0 -0.481447 3.333509 0.281196 28 1 0 -1.279991 3.970929 -0.104417 29 1 0 -0.866134 2.824428 1.166836 30 1 0 0.351451 3.974966 0.594569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8105340 0.5518672 0.4074044 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.6931610504 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.6734468249 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999932 0.004772 0.006988 0.008063 Ang= 1.34 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999617 -0.014033 -0.019031 -0.014409 Ang= -3.17 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15336363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 2261 1720. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 4.81D-15 for 2253 1716. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941628811 A.U. after 15 cycles NFock= 15 Conv=0.64D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.67D+01 1.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.83D+00 3.29D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.71D-02 3.24D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.37D-04 2.91D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.11D-06 1.94D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.66D-08 1.13D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.10D-11 1.17D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.54D-13 8.56D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.50D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 115.08 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27223 -19.23637 -19.22071 -19.20137 -14.45197 Alpha occ. eigenvalues -- -14.41769 -10.42428 -10.39556 -10.31600 -10.30119 Alpha occ. eigenvalues -- -10.29025 -10.28068 -1.21073 -1.15008 -1.11671 Alpha occ. eigenvalues -- -1.07387 -1.02875 -0.98581 -0.85672 -0.84275 Alpha occ. eigenvalues -- -0.80545 -0.76240 -0.70772 -0.67346 -0.61288 Alpha occ. eigenvalues -- -0.58762 -0.58561 -0.58237 -0.57301 -0.56794 Alpha occ. eigenvalues -- -0.56262 -0.56011 -0.53219 -0.50686 -0.50390 Alpha occ. eigenvalues -- -0.49791 -0.49507 -0.48442 -0.48142 -0.47715 Alpha occ. eigenvalues -- -0.46308 -0.46122 -0.45451 -0.44147 -0.40511 Alpha occ. eigenvalues -- -0.37415 -0.36659 -0.35382 -0.34258 -0.33664 Alpha virt. eigenvalues -- 0.07783 0.09235 0.11020 0.13170 0.13873 Alpha virt. eigenvalues -- 0.14544 0.16558 0.17521 0.18004 0.18967 Alpha virt. eigenvalues -- 0.19635 0.19937 0.20366 0.21661 0.22412 Alpha virt. eigenvalues -- 0.23530 0.24125 0.25079 0.26386 0.26949 Alpha virt. eigenvalues -- 0.28459 0.28945 0.31190 0.33147 0.34851 Alpha virt. eigenvalues -- 0.36202 0.37332 0.38558 0.39194 0.39470 Alpha virt. eigenvalues -- 0.40495 0.41724 0.42251 0.42673 0.43410 Alpha virt. eigenvalues -- 0.45958 0.48194 0.48527 0.49059 0.50000 Alpha virt. eigenvalues -- 0.51420 0.52113 0.53949 0.55022 0.56082 Alpha virt. eigenvalues -- 0.56805 0.57278 0.58660 0.60582 0.62424 Alpha virt. eigenvalues -- 0.63826 0.64482 0.65170 0.65548 0.66271 Alpha virt. eigenvalues -- 0.66573 0.67028 0.67719 0.68547 0.69343 Alpha virt. eigenvalues -- 0.69860 0.71158 0.72051 0.73436 0.74904 Alpha virt. eigenvalues -- 0.76766 0.77821 0.81972 0.83211 0.85029 Alpha virt. eigenvalues -- 0.85750 0.86718 0.88183 0.90085 0.91535 Alpha virt. eigenvalues -- 0.93229 0.95448 0.95841 0.98200 0.99940 Alpha virt. eigenvalues -- 1.03102 1.04009 1.06693 1.09605 1.10204 Alpha virt. eigenvalues -- 1.11715 1.14052 1.14544 1.15778 1.17949 Alpha virt. eigenvalues -- 1.20322 1.21487 1.23882 1.25908 1.28342 Alpha virt. eigenvalues -- 1.29588 1.33812 1.34266 1.36655 1.39263 Alpha virt. eigenvalues -- 1.40344 1.41973 1.44019 1.47613 1.48601 Alpha virt. eigenvalues -- 1.49484 1.50311 1.50972 1.51965 1.52567 Alpha virt. eigenvalues -- 1.53491 1.54589 1.55442 1.55980 1.56491 Alpha virt. eigenvalues -- 1.57273 1.57657 1.58443 1.59374 1.60368 Alpha virt. eigenvalues -- 1.61344 1.61799 1.63166 1.63771 1.64580 Alpha virt. eigenvalues -- 1.66556 1.68686 1.70452 1.71628 1.72984 Alpha virt. eigenvalues -- 1.75428 1.78505 1.79345 1.81567 1.82069 Alpha virt. eigenvalues -- 1.83048 1.84238 1.85827 1.86352 1.87691 Alpha virt. eigenvalues -- 1.90011 1.90955 1.91559 1.93265 1.94459 Alpha virt. eigenvalues -- 1.96479 1.97001 2.01719 2.06585 2.09444 Alpha virt. eigenvalues -- 2.10175 2.12121 2.13138 2.14222 2.16486 Alpha virt. eigenvalues -- 2.17038 2.19187 2.23785 2.25124 2.27380 Alpha virt. eigenvalues -- 2.29221 2.30009 2.35858 2.36621 2.38826 Alpha virt. eigenvalues -- 2.40621 2.42031 2.43316 2.44708 2.44950 Alpha virt. eigenvalues -- 2.46800 2.48873 2.49047 2.51576 2.52287 Alpha virt. eigenvalues -- 2.52573 2.54118 2.55214 2.56397 2.57736 Alpha virt. eigenvalues -- 2.58868 2.59888 2.60838 2.61014 2.62540 Alpha virt. eigenvalues -- 2.63522 2.64028 2.65269 2.65917 2.67251 Alpha virt. eigenvalues -- 2.69248 2.72635 2.73043 2.73947 2.74920 Alpha virt. eigenvalues -- 2.79442 2.84409 2.85117 2.87875 2.89305 Alpha virt. eigenvalues -- 2.92537 2.93994 2.94820 2.95662 2.97795 Alpha virt. eigenvalues -- 3.00072 3.02017 3.06028 3.09602 3.11964 Alpha virt. eigenvalues -- 3.13440 3.15017 3.19714 3.21304 3.25776 Alpha virt. eigenvalues -- 3.27589 3.29099 3.30678 3.31201 3.36356 Alpha virt. eigenvalues -- 3.37537 3.40275 3.43485 3.45102 3.50921 Alpha virt. eigenvalues -- 3.55735 3.60048 3.70250 3.73872 3.76695 Alpha virt. eigenvalues -- 3.83468 3.85601 3.86774 3.87604 3.88692 Alpha virt. eigenvalues -- 3.89951 3.90957 3.94598 3.96151 3.98850 Alpha virt. eigenvalues -- 3.99516 4.06251 4.10240 4.23144 4.24477 Alpha virt. eigenvalues -- 4.26278 4.82680 4.91924 4.92723 4.94064 Alpha virt. eigenvalues -- 5.01974 5.07588 5.08260 5.12175 5.20557 Alpha virt. eigenvalues -- 5.24397 5.37380 5.43901 5.71196 5.78333 Alpha virt. eigenvalues -- 5.85297 5.96680 23.88723 23.93094 24.01695 Alpha virt. eigenvalues -- 24.02796 24.04711 24.06897 35.70617 35.73227 Alpha virt. eigenvalues -- 50.00260 50.05490 50.11225 50.12847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.583845 0.021717 -0.001937 0.000768 0.319897 -0.026312 2 O 0.021717 7.894056 0.319006 0.319717 -0.012726 -0.000165 3 H -0.001937 0.319006 0.388176 -0.038040 0.000801 0.000004 4 H 0.000768 0.319717 -0.038040 0.468701 0.000683 0.000370 5 C 0.319897 -0.012726 0.000801 0.000683 5.090068 0.388395 6 H -0.026312 -0.000165 0.000004 0.000370 0.388395 0.502216 7 H -0.032418 0.000387 -0.000086 0.000169 0.392294 -0.015747 8 H -0.018287 0.025448 -0.001402 -0.005856 0.373811 -0.015097 9 C 0.003403 -0.000018 0.000068 -0.000009 0.000101 -0.000013 10 N 0.361226 -0.005047 0.003797 -0.001539 -0.096215 0.006900 11 H -0.031943 -0.000345 0.000633 0.000305 0.006300 -0.000304 12 C -0.051837 -0.003706 -0.000425 0.000483 -0.001306 0.000274 13 H 0.004728 0.000142 -0.000090 -0.000033 -0.000227 0.000016 14 H 0.000025 0.015337 -0.003217 -0.000665 -0.005631 -0.000110 15 H -0.009949 0.000015 0.000203 -0.000067 0.004465 0.000265 16 O 0.553865 -0.001905 -0.000316 0.005897 -0.078960 0.009767 17 H -0.011861 -0.000029 0.000071 0.000037 0.002177 0.000063 18 C 0.000072 -0.000000 0.000001 -0.000001 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 20 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.000969 0.000001 -0.000005 0.000022 -0.000134 0.000015 23 O 0.000500 -0.000001 -0.000042 -0.000006 0.000022 0.000005 24 H -0.000084 0.001716 -0.004332 0.000078 0.000006 -0.000000 25 N -0.000277 -0.030085 0.068089 0.003631 0.000023 0.000000 26 H 0.001903 0.001807 -0.004685 0.000126 -0.000039 0.000002 27 C -0.000074 0.000827 -0.005828 0.000000 0.000003 -0.000000 28 H -0.000011 0.000544 -0.002329 -0.000008 0.000001 -0.000000 29 H 0.000113 0.000138 -0.002391 0.000035 0.000006 0.000000 30 H -0.000007 -0.000095 0.001615 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032418 -0.018287 0.003403 0.361226 -0.031943 -0.051837 2 O 0.000387 0.025448 -0.000018 -0.005047 -0.000345 -0.003706 3 H -0.000086 -0.001402 0.000068 0.003797 0.000633 -0.000425 4 H 0.000169 -0.005856 -0.000009 -0.001539 0.000305 0.000483 5 C 0.392294 0.373811 0.000101 -0.096215 0.006300 -0.001306 6 H -0.015747 -0.015097 -0.000013 0.006900 -0.000304 0.000274 7 H 0.522183 -0.016348 0.000000 0.001087 -0.000203 -0.004081 8 H -0.016348 0.497359 0.000002 -0.003592 -0.000260 -0.000405 9 C 0.000000 0.000002 4.530352 -0.000985 -0.004441 0.000136 10 N 0.001087 -0.003592 -0.000985 6.702959 0.350819 0.282170 11 H -0.000203 -0.000260 -0.004441 0.350819 0.401777 -0.028083 12 C -0.004081 -0.000405 0.000136 0.282170 -0.028083 4.807568 13 H 0.000055 0.000339 -0.000006 -0.019255 -0.010887 0.402685 14 H 0.000370 0.004216 0.000003 -0.050573 0.002587 0.407444 15 H 0.001671 -0.002099 -0.000009 -0.028032 0.003259 0.407766 16 O 0.001386 0.000388 0.002364 -0.093992 0.000899 0.002649 17 H -0.000152 -0.000125 -0.027363 -0.001636 0.005872 -0.000155 18 C 0.000000 0.000000 0.338583 -0.000120 0.001712 0.000001 19 H -0.000000 -0.000000 -0.037017 0.000007 -0.000053 -0.000000 20 H -0.000000 -0.000000 -0.028122 0.000009 -0.000189 0.000000 21 H -0.000000 -0.000000 -0.023531 0.000004 -0.000021 0.000000 22 O 0.000007 0.000005 0.376954 0.000736 -0.001951 -0.000005 23 O 0.000001 0.000005 0.547934 -0.019341 0.049091 -0.000067 24 H -0.000000 -0.000013 0.000100 0.000027 -0.000091 0.000021 25 N 0.000001 0.000123 0.000040 0.000660 0.001164 0.000294 26 H 0.000008 -0.000041 -0.001181 0.000125 -0.002698 -0.000664 27 C -0.000001 -0.000000 0.000062 -0.000427 0.000278 -0.001091 28 H -0.000000 -0.000000 -0.000004 -0.000009 -0.000048 0.000016 29 H 0.000003 -0.000039 0.000010 0.000410 -0.000368 0.000206 30 H 0.000000 0.000002 0.000022 -0.000025 0.000134 0.000115 13 14 15 16 17 18 1 C 0.004728 0.000025 -0.009949 0.553865 -0.011861 0.000072 2 O 0.000142 0.015337 0.000015 -0.001905 -0.000029 -0.000000 3 H -0.000090 -0.003217 0.000203 -0.000316 0.000071 0.000001 4 H -0.000033 -0.000665 -0.000067 0.005897 0.000037 -0.000001 5 C -0.000227 -0.005631 0.004465 -0.078960 0.002177 0.000001 6 H 0.000016 -0.000110 0.000265 0.009767 0.000063 -0.000000 7 H 0.000055 0.000370 0.001671 0.001386 -0.000152 0.000000 8 H 0.000339 0.004216 -0.002099 0.000388 -0.000125 0.000000 9 C -0.000006 0.000003 -0.000009 0.002364 -0.027363 0.338583 10 N -0.019255 -0.050573 -0.028032 -0.093992 -0.001636 -0.000120 11 H -0.010887 0.002587 0.003259 0.000899 0.005872 0.001712 12 C 0.402685 0.407444 0.407766 0.002649 -0.000155 0.000001 13 H 0.526042 -0.025607 -0.020832 -0.000233 -0.000007 -0.000004 14 H -0.025607 0.542242 -0.033290 0.000174 -0.000008 -0.000000 15 H -0.020832 -0.033290 0.541234 -0.000093 -0.000005 -0.000000 16 O -0.000233 0.000174 -0.000093 8.025790 0.087142 0.000052 17 H -0.000007 -0.000008 -0.000005 0.087142 0.335591 0.005168 18 C -0.000004 -0.000000 -0.000000 0.000052 0.005168 4.970737 19 H 0.000001 0.000000 0.000000 0.000013 -0.000281 0.395845 20 H -0.000000 0.000000 0.000000 0.000006 -0.000110 0.391554 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000242 0.389648 22 O 0.000004 0.000000 0.000001 -0.035039 0.296542 -0.087403 23 O 0.000105 -0.000075 -0.000053 -0.001358 0.005279 -0.071588 24 H 0.000001 -0.000082 -0.000001 -0.000002 0.000005 0.000028 25 N -0.000191 -0.000238 0.000063 -0.000034 0.000059 -0.000049 26 H 0.000204 -0.000068 0.000026 0.000036 -0.000104 -0.000323 27 C -0.000758 0.000572 0.000067 0.000001 -0.000007 0.000003 28 H 0.000021 0.000243 -0.000017 0.000000 -0.000000 -0.000000 29 H 0.002566 -0.002418 0.000252 -0.000003 0.000000 0.000004 30 H -0.000049 0.000098 -0.000003 0.000000 -0.000000 -0.000007 19 20 21 22 23 24 1 C -0.000004 0.000002 -0.000006 0.000969 0.000500 -0.000084 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001716 3 H -0.000001 -0.000000 -0.000000 -0.000005 -0.000042 -0.004332 4 H -0.000000 -0.000000 -0.000000 0.000022 -0.000006 0.000078 5 C 0.000000 0.000000 -0.000000 -0.000134 0.000022 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000013 9 C -0.037017 -0.028122 -0.023531 0.376954 0.547934 0.000100 10 N 0.000007 0.000009 0.000004 0.000736 -0.019341 0.000027 11 H -0.000053 -0.000189 -0.000021 -0.001951 0.049091 -0.000091 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000067 0.000021 13 H 0.000001 -0.000000 0.000000 0.000004 0.000105 0.000001 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000075 -0.000082 15 H 0.000000 0.000000 0.000000 0.000001 -0.000053 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035039 -0.001358 -0.000002 17 H -0.000281 -0.000110 -0.000242 0.296542 0.005279 0.000005 18 C 0.395845 0.391554 0.389648 -0.087403 -0.071588 0.000028 19 H 0.514646 -0.016764 -0.015151 0.004500 0.008571 -0.000003 20 H -0.016764 0.509036 -0.016847 0.004701 0.001804 -0.000001 21 H -0.015151 -0.016847 0.507410 0.002781 0.000521 0.000005 22 O 0.004500 0.004701 0.002781 7.854318 -0.081188 -0.000010 23 O 0.008571 0.001804 0.000521 -0.081188 7.977021 -0.000104 24 H -0.000003 -0.000001 0.000005 -0.000010 -0.000104 0.482922 25 N -0.000010 -0.000002 0.000044 0.000013 -0.010123 0.365806 26 H 0.000141 0.000073 -0.000289 -0.000132 0.027491 -0.027926 27 C 0.000008 -0.000000 -0.000001 0.000002 0.000641 -0.039523 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000015 -0.006129 29 H 0.000000 -0.000000 -0.000000 -0.000001 0.000335 0.008927 30 H 0.000010 0.000000 0.000000 0.000001 0.000178 -0.006317 25 26 27 28 29 30 1 C -0.000277 0.001903 -0.000074 -0.000011 0.000113 -0.000007 2 O -0.030085 0.001807 0.000827 0.000544 0.000138 -0.000095 3 H 0.068089 -0.004685 -0.005828 -0.002329 -0.002391 0.001615 4 H 0.003631 0.000126 0.000000 -0.000008 0.000035 -0.000003 5 C 0.000023 -0.000039 0.000003 0.000001 0.000006 -0.000000 6 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000008 -0.000001 -0.000000 0.000003 0.000000 8 H 0.000123 -0.000041 -0.000000 -0.000000 -0.000039 0.000002 9 C 0.000040 -0.001181 0.000062 -0.000004 0.000010 0.000022 10 N 0.000660 0.000125 -0.000427 -0.000009 0.000410 -0.000025 11 H 0.001164 -0.002698 0.000278 -0.000048 -0.000368 0.000134 12 C 0.000294 -0.000664 -0.001091 0.000016 0.000206 0.000115 13 H -0.000191 0.000204 -0.000758 0.000021 0.002566 -0.000049 14 H -0.000238 -0.000068 0.000572 0.000243 -0.002418 0.000098 15 H 0.000063 0.000026 0.000067 -0.000017 0.000252 -0.000003 16 O -0.000034 0.000036 0.000001 0.000000 -0.000003 0.000000 17 H 0.000059 -0.000104 -0.000007 -0.000000 0.000000 -0.000000 18 C -0.000049 -0.000323 0.000003 -0.000000 0.000004 -0.000007 19 H -0.000010 0.000141 0.000008 0.000000 0.000000 0.000010 20 H -0.000002 0.000073 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000044 -0.000289 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000013 -0.000132 0.000002 0.000000 -0.000001 0.000001 23 O -0.010123 0.027491 0.000641 -0.000015 0.000335 0.000178 24 H 0.365806 -0.027926 -0.039523 -0.006129 0.008927 -0.006317 25 N 6.612108 0.355107 0.287891 -0.030399 -0.035453 -0.033787 26 H 0.355107 0.470283 -0.041821 0.008355 -0.006468 -0.006853 27 C 0.287891 -0.041821 4.785076 0.407877 0.407020 0.417495 28 H -0.030399 0.008355 0.407877 0.552165 -0.024368 -0.033110 29 H -0.035453 -0.006468 0.407020 -0.024368 0.566548 -0.034874 30 H -0.033787 -0.006853 0.417495 -0.033110 -0.034874 0.583380 Mulliken charges: 1 1 C 0.331972 2 O -0.546737 3 H 0.282662 4 H 0.245207 5 C -0.383816 6 H 0.149457 7 H 0.149412 8 H 0.161869 9 C 0.322566 10 N -0.390145 11 H 0.257055 12 C -0.220007 13 H 0.141271 14 H 0.148668 15 H 0.135162 16 O -0.478503 17 H 0.304079 18 C -0.333913 19 H 0.145543 20 H 0.154849 21 H 0.155667 22 O -0.335705 23 O -0.435544 24 H 0.224976 25 N -0.554469 26 H 0.227604 27 C -0.218292 28 H 0.127227 29 H 0.119809 30 H 0.112080 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331972 2 O -0.018868 5 C 0.076921 9 C 0.322566 10 N -0.133091 12 C 0.205094 16 O -0.478503 18 C 0.122146 22 O -0.031626 23 O -0.435544 25 N -0.101889 27 C 0.140822 APT charges: 1 1 C 1.279173 2 O -0.795928 3 H 0.508510 4 H 0.280256 5 C -0.128995 6 H 0.036584 7 H 0.019961 8 H 0.070637 9 C 1.392531 10 N -0.859340 11 H 0.369193 12 C 0.353565 13 H 0.012238 14 H -0.010118 15 H -0.015944 16 O -1.159769 17 H 0.724565 18 C -0.115872 19 H 0.025296 20 H 0.035475 21 H 0.036982 22 O -1.033257 23 O -1.056965 24 H 0.148290 25 N -0.601742 26 H 0.250746 27 C 0.348481 28 H -0.022879 29 H -0.015189 30 H -0.076484 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279173 2 O -0.007163 5 C -0.001814 9 C 1.392531 10 N -0.490147 12 C 0.339742 16 O -1.159769 18 C -0.018118 22 O -0.308692 23 O -1.056965 25 N -0.202706 27 C 0.233928 Electronic spatial extent (au): = 3018.0129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5441 Y= 2.1764 Z= 2.2470 Tot= 3.4885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9484 YY= -73.5051 ZZ= -74.3300 XY= 7.3434 XZ= -8.8843 YZ= -2.1793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3128 YY= -1.2440 ZZ= -2.0688 XY= 7.3434 XZ= -8.8843 YZ= -2.1793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.0637 YYY= 31.7692 ZZZ= -5.3980 XYY= -7.9125 XXY= -16.5360 XXZ= 19.9574 XZZ= 4.9379 YZZ= 0.2913 YYZ= -0.2411 XYZ= -14.0400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1945.7003 YYYY= -1268.2165 ZZZZ= -440.4780 XXXY= 31.3283 XXXZ= -44.1651 YYYX= 6.8185 YYYZ= -35.4494 ZZZX= -19.2801 ZZZY= 5.1143 XXYY= -560.8826 XXZZ= -437.1332 YYZZ= -288.3517 XXYZ= 2.7691 YYXZ= 0.7817 ZZXY= 19.3685 N-N= 7.966734468249D+02 E-N=-3.116949049290D+03 KE= 6.477456319802D+02 Exact polarizability: 128.050 1.409 115.273 -6.773 14.538 101.911 Approx polarizability: 110.263 -3.541 107.602 -6.921 15.022 100.767 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222143 -0.000058648 -0.000249590 2 8 -0.000073488 -0.000260880 0.000323454 3 1 -0.000016216 0.000144368 0.000026508 4 1 0.000111626 0.000114071 -0.000017437 5 6 -0.000076676 -0.000004988 0.000051770 6 1 -0.000001636 -0.000002596 -0.000012689 7 1 0.000018095 -0.000017537 0.000029760 8 1 -0.000009414 0.000034719 -0.000014695 9 6 -0.000052490 -0.000117306 -0.000125909 10 7 -0.000001598 0.000099138 0.000078858 11 1 0.000002319 0.000015421 -0.000057147 12 6 0.000036413 -0.000146525 -0.000082317 13 1 -0.000021736 -0.000018259 0.000027807 14 1 -0.000024293 0.000046424 -0.000103750 15 1 -0.000012811 -0.000001896 -0.000009305 16 8 -0.000153219 0.000051126 0.000044822 17 1 -0.000069963 0.000034132 -0.000072527 18 6 0.000011114 -0.000012956 0.000013649 19 1 0.000008386 0.000007131 -0.000007334 20 1 -0.000008819 0.000000734 0.000031293 21 1 0.000003336 -0.000001916 0.000006914 22 8 0.000074863 0.000027963 0.000100548 23 8 0.000069230 0.000101313 0.000072316 24 1 0.000061689 0.000039111 0.000097948 25 7 -0.000089155 -0.000211857 -0.000115944 26 1 -0.000093203 0.000007237 0.000142403 27 6 0.000057083 0.000047531 -0.000118689 28 1 0.000005854 0.000003452 0.000000310 29 1 0.000022294 0.000066298 -0.000054043 30 1 0.000000274 0.000015195 -0.000006985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323454 RMS 0.000085979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001460865 RMS 0.000347633 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= 3.75D-05 DEPred=-4.99D-04 R=-7.51D-02 Trust test=-7.51D-02 RLast= 3.23D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quintic linear search produced a step of -0.98564. Iteration 1 RMS(Cart)= 0.06988277 RMS(Int)= 0.00174879 Iteration 2 RMS(Cart)= 0.00284066 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84156 0.00006 0.00062 0.00000 0.00062 2.84217 R2 2.52910 -0.00011 0.00022 0.00000 0.00022 2.52932 R3 2.34570 -0.00032 -0.00051 0.00000 -0.00051 2.34519 R4 1.85659 -0.00006 0.00116 0.00000 0.00116 1.85775 R5 1.81162 -0.00002 -0.00025 0.00000 -0.00025 1.81137 R6 3.49426 -0.00013 -0.01405 0.00000 -0.01405 3.48021 R7 2.05529 0.00001 0.00007 0.00000 0.00007 2.05536 R8 2.06407 0.00002 0.00051 0.00000 0.00051 2.06459 R9 2.06425 0.00004 -0.00054 0.00000 -0.00054 2.06371 R10 2.83813 0.00001 0.00008 0.00000 0.00008 2.83820 R11 2.47354 0.00010 -0.00002 0.00000 -0.00002 2.47353 R12 2.31109 0.00019 0.00007 0.00000 0.00007 2.31116 R13 1.92440 0.00001 -0.00063 0.00000 -0.00063 1.92377 R14 2.74033 -0.00013 0.00009 0.00000 0.00009 2.74042 R15 2.05886 -0.00000 0.00004 0.00000 0.00004 2.05890 R16 2.06755 0.00011 -0.00023 0.00000 -0.00023 2.06732 R17 2.06268 0.00000 0.00029 0.00000 0.00029 2.06297 R18 2.99895 0.00004 -0.00121 0.00000 -0.00121 2.99774 R19 1.90518 0.00007 0.00046 0.00000 0.00046 1.90564 R20 2.05505 0.00000 -0.00010 0.00000 -0.00010 2.05495 R21 2.06166 0.00000 0.00089 0.00000 0.00089 2.06256 R22 2.06440 -0.00001 -0.00083 0.00000 -0.00083 2.06357 R23 3.93344 -0.00017 -0.00259 0.00000 -0.00259 3.93085 R24 1.91592 -0.00005 -0.00003 0.00000 -0.00003 1.91589 R25 1.92100 -0.00011 0.00007 0.00000 0.00007 1.92107 R26 2.76619 -0.00006 0.00031 0.00000 0.00031 2.76650 R27 2.06376 -0.00000 -0.00006 0.00000 -0.00006 2.06370 R28 2.06275 -0.00008 0.00028 0.00000 0.00028 2.06303 R29 2.07301 0.00001 -0.00014 0.00000 -0.00014 2.07288 A1 2.06030 -0.00021 -0.00179 0.00000 -0.00179 2.05851 A2 2.10085 0.00001 0.00118 0.00000 0.00118 2.10203 A3 2.12202 0.00020 0.00057 0.00000 0.00057 2.12260 A4 1.81003 -0.00025 -0.00212 0.00000 -0.00212 1.80791 A5 1.89629 0.00001 0.00016 0.00000 0.00016 1.89645 A6 1.94373 -0.00003 -0.00457 0.00000 -0.00457 1.93916 A7 1.89846 -0.00001 0.00463 0.00000 0.00463 1.90309 A8 1.91349 0.00001 -0.00106 0.00000 -0.00106 1.91243 A9 1.91535 0.00000 0.00150 0.00000 0.00150 1.91686 A10 1.89640 0.00003 -0.00056 0.00000 -0.00057 1.89584 A11 1.97700 -0.00045 -0.00063 0.00000 -0.00063 1.97637 A12 2.14433 -0.00045 0.00015 0.00000 0.00015 2.14448 A13 2.16180 0.00091 0.00052 0.00000 0.00052 2.16233 A14 2.00447 0.00014 0.00139 0.00000 0.00139 2.00586 A15 2.17498 -0.00034 0.00049 0.00000 0.00049 2.17547 A16 2.05987 0.00017 0.00133 0.00000 0.00133 2.06120 A17 1.89115 0.00005 -0.00018 0.00000 -0.00018 1.89097 A18 1.93799 -0.00008 -0.00133 0.00000 -0.00133 1.93666 A19 1.94200 0.00001 0.00006 0.00000 0.00006 1.94207 A20 1.90620 0.00002 0.00078 0.00000 0.00078 1.90698 A21 1.88109 -0.00002 0.00032 0.00000 0.00032 1.88141 A22 1.90423 0.00002 0.00040 0.00000 0.00040 1.90463 A23 2.20857 0.00047 -0.00526 0.00000 -0.00526 2.20331 A24 1.92176 0.00001 0.00024 0.00000 0.00024 1.92200 A25 1.91807 -0.00002 -0.00537 0.00000 -0.00537 1.91270 A26 1.90290 0.00001 0.00496 0.00000 0.00496 1.90786 A27 1.92782 -0.00001 -0.00365 0.00000 -0.00365 1.92416 A28 1.91626 -0.00001 0.00442 0.00000 0.00442 1.92067 A29 1.87635 0.00001 -0.00053 0.00000 -0.00053 1.87582 A30 1.94623 0.00124 0.00129 0.00000 0.00129 1.94752 A31 2.14370 0.00104 0.01334 0.00000 0.01334 2.15704 A32 1.84077 0.00050 0.01965 0.00000 0.01965 1.86042 A33 1.90432 -0.00038 0.00772 0.00000 0.00772 1.91204 A34 2.01770 0.00002 -0.02082 0.00000 -0.02083 1.99687 A35 1.86228 0.00007 -0.00147 0.00000 -0.00147 1.86081 A36 1.91697 -0.00053 -0.00108 0.00000 -0.00108 1.91590 A37 1.91463 0.00032 -0.00216 0.00000 -0.00216 1.91246 A38 1.91296 -0.00001 -0.00010 0.00000 -0.00010 1.91286 A39 1.90683 0.00005 -0.00043 0.00000 -0.00043 1.90640 A40 1.98874 -0.00001 -0.00017 0.00000 -0.00017 1.98857 A41 1.87654 -0.00001 -0.00007 0.00000 -0.00007 1.87647 A42 1.89098 -0.00001 0.00046 0.00000 0.00046 1.89144 A43 1.88443 -0.00001 0.00033 0.00000 0.00033 1.88476 A44 3.16165 -0.00069 -0.01001 0.00000 -0.01001 3.15165 A45 3.21143 -0.00008 0.01051 0.00000 0.01051 3.22195 A46 2.97637 -0.00117 0.06228 0.00000 0.06228 3.03865 A47 3.09183 0.00005 0.00546 0.00000 0.00546 3.09729 A48 3.23951 0.00146 -0.00934 0.00000 -0.00934 3.23017 A49 2.98450 0.00005 -0.01666 0.00000 -0.01666 2.96784 D1 -3.05851 -0.00004 -0.02487 0.00000 -0.02487 -3.08339 D2 -0.94919 -0.00004 -0.02894 0.00000 -0.02894 -0.97813 D3 1.14035 -0.00004 -0.02948 0.00000 -0.02948 1.11087 D4 0.07861 0.00002 -0.03104 0.00000 -0.03104 0.04756 D5 2.18792 0.00002 -0.03510 0.00000 -0.03510 2.15282 D6 -2.00572 0.00002 -0.03564 0.00000 -0.03564 -2.04136 D7 -3.02353 0.00002 -0.01338 0.00000 -0.01338 -3.03691 D8 -0.20342 -0.00003 -0.00150 0.00000 -0.00150 -0.20492 D9 0.12259 -0.00004 -0.00714 0.00000 -0.00714 0.11545 D10 2.94271 -0.00009 0.00474 0.00000 0.00474 2.94745 D11 -3.10072 0.00013 0.03779 0.00000 0.03779 -3.06293 D12 0.03624 0.00019 0.03139 0.00000 0.03139 0.06762 D13 1.32864 0.00008 -0.09304 0.00000 -0.09304 1.23560 D14 -0.65798 -0.00011 -0.10574 0.00000 -0.10574 -0.76372 D15 -2.83642 -0.00010 -0.09125 0.00000 -0.09125 -2.92767 D16 -3.02457 0.00003 -0.07171 0.00000 -0.07171 -3.09628 D17 -0.89717 0.00002 -0.07960 0.00000 -0.07960 -0.97676 D18 1.15528 0.00003 -0.08044 0.00000 -0.08044 1.07483 D19 0.12720 -0.00004 -0.07838 0.00000 -0.07838 0.04881 D20 2.25460 -0.00006 -0.08628 0.00000 -0.08628 2.16833 D21 -1.97614 -0.00005 -0.08712 0.00000 -0.08712 -2.06326 D22 -3.10485 0.00097 -0.01664 0.00000 -0.01664 -3.12149 D23 0.02645 0.00103 -0.00989 0.00000 -0.00989 0.01656 D24 1.73872 0.00092 0.08615 0.00000 0.08615 1.82487 D25 -1.39161 0.00084 0.07877 0.00000 0.07877 -1.31284 D26 3.03909 0.00001 0.00862 0.00000 0.00862 3.04771 D27 -1.15065 0.00003 0.00866 0.00000 0.00866 -1.14198 D28 0.97406 0.00000 0.00830 0.00000 0.00830 0.98235 D29 -0.43330 -0.00005 0.02085 0.00000 0.02085 -0.41245 D30 1.66015 -0.00004 0.02089 0.00000 0.02089 1.68104 D31 -2.49833 -0.00006 0.02053 0.00000 0.02053 -2.47781 D32 -0.29125 0.00072 -0.03679 0.00000 -0.03679 -0.32804 D33 1.36233 0.00052 0.03206 0.00000 0.03206 1.39439 D34 -0.64961 0.00080 -0.01044 0.00000 -0.01044 -0.66005 D35 -2.77794 0.00023 0.01907 0.00000 0.01908 -2.75886 D36 -0.96457 -0.00017 -0.01574 0.00000 -0.01574 -0.98031 D37 1.08745 -0.00017 -0.01614 0.00000 -0.01614 1.07131 D38 -3.08662 -0.00016 -0.01614 0.00000 -0.01614 -3.10277 D39 1.11518 0.00010 -0.00520 0.00000 -0.00520 1.10998 D40 -3.11599 0.00010 -0.00560 0.00000 -0.00560 -3.12158 D41 -1.00687 0.00011 -0.00560 0.00000 -0.00560 -1.01248 D42 -3.12637 0.00006 -0.00887 0.00000 -0.00887 -3.13523 D43 -1.07435 0.00007 -0.00927 0.00000 -0.00927 -1.08361 D44 1.03476 0.00008 -0.00927 0.00000 -0.00927 1.02549 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.319633 0.001800 NO RMS Displacement 0.070227 0.001200 NO Predicted change in Energy=-3.207620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187107 -1.519534 0.090293 2 8 0 -2.373875 0.759351 -1.624743 3 1 0 -1.625410 1.302905 -1.291882 4 1 0 -1.942070 0.056425 -2.112829 5 6 0 -2.591518 -2.041297 -0.041800 6 1 0 -2.599336 -2.835053 -0.785354 7 1 0 -2.958419 -2.429067 0.911427 8 1 0 -3.245329 -1.227298 -0.362040 9 6 0 2.595600 -0.354302 0.079512 10 7 0 -0.952111 -0.577292 1.011390 11 1 0 -0.011131 -0.189062 0.997654 12 6 0 -1.981874 0.152914 1.725091 13 1 0 -1.500434 0.780589 2.474287 14 1 0 -2.558802 0.783765 1.042473 15 1 0 -2.660758 -0.525882 2.244811 16 8 0 -0.280445 -1.965236 -0.630434 17 1 0 1.258383 -1.590386 -0.541230 18 6 0 4.074408 -0.092551 0.060629 19 1 0 4.303669 0.800407 0.637323 20 1 0 4.603795 -0.953950 0.471751 21 1 0 4.405670 0.033609 -0.972234 22 8 0 2.256744 -1.448811 -0.553365 23 8 0 1.796794 0.389794 0.630870 24 1 0 0.182363 2.766388 -1.567911 25 7 0 -0.186791 2.311771 -0.740306 26 1 0 0.546231 1.698314 -0.394194 27 6 0 -0.506166 3.316231 0.275699 28 1 0 -1.298119 3.971461 -0.093203 29 1 0 -0.883446 2.816007 1.169711 30 1 0 0.347892 3.938255 0.570489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.089188 0.000000 3 H 3.173118 0.983080 0.000000 4 H 2.812004 0.958535 1.525759 0.000000 5 C 1.504013 3.224392 3.698615 3.018506 0.000000 6 H 2.119372 3.697992 4.281098 3.248821 1.087650 7 H 2.153847 4.115806 4.534214 4.044350 1.092532 8 H 2.127506 2.510104 3.144943 2.532132 1.092069 9 C 3.958125 5.370325 4.737508 5.056234 5.455901 10 N 1.338456 3.279821 3.048530 3.338018 2.437248 11 H 1.994086 3.654998 3.173931 3.669318 3.342100 12 C 2.470082 3.426779 3.248334 3.839340 2.882383 13 H 3.327487 4.191109 3.804268 4.664878 3.934997 14 H 2.844887 2.673730 2.567087 3.296257 3.026168 15 H 2.793016 4.087489 4.113952 4.454730 2.744060 16 O 1.241021 3.576936 3.595440 3.007592 2.386071 17 H 2.526710 4.459660 4.153417 3.927444 3.908259 18 C 5.451670 6.719119 6.022002 6.398759 6.945695 19 H 5.985816 7.050405 6.255263 6.864845 7.488664 20 H 5.830947 7.484555 6.856149 7.109800 7.295107 21 H 5.900879 6.849430 6.171484 6.449440 7.357417 22 O 3.504199 5.240846 4.815441 4.725220 4.911047 23 O 3.583494 4.755927 4.030165 4.649530 5.061618 24 H 4.795229 3.250505 2.342225 3.486266 5.756497 25 N 4.045915 2.824106 1.841650 3.170396 5.021934 26 H 3.686968 3.304985 2.382901 3.441097 4.894317 27 C 4.886992 3.692919 2.786306 4.288732 5.757830 28 H 5.495182 3.717596 2.943662 4.452087 6.150511 29 H 4.478200 3.776266 2.983192 4.417132 5.289487 30 H 5.689839 4.725727 3.782515 5.245258 6.691044 6 7 8 9 10 6 H 0.000000 7 H 1.781245 0.000000 8 H 1.783642 1.774341 0.000000 9 C 5.821467 5.986974 5.922292 0.000000 10 N 3.322518 2.732093 2.750939 3.674830 0.000000 11 H 4.108429 3.702913 3.658789 2.768634 1.018015 12 C 3.951144 2.877901 2.803109 4.890651 1.450166 13 H 4.990563 3.856183 3.888575 4.878567 2.069919 14 H 4.054435 3.240241 2.547224 5.365664 2.105920 15 H 3.810242 2.342782 2.762133 5.687464 2.107947 16 O 2.481500 3.124743 3.067104 3.372056 2.252357 17 H 4.060886 4.538173 4.521876 1.923895 2.885009 18 C 7.264700 7.459479 7.419221 1.501913 5.138562 19 H 7.930451 7.952518 7.880208 2.135885 5.446210 20 H 7.550097 7.717277 7.898017 2.132200 5.594745 21 H 7.571939 7.990166 7.778175 2.129084 5.745762 22 O 5.055393 5.504947 5.509853 1.308934 3.674882 23 O 5.633054 5.535047 5.387380 1.223015 2.938798 24 H 6.302887 6.557773 5.399326 4.275093 4.372645 25 N 5.684382 5.734605 4.692840 3.939765 3.464223 26 H 5.531638 5.569784 4.789172 2.938969 3.065792 27 C 6.583730 6.279025 5.343537 4.809601 3.987434 28 H 6.964257 6.688247 5.557967 5.822637 4.693720 29 H 6.221016 5.646506 4.926771 4.831475 3.397684 30 H 7.510138 7.182668 6.361115 4.870245 4.719594 11 12 13 14 15 11 H 0.000000 12 C 2.128365 0.000000 13 H 2.310561 1.089520 0.000000 14 H 2.727458 1.093978 1.780518 0.000000 15 H 2.947773 1.091675 1.762350 1.780783 0.000000 16 O 2.424458 3.595820 4.320558 3.942910 4.000583 17 H 2.437938 4.321409 4.725033 4.766090 4.924922 18 C 4.192727 6.285638 6.137343 6.762501 7.093721 19 H 4.441440 6.411750 6.087893 6.874440 7.269545 20 H 4.707353 6.794633 6.654351 7.392440 7.490040 21 H 4.841299 6.934732 6.878848 7.288734 7.784395 22 O 3.022563 5.071762 5.315382 5.542615 5.732661 23 O 1.933443 3.941036 3.797713 4.392704 4.828358 24 H 3.918450 4.728428 4.807761 4.273041 5.784395 25 N 3.050496 3.736465 3.795231 3.337595 4.804551 26 H 2.410411 3.642931 3.641324 3.541418 4.711281 27 C 3.612944 3.779554 3.500262 3.348827 4.825091 28 H 4.489573 4.284276 4.100560 3.611161 5.248732 29 H 3.133844 2.933779 2.495098 2.636857 3.934831 30 H 4.164866 4.592355 4.124513 4.315373 5.637716 16 17 18 19 20 16 O 0.000000 17 H 1.586336 0.000000 18 C 4.790539 3.245881 0.000000 19 H 5.501826 4.047054 1.087433 0.000000 20 H 5.108161 3.552881 1.091458 1.787528 0.000000 21 H 5.106063 3.567708 1.091997 1.785794 1.760573 22 O 2.590359 1.008422 2.349539 3.265979 2.608524 23 O 3.384077 2.363222 2.396947 2.540288 3.116122 24 H 4.845752 4.603626 5.096438 5.070828 6.127821 25 N 4.279443 4.165932 4.957830 4.934198 5.923152 26 H 3.763084 3.368134 3.982724 3.998575 4.924244 27 C 5.363387 5.277869 5.713817 5.440097 6.662176 28 H 6.047202 6.137636 6.738242 6.478370 7.707881 29 H 5.144358 5.189514 5.854065 5.590370 6.693992 30 H 6.057080 5.712336 5.513099 5.049626 6.485069 21 22 23 24 25 21 H 0.000000 22 O 2.644032 0.000000 23 O 3.082700 2.234824 0.000000 24 H 5.065494 4.806273 3.617902 0.000000 25 N 5.131716 4.488629 3.083622 1.013845 0.000000 26 H 4.242716 3.585469 2.080117 1.628126 1.016585 27 C 6.038136 5.570157 3.740830 2.043355 1.463970 28 H 6.986601 6.498320 4.788644 2.412218 2.099611 29 H 6.348576 5.569422 3.655208 2.938194 2.094695 30 H 5.838819 5.824710 3.833345 2.444060 2.156274 26 27 28 29 30 26 H 0.000000 27 C 2.043026 0.000000 28 H 2.942690 1.092064 0.000000 29 H 2.395624 1.091706 1.761244 0.000000 30 H 2.446893 1.096919 1.775090 1.770508 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187584 -1.519094 0.090175 2 8 0 -2.373730 0.760115 -1.624861 3 1 0 -1.625117 1.303464 -1.292000 4 1 0 -1.942117 0.057071 -2.112947 5 6 0 -2.592137 -2.040473 -0.041919 6 1 0 -2.600171 -2.834228 -0.785472 7 1 0 -2.959143 -2.428144 0.911309 8 1 0 -3.245726 -1.226297 -0.362158 9 6 0 2.595441 -0.354893 0.079394 10 7 0 -0.952331 -0.576916 1.011272 11 1 0 -0.011245 -0.188942 0.997536 12 6 0 -1.981895 0.153571 1.724973 13 1 0 -1.500284 0.781115 2.474169 14 1 0 -2.558651 0.784580 1.042355 15 1 0 -2.660963 -0.525040 2.244693 16 8 0 -0.281043 -1.965043 -0.630552 17 1 0 1.257887 -1.590613 -0.541348 18 6 0 4.074320 -0.093545 0.060511 19 1 0 4.303824 0.799350 0.637205 20 1 0 4.603472 -0.955088 0.471633 21 1 0 4.405616 0.032524 -0.972353 22 8 0 2.256287 -1.449310 -0.553483 23 8 0 1.796838 0.389421 0.630752 24 1 0 0.183055 2.766455 -1.568029 25 7 0 -0.186223 2.311939 -0.740424 26 1 0 0.546632 1.698281 -0.394312 27 6 0 -0.505324 3.316486 0.275581 28 1 0 -1.297098 3.971932 -0.093321 29 1 0 -0.882740 2.816364 1.169593 30 1 0 0.348904 3.938276 0.570371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8197460 0.5467910 0.4046645 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.4108230360 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.3911046975 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000081 0.000158 0.000108 Ang= 0.02 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999934 -0.004690 -0.006830 -0.007955 Ang= -1.32 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15160512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2214 1581. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2241 1704. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941666282 A.U. after 9 cycles NFock= 9 Conv=0.75D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.77D+00 3.32D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.63D-02 3.15D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.38D-04 2.88D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.09D-06 1.87D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.63D-08 1.16D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.89D-11 1.21D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.42D-13 8.72D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.46D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 115.00 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27206 -19.23632 -19.22041 -19.20148 -14.45170 Alpha occ. eigenvalues -- -14.41765 -10.42420 -10.39525 -10.31522 -10.30102 Alpha occ. eigenvalues -- -10.29012 -10.28052 -1.21058 -1.14985 -1.11660 Alpha occ. eigenvalues -- -1.07406 -1.02842 -0.98586 -0.85660 -0.84251 Alpha occ. eigenvalues -- -0.80488 -0.76218 -0.70761 -0.67338 -0.61274 Alpha occ. eigenvalues -- -0.58720 -0.58574 -0.58221 -0.57269 -0.56765 Alpha occ. eigenvalues -- -0.56260 -0.55973 -0.53201 -0.50638 -0.50324 Alpha occ. eigenvalues -- -0.49772 -0.49503 -0.48428 -0.48109 -0.47695 Alpha occ. eigenvalues -- -0.46295 -0.46112 -0.45437 -0.44209 -0.40512 Alpha occ. eigenvalues -- -0.37393 -0.36661 -0.35362 -0.34224 -0.33662 Alpha virt. eigenvalues -- 0.07785 0.09250 0.11030 0.13240 0.13868 Alpha virt. eigenvalues -- 0.14504 0.16608 0.17542 0.18011 0.18937 Alpha virt. eigenvalues -- 0.19799 0.19985 0.20383 0.21593 0.22439 Alpha virt. eigenvalues -- 0.23438 0.24043 0.25150 0.26346 0.26969 Alpha virt. eigenvalues -- 0.28456 0.28964 0.31232 0.33235 0.34870 Alpha virt. eigenvalues -- 0.36247 0.37323 0.38602 0.39177 0.39429 Alpha virt. eigenvalues -- 0.40639 0.41681 0.42320 0.42645 0.43329 Alpha virt. eigenvalues -- 0.45984 0.48142 0.48482 0.49250 0.50046 Alpha virt. eigenvalues -- 0.51479 0.51954 0.53816 0.54945 0.56280 Alpha virt. eigenvalues -- 0.57045 0.57160 0.58643 0.60632 0.62399 Alpha virt. eigenvalues -- 0.63804 0.64413 0.65287 0.65613 0.66242 Alpha virt. eigenvalues -- 0.66680 0.66918 0.67701 0.68649 0.69304 Alpha virt. eigenvalues -- 0.69804 0.70968 0.72011 0.73416 0.74998 Alpha virt. eigenvalues -- 0.76713 0.77658 0.81932 0.83205 0.85175 Alpha virt. eigenvalues -- 0.85798 0.86502 0.88268 0.90351 0.91501 Alpha virt. eigenvalues -- 0.93328 0.95724 0.95923 0.98240 0.99931 Alpha virt. eigenvalues -- 1.03073 1.04091 1.06795 1.09847 1.10357 Alpha virt. eigenvalues -- 1.11580 1.14021 1.14259 1.15712 1.17492 Alpha virt. eigenvalues -- 1.20290 1.21467 1.24131 1.26107 1.28667 Alpha virt. eigenvalues -- 1.29850 1.33864 1.34332 1.36561 1.38972 Alpha virt. eigenvalues -- 1.39879 1.42107 1.44010 1.47964 1.48704 Alpha virt. eigenvalues -- 1.49474 1.50009 1.51133 1.52162 1.52432 Alpha virt. eigenvalues -- 1.53455 1.54652 1.55521 1.56125 1.56805 Alpha virt. eigenvalues -- 1.57164 1.57653 1.58154 1.59491 1.60460 Alpha virt. eigenvalues -- 1.61258 1.61679 1.63182 1.63511 1.64335 Alpha virt. eigenvalues -- 1.66485 1.68776 1.70204 1.71563 1.72869 Alpha virt. eigenvalues -- 1.75696 1.78822 1.79626 1.81563 1.82120 Alpha virt. eigenvalues -- 1.82981 1.84496 1.85297 1.86545 1.88052 Alpha virt. eigenvalues -- 1.89920 1.90739 1.91613 1.92941 1.94580 Alpha virt. eigenvalues -- 1.96512 1.96876 2.01712 2.06604 2.09409 Alpha virt. eigenvalues -- 2.10051 2.12375 2.13286 2.14461 2.16526 Alpha virt. eigenvalues -- 2.17109 2.18782 2.23573 2.24880 2.27308 Alpha virt. eigenvalues -- 2.29192 2.30071 2.35859 2.36614 2.38789 Alpha virt. eigenvalues -- 2.40655 2.42035 2.43022 2.44748 2.44990 Alpha virt. eigenvalues -- 2.46822 2.48875 2.49102 2.51536 2.52062 Alpha virt. eigenvalues -- 2.52435 2.53942 2.55136 2.56412 2.57743 Alpha virt. eigenvalues -- 2.58789 2.59814 2.61018 2.61358 2.62582 Alpha virt. eigenvalues -- 2.63638 2.64121 2.65288 2.66173 2.67534 Alpha virt. eigenvalues -- 2.69184 2.72644 2.72983 2.73728 2.74903 Alpha virt. eigenvalues -- 2.79448 2.84300 2.85056 2.87574 2.89355 Alpha virt. eigenvalues -- 2.92206 2.93985 2.95046 2.95733 2.98118 Alpha virt. eigenvalues -- 3.00110 3.01909 3.05824 3.10041 3.11895 Alpha virt. eigenvalues -- 3.13554 3.15110 3.19891 3.21209 3.25781 Alpha virt. eigenvalues -- 3.27682 3.29279 3.30836 3.31145 3.36521 Alpha virt. eigenvalues -- 3.37495 3.40196 3.43411 3.44927 3.50928 Alpha virt. eigenvalues -- 3.55693 3.59862 3.70245 3.73873 3.76635 Alpha virt. eigenvalues -- 3.83508 3.85709 3.87300 3.87738 3.88371 Alpha virt. eigenvalues -- 3.89919 3.90879 3.94686 3.96181 3.98778 Alpha virt. eigenvalues -- 3.99445 4.06241 4.10298 4.23144 4.24387 Alpha virt. eigenvalues -- 4.26465 4.82735 4.91880 4.92741 4.94064 Alpha virt. eigenvalues -- 5.01729 5.07562 5.08567 5.12164 5.20352 Alpha virt. eigenvalues -- 5.24482 5.37592 5.44247 5.71247 5.78185 Alpha virt. eigenvalues -- 5.85288 5.96741 23.88710 23.93172 24.01679 Alpha virt. eigenvalues -- 24.02858 24.04718 24.06924 35.70697 35.73273 Alpha virt. eigenvalues -- 50.00273 50.05444 50.11226 50.12807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581791 0.021528 -0.002186 0.000897 0.319083 -0.026360 2 O 0.021528 7.895496 0.318008 0.319460 -0.012915 -0.000161 3 H -0.002186 0.318008 0.388012 -0.037183 0.000850 0.000007 4 H 0.000897 0.319460 -0.037183 0.468745 0.000718 0.000374 5 C 0.319083 -0.012915 0.000850 0.000718 5.092070 0.388267 6 H -0.026360 -0.000161 0.000007 0.000374 0.388267 0.502689 7 H -0.032175 0.000410 -0.000088 0.000154 0.392115 -0.015455 8 H -0.018986 0.025398 -0.001534 -0.005657 0.374758 -0.015384 9 C 0.003481 -0.000012 0.000037 -0.000012 0.000100 -0.000013 10 N 0.361143 -0.005060 0.003606 -0.001361 -0.096517 0.006929 11 H -0.032239 -0.000405 0.000608 0.000254 0.006273 -0.000300 12 C -0.051579 -0.004530 -0.000376 0.000593 -0.000977 0.000268 13 H 0.004796 0.000157 -0.000104 -0.000030 -0.000239 0.000015 14 H -0.000320 0.016930 -0.003488 -0.000874 -0.005667 -0.000093 15 H -0.009891 0.000030 0.000200 -0.000063 0.004469 0.000248 16 O 0.556336 -0.001610 -0.000233 0.004527 -0.078864 0.009797 17 H -0.012031 -0.000046 0.000067 0.000013 0.002201 0.000062 18 C 0.000074 -0.000000 0.000001 -0.000000 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 O 0.001013 0.000000 -0.000003 0.000009 -0.000133 0.000015 23 O 0.000512 -0.000001 -0.000070 -0.000004 0.000021 0.000005 24 H -0.000088 0.001626 -0.004108 0.000075 0.000005 -0.000000 25 N -0.000101 -0.030710 0.067486 0.003702 0.000028 0.000000 26 H 0.002096 0.001714 -0.004570 0.000144 -0.000036 0.000002 27 C -0.000078 0.000932 -0.006342 -0.000022 0.000003 -0.000000 28 H -0.000014 0.000600 -0.002326 -0.000007 0.000001 -0.000000 29 H 0.000116 0.000183 -0.002530 0.000033 0.000003 0.000000 30 H -0.000007 -0.000098 0.001663 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032175 -0.018986 0.003481 0.361143 -0.032239 -0.051579 2 O 0.000410 0.025398 -0.000012 -0.005060 -0.000405 -0.004530 3 H -0.000088 -0.001534 0.000037 0.003606 0.000608 -0.000376 4 H 0.000154 -0.005657 -0.000012 -0.001361 0.000254 0.000593 5 C 0.392115 0.374758 0.000100 -0.096517 0.006273 -0.000977 6 H -0.015455 -0.015384 -0.000013 0.006929 -0.000300 0.000268 7 H 0.520973 -0.016400 0.000000 0.001006 -0.000227 -0.003899 8 H -0.016400 0.497765 0.000001 -0.003548 -0.000243 -0.000731 9 C 0.000000 0.000001 4.528240 -0.000995 -0.004522 0.000136 10 N 0.001006 -0.003548 -0.000995 6.704720 0.351568 0.281284 11 H -0.000227 -0.000243 -0.004522 0.351568 0.402428 -0.028042 12 C -0.003899 -0.000731 0.000136 0.281284 -0.028042 4.808387 13 H 0.000051 0.000365 -0.000005 -0.019157 -0.010928 0.402509 14 H 0.000321 0.004221 0.000007 -0.050158 0.002642 0.407490 15 H 0.001714 -0.002141 -0.000010 -0.028334 0.003208 0.407777 16 O 0.001245 0.000588 0.002280 -0.094334 0.000797 0.002664 17 H -0.000158 -0.000117 -0.027420 -0.001619 0.005797 -0.000157 18 C 0.000000 0.000000 0.338030 -0.000122 0.001685 0.000001 19 H -0.000000 -0.000000 -0.036975 0.000007 -0.000050 -0.000000 20 H -0.000000 -0.000000 -0.027083 0.000010 -0.000200 0.000000 21 H -0.000000 -0.000000 -0.024542 0.000004 -0.000018 0.000000 22 O 0.000007 0.000005 0.376933 0.000751 -0.001947 -0.000005 23 O 0.000001 0.000005 0.550053 -0.019184 0.048570 -0.000052 24 H -0.000000 -0.000014 0.000112 0.000039 -0.000096 0.000024 25 N 0.000001 0.000147 0.000037 0.000545 0.000868 0.000224 26 H 0.000010 -0.000050 -0.000705 -0.000128 -0.002537 -0.000663 27 C -0.000001 0.000001 0.000060 -0.000389 0.000279 -0.000849 28 H -0.000000 -0.000001 -0.000003 -0.000004 -0.000047 0.000017 29 H 0.000003 -0.000038 0.000015 0.000435 -0.000388 0.000316 30 H -0.000000 0.000002 0.000018 -0.000024 0.000137 0.000097 13 14 15 16 17 18 1 C 0.004796 -0.000320 -0.009891 0.556336 -0.012031 0.000074 2 O 0.000157 0.016930 0.000030 -0.001610 -0.000046 -0.000000 3 H -0.000104 -0.003488 0.000200 -0.000233 0.000067 0.000001 4 H -0.000030 -0.000874 -0.000063 0.004527 0.000013 -0.000000 5 C -0.000239 -0.005667 0.004469 -0.078864 0.002201 0.000001 6 H 0.000015 -0.000093 0.000248 0.009797 0.000062 -0.000000 7 H 0.000051 0.000321 0.001714 0.001245 -0.000158 0.000000 8 H 0.000365 0.004221 -0.002141 0.000588 -0.000117 0.000000 9 C -0.000005 0.000007 -0.000010 0.002280 -0.027420 0.338030 10 N -0.019157 -0.050158 -0.028334 -0.094334 -0.001619 -0.000122 11 H -0.010928 0.002642 0.003208 0.000797 0.005797 0.001685 12 C 0.402509 0.407490 0.407777 0.002664 -0.000157 0.000001 13 H 0.526719 -0.025209 -0.021116 -0.000232 -0.000007 -0.000004 14 H -0.025209 0.539251 -0.033268 0.000196 -0.000006 -0.000000 15 H -0.021116 -0.033268 0.542205 -0.000091 -0.000006 -0.000000 16 O -0.000232 0.000196 -0.000091 8.023822 0.087505 0.000052 17 H -0.000007 -0.000006 -0.000006 0.087505 0.335555 0.005169 18 C -0.000004 -0.000000 -0.000000 0.000052 0.005169 4.972019 19 H 0.000001 0.000000 0.000000 0.000013 -0.000283 0.395424 20 H -0.000000 0.000000 0.000000 0.000006 -0.000127 0.391385 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000222 0.389817 22 O 0.000004 0.000000 0.000001 -0.035098 0.296363 -0.087834 23 O 0.000131 -0.000069 -0.000053 -0.001343 0.005385 -0.071728 24 H 0.000003 -0.000074 -0.000001 -0.000006 0.000004 0.000022 25 N -0.000196 -0.000191 0.000061 -0.000047 0.000054 -0.000055 26 H 0.000176 -0.000110 0.000029 0.000179 -0.000010 -0.000138 27 C -0.000583 0.000606 0.000055 -0.000000 -0.000009 0.000002 28 H 0.000016 0.000186 -0.000014 0.000000 -0.000000 -0.000000 29 H 0.002402 -0.002050 0.000226 -0.000003 -0.000000 0.000003 30 H -0.000046 0.000084 -0.000003 0.000000 -0.000000 -0.000009 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.001013 0.000512 -0.000088 2 O -0.000000 0.000000 0.000000 0.000000 -0.000001 0.001626 3 H -0.000000 -0.000000 0.000000 -0.000003 -0.000070 -0.004108 4 H -0.000000 -0.000000 -0.000000 0.000009 -0.000004 0.000075 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000021 0.000005 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000014 9 C -0.036975 -0.027083 -0.024542 0.376933 0.550053 0.000112 10 N 0.000007 0.000010 0.000004 0.000751 -0.019184 0.000039 11 H -0.000050 -0.000200 -0.000018 -0.001947 0.048570 -0.000096 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000052 0.000024 13 H 0.000001 -0.000000 0.000000 0.000004 0.000131 0.000003 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000069 -0.000074 15 H 0.000000 0.000000 0.000000 0.000001 -0.000053 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035098 -0.001343 -0.000006 17 H -0.000283 -0.000127 -0.000222 0.296363 0.005385 0.000004 18 C 0.395424 0.391385 0.389817 -0.087834 -0.071728 0.000022 19 H 0.515018 -0.016311 -0.015477 0.004559 0.008750 -0.000002 20 H -0.016311 0.508022 -0.016906 0.004132 0.001454 -0.000000 21 H -0.015477 -0.016906 0.508417 0.003310 0.000840 0.000003 22 O 0.004559 0.004132 0.003310 7.855864 -0.081566 -0.000012 23 O 0.008750 0.001454 0.000840 -0.081566 7.976413 -0.000075 24 H -0.000002 -0.000000 0.000003 -0.000012 -0.000075 0.482973 25 N -0.000006 -0.000002 0.000034 0.000017 -0.010233 0.365898 26 H 0.000100 0.000063 -0.000261 -0.000173 0.026953 -0.028240 27 C 0.000009 -0.000000 -0.000001 0.000002 0.000790 -0.039315 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000012 -0.006267 29 H 0.000000 -0.000000 -0.000000 -0.000001 0.000274 0.008886 30 H 0.000013 0.000000 0.000000 0.000002 0.000281 -0.006168 25 26 27 28 29 30 1 C -0.000101 0.002096 -0.000078 -0.000014 0.000116 -0.000007 2 O -0.030710 0.001714 0.000932 0.000600 0.000183 -0.000098 3 H 0.067486 -0.004570 -0.006342 -0.002326 -0.002530 0.001663 4 H 0.003702 0.000144 -0.000022 -0.000007 0.000033 -0.000003 5 C 0.000028 -0.000036 0.000003 0.000001 0.000003 -0.000000 6 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000010 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000147 -0.000050 0.000001 -0.000001 -0.000038 0.000002 9 C 0.000037 -0.000705 0.000060 -0.000003 0.000015 0.000018 10 N 0.000545 -0.000128 -0.000389 -0.000004 0.000435 -0.000024 11 H 0.000868 -0.002537 0.000279 -0.000047 -0.000388 0.000137 12 C 0.000224 -0.000663 -0.000849 0.000017 0.000316 0.000097 13 H -0.000196 0.000176 -0.000583 0.000016 0.002402 -0.000046 14 H -0.000191 -0.000110 0.000606 0.000186 -0.002050 0.000084 15 H 0.000061 0.000029 0.000055 -0.000014 0.000226 -0.000003 16 O -0.000047 0.000179 -0.000000 0.000000 -0.000003 0.000000 17 H 0.000054 -0.000010 -0.000009 -0.000000 -0.000000 -0.000000 18 C -0.000055 -0.000138 0.000002 -0.000000 0.000003 -0.000009 19 H -0.000006 0.000100 0.000009 0.000000 0.000000 0.000013 20 H -0.000002 0.000063 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000261 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000017 -0.000173 0.000002 0.000000 -0.000001 0.000002 23 O -0.010233 0.026953 0.000790 -0.000012 0.000274 0.000281 24 H 0.365898 -0.028240 -0.039315 -0.006267 0.008886 -0.006168 25 N 6.613671 0.356258 0.286523 -0.030361 -0.035404 -0.033551 26 H 0.356258 0.469320 -0.041951 0.008354 -0.006408 -0.006755 27 C 0.286523 -0.041951 4.787115 0.407857 0.407233 0.417124 28 H -0.030361 0.008354 0.407857 0.551917 -0.024282 -0.032974 29 H -0.035404 -0.006408 0.407233 -0.024282 0.564984 -0.034677 30 H -0.033551 -0.006755 0.417124 -0.032974 -0.034677 0.582457 Mulliken charges: 1 1 C 0.333196 2 O -0.546928 3 H 0.284596 4 H 0.245517 5 C -0.385619 6 H 0.149087 7 H 0.150390 8 H 0.161587 9 C 0.322759 10 N -0.391112 11 H 0.257075 12 C -0.219927 13 H 0.140510 14 H 0.149642 15 H 0.134767 16 O -0.478153 17 H 0.304044 18 C -0.333794 19 H 0.145214 20 H 0.155556 21 H 0.155001 22 O -0.336214 23 O -0.436048 24 H 0.224795 25 N -0.554699 26 H 0.227335 27 C -0.219050 28 H 0.127365 29 H 0.120667 30 H 0.112438 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333196 2 O -0.016814 5 C 0.075445 9 C 0.322759 10 N -0.134037 12 C 0.204993 16 O -0.478153 18 C 0.121978 22 O -0.032170 23 O -0.436048 25 N -0.102568 27 C 0.141420 APT charges: 1 1 C 1.279264 2 O -0.800963 3 H 0.509775 4 H 0.279444 5 C -0.129685 6 H 0.036439 7 H 0.020077 8 H 0.072116 9 C 1.394057 10 N -0.857207 11 H 0.366362 12 C 0.349067 13 H 0.012978 14 H -0.005705 15 H -0.016388 16 O -1.158021 17 H 0.724714 18 C -0.116002 19 H 0.024936 20 H 0.036002 21 H 0.036797 22 O -1.034368 23 O -1.058076 24 H 0.147982 25 N -0.602045 26 H 0.253027 27 C 0.346876 28 H -0.022514 29 H -0.013864 30 H -0.075075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279264 2 O -0.011744 5 C -0.001053 9 C 1.394057 10 N -0.490844 12 C 0.339952 16 O -1.158021 18 C -0.018267 22 O -0.309655 23 O -1.058076 25 N -0.201036 27 C 0.235423 Electronic spatial extent (au): = 3027.9479 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5989 Y= 2.0151 Z= 2.1141 Tot= 3.3296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1318 YY= -73.4180 ZZ= -73.2732 XY= 7.6608 XZ= -8.0109 YZ= -2.6966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1425 YY= -1.1437 ZZ= -0.9988 XY= 7.6608 XZ= -8.0109 YZ= -2.6966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.8288 YYY= 30.2939 ZZZ= -8.0252 XYY= -8.4903 XXY= -18.0013 XXZ= 19.8007 XZZ= 2.0690 YZZ= 1.3199 YYZ= 0.2162 XYZ= -13.9065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1987.0886 YYYY= -1259.5216 ZZZZ= -425.7400 XXXY= 37.1227 XXXZ= -43.5660 YYYX= 6.2385 YYYZ= -35.1425 ZZZX= -11.5611 ZZZY= 1.5106 XXYY= -566.2804 XXZZ= -435.4598 YYZZ= -286.1773 XXYZ= 4.0755 YYXZ= 0.4643 ZZXY= 17.9368 N-N= 7.963911046975D+02 E-N=-3.116411289561D+03 KE= 6.477471789461D+02 Exact polarizability: 128.179 1.845 114.487 -6.807 14.455 102.346 Approx polarizability: 110.415 -3.143 106.836 -7.150 14.953 101.354 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001611 0.000003752 -0.000012068 2 8 -0.000001948 0.000003362 -0.000000240 3 1 -0.000000129 0.000000527 -0.000000640 4 1 0.000005033 -0.000004659 0.000009308 5 6 -0.000001784 0.000000686 0.000001289 6 1 0.000000298 0.000000002 0.000000592 7 1 0.000000407 -0.000000754 0.000001436 8 1 0.000002984 -0.000008740 0.000004555 9 6 0.000001717 -0.000004942 -0.000005910 10 7 -0.000003416 0.000005077 -0.000001750 11 1 0.000001809 0.000000948 -0.000000492 12 6 0.000000169 -0.000004021 -0.000002984 13 1 0.000000111 0.000001340 -0.000000546 14 1 -0.000002647 -0.000000670 0.000001304 15 1 -0.000000411 0.000001375 -0.000000121 16 8 -0.000002663 -0.000001704 0.000004768 17 1 -0.000003308 0.000000638 -0.000002645 18 6 -0.000000444 0.000000894 0.000001155 19 1 -0.000000133 0.000000425 -0.000000212 20 1 0.000000195 -0.000000065 0.000000337 21 1 0.000000195 -0.000000394 -0.000000302 22 8 0.000004397 0.000001958 0.000004050 23 8 -0.000003128 0.000004726 0.000000626 24 1 0.000002966 -0.000004006 -0.000000834 25 7 -0.000002208 0.000000233 -0.000001698 26 1 0.000002550 0.000000160 0.000003725 27 6 -0.000001506 0.000000375 0.000000531 28 1 -0.000000047 0.000000712 -0.000000822 29 1 -0.000001034 0.000001358 -0.000001035 30 1 0.000000363 0.000001408 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012068 RMS 0.000002913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000079501 RMS 0.000013602 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 0 0 Eigenvalues --- -0.00065 0.00018 0.00036 0.00104 0.00160 Eigenvalues --- 0.00204 0.00253 0.00373 0.00539 0.00591 Eigenvalues --- 0.00709 0.00755 0.01028 0.01672 0.01798 Eigenvalues --- 0.02120 0.02297 0.02549 0.02701 0.03111 Eigenvalues --- 0.03211 0.03669 0.03921 0.04760 0.04935 Eigenvalues --- 0.05001 0.05332 0.05436 0.05457 0.05564 Eigenvalues --- 0.05987 0.06130 0.06481 0.08987 0.10347 Eigenvalues --- 0.10911 0.12336 0.12450 0.12945 0.13015 Eigenvalues --- 0.13284 0.13361 0.13765 0.13840 0.13981 Eigenvalues --- 0.14786 0.17490 0.17566 0.17744 0.18016 Eigenvalues --- 0.20444 0.22194 0.23681 0.25258 0.26979 Eigenvalues --- 0.27952 0.32508 0.33409 0.33532 0.33979 Eigenvalues --- 0.34195 0.34216 0.34372 0.34434 0.34758 Eigenvalues --- 0.34830 0.34884 0.35512 0.35562 0.37251 Eigenvalues --- 0.38227 0.38994 0.42413 0.43406 0.45187 Eigenvalues --- 0.45748 0.47028 0.50119 0.52630 0.55702 Eigenvalues --- 0.77766 0.82984 1.36810 2.44566 Use linear search instead of GDIIS. RFO step: Lambda=-6.48729889D-04 EMin=-6.48416964D-04 I= 1 Eig= -6.48D-04 Dot1= -5.32D-06 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.32D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 6.82D-06. Quintic linear search produced a step of 0.00104. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13436783 RMS(Int)= 0.00649130 Iteration 2 RMS(Cart)= 0.01513457 RMS(Int)= 0.00072818 Iteration 3 RMS(Cart)= 0.00015695 RMS(Int)= 0.00072496 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00072496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84217 0.00000 0.00000 -0.00079 -0.00079 2.84138 R2 2.52932 -0.00000 0.00000 -0.00082 -0.00082 2.52850 R3 2.34519 -0.00001 -0.00000 0.00093 0.00089 2.34608 R4 1.85775 -0.00001 0.00000 -0.00181 -0.00181 1.85594 R5 1.81137 0.00000 -0.00000 0.00116 0.00116 1.81252 R6 3.48021 -0.00001 -0.00001 0.02033 0.02031 3.50053 R7 2.05536 -0.00000 0.00000 -0.00006 -0.00006 2.05530 R8 2.06459 0.00000 0.00000 -0.00046 -0.00046 2.06412 R9 2.06371 -0.00001 -0.00000 -0.00036 -0.00036 2.06335 R10 2.83820 -0.00000 0.00000 0.00001 0.00001 2.83822 R11 2.47353 0.00001 -0.00000 -0.00028 -0.00026 2.47327 R12 2.31116 0.00001 0.00000 0.00005 0.00009 2.31125 R13 1.92377 0.00000 -0.00000 0.00081 0.00081 1.92458 R14 2.74042 -0.00000 0.00000 -0.00098 -0.00098 2.73944 R15 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R16 2.06732 0.00000 -0.00000 0.00069 0.00069 2.06801 R17 2.06297 -0.00000 0.00000 -0.00022 -0.00022 2.06275 R18 2.99774 0.00001 -0.00000 0.00338 0.00337 3.00111 R19 1.90564 0.00001 0.00000 -0.00077 -0.00078 1.90486 R20 2.05495 -0.00000 -0.00000 0.00002 0.00002 2.05497 R21 2.06256 0.00000 0.00000 -0.00018 -0.00018 2.06237 R22 2.06357 0.00000 -0.00000 0.00018 0.00018 2.06375 R23 3.93085 -0.00001 -0.00000 -0.01335 -0.01335 3.91750 R24 1.91589 -0.00000 -0.00000 0.00008 0.00008 1.91597 R25 1.92107 -0.00000 0.00000 0.00026 0.00025 1.92132 R26 2.76650 0.00000 0.00000 -0.00047 -0.00047 2.76603 R27 2.06370 0.00000 -0.00000 -0.00003 -0.00003 2.06367 R28 2.06303 -0.00000 0.00000 0.00014 0.00014 2.06316 R29 2.07288 0.00000 -0.00000 0.00038 0.00038 2.07325 A1 2.05851 -0.00000 -0.00000 0.00253 0.00252 2.06103 A2 2.10203 -0.00001 0.00000 -0.00122 -0.00123 2.10081 A3 2.12260 0.00001 0.00000 -0.00127 -0.00127 2.12133 A4 1.80791 -0.00001 -0.00000 -0.00299 -0.00299 1.80493 A5 1.89645 -0.00000 0.00000 -0.00032 -0.00033 1.89612 A6 1.93916 -0.00000 -0.00000 0.00360 0.00360 1.94275 A7 1.90309 0.00000 0.00000 -0.00205 -0.00205 1.90104 A8 1.91243 0.00000 -0.00000 0.00165 0.00165 1.91408 A9 1.91686 -0.00000 0.00000 -0.00435 -0.00436 1.91250 A10 1.89584 -0.00000 -0.00000 0.00135 0.00135 1.89719 A11 1.97637 -0.00003 -0.00000 -0.00067 -0.00074 1.97563 A12 2.14448 -0.00002 0.00000 -0.00019 -0.00026 2.14422 A13 2.16233 0.00005 0.00000 0.00085 0.00101 2.16333 A14 2.00586 0.00000 0.00000 -0.00191 -0.00201 2.00385 A15 2.17547 -0.00001 0.00000 -0.00242 -0.00252 2.17294 A16 2.06120 0.00000 0.00000 -0.00261 -0.00271 2.05848 A17 1.89097 -0.00000 -0.00000 0.00004 0.00004 1.89101 A18 1.93666 0.00000 -0.00000 0.00032 0.00032 1.93698 A19 1.94207 0.00000 0.00000 0.00143 0.00143 1.94350 A20 1.90698 -0.00000 0.00000 -0.00266 -0.00266 1.90432 A21 1.88141 -0.00000 0.00000 0.00094 0.00094 1.88235 A22 1.90463 -0.00000 0.00000 -0.00014 -0.00014 1.90449 A23 2.20331 0.00004 -0.00001 0.00077 0.00080 2.20412 A24 1.92200 0.00000 0.00000 0.00024 0.00024 1.92224 A25 1.91270 -0.00000 -0.00001 0.00084 0.00083 1.91354 A26 1.90786 0.00000 0.00001 -0.00093 -0.00092 1.90693 A27 1.92416 0.00000 -0.00000 0.00059 0.00058 1.92475 A28 1.92067 0.00000 0.00000 -0.00072 -0.00071 1.91996 A29 1.87582 -0.00000 -0.00000 -0.00004 -0.00004 1.87578 A30 1.94752 0.00008 0.00000 0.00263 0.00281 1.95032 A31 2.15704 0.00002 0.00001 0.02652 0.02662 2.18366 A32 1.86042 0.00001 0.00002 -0.02089 -0.02335 1.83706 A33 1.91204 -0.00001 0.00001 -0.01035 -0.01168 1.90037 A34 1.99687 -0.00000 -0.00002 0.02182 0.02388 2.02076 A35 1.86081 -0.00000 -0.00000 -0.00351 -0.00407 1.85674 A36 1.91590 -0.00001 -0.00000 -0.00001 0.00120 1.91710 A37 1.91246 0.00001 -0.00000 0.01046 0.01086 1.92333 A38 1.91286 0.00000 -0.00000 -0.00058 -0.00058 1.91229 A39 1.90640 0.00000 -0.00000 0.00127 0.00127 1.90767 A40 1.98857 -0.00000 -0.00000 0.00104 0.00103 1.98961 A41 1.87647 -0.00000 -0.00000 -0.00085 -0.00085 1.87562 A42 1.89144 -0.00000 0.00000 -0.00169 -0.00169 1.88975 A43 1.88476 -0.00000 0.00000 0.00071 0.00070 1.88546 A44 3.15165 -0.00002 -0.00001 -0.00538 -0.00540 3.14625 A45 3.22195 0.00005 0.00001 -0.00400 -0.00398 3.21797 A46 3.03865 -0.00002 0.00006 -0.08825 -0.08858 2.95006 A47 3.09729 0.00000 0.00001 -0.02015 -0.02002 3.07727 A48 3.23017 0.00005 -0.00001 0.01006 0.01021 3.24038 A49 2.96784 0.00001 -0.00002 0.19642 0.19777 3.16561 D1 -3.08339 0.00000 -0.00003 0.02774 0.02771 -3.05567 D2 -0.97813 0.00000 -0.00003 0.03181 0.03178 -0.94635 D3 1.11087 0.00000 -0.00003 0.03439 0.03436 1.14523 D4 0.04756 -0.00000 -0.00003 0.03156 0.03153 0.07910 D5 2.15282 -0.00000 -0.00004 0.03564 0.03560 2.18842 D6 -2.04136 -0.00000 -0.00004 0.03822 0.03818 -2.00318 D7 -3.03691 0.00000 -0.00001 0.00115 0.00113 -3.03578 D8 -0.20492 0.00000 -0.00000 -0.02503 -0.02503 -0.22995 D9 0.11545 0.00000 -0.00001 -0.00272 -0.00274 0.11272 D10 2.94745 0.00000 0.00000 -0.02890 -0.02890 2.91855 D11 -3.06293 0.00002 0.00004 -0.03825 -0.03820 -3.10113 D12 0.06762 0.00002 0.00003 -0.03426 -0.03423 0.03340 D13 1.23560 0.00001 -0.00010 0.10879 0.10803 1.34363 D14 -0.76372 0.00001 -0.00011 0.13235 0.13300 -0.63072 D15 -2.92767 0.00000 -0.00009 0.10890 0.10870 -2.81897 D16 -3.09628 0.00000 -0.00007 0.01494 0.01486 -3.08142 D17 -0.97676 0.00000 -0.00008 0.01637 0.01628 -0.96048 D18 1.07483 0.00000 -0.00008 0.01626 0.01618 1.09101 D19 0.04881 -0.00000 -0.00008 0.01531 0.01523 0.06404 D20 2.16833 -0.00000 -0.00009 0.01674 0.01665 2.18498 D21 -2.06326 -0.00000 -0.00009 0.01663 0.01654 -2.04672 D22 -3.12149 0.00001 -0.00002 0.00656 0.00661 -3.11488 D23 0.01656 0.00002 -0.00001 0.00618 0.00624 0.02280 D24 1.82487 0.00001 0.00009 -0.10460 -0.10444 1.72043 D25 -1.31284 0.00001 0.00008 -0.10419 -0.10403 -1.41687 D26 3.04771 0.00000 0.00001 0.01302 0.01302 3.06073 D27 -1.14198 0.00000 0.00001 0.00997 0.00997 -1.13201 D28 0.98235 0.00000 0.00001 0.01100 0.01100 0.99336 D29 -0.41245 0.00000 0.00002 -0.01380 -0.01377 -0.42623 D30 1.68104 0.00000 0.00002 -0.01685 -0.01682 1.66422 D31 -2.47781 0.00000 0.00002 -0.01582 -0.01579 -2.49360 D32 -0.32804 0.00003 -0.00004 0.07118 0.07117 -0.25687 D33 1.39439 0.00001 0.00003 -0.08408 -0.07876 1.31564 D34 -0.66005 0.00003 -0.00001 0.03947 0.03544 -0.62461 D35 -2.75886 0.00001 0.00002 -0.02508 -0.02607 -2.78493 D36 -0.98031 -0.00001 -0.00002 0.00702 0.00755 -0.97275 D37 1.07131 -0.00000 -0.00002 0.00640 0.00694 1.07825 D38 -3.10277 -0.00000 -0.00002 0.00892 0.00946 -3.09331 D39 1.10998 0.00000 -0.00001 -0.00520 -0.00563 1.10435 D40 -3.12158 0.00000 -0.00001 -0.00581 -0.00625 -3.12783 D41 -1.01248 0.00000 -0.00001 -0.00329 -0.00373 -1.01620 D42 -3.13523 0.00000 -0.00001 -0.00336 -0.00350 -3.13873 D43 -1.08361 0.00000 -0.00001 -0.00398 -0.00412 -1.08773 D44 1.02549 0.00000 -0.00001 -0.00146 -0.00159 1.02390 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.715337 0.001800 NO RMS Displacement 0.138271 0.001200 NO Predicted change in Energy=-5.074097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222814 -1.543876 0.111868 2 8 0 -2.097828 0.641915 -1.722640 3 1 0 -1.441185 1.246930 -1.313571 4 1 0 -1.563530 -0.095414 -2.024027 5 6 0 -2.633788 -2.047427 -0.016129 6 1 0 -2.647649 -2.864010 -0.734400 7 1 0 -3.019516 -2.396142 0.944446 8 1 0 -3.268758 -1.234477 -0.374077 9 6 0 2.567117 -0.384529 0.043574 10 7 0 -0.971275 -0.600007 1.026280 11 1 0 -0.024044 -0.226441 1.005489 12 6 0 -1.989629 0.168572 1.714556 13 1 0 -1.500526 0.799389 2.456119 14 1 0 -2.542736 0.801947 1.014202 15 1 0 -2.691700 -0.481946 2.239365 16 8 0 -0.324256 -2.003895 -0.610824 17 1 0 1.214540 -1.614458 -0.560066 18 6 0 4.039979 -0.103011 -0.041216 19 1 0 4.291285 0.762640 0.567079 20 1 0 4.600404 -0.977091 0.294903 21 1 0 4.312266 0.080499 -1.082775 22 8 0 2.209358 -1.460043 -0.610820 23 8 0 1.789638 0.329307 0.661506 24 1 0 0.305523 2.790450 -1.433146 25 7 0 -0.130629 2.360448 -0.625163 26 1 0 0.585486 1.790925 -0.181837 27 6 0 -0.596032 3.396328 0.298327 28 1 0 -1.366272 3.999573 -0.186845 29 1 0 -1.051218 2.923787 1.170961 30 1 0 0.196193 4.068523 0.650748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.984754 0.000000 3 H 3.141363 0.982121 0.000000 4 H 2.603110 0.959147 1.523681 0.000000 5 C 1.503594 3.229860 3.736100 2.997910 0.000000 6 H 2.118745 3.683806 4.323288 3.240922 1.087618 7 H 2.155848 4.146402 4.567465 4.028036 1.092287 8 H 2.125502 2.590472 3.221809 2.632033 1.091880 9 C 3.963878 5.092623 4.535414 4.628262 5.460606 10 N 1.338024 3.219946 3.017763 3.147976 2.438358 11 H 1.992798 3.535154 3.091464 3.400758 3.342224 12 C 2.467608 3.471322 3.260858 3.772035 2.884590 13 H 3.326188 4.224168 3.796626 4.569064 3.937087 14 H 2.838888 2.777384 2.613418 3.315862 3.031304 15 H 2.794917 4.160917 4.144412 4.427040 2.746149 16 O 1.241494 3.373722 3.508453 2.678664 2.385267 17 H 2.529263 4.173078 3.975951 3.488316 3.910622 18 C 5.458618 6.407400 5.786569 5.943981 6.951299 19 H 5.994374 6.788089 6.052486 6.459794 7.496215 20 H 5.853599 7.180389 6.635831 6.644463 7.319557 21 H 5.890915 6.466369 5.875034 5.953309 7.342580 22 O 3.508434 4.919982 4.598698 4.253710 4.914748 23 O 3.589677 4.571025 3.896303 4.316968 5.067026 24 H 4.848636 3.236681 2.334040 3.488655 5.835456 25 N 4.120659 2.833317 1.852400 3.168798 5.105496 26 H 3.804880 3.300677 2.384144 3.401501 5.012398 27 C 4.983297 3.731821 2.816454 4.303678 5.821152 28 H 5.553345 3.764001 2.975259 4.492557 6.180772 29 H 4.594685 3.830829 3.022717 4.425605 5.350390 30 H 5.814035 4.757851 3.808010 5.252563 6.771881 6 7 8 9 10 6 H 0.000000 7 H 1.782053 0.000000 8 H 1.780726 1.774850 0.000000 9 C 5.826393 6.005716 5.912215 0.000000 10 N 3.322037 2.725451 2.764413 3.678636 0.000000 11 H 4.106981 3.699214 3.667085 2.768463 1.018446 12 C 3.953091 2.869058 2.822606 4.884879 1.449649 13 H 4.991572 3.847583 3.908102 4.875219 2.069506 14 H 4.062986 3.234185 2.569329 5.334833 2.105970 15 H 3.810439 2.334186 2.780176 5.699662 2.108406 16 O 2.480569 3.136423 3.052564 3.377961 2.251587 17 H 4.063038 4.560900 4.503214 1.925247 2.885029 18 C 7.268286 7.487753 7.403286 1.501919 5.147739 19 H 7.936954 7.972961 7.875817 2.136073 5.455475 20 H 7.560040 7.778097 7.901740 2.132734 5.632115 21 H 7.565178 7.999900 7.726794 2.128487 5.729486 22 O 5.057363 5.535003 5.487867 1.308798 3.679156 23 O 5.642282 5.534987 5.394926 1.223060 2.935869 24 H 6.417350 6.603754 5.486087 4.168453 4.378834 25 N 5.800197 5.782256 4.778534 3.906397 3.492599 26 H 5.694463 5.638801 4.903592 2.951317 3.098324 27 C 6.668395 6.312167 5.388873 4.936121 4.079390 28 H 7.003607 6.702104 5.572233 5.894488 4.773241 29 H 6.299014 5.676895 4.959413 5.030736 3.527669 30 H 7.620111 7.226267 6.417006 5.081300 4.826923 11 12 13 14 15 11 H 0.000000 12 C 2.126579 0.000000 13 H 2.310120 1.089526 0.000000 14 H 2.720564 1.094342 1.779137 0.000000 15 H 2.950275 1.091560 1.762866 1.780897 0.000000 16 O 2.421144 3.591723 4.318350 3.928754 4.005583 17 H 2.431388 4.315067 4.721823 4.736503 4.937419 18 C 4.198465 6.285910 6.143957 6.727926 7.117593 19 H 4.448881 6.412449 6.092200 6.848745 7.287497 20 H 4.738558 6.837872 6.711787 7.396406 7.563126 21 H 4.822721 6.895411 6.843181 7.204780 7.772290 22 O 3.020317 5.068654 5.317366 5.508148 5.753312 23 O 1.927854 3.926526 3.777141 4.372327 4.819767 24 H 3.893223 4.695742 4.727845 4.249264 5.760144 25 N 3.059801 3.706007 3.715888 3.306767 4.779520 26 H 2.418892 3.586022 3.506195 3.492043 4.665631 27 C 3.735198 3.790281 3.495464 3.321589 4.816686 28 H 4.591561 4.322090 4.152645 3.612671 5.265669 29 H 3.317590 2.960966 2.523207 2.598346 3.928318 30 H 4.315213 4.595555 4.101885 4.278359 5.618755 16 17 18 19 20 16 O 0.000000 17 H 1.588121 0.000000 18 C 4.794200 3.246041 0.000000 19 H 5.508574 4.048137 1.087442 0.000000 20 H 5.111453 3.549829 1.091361 1.787819 0.000000 21 H 5.105367 3.569596 1.092090 1.785433 1.760545 22 O 2.591327 1.008010 2.348863 3.265300 2.602053 23 O 3.395762 2.366686 2.396821 2.540656 3.121135 24 H 4.904954 4.581681 4.925012 4.898899 5.968796 25 N 4.368659 4.196855 4.878892 4.850541 5.862454 26 H 3.925853 3.483591 3.942118 3.918060 4.899874 27 C 5.482958 5.396572 5.818355 5.558274 6.791889 28 H 6.107960 6.190091 6.788222 6.561561 7.784632 29 H 5.290111 5.359644 6.045756 5.794615 6.922800 30 H 6.223881 5.899100 5.714473 5.263615 6.706857 21 22 23 24 25 21 H 0.000000 22 O 2.649195 0.000000 23 O 3.077024 2.235341 0.000000 24 H 4.849802 4.729428 3.556317 0.000000 25 N 5.014667 4.480167 3.077089 1.013887 0.000000 26 H 4.198349 3.659205 2.073051 1.625793 1.016717 27 C 6.082232 5.681646 3.902556 2.043988 1.463722 28 H 6.957559 6.540053 4.914298 2.410424 2.098968 29 H 6.475382 5.746656 3.880893 2.939370 2.095447 30 H 5.987611 6.017427 4.064594 2.447047 2.156915 26 27 28 29 30 26 H 0.000000 27 C 2.050332 0.000000 28 H 2.947458 1.092047 0.000000 29 H 2.406707 1.091778 1.760742 0.000000 30 H 2.456053 1.097117 1.774152 1.771180 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256541 -1.505224 0.116354 2 8 0 -2.039981 0.651871 -1.792027 3 1 0 -1.383716 1.254528 -1.378890 4 1 0 -1.511383 -0.101846 -2.061205 5 6 0 -2.672571 -1.986284 -0.039326 6 1 0 -2.681830 -2.819259 -0.738597 7 1 0 -3.090997 -2.305194 0.917914 8 1 0 -3.282236 -1.170781 -0.433613 9 6 0 2.554719 -0.415954 0.127163 10 7 0 -1.012768 -0.544638 1.015330 11 1 0 -0.058546 -0.188711 1.012372 12 6 0 -2.035221 0.258152 1.656891 13 1 0 -1.555074 0.897473 2.397023 14 1 0 -2.556983 0.884587 0.926872 15 1 0 -2.763432 -0.367070 2.176803 16 8 0 -0.347138 -1.998255 -0.570096 17 1 0 1.196648 -1.635379 -0.485389 18 6 0 4.034332 -0.162975 0.077069 19 1 0 4.284843 0.712187 0.671935 20 1 0 4.568960 -1.038762 0.448874 21 1 0 4.338540 -0.009080 -0.960445 22 8 0 2.195183 -1.500068 -0.511885 23 8 0 1.773926 0.326132 0.706427 24 1 0 0.393996 2.763220 -1.485326 25 7 0 -0.072139 2.360352 -0.680104 26 1 0 0.620801 1.788734 -0.203866 27 6 0 -0.543452 3.425978 0.205778 28 1 0 -1.288710 4.031283 -0.314572 29 1 0 -1.031180 2.982460 1.076061 30 1 0 0.251126 4.092014 0.564536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7978950 0.5595068 0.4082385 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.4603360551 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 797.4406561657 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999768 0.011236 0.015083 0.010537 Ang= 2.47 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15417867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2256 1708. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2259 1720. Error on total polarization charges = 0.00556 SCF Done: E(RwB97XD) = -649.941569226 A.U. after 16 cycles NFock= 16 Conv=0.45D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.66D+01 1.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.85D+00 3.23D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.70D-02 3.22D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.24D-04 3.01D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.03D-06 2.06D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.65D-08 1.24D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.05D-11 1.11D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.53D-13 8.16D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.52D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 115.07 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27262 -19.23686 -19.22199 -19.20015 -14.45239 Alpha occ. eigenvalues -- -14.41763 -10.42462 -10.39648 -10.31668 -10.30147 Alpha occ. eigenvalues -- -10.29032 -10.28149 -1.21099 -1.15136 -1.11717 Alpha occ. eigenvalues -- -1.07282 -1.02957 -0.98574 -0.85693 -0.84345 Alpha occ. eigenvalues -- -0.80599 -0.76283 -0.70839 -0.67411 -0.61337 Alpha occ. eigenvalues -- -0.58723 -0.58553 -0.58196 -0.57362 -0.56825 Alpha occ. eigenvalues -- -0.56308 -0.56078 -0.53254 -0.50743 -0.50415 Alpha occ. eigenvalues -- -0.49844 -0.49535 -0.48488 -0.48181 -0.47725 Alpha occ. eigenvalues -- -0.46397 -0.46260 -0.45447 -0.44019 -0.40542 Alpha occ. eigenvalues -- -0.37473 -0.36576 -0.35483 -0.34319 -0.33662 Alpha virt. eigenvalues -- 0.07765 0.09137 0.10993 0.13145 0.13878 Alpha virt. eigenvalues -- 0.14692 0.16608 0.17470 0.17969 0.18955 Alpha virt. eigenvalues -- 0.19486 0.19843 0.20354 0.21585 0.22530 Alpha virt. eigenvalues -- 0.23024 0.24399 0.24981 0.26652 0.27060 Alpha virt. eigenvalues -- 0.28436 0.28987 0.31209 0.32858 0.34961 Alpha virt. eigenvalues -- 0.36281 0.37275 0.38377 0.39181 0.39441 Alpha virt. eigenvalues -- 0.40337 0.41733 0.42050 0.42585 0.43431 Alpha virt. eigenvalues -- 0.45927 0.48308 0.48667 0.48819 0.50023 Alpha virt. eigenvalues -- 0.51253 0.51898 0.53970 0.54823 0.56310 Alpha virt. eigenvalues -- 0.57067 0.57351 0.58552 0.60578 0.62499 Alpha virt. eigenvalues -- 0.64100 0.64369 0.65259 0.65574 0.65975 Alpha virt. eigenvalues -- 0.66460 0.66970 0.67696 0.68421 0.69236 Alpha virt. eigenvalues -- 0.69729 0.70675 0.71926 0.73639 0.74842 Alpha virt. eigenvalues -- 0.76680 0.78679 0.81441 0.82821 0.84944 Alpha virt. eigenvalues -- 0.85442 0.86685 0.88011 0.89324 0.91842 Alpha virt. eigenvalues -- 0.93042 0.94946 0.95409 0.98164 1.00003 Alpha virt. eigenvalues -- 1.02916 1.05131 1.07274 1.09597 1.10828 Alpha virt. eigenvalues -- 1.12040 1.14039 1.15264 1.15771 1.19070 Alpha virt. eigenvalues -- 1.20560 1.21659 1.23921 1.25607 1.27944 Alpha virt. eigenvalues -- 1.29450 1.33417 1.34104 1.36425 1.39661 Alpha virt. eigenvalues -- 1.41749 1.42091 1.44490 1.47790 1.48652 Alpha virt. eigenvalues -- 1.49110 1.50665 1.51223 1.52154 1.52463 Alpha virt. eigenvalues -- 1.53082 1.54629 1.55298 1.55824 1.56658 Alpha virt. eigenvalues -- 1.57312 1.58025 1.58240 1.59474 1.60317 Alpha virt. eigenvalues -- 1.60997 1.61550 1.62826 1.63333 1.64409 Alpha virt. eigenvalues -- 1.66887 1.68708 1.70564 1.71764 1.73100 Alpha virt. eigenvalues -- 1.75565 1.78740 1.79131 1.81342 1.81850 Alpha virt. eigenvalues -- 1.82744 1.84072 1.85973 1.86628 1.88298 Alpha virt. eigenvalues -- 1.90454 1.90549 1.91325 1.94091 1.94412 Alpha virt. eigenvalues -- 1.96822 1.97162 2.02018 2.06734 2.09687 Alpha virt. eigenvalues -- 2.10362 2.12595 2.13205 2.14337 2.16559 Alpha virt. eigenvalues -- 2.17057 2.19758 2.24022 2.24455 2.27422 Alpha virt. eigenvalues -- 2.29168 2.30262 2.35601 2.36342 2.38925 Alpha virt. eigenvalues -- 2.41101 2.42001 2.43661 2.44789 2.44896 Alpha virt. eigenvalues -- 2.46892 2.48752 2.49445 2.51585 2.52211 Alpha virt. eigenvalues -- 2.52745 2.53995 2.55262 2.56227 2.57586 Alpha virt. eigenvalues -- 2.58697 2.59627 2.60791 2.61212 2.62347 Alpha virt. eigenvalues -- 2.63575 2.63980 2.65377 2.65542 2.67206 Alpha virt. eigenvalues -- 2.69157 2.72601 2.72870 2.73447 2.75051 Alpha virt. eigenvalues -- 2.79637 2.84392 2.85225 2.87835 2.89584 Alpha virt. eigenvalues -- 2.93053 2.94486 2.94731 2.95396 2.97746 Alpha virt. eigenvalues -- 2.99972 3.01955 3.06463 3.09235 3.12221 Alpha virt. eigenvalues -- 3.13310 3.14979 3.19813 3.21104 3.26145 Alpha virt. eigenvalues -- 3.27706 3.28986 3.31078 3.31138 3.36422 Alpha virt. eigenvalues -- 3.37832 3.40526 3.43334 3.45552 3.51485 Alpha virt. eigenvalues -- 3.55636 3.59845 3.70389 3.74099 3.76191 Alpha virt. eigenvalues -- 3.83609 3.85762 3.86923 3.87748 3.88405 Alpha virt. eigenvalues -- 3.89764 3.90828 3.94632 3.96176 3.98906 Alpha virt. eigenvalues -- 3.99699 4.06792 4.10452 4.23011 4.24397 Alpha virt. eigenvalues -- 4.26162 4.82550 4.91924 4.93135 4.94317 Alpha virt. eigenvalues -- 5.03158 5.07482 5.07909 5.11739 5.20872 Alpha virt. eigenvalues -- 5.24347 5.37720 5.43975 5.71636 5.78498 Alpha virt. eigenvalues -- 5.85461 5.96832 23.88681 23.93068 24.01529 Alpha virt. eigenvalues -- 24.02749 24.04705 24.06845 35.70587 35.73242 Alpha virt. eigenvalues -- 50.00248 50.05721 50.11215 50.13079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.594029 0.023150 -0.001759 -0.000250 0.321268 -0.026092 2 O 0.023150 7.892661 0.320834 0.319782 -0.010353 -0.000155 3 H -0.001759 0.320834 0.389383 -0.039836 0.000724 -0.000005 4 H -0.000250 0.319782 -0.039836 0.470076 0.000130 0.000411 5 C 0.321268 -0.010353 0.000724 0.000130 5.081612 0.388444 6 H -0.026092 -0.000155 -0.000005 0.000411 0.388444 0.501239 7 H -0.033193 0.000398 -0.000084 0.000186 0.392754 -0.015814 8 H -0.016938 0.021580 -0.001033 -0.005325 0.375406 -0.014936 9 C 0.003295 -0.000031 0.000106 0.000007 0.000098 -0.000013 10 N 0.362378 -0.005660 0.004140 -0.002091 -0.097305 0.006876 11 H -0.032189 -0.000238 0.000751 0.000524 0.006298 -0.000303 12 C -0.053150 -0.003847 -0.000440 0.000435 -0.001350 0.000272 13 H 0.004683 0.000113 -0.000099 -0.000042 -0.000188 0.000016 14 H 0.000480 0.015096 -0.003165 -0.000492 -0.005780 -0.000116 15 H -0.010272 0.000009 0.000226 -0.000091 0.004826 0.000265 16 O 0.548123 -0.003038 -0.000430 0.009873 -0.079478 0.009716 17 H -0.011612 0.000027 0.000082 0.000124 0.002187 0.000058 18 C 0.000065 -0.000000 0.000003 -0.000002 0.000001 -0.000000 19 H -0.000003 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.001010 0.000001 -0.000015 0.000079 -0.000133 0.000015 23 O 0.000220 -0.000001 -0.000010 -0.000008 0.000016 0.000005 24 H -0.000071 0.001680 -0.004186 0.000117 0.000005 -0.000000 25 N -0.000523 -0.029735 0.067305 0.003926 0.000026 0.000001 26 H 0.001701 0.001864 -0.004763 -0.000022 -0.000036 0.000002 27 C -0.000034 0.000819 -0.005648 -0.000003 0.000003 -0.000000 28 H -0.000007 0.000505 -0.002261 -0.000001 0.000000 -0.000000 29 H 0.000086 0.000129 -0.002373 0.000043 0.000008 0.000000 30 H -0.000007 -0.000094 0.001589 -0.000002 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.033193 -0.016938 0.003295 0.362378 -0.032189 -0.053150 2 O 0.000398 0.021580 -0.000031 -0.005660 -0.000238 -0.003847 3 H -0.000084 -0.001033 0.000106 0.004140 0.000751 -0.000440 4 H 0.000186 -0.005325 0.000007 -0.002091 0.000524 0.000435 5 C 0.392754 0.375406 0.000098 -0.097305 0.006298 -0.001350 6 H -0.015814 -0.014936 -0.000013 0.006876 -0.000303 0.000272 7 H 0.522216 -0.016556 0.000000 0.001215 -0.000190 -0.004175 8 H -0.016556 0.496381 0.000002 -0.003497 -0.000280 0.000099 9 C 0.000000 0.000002 4.529405 -0.001017 -0.004300 0.000141 10 N 0.001215 -0.003497 -0.001017 6.696848 0.349738 0.284827 11 H -0.000190 -0.000280 -0.004300 0.349738 0.403395 -0.027919 12 C -0.004175 0.000099 0.000141 0.284827 -0.027919 4.805833 13 H 0.000042 0.000333 -0.000010 -0.018909 -0.010971 0.402755 14 H 0.000463 0.004042 0.000001 -0.050988 0.002738 0.406450 15 H 0.001567 -0.002132 -0.000009 -0.027963 0.003192 0.407305 16 O 0.001457 0.000315 0.002303 -0.094059 0.001123 0.002622 17 H -0.000153 -0.000133 -0.027184 -0.001834 0.006083 -0.000155 18 C 0.000000 0.000000 0.339939 -0.000121 0.001812 0.000001 19 H -0.000000 -0.000000 -0.037251 0.000007 -0.000068 -0.000000 20 H -0.000000 -0.000000 -0.027455 0.000009 -0.000195 0.000000 21 H -0.000000 -0.000000 -0.024383 0.000004 -0.000027 0.000000 22 O 0.000007 0.000005 0.376357 0.000749 -0.002215 -0.000005 23 O 0.000001 0.000004 0.547513 -0.019555 0.049888 -0.000074 24 H -0.000000 -0.000010 0.000139 0.000009 -0.000116 0.000014 25 N 0.000002 0.000081 0.000140 0.000391 0.001461 0.000652 26 H 0.000006 -0.000032 -0.001828 0.000894 -0.003266 -0.000860 27 C -0.000000 0.000001 0.000037 -0.000324 0.000252 -0.000997 28 H -0.000000 0.000001 -0.000004 -0.000013 -0.000047 0.000025 29 H 0.000002 -0.000034 0.000010 0.000151 -0.000311 0.000339 30 H 0.000000 0.000001 0.000020 -0.000030 0.000131 0.000120 13 14 15 16 17 18 1 C 0.004683 0.000480 -0.010272 0.548123 -0.011612 0.000065 2 O 0.000113 0.015096 0.000009 -0.003038 0.000027 -0.000000 3 H -0.000099 -0.003165 0.000226 -0.000430 0.000082 0.000003 4 H -0.000042 -0.000492 -0.000091 0.009873 0.000124 -0.000002 5 C -0.000188 -0.005780 0.004826 -0.079478 0.002187 0.000001 6 H 0.000016 -0.000116 0.000265 0.009716 0.000058 -0.000000 7 H 0.000042 0.000463 0.001567 0.001457 -0.000153 0.000000 8 H 0.000333 0.004042 -0.002132 0.000315 -0.000133 0.000000 9 C -0.000010 0.000001 -0.000009 0.002303 -0.027184 0.339939 10 N -0.018909 -0.050988 -0.027963 -0.094059 -0.001834 -0.000121 11 H -0.010971 0.002738 0.003192 0.001123 0.006083 0.001812 12 C 0.402755 0.406450 0.407305 0.002622 -0.000155 0.000001 13 H 0.526139 -0.026156 -0.020504 -0.000236 -0.000009 -0.000004 14 H -0.026156 0.546228 -0.033768 0.000180 -0.000011 -0.000000 15 H -0.020504 -0.033768 0.541801 -0.000107 -0.000004 -0.000000 16 O -0.000236 0.000180 -0.000107 8.029882 0.086818 0.000049 17 H -0.000009 -0.000011 -0.000004 0.086818 0.335720 0.005106 18 C -0.000004 -0.000000 -0.000000 0.000049 0.005106 4.969691 19 H 0.000001 0.000000 0.000000 0.000013 -0.000277 0.396095 20 H -0.000000 0.000000 0.000000 0.000005 -0.000116 0.391653 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000227 0.389825 22 O 0.000005 0.000001 0.000001 -0.034996 0.296659 -0.087540 23 O 0.000155 -0.000077 -0.000055 -0.001282 0.005200 -0.071720 24 H 0.000000 -0.000073 -0.000002 0.000003 0.000011 0.000041 25 N -0.000219 -0.000192 0.000073 -0.000019 0.000059 -0.000035 26 H 0.000327 -0.000218 0.000042 -0.000124 -0.000160 -0.000570 27 C -0.000488 0.000451 0.000050 0.000001 -0.000002 0.000006 28 H 0.000015 0.000177 -0.000014 0.000000 -0.000000 -0.000000 29 H 0.002054 -0.001499 0.000150 0.000000 0.000002 0.000003 30 H -0.000054 0.000097 -0.000002 0.000000 -0.000000 -0.000004 19 20 21 22 23 24 1 C -0.000003 0.000003 -0.000006 0.001010 0.000220 -0.000071 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001680 3 H -0.000001 0.000000 -0.000000 -0.000015 -0.000010 -0.004186 4 H -0.000000 -0.000000 -0.000000 0.000079 -0.000008 0.000117 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000016 0.000005 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000004 -0.000010 9 C -0.037251 -0.027455 -0.024383 0.376357 0.547513 0.000139 10 N 0.000007 0.000009 0.000004 0.000749 -0.019555 0.000009 11 H -0.000068 -0.000195 -0.000027 -0.002215 0.049888 -0.000116 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000074 0.000014 13 H 0.000001 -0.000000 0.000000 0.000005 0.000155 0.000000 14 H 0.000000 0.000000 -0.000000 0.000001 -0.000077 -0.000073 15 H 0.000000 0.000000 0.000000 0.000001 -0.000055 -0.000002 16 O 0.000013 0.000005 0.000008 -0.034996 -0.001282 0.000003 17 H -0.000277 -0.000116 -0.000227 0.296659 0.005200 0.000011 18 C 0.396095 0.391653 0.389825 -0.087540 -0.071720 0.000041 19 H 0.514782 -0.016464 -0.015419 0.004506 0.008554 -0.000003 20 H -0.016464 0.507792 -0.016787 0.004252 0.001544 -0.000000 21 H -0.015419 -0.016787 0.507835 0.003199 0.000805 0.000001 22 O 0.004506 0.004252 0.003199 7.853705 -0.080475 -0.000017 23 O 0.008554 0.001544 0.000805 -0.080475 7.976060 -0.000025 24 H -0.000003 -0.000000 0.000001 -0.000017 -0.000025 0.482706 25 N -0.000014 -0.000002 0.000036 -0.000001 -0.009453 0.366443 26 H 0.000234 0.000073 -0.000230 0.000149 0.027726 -0.028195 27 C 0.000001 -0.000000 -0.000001 0.000000 0.000145 -0.039615 28 H -0.000000 -0.000000 0.000000 0.000000 -0.000025 -0.006400 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000145 0.008874 30 H 0.000005 -0.000000 0.000000 0.000001 0.000083 -0.006075 25 26 27 28 29 30 1 C -0.000523 0.001701 -0.000034 -0.000007 0.000086 -0.000007 2 O -0.029735 0.001864 0.000819 0.000505 0.000129 -0.000094 3 H 0.067305 -0.004763 -0.005648 -0.002261 -0.002373 0.001589 4 H 0.003926 -0.000022 -0.000003 -0.000001 0.000043 -0.000002 5 C 0.000026 -0.000036 0.000003 0.000000 0.000008 -0.000000 6 H 0.000001 0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000002 0.000006 -0.000000 -0.000000 0.000002 0.000000 8 H 0.000081 -0.000032 0.000001 0.000001 -0.000034 0.000001 9 C 0.000140 -0.001828 0.000037 -0.000004 0.000010 0.000020 10 N 0.000391 0.000894 -0.000324 -0.000013 0.000151 -0.000030 11 H 0.001461 -0.003266 0.000252 -0.000047 -0.000311 0.000131 12 C 0.000652 -0.000860 -0.000997 0.000025 0.000339 0.000120 13 H -0.000219 0.000327 -0.000488 0.000015 0.002054 -0.000054 14 H -0.000192 -0.000218 0.000451 0.000177 -0.001499 0.000097 15 H 0.000073 0.000042 0.000050 -0.000014 0.000150 -0.000002 16 O -0.000019 -0.000124 0.000001 0.000000 0.000000 0.000000 17 H 0.000059 -0.000160 -0.000002 -0.000000 0.000002 -0.000000 18 C -0.000035 -0.000570 0.000006 -0.000000 0.000003 -0.000004 19 H -0.000014 0.000234 0.000001 -0.000000 -0.000000 0.000005 20 H -0.000002 0.000073 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000036 -0.000230 -0.000001 0.000000 -0.000000 0.000000 22 O -0.000001 0.000149 0.000000 0.000000 -0.000001 0.000001 23 O -0.009453 0.027726 0.000145 -0.000025 0.000145 0.000083 24 H 0.366443 -0.028195 -0.039615 -0.006400 0.008874 -0.006075 25 N 6.611649 0.353805 0.289219 -0.030097 -0.035607 -0.033924 26 H 0.353805 0.472006 -0.041513 0.008314 -0.006207 -0.007378 27 C 0.289219 -0.041513 4.783593 0.408004 0.407311 0.417345 28 H -0.030097 0.008314 0.408004 0.551816 -0.024270 -0.033127 29 H -0.035607 -0.006207 0.407311 -0.024270 0.565567 -0.034912 30 H -0.033924 -0.007378 0.417345 -0.033127 -0.034912 0.584561 Mulliken charges: 1 1 C 0.325612 2 O -0.545496 3 H 0.280964 4 H 0.242452 5 C -0.379181 6 H 0.150112 7 H 0.149848 8 H 0.162656 9 C 0.323969 10 N -0.384871 11 H 0.255245 12 C -0.218919 13 H 0.141247 14 H 0.146129 15 H 0.135416 16 O -0.478724 17 H 0.303741 18 C -0.334292 19 H 0.145304 20 H 0.155688 21 H 0.155366 22 O -0.335303 23 O -0.435304 24 H 0.224744 25 N -0.555449 26 H 0.228258 27 C -0.218614 28 H 0.127409 29 H 0.120339 30 H 0.111656 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325612 2 O -0.022080 5 C 0.083435 9 C 0.323969 10 N -0.129625 12 C 0.203872 16 O -0.478724 18 C 0.122066 22 O -0.031562 23 O -0.435304 25 N -0.102447 27 C 0.140789 APT charges: 1 1 C 1.287142 2 O -0.795741 3 H 0.503132 4 H 0.281426 5 C -0.126260 6 H 0.037501 7 H 0.019970 8 H 0.069149 9 C 1.389794 10 N -0.862780 11 H 0.371177 12 C 0.355609 13 H 0.014457 14 H -0.013415 15 H -0.016236 16 O -1.165489 17 H 0.724082 18 C -0.116223 19 H 0.024935 20 H 0.036184 21 H 0.037055 22 O -1.032430 23 O -1.058023 24 H 0.148747 25 N -0.605127 26 H 0.257872 27 C 0.351336 28 H -0.023313 29 H -0.016300 30 H -0.078231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.287142 2 O -0.011183 5 C 0.000361 9 C 1.389794 10 N -0.491603 12 C 0.340415 16 O -1.165489 18 C -0.018047 22 O -0.308348 23 O -1.058023 25 N -0.198509 27 C 0.233491 Electronic spatial extent (au): = 3014.6700 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4443 Y= 2.2860 Z= 2.5878 Tot= 3.7428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5033 YY= -72.9243 ZZ= -76.0168 XY= 6.5740 XZ= -9.3702 YZ= -2.0798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6448 YY= -0.7762 ZZ= -3.8687 XY= 6.5740 XZ= -9.3702 YZ= -2.0798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.5116 YYY= 32.0513 ZZZ= -1.2362 XYY= -8.2784 XXY= -14.7780 XXZ= 19.9108 XZZ= 7.5533 YZZ= -0.4057 YYZ= -0.4472 XYZ= -13.1864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1899.9592 YYYY= -1296.8004 ZZZZ= -451.5281 XXXY= 22.8532 XXXZ= -37.8142 YYYX= 8.0701 YYYZ= -34.6976 ZZZX= -28.1958 ZZZY= 7.8626 XXYY= -556.3617 XXZZ= -434.4214 YYZZ= -292.0946 XXYZ= -1.9696 YYXZ= 2.9259 ZZXY= 17.3566 N-N= 7.974406561657D+02 E-N=-3.118438888265D+03 KE= 6.477467630869D+02 Exact polarizability: 127.830 0.854 115.811 -6.795 14.524 101.566 Approx polarizability: 110.144 -3.875 107.941 -6.815 15.043 100.701 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188301 -0.000073411 0.000721404 2 8 0.000006466 -0.000178602 0.000127144 3 1 -0.000062482 0.000018684 -0.000012063 4 1 -0.000150037 0.000203697 -0.000485918 5 6 0.000045498 -0.000058262 -0.000081638 6 1 0.000019081 -0.000001707 0.000026791 7 1 -0.000000516 0.000065372 0.000015168 8 1 -0.000007236 0.000303108 -0.000164139 9 6 0.000026884 0.000221442 0.000180749 10 7 0.000093725 -0.000286235 0.000113139 11 1 -0.000010688 0.000033154 -0.000023856 12 6 -0.000002607 0.000082670 0.000096866 13 1 -0.000023321 -0.000018278 0.000008497 14 1 0.000077224 0.000039820 -0.000099788 15 1 0.000007706 -0.000021404 0.000002255 16 8 0.000225622 -0.000106284 -0.000222081 17 1 0.000122271 0.000039753 0.000028502 18 6 0.000000538 0.000012023 -0.000029213 19 1 0.000005464 0.000003895 0.000004913 20 1 0.000004101 0.000003645 0.000006221 21 1 -0.000000400 0.000012667 0.000002592 22 8 -0.000115710 -0.000061200 -0.000044035 23 8 -0.000023929 -0.000313825 -0.000100261 24 1 -0.000096920 0.000135957 0.000012888 25 7 0.000024808 -0.000086030 -0.000007042 26 1 -0.000068084 0.000125658 0.000037932 27 6 0.000071387 -0.000005516 -0.000096708 28 1 -0.000013837 -0.000022417 -0.000031022 29 1 0.000038912 -0.000048170 -0.000007101 30 1 -0.000005617 -0.000020202 0.000019802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721404 RMS 0.000133774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002413094 RMS 0.000461743 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00056 0.00101 0.00127 0.00140 Eigenvalues --- 0.00230 0.00288 0.00447 0.00492 0.00588 Eigenvalues --- 0.00735 0.00823 0.01449 0.01570 0.01812 Eigenvalues --- 0.02133 0.02321 0.02492 0.02568 0.02918 Eigenvalues --- 0.03138 0.03799 0.04119 0.04778 0.04945 Eigenvalues --- 0.05016 0.05398 0.05432 0.05568 0.05644 Eigenvalues --- 0.06075 0.06193 0.07071 0.09271 0.10374 Eigenvalues --- 0.11242 0.12261 0.12454 0.12946 0.12997 Eigenvalues --- 0.13268 0.13380 0.13773 0.13801 0.14245 Eigenvalues --- 0.14836 0.17461 0.17486 0.17582 0.17981 Eigenvalues --- 0.19170 0.20776 0.22302 0.24543 0.26740 Eigenvalues --- 0.27680 0.32444 0.33306 0.33462 0.33979 Eigenvalues --- 0.34129 0.34240 0.34404 0.34433 0.34662 Eigenvalues --- 0.34823 0.34866 0.35501 0.35562 0.37259 Eigenvalues --- 0.38279 0.39043 0.42219 0.43236 0.45137 Eigenvalues --- 0.45743 0.47306 0.50169 0.52338 0.55511 Eigenvalues --- 0.77320 0.83019 1.29100 2.00623 RFO step: Lambda=-2.23582025D-06 EMin= 1.53386259D-04 Quintic linear search produced a step of -0.91819. Iteration 1 RMS(Cart)= 0.11596803 RMS(Int)= 0.00489424 Iteration 2 RMS(Cart)= 0.01068953 RMS(Int)= 0.00012413 Iteration 3 RMS(Cart)= 0.00005744 RMS(Int)= 0.00012081 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84138 -0.00014 0.00073 -0.00013 0.00060 2.84198 R2 2.52850 -0.00003 0.00075 0.00006 0.00081 2.52931 R3 2.34608 0.00037 -0.00082 0.00004 -0.00077 2.34531 R4 1.85594 0.00023 0.00166 -0.00000 0.00166 1.85760 R5 1.81252 -0.00009 -0.00106 -0.00002 -0.00109 1.81144 R6 3.50053 0.00026 -0.01865 0.00017 -0.01848 3.48205 R7 2.05530 -0.00002 0.00005 -0.00000 0.00005 2.05535 R8 2.06412 -0.00001 0.00042 -0.00015 0.00028 2.06440 R9 2.06335 0.00028 0.00033 0.00032 0.00065 2.06400 R10 2.83822 0.00002 -0.00001 0.00001 -0.00000 2.83822 R11 2.47327 -0.00020 0.00023 -0.00002 0.00021 2.47348 R12 2.31125 -0.00020 -0.00008 -0.00003 -0.00011 2.31114 R13 1.92458 0.00000 -0.00075 0.00008 -0.00066 1.92392 R14 2.73944 0.00000 0.00090 0.00006 0.00096 2.74040 R15 2.05891 -0.00002 -0.00001 0.00000 -0.00001 2.05890 R16 2.06801 0.00005 -0.00063 -0.00001 -0.00065 2.06736 R17 2.06275 0.00001 0.00020 0.00001 0.00022 2.06296 R18 3.00111 -0.00023 -0.00310 0.00013 -0.00296 2.99815 R19 1.90486 -0.00034 0.00072 0.00002 0.00074 1.90560 R20 2.05497 0.00001 -0.00002 0.00003 0.00001 2.05498 R21 2.06237 0.00000 0.00017 -0.00022 -0.00005 2.06232 R22 2.06375 0.00000 -0.00016 0.00021 0.00005 2.06380 R23 3.91750 0.00043 0.01226 0.00247 0.01473 3.93223 R24 1.91597 0.00000 -0.00007 0.00001 -0.00006 1.91591 R25 1.92132 0.00031 -0.00023 -0.00002 -0.00026 1.92106 R26 2.76603 -0.00016 0.00043 -0.00001 0.00042 2.76645 R27 2.06367 0.00001 0.00003 0.00000 0.00003 2.06370 R28 2.06316 0.00000 -0.00013 -0.00002 -0.00015 2.06301 R29 2.07325 -0.00001 -0.00034 0.00000 -0.00034 2.07291 A1 2.06103 0.00007 -0.00232 0.00008 -0.00223 2.05880 A2 2.10081 0.00029 0.00113 -0.00001 0.00112 2.10192 A3 2.12133 -0.00035 0.00116 -0.00006 0.00110 2.12243 A4 1.80493 0.00034 0.00274 0.00048 0.00323 1.80815 A5 1.89612 0.00003 0.00030 0.00017 0.00048 1.89660 A6 1.94275 0.00003 -0.00330 0.00134 -0.00196 1.94080 A7 1.90104 -0.00028 0.00188 -0.00213 -0.00024 1.90080 A8 1.91408 0.00004 -0.00151 0.00045 -0.00106 1.91302 A9 1.91250 0.00008 0.00400 -0.00006 0.00394 1.91644 A10 1.89719 0.00011 -0.00124 0.00019 -0.00105 1.89614 A11 1.97563 0.00070 0.00068 0.00015 0.00084 1.97647 A12 2.14422 0.00064 0.00024 -0.00009 0.00016 2.14438 A13 2.16333 -0.00134 -0.00092 -0.00006 -0.00101 2.16232 A14 2.00385 -0.00002 0.00185 -0.00027 0.00161 2.00546 A15 2.17294 0.00009 0.00232 -0.00011 0.00223 2.17517 A16 2.05848 -0.00008 0.00249 -0.00038 0.00214 2.06062 A17 1.89101 0.00004 -0.00004 -0.00016 -0.00020 1.89081 A18 1.93698 -0.00015 -0.00029 0.00013 -0.00016 1.93682 A19 1.94350 0.00000 -0.00131 0.00017 -0.00115 1.94235 A20 1.90432 0.00003 0.00244 -0.00019 0.00225 1.90658 A21 1.88235 -0.00000 -0.00086 -0.00001 -0.00088 1.88148 A22 1.90449 0.00009 0.00013 0.00005 0.00018 1.90467 A23 2.20412 -0.00139 -0.00074 0.00040 -0.00034 2.20377 A24 1.92224 0.00000 -0.00022 -0.00006 -0.00028 1.92196 A25 1.91354 0.00001 -0.00076 0.00135 0.00059 1.91413 A26 1.90693 0.00000 0.00085 -0.00124 -0.00040 1.90654 A27 1.92475 -0.00001 -0.00054 0.00094 0.00040 1.92515 A28 1.91996 -0.00001 0.00065 -0.00112 -0.00047 1.91949 A29 1.87578 0.00000 0.00004 0.00012 0.00016 1.87594 A30 1.95032 -0.00241 -0.00258 -0.00005 -0.00266 1.94767 A31 2.18366 -0.00035 -0.02444 -0.00036 -0.02481 2.15885 A32 1.83706 -0.00040 0.02144 -0.00203 0.01978 1.85684 A33 1.90037 0.00075 0.01072 0.00208 0.01305 1.91342 A34 2.02076 -0.00004 -0.02193 -0.00052 -0.02284 1.99792 A35 1.85674 0.00018 0.00374 0.00000 0.00383 1.86057 A36 1.91710 0.00024 -0.00110 -0.00019 -0.00147 1.91563 A37 1.92333 -0.00068 -0.00997 0.00060 -0.00943 1.91390 A38 1.91229 -0.00003 0.00053 -0.00010 0.00043 1.91272 A39 1.90767 -0.00008 -0.00116 0.00004 -0.00113 1.90654 A40 1.98961 0.00003 -0.00095 0.00004 -0.00091 1.98870 A41 1.87562 0.00005 0.00078 -0.00001 0.00077 1.87639 A42 1.88975 0.00003 0.00156 -0.00002 0.00153 1.89128 A43 1.88546 0.00001 -0.00065 0.00005 -0.00060 1.88486 A44 3.14625 0.00075 0.00496 0.00227 0.00724 3.15349 A45 3.21797 -0.00128 0.00365 -0.00217 0.00147 3.21944 A46 2.95006 0.00132 0.08134 -0.00823 0.07316 3.02322 A47 3.07727 -0.00002 0.01838 0.00124 0.01959 3.09686 A48 3.24038 -0.00170 -0.00937 0.00222 -0.00717 3.23321 A49 3.16561 -0.00064 -0.18159 0.01277 -0.16912 2.99649 D1 -3.05567 -0.00008 -0.02545 0.00956 -0.01589 -3.07156 D2 -0.94635 0.00001 -0.02918 0.01107 -0.01811 -0.96446 D3 1.14523 -0.00002 -0.03155 0.01076 -0.02078 1.12445 D4 0.07910 0.00009 -0.02895 0.01136 -0.01759 0.06150 D5 2.18842 0.00017 -0.03269 0.01288 -0.01982 2.16861 D6 -2.00318 0.00014 -0.03506 0.01257 -0.02249 -2.02567 D7 -3.03578 0.00004 -0.00104 0.00359 0.00255 -3.03323 D8 -0.22995 -0.00001 0.02298 0.00093 0.02391 -0.20604 D9 0.11272 -0.00012 0.00251 0.00176 0.00427 0.11699 D10 2.91855 -0.00017 0.02653 -0.00090 0.02564 2.94419 D11 -3.10113 -0.00087 0.03508 -0.01140 0.02368 -3.07745 D12 0.03340 -0.00070 0.03143 -0.00953 0.02190 0.05530 D13 1.34363 -0.00016 -0.09919 0.00017 -0.09886 1.24477 D14 -0.63072 -0.00046 -0.12212 0.00001 -0.12233 -0.75305 D15 -2.81897 -0.00027 -0.09981 -0.00246 -0.10221 -2.92118 D16 -3.08142 -0.00002 -0.01365 0.01809 0.00444 -3.07698 D17 -0.96048 -0.00002 -0.01495 0.02010 0.00515 -0.95534 D18 1.09101 -0.00001 -0.01485 0.02030 0.00545 1.09646 D19 0.06404 0.00002 -0.01398 0.01972 0.00574 0.06978 D20 2.18498 0.00002 -0.01529 0.02173 0.00644 2.19142 D21 -2.04672 0.00003 -0.01519 0.02194 0.00675 -2.03997 D22 -3.11488 -0.00067 -0.00607 0.00406 -0.00202 -3.11690 D23 0.02280 -0.00071 -0.00573 0.00241 -0.00333 0.01947 D24 1.72043 -0.00065 0.09590 -0.01564 0.08025 1.80069 D25 -1.41687 -0.00060 0.09552 -0.01383 0.08168 -1.33519 D26 3.06073 0.00001 -0.01196 0.00432 -0.00764 3.05309 D27 -1.13201 -0.00002 -0.00916 0.00406 -0.00509 -1.13710 D28 0.99336 -0.00001 -0.01010 0.00433 -0.00577 0.98759 D29 -0.42623 -0.00003 0.01265 0.00161 0.01425 -0.41198 D30 1.66422 -0.00006 0.01545 0.00135 0.01679 1.68101 D31 -2.49360 -0.00005 0.01450 0.00162 0.01612 -2.47748 D32 -0.25687 -0.00087 -0.06535 0.01002 -0.05533 -0.31220 D33 1.31564 -0.00028 0.07231 -0.00296 0.06847 1.38410 D34 -0.62461 -0.00093 -0.03254 0.00304 -0.02891 -0.65352 D35 -2.78493 -0.00024 0.02394 -0.00164 0.02255 -2.76238 D36 -0.97275 0.00028 -0.00694 0.00343 -0.00358 -0.97634 D37 1.07825 0.00027 -0.00637 0.00339 -0.00306 1.07519 D38 -3.09331 0.00025 -0.00868 0.00351 -0.00526 -3.09857 D39 1.10435 -0.00010 0.00517 0.00029 0.00551 1.10986 D40 -3.12783 -0.00010 0.00574 0.00024 0.00604 -3.12179 D41 -1.01620 -0.00013 0.00342 0.00036 0.00384 -1.01237 D42 -3.13873 -0.00013 0.00321 0.00053 0.00377 -3.13496 D43 -1.08773 -0.00014 0.00378 0.00049 0.00429 -1.08344 D44 1.02390 -0.00016 0.00146 0.00060 0.00209 1.02599 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.622955 0.001800 NO RMS Displacement 0.117628 0.001200 NO Predicted change in Energy=-3.889142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190377 -1.526431 0.098384 2 8 0 -2.338468 0.745720 -1.642898 3 1 0 -1.599866 1.294661 -1.297326 4 1 0 -1.893184 0.039104 -2.113297 5 6 0 -2.597677 -2.038501 -0.039590 6 1 0 -2.605315 -2.842587 -0.771959 7 1 0 -2.978811 -2.408462 0.915018 8 1 0 -3.239498 -1.222589 -0.379147 9 6 0 2.593073 -0.362390 0.078071 10 7 0 -0.953130 -0.583107 1.017791 11 1 0 -0.010085 -0.199672 1.005157 12 6 0 -1.981381 0.157550 1.722829 13 1 0 -1.498975 0.787921 2.469136 14 1 0 -2.552462 0.787029 1.034020 15 1 0 -2.665823 -0.513719 2.245025 16 8 0 -0.283604 -1.979294 -0.617834 17 1 0 1.255128 -1.601736 -0.534735 18 6 0 4.070023 -0.092010 0.042417 19 1 0 4.303458 0.788998 0.635608 20 1 0 4.611606 -0.959477 0.423462 21 1 0 4.382849 0.061423 -0.992627 22 8 0 2.252824 -1.456537 -0.554636 23 8 0 1.796582 0.376048 0.640248 24 1 0 0.200489 2.768923 -1.547660 25 7 0 -0.178135 2.316525 -0.723110 26 1 0 0.554081 1.710758 -0.362083 27 6 0 -0.522423 3.325048 0.280623 28 1 0 -1.313735 3.970937 -0.105717 29 1 0 -0.910108 2.827820 1.171843 30 1 0 0.321350 3.956512 0.584873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.084290 0.000000 3 H 3.173995 0.983000 0.000000 4 H 2.799352 0.958572 1.525866 0.000000 5 C 1.503910 3.223302 3.699661 3.018777 0.000000 6 H 2.119390 3.702119 4.289959 3.257370 1.087647 7 H 2.154847 4.111184 4.528694 4.042258 1.092433 8 H 2.125854 2.506624 3.141336 2.532135 1.092221 9 C 3.958522 5.339451 4.713626 5.008971 5.455921 10 N 1.338452 3.280885 3.050253 3.327846 2.437368 11 H 1.993894 3.650661 3.172043 3.650730 3.341919 12 C 2.469878 3.435342 3.249601 3.838967 2.882461 13 H 3.327450 4.197065 3.801736 4.659916 3.935672 14 H 2.843025 2.685776 2.569105 3.301462 3.022963 15 H 2.794744 4.099914 4.117614 4.460668 2.747558 16 O 1.241085 3.563555 3.593471 2.983469 2.385960 17 H 2.527253 4.433115 4.137832 3.885368 3.908969 18 C 5.452752 6.679134 5.988774 6.342250 6.946494 19 H 5.985987 7.022011 6.232268 6.820351 7.488412 20 H 5.838674 7.448561 6.828223 7.052985 7.304277 21 H 5.896816 6.787284 6.116094 6.375342 7.351579 22 O 3.505275 5.207131 4.792066 4.675013 4.912363 23 O 3.582592 4.737937 4.016702 4.616266 5.059816 24 H 4.805625 3.247880 2.340384 3.486449 5.763275 25 N 4.058054 2.824974 1.842621 3.171855 5.028682 26 H 3.706015 3.307358 2.384806 3.442423 4.908617 27 C 4.900634 3.694710 2.788060 4.290369 5.759937 28 H 5.502538 3.716857 2.943511 4.452578 6.145424 29 H 4.493368 3.781285 2.987162 4.419900 5.291175 30 H 5.708297 4.727238 3.784071 5.246939 6.697078 6 7 8 9 10 6 H 0.000000 7 H 1.781531 0.000000 8 H 1.783503 1.774574 0.000000 9 C 5.822126 5.994396 5.913364 0.000000 10 N 3.322374 2.728712 2.754606 3.675234 0.000000 11 H 4.108328 3.701380 3.659476 2.768103 1.018094 12 C 3.951465 2.869118 2.811751 4.888884 1.450155 13 H 4.990919 3.849943 3.896702 4.877014 2.069799 14 H 4.054438 3.226003 2.551005 5.358315 2.106039 15 H 3.811756 2.336008 2.778107 5.689866 2.108136 16 O 2.481808 3.130170 3.060537 3.372525 2.252304 17 H 4.061897 4.547398 4.513273 1.923955 2.885194 18 C 7.265605 7.470840 7.408443 1.501919 5.140486 19 H 7.931002 7.958220 7.872255 2.135875 5.446141 20 H 7.553746 7.743101 7.896407 2.133140 5.609026 21 H 7.570760 7.995842 7.754046 2.128218 5.738456 22 O 5.056666 5.516887 5.500103 1.308910 3.676077 23 O 5.632995 5.534743 5.381163 1.223001 2.936568 24 H 6.321652 6.555764 5.397324 4.262931 4.375898 25 N 5.701756 5.731732 4.692077 3.936759 3.469758 26 H 5.557222 5.574969 4.795420 2.940947 3.072060 27 C 6.594398 6.269723 5.338426 4.831619 4.000325 28 H 6.966790 6.671664 5.545813 5.837350 4.704426 29 H 6.229414 5.635968 4.923153 4.862721 3.414675 30 H 7.525563 7.177252 6.358621 4.906169 4.734961 11 12 13 14 15 11 H 0.000000 12 C 2.128066 0.000000 13 H 2.309841 1.089522 0.000000 14 H 2.727287 1.094000 1.780279 0.000000 15 H 2.947684 1.091674 1.762392 1.780822 0.000000 16 O 2.424039 3.595448 4.320184 3.940671 4.002354 17 H 2.436763 4.320494 4.724276 4.760771 4.927951 18 C 4.193536 6.285344 6.138158 6.753762 7.099362 19 H 4.440798 6.409366 6.085233 6.867487 7.270363 20 H 4.719714 6.812017 6.676629 7.399117 7.515169 21 H 4.832927 6.919997 6.863488 7.261705 7.777979 22 O 3.022155 5.071549 5.315711 5.536081 5.737603 23 O 1.930973 3.936080 3.791460 4.386131 4.824941 24 H 3.920940 4.719738 4.790323 4.262830 5.777191 25 N 3.057188 3.727665 3.777788 3.326303 4.796738 26 H 2.416065 3.631512 3.616969 3.528879 4.702456 27 C 3.634706 3.773799 3.490022 3.336196 4.815513 28 H 4.508606 4.281501 4.098265 3.601488 5.240827 29 H 3.162836 2.929429 2.488156 2.623194 3.924300 30 H 4.190508 4.585807 4.111448 4.301878 5.626924 16 17 18 19 20 16 O 0.000000 17 H 1.586553 0.000000 18 C 4.790808 3.245922 0.000000 19 H 5.502335 4.046928 1.087448 0.000000 20 H 5.107583 3.549166 1.091332 1.788051 0.000000 21 H 5.106934 3.571891 1.092117 1.785166 1.760646 22 O 2.590508 1.008402 2.349600 3.265610 2.601461 23 O 3.384904 2.363343 2.396876 2.540665 3.123297 24 H 4.862559 4.608790 5.068192 5.051842 6.102806 25 N 4.298403 4.176422 4.943068 4.925863 5.915103 26 H 3.792572 3.390264 3.971831 3.987839 4.920442 27 C 5.385193 5.300726 5.729188 5.463213 6.688484 28 H 6.060419 6.151244 6.746431 6.498242 7.726492 29 H 5.167571 5.217434 5.882408 5.623666 6.737434 30 H 6.086564 5.746267 5.544127 5.088507 6.526814 21 22 23 24 25 21 H 0.000000 22 O 2.651990 0.000000 23 O 3.074744 2.234787 0.000000 24 H 5.013058 4.801321 3.613904 0.000000 25 N 5.095165 4.491542 3.086050 1.013855 0.000000 26 H 4.216321 3.599245 2.080847 1.627984 1.016580 27 C 6.027779 5.591352 3.768782 2.043159 1.463944 28 H 6.965773 6.509942 4.811835 2.411828 2.099485 29 H 6.352424 5.598266 3.690521 2.938127 2.094768 30 H 5.844314 5.859196 3.872867 2.443905 2.156353 26 27 28 29 30 26 H 0.000000 27 C 2.043983 0.000000 28 H 2.943276 1.092065 0.000000 29 H 2.396791 1.091700 1.761190 0.000000 30 H 2.448327 1.096936 1.775000 1.770585 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191364 -1.522839 0.096690 2 8 0 -2.334484 0.745425 -1.652910 3 1 0 -1.596992 1.295199 -1.306296 4 1 0 -1.887702 0.037857 -2.120450 5 6 0 -2.598180 -2.035383 -0.044417 6 1 0 -2.603518 -2.841039 -0.775079 7 1 0 -2.982141 -2.403342 0.909831 8 1 0 -3.239076 -1.220282 -0.387654 9 6 0 2.591990 -0.358365 0.085260 10 7 0 -0.956997 -0.577514 1.014780 11 1 0 -0.013965 -0.193988 1.004160 12 6 0 -1.987453 0.164523 1.715130 13 1 0 -1.507371 0.796556 2.461531 14 1 0 -2.556536 0.792451 1.023258 15 1 0 -2.673383 -0.505710 2.236705 16 8 0 -0.282385 -1.977123 -0.615823 17 1 0 1.256044 -1.599192 -0.528906 18 6 0 4.069009 -0.087874 0.053470 19 1 0 4.300552 0.794435 0.645467 20 1 0 4.609547 -0.954453 0.438003 21 1 0 4.384929 0.063377 -0.980956 22 8 0 2.253778 -1.453910 -0.546117 23 8 0 1.793723 0.381177 0.643453 24 1 0 0.203931 2.769149 -1.554377 25 7 0 -0.177117 2.318474 -0.730001 26 1 0 0.554082 1.713575 -0.365474 27 6 0 -0.524545 3.329104 0.270525 28 1 0 -1.314769 3.974063 -0.119579 29 1 0 -0.914850 2.833741 1.161640 30 1 0 0.318233 3.961327 0.575956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8160231 0.5482864 0.4049757 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.3748479251 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.3551395920 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001332 0.001787 0.000076 Ang= 0.26 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999807 -0.009901 -0.013330 -0.010472 Ang= -2.25 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2232 942. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2229 1947. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941666723 A.U. after 14 cycles NFock= 14 Conv=0.51D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.77D+00 3.30D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.63D-02 3.21D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.35D-04 2.93D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.07D-06 1.93D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.64D-08 1.17D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.95D-11 1.20D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.47D-13 8.76D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.47D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 115.04 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27211 -19.23637 -19.22045 -19.20153 -14.45166 Alpha occ. eigenvalues -- -14.41777 -10.42425 -10.39525 -10.31537 -10.30114 Alpha occ. eigenvalues -- -10.29016 -10.28044 -1.21063 -1.14987 -1.11666 Alpha occ. eigenvalues -- -1.07409 -1.02843 -0.98596 -0.85663 -0.84249 Alpha occ. eigenvalues -- -0.80495 -0.76233 -0.70767 -0.67333 -0.61277 Alpha occ. eigenvalues -- -0.58732 -0.58576 -0.58220 -0.57278 -0.56774 Alpha occ. eigenvalues -- -0.56266 -0.55978 -0.53215 -0.50642 -0.50331 Alpha occ. eigenvalues -- -0.49782 -0.49506 -0.48425 -0.48110 -0.47701 Alpha occ. eigenvalues -- -0.46303 -0.46119 -0.45442 -0.44194 -0.40514 Alpha occ. eigenvalues -- -0.37401 -0.36667 -0.35365 -0.34230 -0.33672 Alpha virt. eigenvalues -- 0.07783 0.09257 0.11022 0.13225 0.13870 Alpha virt. eigenvalues -- 0.14522 0.16603 0.17527 0.18015 0.18950 Alpha virt. eigenvalues -- 0.19763 0.19954 0.20380 0.21635 0.22462 Alpha virt. eigenvalues -- 0.23386 0.24101 0.25107 0.26431 0.27013 Alpha virt. eigenvalues -- 0.28458 0.28961 0.31241 0.33197 0.34851 Alpha virt. eigenvalues -- 0.36255 0.37309 0.38575 0.39186 0.39441 Alpha virt. eigenvalues -- 0.40626 0.41700 0.42235 0.42630 0.43386 Alpha virt. eigenvalues -- 0.45966 0.48198 0.48490 0.49191 0.50048 Alpha virt. eigenvalues -- 0.51455 0.51958 0.53833 0.54943 0.56216 Alpha virt. eigenvalues -- 0.57065 0.57200 0.58642 0.60629 0.62414 Alpha virt. eigenvalues -- 0.63854 0.64445 0.65261 0.65610 0.66201 Alpha virt. eigenvalues -- 0.66677 0.66925 0.67714 0.68607 0.69329 Alpha virt. eigenvalues -- 0.69818 0.70966 0.72006 0.73428 0.75005 Alpha virt. eigenvalues -- 0.76739 0.77781 0.81887 0.83160 0.85125 Alpha virt. eigenvalues -- 0.85760 0.86566 0.88234 0.90165 0.91549 Alpha virt. eigenvalues -- 0.93293 0.95681 0.95836 0.98292 0.99960 Alpha virt. eigenvalues -- 1.03103 1.04213 1.06926 1.09824 1.10345 Alpha virt. eigenvalues -- 1.11618 1.14074 1.14286 1.15721 1.17732 Alpha virt. eigenvalues -- 1.20340 1.21529 1.24046 1.26012 1.28632 Alpha virt. eigenvalues -- 1.29824 1.33866 1.34303 1.36602 1.39019 Alpha virt. eigenvalues -- 1.39982 1.42102 1.43993 1.47882 1.48691 Alpha virt. eigenvalues -- 1.49470 1.50090 1.51157 1.52127 1.52461 Alpha virt. eigenvalues -- 1.53501 1.54687 1.55440 1.56038 1.56692 Alpha virt. eigenvalues -- 1.57170 1.57618 1.58214 1.59448 1.60431 Alpha virt. eigenvalues -- 1.61264 1.61682 1.63173 1.63493 1.64303 Alpha virt. eigenvalues -- 1.66472 1.68748 1.70249 1.71558 1.72920 Alpha virt. eigenvalues -- 1.75657 1.78817 1.79588 1.81566 1.82080 Alpha virt. eigenvalues -- 1.82989 1.84430 1.85404 1.86486 1.87943 Alpha virt. eigenvalues -- 1.90029 1.90770 1.91573 1.93049 1.94577 Alpha virt. eigenvalues -- 1.96498 1.96943 2.01784 2.06627 2.09403 Alpha virt. eigenvalues -- 2.10129 2.12354 2.13237 2.14377 2.16536 Alpha virt. eigenvalues -- 2.17100 2.18834 2.23585 2.24867 2.27336 Alpha virt. eigenvalues -- 2.29191 2.30046 2.35859 2.36513 2.38796 Alpha virt. eigenvalues -- 2.40690 2.42028 2.43083 2.44745 2.44999 Alpha virt. eigenvalues -- 2.46836 2.48897 2.49105 2.51540 2.52125 Alpha virt. eigenvalues -- 2.52462 2.53954 2.55153 2.56369 2.57762 Alpha virt. eigenvalues -- 2.58792 2.59815 2.60977 2.61303 2.62588 Alpha virt. eigenvalues -- 2.63612 2.64118 2.65261 2.66036 2.67434 Alpha virt. eigenvalues -- 2.69196 2.72657 2.73008 2.73696 2.74843 Alpha virt. eigenvalues -- 2.79435 2.84341 2.85073 2.87757 2.89364 Alpha virt. eigenvalues -- 2.92313 2.93953 2.94965 2.95654 2.98009 Alpha virt. eigenvalues -- 3.00062 3.01962 3.05942 3.09907 3.11953 Alpha virt. eigenvalues -- 3.13571 3.15065 3.19848 3.21207 3.25784 Alpha virt. eigenvalues -- 3.27657 3.29220 3.30855 3.31139 3.36579 Alpha virt. eigenvalues -- 3.37501 3.40211 3.43419 3.44955 3.50984 Alpha virt. eigenvalues -- 3.55720 3.59906 3.70240 3.73858 3.76610 Alpha virt. eigenvalues -- 3.83490 3.85682 3.87169 3.87704 3.88460 Alpha virt. eigenvalues -- 3.89919 3.90877 3.94653 3.96181 3.98783 Alpha virt. eigenvalues -- 3.99489 4.06284 4.10279 4.23127 4.24420 Alpha virt. eigenvalues -- 4.26432 4.82704 4.91885 4.92765 4.94115 Alpha virt. eigenvalues -- 5.01813 5.07577 5.08524 5.12221 5.20404 Alpha virt. eigenvalues -- 5.24451 5.37580 5.44172 5.71269 5.78199 Alpha virt. eigenvalues -- 5.85313 5.96757 23.88709 23.93154 24.01657 Alpha virt. eigenvalues -- 24.02843 24.04715 24.06931 35.70671 35.73271 Alpha virt. eigenvalues -- 50.00267 50.05453 50.11224 50.12814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582023 0.021669 -0.002148 0.000866 0.319430 -0.026344 2 O 0.021669 7.895209 0.318147 0.319456 -0.013158 -0.000158 3 H -0.002148 0.318147 0.388066 -0.037302 0.000860 0.000006 4 H 0.000866 0.319456 -0.037302 0.468675 0.000740 0.000366 5 C 0.319430 -0.013158 0.000860 0.000740 5.091365 0.388304 6 H -0.026344 -0.000158 0.000006 0.000366 0.388304 0.502675 7 H -0.032273 0.000403 -0.000089 0.000160 0.392228 -0.015594 8 H -0.018839 0.025721 -0.001532 -0.005763 0.374385 -0.015256 9 C 0.003471 -0.000013 0.000045 -0.000012 0.000101 -0.000013 10 N 0.361357 -0.005054 0.003668 -0.001412 -0.096363 0.006917 11 H -0.032161 -0.000394 0.000615 0.000270 0.006285 -0.000303 12 C -0.051630 -0.004357 -0.000392 0.000572 -0.001125 0.000266 13 H 0.004767 0.000153 -0.000104 -0.000030 -0.000227 0.000016 14 H -0.000274 0.016618 -0.003470 -0.000829 -0.005707 -0.000099 15 H -0.009801 0.000032 0.000204 -0.000065 0.004377 0.000251 16 O 0.555575 -0.001681 -0.000252 0.004855 -0.078802 0.009774 17 H -0.011985 -0.000042 0.000068 0.000019 0.002199 0.000062 18 C 0.000073 -0.000000 0.000001 -0.000001 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.001001 0.000000 -0.000003 0.000012 -0.000133 0.000015 23 O 0.000506 -0.000001 -0.000065 -0.000004 0.000021 0.000005 24 H -0.000085 0.001636 -0.004122 0.000080 0.000006 -0.000000 25 N -0.000146 -0.030624 0.067502 0.003708 0.000026 0.000000 26 H 0.002023 0.001729 -0.004586 0.000124 -0.000040 0.000002 27 C -0.000071 0.000920 -0.006293 -0.000020 0.000003 -0.000000 28 H -0.000013 0.000603 -0.002335 -0.000007 0.000001 -0.000000 29 H 0.000110 0.000171 -0.002510 0.000035 0.000004 0.000000 30 H -0.000007 -0.000098 0.001658 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032273 -0.018839 0.003471 0.361357 -0.032161 -0.051630 2 O 0.000403 0.025721 -0.000013 -0.005054 -0.000394 -0.004357 3 H -0.000089 -0.001532 0.000045 0.003668 0.000615 -0.000392 4 H 0.000160 -0.005763 -0.000012 -0.001412 0.000270 0.000572 5 C 0.392228 0.374385 0.000101 -0.096363 0.006285 -0.001125 6 H -0.015594 -0.015256 -0.000013 0.006917 -0.000303 0.000266 7 H 0.521595 -0.016387 0.000000 0.001025 -0.000219 -0.003928 8 H -0.016387 0.497475 0.000002 -0.003539 -0.000251 -0.000691 9 C 0.000000 0.000002 4.528687 -0.001003 -0.004487 0.000136 10 N 0.001025 -0.003539 -0.001003 6.704233 0.351277 0.281593 11 H -0.000219 -0.000251 -0.004487 0.351277 0.402356 -0.028011 12 C -0.003928 -0.000691 0.000136 0.281593 -0.028011 4.808027 13 H 0.000056 0.000353 -0.000006 -0.019091 -0.010944 0.402495 14 H 0.000324 0.004261 0.000006 -0.050224 0.002671 0.407517 15 H 0.001703 -0.002078 -0.000010 -0.028409 0.003190 0.407787 16 O 0.001302 0.000514 0.002298 -0.094232 0.000854 0.002663 17 H -0.000156 -0.000119 -0.027373 -0.001643 0.005854 -0.000158 18 C 0.000000 0.000000 0.338318 -0.000122 0.001703 0.000001 19 H -0.000000 -0.000000 -0.037017 0.000007 -0.000053 -0.000000 20 H -0.000000 -0.000000 -0.027393 0.000010 -0.000198 0.000000 21 H -0.000000 -0.000000 -0.024252 0.000004 -0.000019 0.000000 22 O 0.000007 0.000005 0.376928 0.000751 -0.001970 -0.000005 23 O 0.000001 0.000005 0.549357 -0.019346 0.048799 -0.000056 24 H -0.000000 -0.000014 0.000114 0.000033 -0.000096 0.000023 25 N 0.000001 0.000144 0.000048 0.000537 0.000938 0.000282 26 H 0.000009 -0.000048 -0.000903 0.000063 -0.002647 -0.000696 27 C -0.000001 0.000001 0.000057 -0.000374 0.000275 -0.000925 28 H -0.000000 -0.000001 -0.000003 -0.000005 -0.000046 0.000019 29 H 0.000003 -0.000039 0.000014 0.000369 -0.000370 0.000300 30 H -0.000000 0.000002 0.000018 -0.000025 0.000135 0.000104 13 14 15 16 17 18 1 C 0.004767 -0.000274 -0.009801 0.555575 -0.011985 0.000073 2 O 0.000153 0.016618 0.000032 -0.001681 -0.000042 -0.000000 3 H -0.000104 -0.003470 0.000204 -0.000252 0.000068 0.000001 4 H -0.000030 -0.000829 -0.000065 0.004855 0.000019 -0.000001 5 C -0.000227 -0.005707 0.004377 -0.078802 0.002199 0.000001 6 H 0.000016 -0.000099 0.000251 0.009774 0.000062 -0.000000 7 H 0.000056 0.000324 0.001703 0.001302 -0.000156 0.000000 8 H 0.000353 0.004261 -0.002078 0.000514 -0.000119 0.000000 9 C -0.000006 0.000006 -0.000010 0.002298 -0.027373 0.338318 10 N -0.019091 -0.050224 -0.028409 -0.094232 -0.001643 -0.000122 11 H -0.010944 0.002671 0.003190 0.000854 0.005854 0.001703 12 C 0.402495 0.407517 0.407787 0.002663 -0.000158 0.000001 13 H 0.526586 -0.025354 -0.020992 -0.000233 -0.000008 -0.000004 14 H -0.025354 0.540211 -0.033368 0.000194 -0.000006 -0.000000 15 H -0.020992 -0.033368 0.542223 -0.000094 -0.000006 -0.000000 16 O -0.000233 0.000194 -0.000094 8.024305 0.087495 0.000051 17 H -0.000008 -0.000006 -0.000006 0.087495 0.335569 0.005160 18 C -0.000004 -0.000000 -0.000000 0.000051 0.005160 4.971552 19 H 0.000001 0.000000 0.000000 0.000013 -0.000282 0.395560 20 H -0.000000 0.000000 0.000000 0.000006 -0.000120 0.391463 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000229 0.389759 22 O 0.000004 0.000000 0.000001 -0.035109 0.296344 -0.087722 23 O 0.000133 -0.000071 -0.000054 -0.001342 0.005351 -0.071696 24 H 0.000002 -0.000073 -0.000001 -0.000005 0.000004 0.000025 25 N -0.000199 -0.000219 0.000064 -0.000041 0.000057 -0.000052 26 H 0.000199 -0.000128 0.000032 0.000106 -0.000051 -0.000207 27 C -0.000598 0.000589 0.000056 0.000000 -0.000008 0.000003 28 H 0.000016 0.000189 -0.000015 0.000000 -0.000000 -0.000000 29 H 0.002386 -0.002006 0.000219 -0.000002 0.000000 0.000003 30 H -0.000047 0.000087 -0.000003 0.000000 -0.000000 -0.000008 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.001001 0.000506 -0.000085 2 O -0.000000 0.000000 0.000000 0.000000 -0.000001 0.001636 3 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000065 -0.004122 4 H -0.000000 -0.000000 -0.000000 0.000012 -0.000004 0.000080 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000021 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000014 9 C -0.037017 -0.027393 -0.024252 0.376928 0.549357 0.000114 10 N 0.000007 0.000010 0.000004 0.000751 -0.019346 0.000033 11 H -0.000053 -0.000198 -0.000019 -0.001970 0.048799 -0.000096 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000056 0.000023 13 H 0.000001 -0.000000 0.000000 0.000004 0.000133 0.000002 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000071 -0.000073 15 H 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035109 -0.001342 -0.000005 17 H -0.000282 -0.000120 -0.000229 0.296344 0.005351 0.000004 18 C 0.395560 0.391463 0.389759 -0.087722 -0.071696 0.000025 19 H 0.514924 -0.016435 -0.015387 0.004544 0.008708 -0.000002 20 H -0.016435 0.508269 -0.016886 0.004287 0.001547 -0.000000 21 H -0.015387 -0.016886 0.508132 0.003163 0.000757 0.000003 22 O 0.004544 0.004287 0.003163 7.855486 -0.081408 -0.000012 23 O 0.008708 0.001547 0.000757 -0.081408 7.976538 -0.000077 24 H -0.000002 -0.000000 0.000003 -0.000012 -0.000077 0.482929 25 N -0.000007 -0.000002 0.000036 0.000015 -0.010064 0.365957 26 H 0.000120 0.000065 -0.000265 -0.000134 0.027260 -0.028214 27 C 0.000008 -0.000000 -0.000001 0.000002 0.000648 -0.039389 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000015 -0.006271 29 H 0.000000 -0.000000 -0.000000 -0.000001 0.000256 0.008889 30 H 0.000011 0.000000 0.000000 0.000001 0.000235 -0.006168 25 26 27 28 29 30 1 C -0.000146 0.002023 -0.000071 -0.000013 0.000110 -0.000007 2 O -0.030624 0.001729 0.000920 0.000603 0.000171 -0.000098 3 H 0.067502 -0.004586 -0.006293 -0.002335 -0.002510 0.001658 4 H 0.003708 0.000124 -0.000020 -0.000007 0.000035 -0.000003 5 C 0.000026 -0.000040 0.000003 0.000001 0.000004 -0.000000 6 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000009 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000144 -0.000048 0.000001 -0.000001 -0.000039 0.000002 9 C 0.000048 -0.000903 0.000057 -0.000003 0.000014 0.000018 10 N 0.000537 0.000063 -0.000374 -0.000005 0.000369 -0.000025 11 H 0.000938 -0.002647 0.000275 -0.000046 -0.000370 0.000135 12 C 0.000282 -0.000696 -0.000925 0.000019 0.000300 0.000104 13 H -0.000199 0.000199 -0.000598 0.000016 0.002386 -0.000047 14 H -0.000219 -0.000128 0.000589 0.000189 -0.002006 0.000087 15 H 0.000064 0.000032 0.000056 -0.000015 0.000219 -0.000003 16 O -0.000041 0.000106 0.000000 0.000000 -0.000002 0.000000 17 H 0.000057 -0.000051 -0.000008 -0.000000 0.000000 -0.000000 18 C -0.000052 -0.000207 0.000003 -0.000000 0.000003 -0.000008 19 H -0.000007 0.000120 0.000008 0.000000 0.000000 0.000011 20 H -0.000002 0.000065 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000036 -0.000265 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000015 -0.000134 0.000002 0.000000 -0.000001 0.000001 23 O -0.010064 0.027260 0.000648 -0.000015 0.000256 0.000235 24 H 0.365957 -0.028214 -0.039389 -0.006271 0.008889 -0.006168 25 N 6.613597 0.355858 0.286807 -0.030344 -0.035444 -0.033576 26 H 0.355858 0.469580 -0.041853 0.008353 -0.006408 -0.006814 27 C 0.286807 -0.041853 4.786902 0.407863 0.407287 0.417185 28 H -0.030344 0.008353 0.407863 0.551849 -0.024273 -0.032996 29 H -0.035444 -0.006408 0.407287 -0.024273 0.565037 -0.034687 30 H -0.033576 -0.006814 0.417185 -0.032996 -0.034687 0.582588 Mulliken charges: 1 1 C 0.332915 2 O -0.546887 3 H 0.284364 4 H 0.245510 5 C -0.384779 6 H 0.149108 7 H 0.149829 8 H 0.161691 9 C 0.322886 10 N -0.391000 11 H 0.256945 12 C -0.219810 13 H 0.140668 14 H 0.149163 15 H 0.134756 16 O -0.478221 17 H 0.304002 18 C -0.333860 19 H 0.145290 20 H 0.155386 21 H 0.155183 22 O -0.336071 23 O -0.435931 24 H 0.224828 25 N -0.554862 26 H 0.227470 27 C -0.219072 28 H 0.127434 29 H 0.120656 30 H 0.112409 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332915 2 O -0.017013 5 C 0.075849 9 C 0.322886 10 N -0.134055 12 C 0.204777 16 O -0.478221 18 C 0.121999 22 O -0.032069 23 O -0.435931 25 N -0.102564 27 C 0.141427 APT charges: 1 1 C 1.278997 2 O -0.801129 3 H 0.509238 4 H 0.279573 5 C -0.130231 6 H 0.036310 7 H 0.019898 8 H 0.073834 9 C 1.393449 10 N -0.858026 11 H 0.366462 12 C 0.351038 13 H 0.011364 14 H -0.005320 15 H -0.016876 16 O -1.158362 17 H 0.724862 18 C -0.115951 19 H 0.024981 20 H 0.035846 21 H 0.036851 22 O -1.034175 23 O -1.058171 24 H 0.148056 25 N -0.601876 26 H 0.253348 27 C 0.347658 28 H -0.022568 29 H -0.013587 30 H -0.075496 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.278997 2 O -0.012318 5 C -0.000189 9 C 1.393449 10 N -0.491564 12 C 0.340207 16 O -1.158362 18 C -0.018273 22 O -0.309313 23 O -1.058171 25 N -0.200472 27 C 0.236008 Electronic spatial extent (au): = 3027.3373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5788 Y= 2.0872 Z= 2.1395 Tot= 3.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.8833 YY= -73.3899 ZZ= -73.5720 XY= 7.5618 XZ= -8.2350 YZ= -2.5782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3985 YY= -1.1082 ZZ= -1.2903 XY= 7.5618 XZ= -8.2350 YZ= -2.5782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.5718 YYY= 30.7187 ZZZ= -7.4245 XYY= -8.5289 XXY= -17.2671 XXZ= 19.9023 XZZ= 2.7930 YZZ= 1.0484 YYZ= 0.0811 XYZ= -13.8890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1976.4503 YYYY= -1265.4803 ZZZZ= -428.7370 XXXY= 35.6285 XXXZ= -43.7582 YYYX= 6.0632 YYYZ= -34.9716 ZZZX= -13.4752 ZZZY= 2.5501 XXYY= -565.1066 XXZZ= -436.0756 YYZZ= -287.3246 XXYZ= 3.4554 YYXZ= 0.8263 ZZXY= 18.3067 N-N= 7.963551395920D+02 E-N=-3.116331042864D+03 KE= 6.477470901458D+02 Exact polarizability: 128.135 1.773 114.711 -6.896 14.465 102.262 Approx polarizability: 110.401 -3.224 106.956 -7.177 14.985 101.234 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023110 -0.000022246 -0.000053752 2 8 0.000016379 -0.000023965 0.000056167 3 1 0.000000315 -0.000007400 0.000006401 4 1 0.000017887 -0.000001896 0.000011535 5 6 -0.000006251 -0.000005748 0.000010529 6 1 0.000001495 -0.000000073 -0.000001835 7 1 0.000000246 -0.000008795 -0.000002109 8 1 -0.000021108 0.000019555 0.000001531 9 6 0.000000602 -0.000038753 -0.000041215 10 7 -0.000016663 0.000025662 -0.000012441 11 1 0.000012865 0.000009779 -0.000007201 12 6 0.000004599 -0.000021100 -0.000019639 13 1 -0.000004681 -0.000009304 0.000001292 14 1 -0.000025449 0.000013235 -0.000016579 15 1 -0.000003002 0.000004842 0.000002080 16 8 -0.000013190 0.000008104 0.000031957 17 1 -0.000015866 -0.000006176 -0.000016268 18 6 -0.000000556 0.000001126 0.000008164 19 1 0.000000694 0.000000251 -0.000002805 20 1 -0.000001722 0.000000594 0.000001939 21 1 0.000000323 -0.000003568 -0.000000756 22 8 0.000022291 0.000012537 0.000017016 23 8 -0.000001410 0.000050301 0.000019286 24 1 0.000017897 -0.000026274 -0.000006136 25 7 -0.000010200 0.000019799 0.000006190 26 1 0.000006909 -0.000023041 0.000006044 27 6 -0.000007608 0.000002967 0.000016486 28 1 0.000001635 0.000005369 0.000001039 29 1 -0.000000166 0.000018475 -0.000011797 30 1 0.000000627 0.000005744 -0.000005123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056167 RMS 0.000016713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000466996 RMS 0.000100031 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -9.75D-05 DEPred=-3.89D-04 R= 2.51D-01 Trust test= 2.51D-01 RLast= 3.16D-01 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 Eigenvalues --- -0.00039 0.00018 0.00076 0.00122 0.00140 Eigenvalues --- 0.00237 0.00261 0.00418 0.00505 0.00598 Eigenvalues --- 0.00724 0.00761 0.01119 0.01604 0.01802 Eigenvalues --- 0.02108 0.02319 0.02527 0.02683 0.02905 Eigenvalues --- 0.03223 0.03570 0.03936 0.04759 0.04933 Eigenvalues --- 0.05000 0.05152 0.05410 0.05435 0.05565 Eigenvalues --- 0.06058 0.06153 0.06474 0.09026 0.10351 Eigenvalues --- 0.11060 0.12266 0.12451 0.12906 0.13014 Eigenvalues --- 0.13285 0.13361 0.13769 0.13895 0.13946 Eigenvalues --- 0.14806 0.17496 0.17558 0.17762 0.18009 Eigenvalues --- 0.20477 0.22245 0.23462 0.25459 0.27131 Eigenvalues --- 0.27733 0.32502 0.33286 0.33440 0.33975 Eigenvalues --- 0.34184 0.34272 0.34378 0.34430 0.34599 Eigenvalues --- 0.34823 0.34907 0.35511 0.35556 0.37255 Eigenvalues --- 0.38370 0.39019 0.42200 0.43379 0.45208 Eigenvalues --- 0.45753 0.47046 0.50158 0.52547 0.55697 Eigenvalues --- 0.77716 0.82993 1.32999 2.26156 Use linear search instead of GDIIS. RFO step: Lambda=-3.95871381D-04 EMin=-3.93353085D-04 I= 1 Eig= -3.93D-04 Dot1= 1.18D-05 I= 1 Stepn= 3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.18D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 1.90D-06. Quintic linear search produced a step of -0.08056. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12924089 RMS(Int)= 0.00555728 Iteration 2 RMS(Cart)= 0.02152106 RMS(Int)= 0.00078266 Iteration 3 RMS(Cart)= 0.00039951 RMS(Int)= 0.00077297 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00077297 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84198 0.00002 -0.00005 -0.00041 -0.00046 2.84152 R2 2.52931 -0.00003 -0.00007 -0.00002 -0.00008 2.52923 R3 2.34531 -0.00004 0.00006 0.00041 0.00046 2.34577 R4 1.85760 -0.00004 -0.00013 -0.00054 -0.00068 1.85692 R5 1.81144 0.00000 0.00009 0.00021 0.00030 1.81174 R6 3.48205 -0.00003 0.00149 0.00784 0.00933 3.49138 R7 2.05535 0.00000 -0.00000 -0.00000 -0.00000 2.05535 R8 2.06440 0.00000 -0.00002 -0.00045 -0.00047 2.06393 R9 2.06400 0.00003 -0.00005 0.00105 0.00100 2.06500 R10 2.83822 -0.00000 0.00000 0.00018 0.00018 2.83840 R11 2.47348 0.00003 -0.00002 -0.00059 -0.00059 2.47289 R12 2.31114 0.00004 0.00001 0.00009 0.00011 2.31125 R13 1.92392 0.00002 0.00005 0.00066 0.00072 1.92464 R14 2.74040 -0.00000 -0.00008 0.00019 0.00011 2.74051 R15 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R16 2.06736 0.00003 0.00005 0.00092 0.00098 2.06834 R17 2.06296 0.00000 -0.00002 -0.00006 -0.00007 2.06289 R18 2.99815 0.00004 0.00024 0.00043 0.00067 2.99882 R19 1.90560 0.00006 -0.00006 0.00016 0.00010 1.90570 R20 2.05498 -0.00000 -0.00000 0.00008 0.00008 2.05506 R21 2.06232 -0.00000 0.00000 -0.00042 -0.00041 2.06190 R22 2.06380 0.00000 -0.00000 0.00040 0.00040 2.06420 R23 3.93223 -0.00009 -0.00119 -0.01380 -0.01496 3.91727 R24 1.91591 -0.00000 0.00000 0.00020 0.00021 1.91612 R25 1.92106 -0.00005 0.00002 0.00028 0.00024 1.92130 R26 2.76645 0.00003 -0.00003 -0.00008 -0.00011 2.76634 R27 2.06370 0.00000 -0.00000 0.00001 0.00000 2.06371 R28 2.06301 -0.00002 0.00001 -0.00010 -0.00008 2.06293 R29 2.07291 0.00000 0.00003 0.00019 0.00022 2.07312 A1 2.05880 -0.00006 0.00018 0.00097 0.00114 2.05994 A2 2.10192 -0.00002 -0.00009 -0.00022 -0.00032 2.10161 A3 2.12243 0.00008 -0.00009 -0.00070 -0.00080 2.12163 A4 1.80815 -0.00003 -0.00026 0.00246 0.00220 1.81035 A5 1.89660 -0.00000 -0.00004 0.00057 0.00053 1.89712 A6 1.94080 0.00000 0.00016 0.00400 0.00416 1.94495 A7 1.90080 0.00001 0.00002 -0.00651 -0.00649 1.89431 A8 1.91302 -0.00000 0.00009 0.00165 0.00172 1.91475 A9 1.91644 0.00000 -0.00032 -0.00104 -0.00137 1.91507 A10 1.89614 -0.00000 0.00008 0.00123 0.00132 1.89745 A11 1.97647 -0.00012 -0.00007 -0.00014 -0.00024 1.97623 A12 2.14438 -0.00011 -0.00001 -0.00074 -0.00078 2.14360 A13 2.16232 0.00023 0.00008 0.00087 0.00101 2.16333 A14 2.00546 0.00003 -0.00013 -0.00277 -0.00307 2.00238 A15 2.17517 -0.00007 -0.00018 -0.00243 -0.00278 2.17239 A16 2.06062 0.00004 -0.00017 -0.00350 -0.00384 2.05678 A17 1.89081 -0.00000 0.00002 -0.00069 -0.00068 1.89014 A18 1.93682 0.00001 0.00001 -0.00089 -0.00088 1.93594 A19 1.94235 0.00000 0.00009 0.00046 0.00055 1.94290 A20 1.90658 0.00000 -0.00018 -0.00001 -0.00019 1.90638 A21 1.88148 -0.00001 0.00007 0.00027 0.00034 1.88181 A22 1.90467 -0.00001 -0.00001 0.00088 0.00087 1.90553 A23 2.20377 0.00028 0.00003 0.00452 0.00456 2.20833 A24 1.92196 0.00000 0.00002 0.00010 0.00012 1.92208 A25 1.91413 -0.00000 -0.00005 0.00247 0.00242 1.91654 A26 1.90654 -0.00000 0.00003 -0.00222 -0.00219 1.90435 A27 1.92515 0.00000 -0.00003 0.00132 0.00129 1.92644 A28 1.91949 -0.00000 0.00004 -0.00185 -0.00182 1.91768 A29 1.87594 0.00000 -0.00001 0.00016 0.00015 1.87609 A30 1.94767 0.00040 0.00021 0.00278 0.00307 1.95073 A31 2.15885 0.00025 0.00200 0.02573 0.02776 2.18661 A32 1.85684 0.00010 -0.00159 -0.02063 -0.02475 1.83209 A33 1.91342 -0.00015 -0.00105 0.00390 0.00163 1.91505 A34 1.99792 0.00003 0.00184 0.00934 0.01206 2.00998 A35 1.86057 0.00000 -0.00031 -0.00410 -0.00477 1.85580 A36 1.91563 -0.00009 0.00012 -0.00120 0.00103 1.91667 A37 1.91390 0.00011 0.00076 0.01085 0.01217 1.92607 A38 1.91272 0.00000 -0.00003 -0.00101 -0.00105 1.91167 A39 1.90654 0.00002 0.00009 0.00139 0.00148 1.90802 A40 1.98870 -0.00000 0.00007 0.00064 0.00071 1.98941 A41 1.87639 -0.00001 -0.00006 -0.00069 -0.00075 1.87564 A42 1.89128 -0.00000 -0.00012 -0.00132 -0.00145 1.88983 A43 1.88486 -0.00000 0.00005 0.00094 0.00098 1.88584 A44 3.15349 -0.00014 -0.00058 0.00746 0.00694 3.16042 A45 3.21944 0.00002 -0.00012 -0.01407 -0.01419 3.20526 A46 3.02322 -0.00035 -0.00589 -0.06764 -0.07492 2.94830 A47 3.09686 0.00002 -0.00158 0.00145 0.00004 3.09689 A48 3.23321 0.00047 0.00058 0.02002 0.02067 3.25388 A49 2.99649 -0.00000 0.01362 0.20956 0.22424 3.22073 D1 -3.07156 -0.00001 0.00128 0.02638 0.02766 -3.04390 D2 -0.96446 -0.00002 0.00146 0.03129 0.03276 -0.93170 D3 1.12445 -0.00002 0.00167 0.03110 0.03277 1.15721 D4 0.06150 0.00001 0.00142 0.03228 0.03370 0.09520 D5 2.16861 0.00000 0.00160 0.03719 0.03879 2.20740 D6 -2.02567 0.00000 0.00181 0.03700 0.03880 -1.98687 D7 -3.03323 0.00002 -0.00021 0.01343 0.01322 -3.02001 D8 -0.20604 0.00001 -0.00193 -0.01892 -0.02084 -0.22687 D9 0.11699 -0.00001 -0.00034 0.00746 0.00711 0.12410 D10 2.94419 -0.00002 -0.00207 -0.02489 -0.02695 2.91724 D11 -3.07745 0.00005 -0.00191 -0.09232 -0.09422 3.11151 D12 0.05530 0.00008 -0.00176 -0.08619 -0.08796 -0.03266 D13 1.24477 0.00001 0.00796 -0.01947 -0.01264 1.23212 D14 -0.75305 0.00002 0.00986 -0.00650 0.00434 -0.74871 D15 -2.92118 -0.00000 0.00823 -0.03235 -0.02397 -2.94515 D16 -3.07698 0.00001 -0.00036 0.02988 0.02953 -3.04745 D17 -0.95534 0.00001 -0.00041 0.03320 0.03279 -0.92255 D18 1.09646 0.00001 -0.00044 0.03352 0.03308 1.12954 D19 0.06978 -0.00001 -0.00046 0.03225 0.03178 0.10156 D20 2.19142 -0.00001 -0.00052 0.03556 0.03504 2.22646 D21 -2.03997 -0.00001 -0.00054 0.03588 0.03534 -2.00463 D22 -3.11690 0.00027 0.00016 0.01564 0.01585 -3.10105 D23 0.01947 0.00029 0.00027 0.01325 0.01355 0.03303 D24 1.80069 0.00022 -0.00646 -0.13151 -0.13793 1.66275 D25 -1.33519 0.00020 -0.00658 -0.12889 -0.13543 -1.47062 D26 3.05309 0.00000 0.00062 0.01850 0.01911 3.07220 D27 -1.13710 0.00001 0.00041 0.01751 0.01791 -1.11919 D28 0.98759 0.00001 0.00047 0.01834 0.01879 1.00638 D29 -0.41198 -0.00001 -0.00115 -0.01465 -0.01579 -0.42777 D30 1.68101 -0.00000 -0.00135 -0.01564 -0.01698 1.66403 D31 -2.47748 -0.00000 -0.00130 -0.01482 -0.01611 -2.49359 D32 -0.31220 0.00025 0.00446 0.11901 0.12348 -0.18871 D33 1.38410 0.00009 -0.00552 -0.04885 -0.05021 1.33389 D34 -0.65352 0.00021 0.00233 0.06540 0.06213 -0.59140 D35 -2.76238 0.00001 -0.00182 0.00858 0.00832 -2.75406 D36 -0.97634 -0.00006 0.00029 0.01804 0.01874 -0.95760 D37 1.07519 -0.00006 0.00025 0.01743 0.01808 1.09327 D38 -3.09857 -0.00005 0.00042 0.02007 0.02090 -3.07767 D39 1.10986 0.00002 -0.00044 -0.00312 -0.00434 1.10552 D40 -3.12179 0.00002 -0.00049 -0.00373 -0.00500 -3.12679 D41 -1.01237 0.00003 -0.00031 -0.00109 -0.00218 -1.01455 D42 -3.13496 0.00003 -0.00030 -0.00246 -0.00238 -3.13735 D43 -1.08344 0.00003 -0.00035 -0.00307 -0.00304 -1.08648 D44 1.02599 0.00004 -0.00017 -0.00043 -0.00022 1.02577 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.534312 0.001800 NO RMS Displacement 0.137907 0.001200 NO Predicted change in Energy=-4.733472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212318 -1.584811 0.140742 2 8 0 -2.119731 0.671642 -1.673138 3 1 0 -1.438248 1.251170 -1.266556 4 1 0 -1.610438 -0.045950 -2.053726 5 6 0 -2.630007 -2.055340 -0.031823 6 1 0 -2.636859 -2.895694 -0.722278 7 1 0 -3.068888 -2.358227 0.921333 8 1 0 -3.220819 -1.233988 -0.444646 9 6 0 2.570790 -0.400967 0.055016 10 7 0 -0.973372 -0.626163 1.043648 11 1 0 -0.020199 -0.267351 1.041971 12 6 0 -1.999668 0.180430 1.675504 13 1 0 -1.522410 0.824911 2.413043 14 1 0 -2.519181 0.800001 0.937803 15 1 0 -2.728420 -0.442337 2.197757 16 8 0 -0.298722 -2.080344 -0.537996 17 1 0 1.233688 -1.669553 -0.502731 18 6 0 4.030378 -0.074633 -0.083398 19 1 0 4.282686 0.782306 0.536791 20 1 0 4.631316 -0.939716 0.201264 21 1 0 4.249524 0.147228 -1.130267 22 8 0 2.223430 -1.491808 -0.578886 23 8 0 1.793325 0.295640 0.692322 24 1 0 0.340464 2.744692 -1.389340 25 7 0 -0.116679 2.343397 -0.578101 26 1 0 0.583990 1.778177 -0.105568 27 6 0 -0.589040 3.411577 0.304411 28 1 0 -1.343311 4.006997 -0.214396 29 1 0 -1.066119 2.970742 1.181776 30 1 0 0.203244 4.086437 0.651354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.033996 0.000000 3 H 3.174006 0.982640 0.000000 4 H 2.709664 0.958730 1.527026 0.000000 5 C 1.503669 3.223465 3.725300 3.027418 0.000000 6 H 2.119561 3.727927 4.350792 3.308675 1.087645 7 H 2.157395 4.100279 4.524775 4.040381 1.092183 8 H 2.121281 2.520519 3.166876 2.567859 1.092749 9 C 3.964938 5.112532 4.533045 4.696328 5.458276 10 N 1.338410 3.221702 3.012894 3.215000 2.437955 11 H 1.992251 3.558308 3.105811 3.487294 3.340814 12 C 2.468095 3.386607 3.180785 3.756315 2.882873 13 H 3.326600 4.132452 3.705162 4.551721 3.937002 14 H 2.833818 2.644437 2.496230 3.238933 3.017520 15 H 2.799129 4.073730 4.066198 4.413854 2.753632 16 O 1.241328 3.489705 3.595595 2.856010 2.385733 17 H 2.530648 4.253993 4.031537 3.623634 3.911358 18 C 5.460470 6.395939 5.750086 5.975100 6.948855 19 H 5.996262 6.773992 6.016725 6.490431 7.494056 20 H 5.879444 7.189331 6.617710 6.696513 7.350221 21 H 5.869169 6.413823 5.795517 5.935424 7.306561 22 O 3.511534 4.974027 4.626522 4.354791 4.916573 23 O 3.588067 4.587895 3.897859 4.386692 5.061359 24 H 4.847357 3.229650 2.325833 3.469166 5.805760 25 N 4.141011 2.829503 1.847559 3.180843 5.095500 26 H 3.820612 3.315388 2.390622 3.455180 5.003105 27 C 5.037773 3.709577 2.802936 4.307965 5.845150 28 H 5.604605 3.722278 2.951378 4.458797 6.200068 29 H 4.675274 3.813987 3.014919 4.457038 5.401858 30 H 5.867503 4.739230 3.796263 5.261513 6.798196 6 7 8 9 10 6 H 0.000000 7 H 1.782408 0.000000 8 H 1.783075 1.775639 0.000000 9 C 5.826445 6.032192 5.872505 0.000000 10 N 3.322116 2.721432 2.763238 3.686352 0.000000 11 H 4.107028 3.698760 3.659014 2.775816 1.018474 12 C 3.951950 2.856008 2.826096 4.883963 1.450213 13 H 4.991507 3.840463 3.910248 4.880302 2.069372 14 H 4.053132 3.205753 2.557454 5.303719 2.105866 15 H 3.814964 2.327189 2.802045 5.716176 2.108542 16 O 2.483070 3.143355 3.043629 3.377288 2.251976 17 H 4.066050 4.584146 4.476128 1.925677 2.889821 18 C 7.267642 7.524884 7.352174 1.502016 5.158676 19 H 7.936815 8.003528 7.831426 2.136078 5.465056 20 H 7.583215 7.862812 7.884150 2.134808 5.676307 21 H 7.539769 8.002846 7.627835 2.126868 5.709877 22 O 5.061014 5.568660 5.452003 1.308596 3.688021 23 O 5.640234 5.544058 5.364149 1.223058 2.937306 24 H 6.412751 6.557642 5.422645 4.117728 4.359846 25 N 5.815511 5.750574 4.738267 3.892924 3.490312 26 H 5.709577 5.613188 4.864636 2.953275 3.086572 27 C 6.710390 6.310379 5.391533 4.958046 4.122806 28 H 7.041190 6.692053 5.571892 5.901095 4.815154 29 H 6.364568 5.698844 4.996773 5.085776 3.600751 30 H 7.661802 7.232802 6.421242 5.108589 4.873081 11 12 13 14 15 11 H 0.000000 12 C 2.126069 0.000000 13 H 2.308573 1.089539 0.000000 14 H 2.719375 1.094516 1.780592 0.000000 15 H 2.949732 1.091634 1.762591 1.781760 0.000000 16 O 2.420913 3.592200 4.318165 3.924896 4.008845 17 H 2.434031 4.315291 4.724421 4.717823 4.949443 18 C 4.208417 6.286514 6.154255 6.686147 7.142844 19 H 4.457780 6.413025 6.100923 6.813700 7.308499 20 H 4.774459 6.884625 6.773050 7.395858 7.641929 21 H 4.808434 6.850246 6.806579 7.107630 7.753389 22 O 3.026606 5.070819 5.324484 5.481340 5.773383 23 O 1.930825 3.920041 3.772944 4.348833 4.822564 24 H 3.887640 4.630867 4.649082 4.168331 5.695828 25 N 3.074076 3.647301 3.637144 3.232963 4.720899 26 H 2.421998 3.521406 3.418923 3.416887 4.605219 27 C 3.795008 3.782867 3.465307 3.308619 4.797329 28 H 4.647486 4.318002 4.130518 3.604865 5.247245 29 H 3.405692 2.983475 2.515713 2.623553 3.929958 30 H 4.376982 4.599848 4.088885 4.277185 5.612113 16 17 18 19 20 16 O 0.000000 17 H 1.586907 0.000000 18 C 4.792771 3.246704 0.000000 19 H 5.508106 4.048284 1.087491 0.000000 20 H 5.113983 3.545722 1.091113 1.788709 0.000000 21 H 5.098962 3.576278 1.092329 1.784238 1.760736 22 O 2.590231 1.008455 2.349246 3.264485 2.590628 23 O 3.396417 2.367135 2.396508 2.541249 3.133917 24 H 4.941085 4.590150 4.823851 4.806459 5.875057 25 N 4.427667 4.234730 4.825939 4.799417 5.824920 26 H 3.981754 3.530819 3.912926 3.883907 4.884868 27 C 5.563734 5.458177 5.800265 5.540828 6.796801 28 H 6.184788 6.240775 6.749326 6.527998 7.767813 29 H 5.390732 5.446009 6.070359 5.815064 6.979531 30 H 6.300454 5.960297 5.700992 5.250928 6.713614 21 22 23 24 25 21 H 0.000000 22 O 2.663742 0.000000 23 O 3.062152 2.235158 0.000000 24 H 4.700499 4.706413 3.527318 0.000000 25 N 4.918514 4.492762 3.074963 1.013966 0.000000 26 H 4.140791 3.688441 2.072929 1.625277 1.016709 27 C 6.010489 5.721310 3.941472 2.043894 1.463885 28 H 6.856854 6.564400 4.943156 2.410188 2.098683 29 H 6.447778 5.816822 3.946157 2.939423 2.095749 30 H 5.921480 6.058998 4.110982 2.446127 2.156872 26 27 28 29 30 26 H 0.000000 27 C 2.052335 0.000000 28 H 2.948554 1.092067 0.000000 29 H 2.408802 1.091655 1.760669 0.000000 30 H 2.458854 1.097050 1.774167 1.771272 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243452 -1.540316 0.126868 2 8 0 -2.064749 0.689009 -1.760118 3 1 0 -1.387012 1.267594 -1.346001 4 1 0 -1.555108 -0.043640 -2.110342 5 6 0 -2.662226 -1.994636 -0.077323 6 1 0 -2.661231 -2.849478 -0.749792 7 1 0 -3.133014 -2.270790 0.868701 8 1 0 -3.228751 -1.174201 -0.524576 9 6 0 2.557392 -0.411459 0.127413 10 7 0 -1.016933 -0.565883 1.015975 11 1 0 -0.058989 -0.220516 1.034743 12 6 0 -2.049316 0.268354 1.600227 13 1 0 -1.584377 0.921842 2.337709 14 1 0 -2.538069 0.879089 0.834662 15 1 0 -2.801947 -0.332806 2.113861 16 8 0 -0.317815 -2.063034 -0.514113 17 1 0 1.218742 -1.672987 -0.442497 18 6 0 4.024988 -0.108564 0.025105 19 1 0 4.271605 0.757922 0.634218 20 1 0 4.604725 -0.975615 0.345502 21 1 0 4.277703 0.087638 -1.019320 22 8 0 2.212765 -1.510740 -0.493261 23 8 0 1.771948 0.309476 0.726747 24 1 0 0.416087 2.733180 -1.447943 25 7 0 -0.070258 2.355851 -0.642203 26 1 0 0.608060 1.791216 -0.137456 27 6 0 -0.552480 3.449260 0.203302 28 1 0 -1.282586 4.043836 -0.349902 29 1 0 -1.061251 3.034105 1.075373 30 1 0 0.239123 4.120317 0.559063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7938783 0.5624256 0.4046645 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.7746777141 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.7549706279 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.75D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999827 0.009347 0.013631 0.008554 Ang= 2.13 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15431472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 2261 1958. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2238 1353. Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -649.941605464 A.U. after 16 cycles NFock= 16 Conv=0.43D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.67D+01 1.83D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.81D+00 3.14D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.60D-02 3.37D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.17D-04 3.09D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.95D-06 2.05D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.59D-08 1.18D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.66D-11 1.07D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.32D-13 7.80D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.40D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 115.04 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27223 -19.23651 -19.22084 -19.20197 -14.45128 Alpha occ. eigenvalues -- -14.41825 -10.42428 -10.39530 -10.31504 -10.30175 Alpha occ. eigenvalues -- -10.29022 -10.28046 -1.21060 -1.15012 -1.11677 Alpha occ. eigenvalues -- -1.07457 -1.02829 -0.98622 -0.85665 -0.84246 Alpha occ. eigenvalues -- -0.80455 -0.76324 -0.70803 -0.67284 -0.61281 Alpha occ. eigenvalues -- -0.58792 -0.58590 -0.58183 -0.57303 -0.56796 Alpha occ. eigenvalues -- -0.56295 -0.55986 -0.53295 -0.50622 -0.50300 Alpha occ. eigenvalues -- -0.49845 -0.49533 -0.48410 -0.48055 -0.47713 Alpha occ. eigenvalues -- -0.46381 -0.46143 -0.45467 -0.44120 -0.40504 Alpha occ. eigenvalues -- -0.37431 -0.36710 -0.35389 -0.34214 -0.33725 Alpha virt. eigenvalues -- 0.07813 0.09256 0.10965 0.13138 0.13832 Alpha virt. eigenvalues -- 0.14717 0.16585 0.17439 0.18015 0.18956 Alpha virt. eigenvalues -- 0.19690 0.19862 0.20373 0.21768 0.22650 Alpha virt. eigenvalues -- 0.23031 0.24512 0.24889 0.26785 0.27149 Alpha virt. eigenvalues -- 0.28438 0.29070 0.31173 0.32960 0.34894 Alpha virt. eigenvalues -- 0.36257 0.37221 0.38422 0.39108 0.39478 Alpha virt. eigenvalues -- 0.40274 0.41566 0.42227 0.42597 0.43552 Alpha virt. eigenvalues -- 0.45860 0.48401 0.48674 0.48817 0.50102 Alpha virt. eigenvalues -- 0.51389 0.52083 0.53977 0.54633 0.55998 Alpha virt. eigenvalues -- 0.57121 0.57529 0.58550 0.60715 0.62558 Alpha virt. eigenvalues -- 0.64036 0.64453 0.65131 0.65583 0.66055 Alpha virt. eigenvalues -- 0.66559 0.66991 0.67796 0.68422 0.69194 Alpha virt. eigenvalues -- 0.69779 0.70719 0.72076 0.73610 0.74983 Alpha virt. eigenvalues -- 0.76721 0.79221 0.81278 0.82762 0.84858 Alpha virt. eigenvalues -- 0.85512 0.86488 0.88161 0.89038 0.91817 Alpha virt. eigenvalues -- 0.93051 0.95134 0.95408 0.98335 0.99838 Alpha virt. eigenvalues -- 1.02704 1.05484 1.07470 1.09687 1.10972 Alpha virt. eigenvalues -- 1.11805 1.13935 1.14783 1.15929 1.18872 Alpha virt. eigenvalues -- 1.20861 1.21938 1.23628 1.25720 1.27726 Alpha virt. eigenvalues -- 1.29536 1.33729 1.34300 1.36551 1.39730 Alpha virt. eigenvalues -- 1.41052 1.42038 1.44013 1.47727 1.48490 Alpha virt. eigenvalues -- 1.49016 1.50615 1.51276 1.52140 1.52557 Alpha virt. eigenvalues -- 1.53311 1.54818 1.55304 1.55786 1.56541 Alpha virt. eigenvalues -- 1.57384 1.57767 1.58354 1.59761 1.60437 Alpha virt. eigenvalues -- 1.61081 1.61641 1.62921 1.63483 1.64134 Alpha virt. eigenvalues -- 1.66696 1.68721 1.70442 1.71707 1.73035 Alpha virt. eigenvalues -- 1.75413 1.78807 1.79358 1.81104 1.81968 Alpha virt. eigenvalues -- 1.82921 1.84114 1.85737 1.86297 1.87676 Alpha virt. eigenvalues -- 1.90474 1.90675 1.91523 1.93665 1.94465 Alpha virt. eigenvalues -- 1.96569 1.97168 2.01976 2.06659 2.09493 Alpha virt. eigenvalues -- 2.10412 2.12373 2.13148 2.14174 2.16630 Alpha virt. eigenvalues -- 2.17107 2.19154 2.23917 2.24248 2.27447 Alpha virt. eigenvalues -- 2.29223 2.29944 2.35310 2.36331 2.38899 Alpha virt. eigenvalues -- 2.41125 2.42056 2.43376 2.44763 2.45125 Alpha virt. eigenvalues -- 2.46853 2.48997 2.49314 2.51562 2.52319 Alpha virt. eigenvalues -- 2.53014 2.53906 2.55250 2.56143 2.57732 Alpha virt. eigenvalues -- 2.58732 2.59751 2.60835 2.61255 2.62487 Alpha virt. eigenvalues -- 2.63549 2.64256 2.65190 2.65386 2.67058 Alpha virt. eigenvalues -- 2.69368 2.72519 2.72832 2.73527 2.74987 Alpha virt. eigenvalues -- 2.79238 2.84527 2.85399 2.88081 2.89436 Alpha virt. eigenvalues -- 2.93161 2.94121 2.94608 2.95288 2.97583 Alpha virt. eigenvalues -- 2.99918 3.02201 3.06095 3.09130 3.12318 Alpha virt. eigenvalues -- 3.13122 3.15109 3.19664 3.21003 3.25869 Alpha virt. eigenvalues -- 3.27601 3.28975 3.31089 3.31306 3.36332 Alpha virt. eigenvalues -- 3.37633 3.40341 3.43350 3.45111 3.51691 Alpha virt. eigenvalues -- 3.55641 3.59993 3.70331 3.74012 3.75886 Alpha virt. eigenvalues -- 3.83664 3.85723 3.86687 3.87801 3.88593 Alpha virt. eigenvalues -- 3.89901 3.90873 3.94611 3.96270 3.98783 Alpha virt. eigenvalues -- 3.99751 4.06730 4.10418 4.23082 4.24585 Alpha virt. eigenvalues -- 4.26502 4.82454 4.91899 4.93145 4.94210 Alpha virt. eigenvalues -- 5.02469 5.07547 5.08565 5.11560 5.21199 Alpha virt. eigenvalues -- 5.24367 5.37593 5.43764 5.71571 5.78397 Alpha virt. eigenvalues -- 5.85553 5.96829 23.88737 23.93150 24.01481 Alpha virt. eigenvalues -- 24.02845 24.04712 24.06918 35.70520 35.73257 Alpha virt. eigenvalues -- 50.00259 50.05542 50.11216 50.12909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.585518 0.022908 -0.002210 0.000458 0.321047 -0.026450 2 O 0.022908 7.894656 0.317546 0.319385 -0.013210 -0.000129 3 H -0.002210 0.317546 0.389713 -0.037361 0.000910 0.000006 4 H 0.000458 0.319385 -0.037361 0.468085 0.000622 0.000320 5 C 0.321047 -0.013210 0.000910 0.000622 5.084596 0.388584 6 H -0.026450 -0.000129 0.000006 0.000320 0.388584 0.502413 7 H -0.032866 0.000380 -0.000090 0.000185 0.392958 -0.015895 8 H -0.017847 0.024671 -0.001447 -0.005650 0.374282 -0.014860 9 C 0.003373 -0.000027 0.000113 0.000005 0.000098 -0.000013 10 N 0.363702 -0.005354 0.004402 -0.001975 -0.096443 0.006878 11 H -0.032161 -0.000232 0.000736 0.000435 0.006433 -0.000317 12 C -0.052655 -0.005277 -0.000523 0.000654 -0.001346 0.000263 13 H 0.004750 0.000161 -0.000125 -0.000045 -0.000185 0.000017 14 H -0.000044 0.017795 -0.004367 -0.000766 -0.006022 -0.000119 15 H -0.009832 0.000047 0.000281 -0.000086 0.004481 0.000264 16 O 0.552639 -0.002126 -0.000364 0.006749 -0.078497 0.009710 17 H -0.011698 0.000003 0.000068 0.000067 0.002188 0.000057 18 C 0.000064 -0.000000 0.000002 -0.000002 0.000001 -0.000000 19 H -0.000003 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 22 O 0.000961 0.000001 -0.000009 0.000056 -0.000134 0.000015 23 O 0.000220 -0.000001 -0.000010 -0.000007 0.000017 0.000005 24 H -0.000061 0.001664 -0.004203 0.000133 0.000006 -0.000000 25 N -0.000413 -0.030312 0.067660 0.003729 0.000020 0.000001 26 H 0.001546 0.001794 -0.004820 -0.000047 -0.000053 0.000002 27 C -0.000025 0.000837 -0.005946 -0.000004 0.000004 -0.000000 28 H -0.000009 0.000619 -0.002335 -0.000004 0.000001 -0.000000 29 H 0.000073 0.000140 -0.002359 0.000042 0.000007 0.000000 30 H -0.000007 -0.000097 0.001621 -0.000001 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032866 -0.017847 0.003373 0.363702 -0.032161 -0.052655 2 O 0.000380 0.024671 -0.000027 -0.005354 -0.000232 -0.005277 3 H -0.000090 -0.001447 0.000113 0.004402 0.000736 -0.000523 4 H 0.000185 -0.005650 0.000005 -0.001975 0.000435 0.000654 5 C 0.392958 0.374282 0.000098 -0.096443 0.006433 -0.001346 6 H -0.015895 -0.014860 -0.000013 0.006878 -0.000317 0.000263 7 H 0.522572 -0.016524 0.000000 0.001294 -0.000193 -0.004120 8 H -0.016524 0.496261 0.000002 -0.003449 -0.000278 -0.000476 9 C 0.000000 0.000002 4.529290 -0.001072 -0.004079 0.000139 10 N 0.001294 -0.003449 -0.001072 6.697788 0.349522 0.283509 11 H -0.000193 -0.000278 -0.004079 0.349522 0.404818 -0.027781 12 C -0.004120 -0.000476 0.000139 0.283509 -0.027781 4.808625 13 H 0.000061 0.000336 -0.000010 -0.018868 -0.011123 0.402181 14 H 0.000385 0.004285 -0.000000 -0.050960 0.002886 0.406534 15 H 0.001591 -0.001978 -0.000007 -0.028283 0.003122 0.407533 16 O 0.001475 0.000299 0.002335 -0.094283 0.001342 0.002669 17 H -0.000145 -0.000138 -0.027147 -0.001779 0.006169 -0.000157 18 C 0.000000 0.000000 0.340553 -0.000117 0.001821 0.000000 19 H -0.000000 -0.000000 -0.037333 0.000006 -0.000072 -0.000000 20 H -0.000000 -0.000000 -0.027923 0.000008 -0.000186 0.000000 21 H -0.000000 -0.000000 -0.024007 0.000004 -0.000029 0.000000 22 O 0.000006 0.000005 0.376391 0.000743 -0.002243 -0.000005 23 O 0.000001 0.000005 0.547058 -0.019486 0.049736 -0.000083 24 H -0.000000 -0.000013 0.000159 -0.000007 -0.000106 0.000020 25 N 0.000002 0.000112 0.000182 0.000269 0.001420 0.000802 26 H 0.000007 -0.000034 -0.002086 0.001301 -0.003485 -0.001014 27 C -0.000000 0.000000 0.000032 -0.000282 0.000269 -0.001083 28 H -0.000000 -0.000000 -0.000004 -0.000013 -0.000043 0.000034 29 H 0.000002 -0.000033 0.000009 0.000088 -0.000239 0.000213 30 H 0.000000 0.000001 0.000021 -0.000031 0.000115 0.000137 13 14 15 16 17 18 1 C 0.004750 -0.000044 -0.009832 0.552639 -0.011698 0.000064 2 O 0.000161 0.017795 0.000047 -0.002126 0.000003 -0.000000 3 H -0.000125 -0.004367 0.000281 -0.000364 0.000068 0.000002 4 H -0.000045 -0.000766 -0.000086 0.006749 0.000067 -0.000002 5 C -0.000185 -0.006022 0.004481 -0.078497 0.002188 0.000001 6 H 0.000017 -0.000119 0.000264 0.009710 0.000057 -0.000000 7 H 0.000061 0.000385 0.001591 0.001475 -0.000145 0.000000 8 H 0.000336 0.004285 -0.001978 0.000299 -0.000138 0.000000 9 C -0.000010 -0.000000 -0.000007 0.002335 -0.027147 0.340553 10 N -0.018868 -0.050960 -0.028283 -0.094283 -0.001779 -0.000117 11 H -0.011123 0.002886 0.003122 0.001342 0.006169 0.001821 12 C 0.402181 0.406534 0.407533 0.002669 -0.000157 0.000000 13 H 0.528031 -0.026086 -0.020626 -0.000241 -0.000009 -0.000004 14 H -0.026086 0.544600 -0.033811 0.000224 -0.000008 -0.000000 15 H -0.020626 -0.033811 0.542933 -0.000112 -0.000005 -0.000000 16 O -0.000241 0.000224 -0.000112 8.025907 0.087235 0.000048 17 H -0.000009 -0.000008 -0.000005 0.087235 0.335369 0.005059 18 C -0.000004 -0.000000 -0.000000 0.000048 0.005059 4.968820 19 H 0.000001 0.000000 0.000000 0.000013 -0.000274 0.396380 20 H -0.000000 0.000000 0.000000 0.000005 -0.000103 0.391773 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000232 0.389757 22 O 0.000005 0.000000 0.000001 -0.035168 0.296347 -0.087214 23 O 0.000128 -0.000075 -0.000054 -0.001284 0.005034 -0.071678 24 H -0.000001 -0.000058 -0.000003 0.000004 0.000012 0.000053 25 N -0.000267 -0.000412 0.000099 -0.000014 0.000051 -0.000029 26 H 0.000413 -0.000330 0.000054 -0.000164 -0.000208 -0.000688 27 C -0.000483 0.000554 0.000039 0.000002 -0.000001 0.000007 28 H 0.000013 0.000180 -0.000015 0.000000 -0.000000 -0.000000 29 H 0.002111 -0.001277 0.000111 0.000000 0.000002 0.000003 30 H -0.000059 0.000093 -0.000002 0.000000 -0.000000 -0.000004 19 20 21 22 23 24 1 C -0.000003 0.000003 -0.000006 0.000961 0.000220 -0.000061 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001664 3 H -0.000001 -0.000000 -0.000001 -0.000009 -0.000010 -0.004203 4 H -0.000000 -0.000000 -0.000000 0.000056 -0.000007 0.000133 5 C 0.000000 0.000000 -0.000000 -0.000134 0.000017 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000006 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000013 9 C -0.037333 -0.027923 -0.024007 0.376391 0.547058 0.000159 10 N 0.000006 0.000008 0.000004 0.000743 -0.019486 -0.000007 11 H -0.000072 -0.000186 -0.000029 -0.002243 0.049736 -0.000106 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000083 0.000020 13 H 0.000001 -0.000000 0.000000 0.000005 0.000128 -0.000001 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000075 -0.000058 15 H 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000003 16 O 0.000013 0.000005 0.000008 -0.035168 -0.001284 0.000004 17 H -0.000274 -0.000103 -0.000232 0.296347 0.005034 0.000012 18 C 0.396380 0.391773 0.389757 -0.087214 -0.071678 0.000053 19 H 0.514780 -0.016703 -0.015314 0.004472 0.008446 -0.000003 20 H -0.016703 0.508267 -0.016761 0.004520 0.001714 -0.000000 21 H -0.015314 -0.016761 0.507778 0.002960 0.000664 0.000002 22 O 0.004472 0.004520 0.002960 7.854119 -0.080183 -0.000020 23 O 0.008446 0.001714 0.000664 -0.080183 7.975655 0.000008 24 H -0.000003 -0.000000 0.000002 -0.000020 0.000008 0.482852 25 N -0.000016 -0.000002 0.000042 -0.000006 -0.009257 0.366404 26 H 0.000274 0.000078 -0.000231 0.000229 0.028167 -0.028370 27 C 0.000000 -0.000000 -0.000001 0.000000 0.000041 -0.039568 28 H -0.000000 -0.000000 0.000000 0.000000 -0.000026 -0.006329 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000117 0.008818 30 H 0.000004 -0.000000 0.000000 0.000000 0.000069 -0.006093 25 26 27 28 29 30 1 C -0.000413 0.001546 -0.000025 -0.000009 0.000073 -0.000007 2 O -0.030312 0.001794 0.000837 0.000619 0.000140 -0.000097 3 H 0.067660 -0.004820 -0.005946 -0.002335 -0.002359 0.001621 4 H 0.003729 -0.000047 -0.000004 -0.000004 0.000042 -0.000001 5 C 0.000020 -0.000053 0.000004 0.000001 0.000007 -0.000000 6 H 0.000001 0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000002 0.000007 -0.000000 -0.000000 0.000002 0.000000 8 H 0.000112 -0.000034 0.000000 -0.000000 -0.000033 0.000001 9 C 0.000182 -0.002086 0.000032 -0.000004 0.000009 0.000021 10 N 0.000269 0.001301 -0.000282 -0.000013 0.000088 -0.000031 11 H 0.001420 -0.003485 0.000269 -0.000043 -0.000239 0.000115 12 C 0.000802 -0.001014 -0.001083 0.000034 0.000213 0.000137 13 H -0.000267 0.000413 -0.000483 0.000013 0.002111 -0.000059 14 H -0.000412 -0.000330 0.000554 0.000180 -0.001277 0.000093 15 H 0.000099 0.000054 0.000039 -0.000015 0.000111 -0.000002 16 O -0.000014 -0.000164 0.000002 0.000000 0.000000 0.000000 17 H 0.000051 -0.000208 -0.000001 -0.000000 0.000002 -0.000000 18 C -0.000029 -0.000688 0.000007 -0.000000 0.000003 -0.000004 19 H -0.000016 0.000274 0.000000 -0.000000 -0.000000 0.000004 20 H -0.000002 0.000078 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000042 -0.000231 -0.000001 0.000000 -0.000000 0.000000 22 O -0.000006 0.000229 0.000000 0.000000 -0.000001 0.000000 23 O -0.009257 0.028167 0.000041 -0.000026 0.000117 0.000069 24 H 0.366404 -0.028370 -0.039568 -0.006329 0.008818 -0.006093 25 N 6.613698 0.353646 0.288393 -0.030199 -0.035389 -0.033759 26 H 0.353646 0.471339 -0.041251 0.008252 -0.006297 -0.007267 27 C 0.288393 -0.041251 4.784587 0.407858 0.407726 0.417380 28 H -0.030199 0.008252 0.407858 0.551727 -0.024195 -0.033114 29 H -0.035389 -0.006297 0.407726 -0.024195 0.563869 -0.034649 30 H -0.033759 -0.007267 0.417380 -0.033114 -0.034649 0.583566 Mulliken charges: 1 1 C 0.329025 2 O -0.545841 3 H 0.283114 4 H 0.245023 5 C -0.380363 6 H 0.149248 7 H 0.148917 8 H 0.162468 9 C 0.323950 10 N -0.387109 11 H 0.253742 12 C -0.218795 13 H 0.139925 14 H 0.146799 15 H 0.134257 16 O -0.478411 17 H 0.304241 18 C -0.334605 19 H 0.145343 20 H 0.155312 21 H 0.155365 22 O -0.335847 23 O -0.434941 24 H 0.224701 25 N -0.556457 26 H 0.229242 27 C -0.219086 28 H 0.127600 29 H 0.121106 30 H 0.112075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329025 2 O -0.017704 5 C 0.080270 9 C 0.323950 10 N -0.133367 12 C 0.202186 16 O -0.478411 18 C 0.121415 22 O -0.031606 23 O -0.434941 25 N -0.102514 27 C 0.141696 APT charges: 1 1 C 1.281398 2 O -0.795320 3 H 0.507050 4 H 0.278361 5 C -0.127465 6 H 0.036095 7 H 0.019350 8 H 0.071285 9 C 1.388000 10 N -0.860341 11 H 0.370475 12 C 0.351148 13 H 0.012519 14 H -0.005329 15 H -0.017245 16 O -1.160956 17 H 0.726337 18 C -0.115894 19 H 0.024860 20 H 0.035978 21 H 0.036653 22 O -1.034052 23 O -1.056880 24 H 0.149068 25 N -0.608039 26 H 0.256929 27 C 0.351249 28 H -0.022900 29 H -0.014492 30 H -0.077841 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.281398 2 O -0.009908 5 C -0.000735 9 C 1.388000 10 N -0.489867 12 C 0.341093 16 O -1.160956 18 C -0.018403 22 O -0.307715 23 O -1.056880 25 N -0.202042 27 C 0.236016 Electronic spatial extent (au): = 3023.1906 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4080 Y= 2.4628 Z= 2.1533 Tot= 3.5615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8600 YY= -73.5457 ZZ= -75.3864 XY= 6.9484 XZ= -8.9167 YZ= -1.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4040 YY= -1.2817 ZZ= -3.1223 XY= 6.9484 XZ= -8.9167 YZ= -1.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.9847 YYY= 33.3211 ZZZ= -4.2157 XYY= -7.8086 XXY= -14.3828 XXZ= 18.6802 XZZ= 6.2499 YZZ= -0.5496 YYZ= 0.0840 XYZ= -13.6063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1909.5053 YYYY= -1324.3499 ZZZZ= -430.5876 XXXY= 26.4195 XXXZ= -39.0142 YYYX= 7.5835 YYYZ= -32.5982 ZZZX= -22.3218 ZZZY= 8.0640 XXYY= -562.6133 XXZZ= -430.9153 YYZZ= -294.6813 XXYZ= -0.5956 YYXZ= 2.4287 ZZXY= 17.4149 N-N= 7.967549706279D+02 E-N=-3.117091636382D+03 KE= 6.477448748365D+02 Exact polarizability: 127.958 0.926 116.253 -7.046 14.735 100.900 Approx polarizability: 110.338 -3.945 108.161 -7.042 15.222 100.192 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046095 0.000019484 0.000038697 2 8 -0.000119842 0.000105933 -0.000404009 3 1 -0.000011011 -0.000001453 0.000008383 4 1 0.000043897 0.000080019 -0.000108653 5 6 0.000066437 0.000035165 -0.000066522 6 1 0.000005379 -0.000000211 0.000012720 7 1 -0.000023276 0.000055325 -0.000010430 8 1 -0.000032482 -0.000178687 0.000154854 9 6 -0.000067437 0.000295121 0.000241176 10 7 0.000140775 0.000084511 0.000045799 11 1 -0.000069509 -0.000064985 0.000000195 12 6 -0.000028137 0.000141547 0.000066961 13 1 -0.000014322 0.000008307 0.000001947 14 1 0.000153795 -0.000174720 0.000251672 15 1 0.000013973 -0.000020966 0.000008020 16 8 -0.000063940 -0.000020859 0.000001507 17 1 0.000105858 0.000089464 0.000026151 18 6 0.000007239 -0.000006078 -0.000026980 19 1 0.000011129 -0.000010347 0.000010587 20 1 0.000000342 -0.000014880 0.000022866 21 1 0.000007428 -0.000008228 0.000017929 22 8 -0.000122135 -0.000137253 -0.000078958 23 8 -0.000055952 -0.000322512 -0.000067480 24 1 -0.000038761 0.000159332 0.000083892 25 7 -0.000040461 -0.000123025 -0.000067360 26 1 -0.000027090 0.000132620 -0.000007327 27 6 0.000103959 0.000016841 -0.000207036 28 1 -0.000003280 -0.000018478 -0.000012208 29 1 0.000009243 -0.000094446 0.000037111 30 1 0.000002085 -0.000026541 0.000026499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404009 RMS 0.000101878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003247164 RMS 0.000699791 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00023 0.00096 0.00133 0.00163 Eigenvalues --- 0.00244 0.00298 0.00456 0.00485 0.00554 Eigenvalues --- 0.00774 0.00822 0.01531 0.01628 0.01776 Eigenvalues --- 0.02113 0.02316 0.02489 0.02650 0.03015 Eigenvalues --- 0.03107 0.03729 0.03991 0.04776 0.04942 Eigenvalues --- 0.04954 0.05400 0.05422 0.05572 0.05670 Eigenvalues --- 0.06087 0.06206 0.07349 0.09263 0.10367 Eigenvalues --- 0.11425 0.12381 0.12451 0.12984 0.13009 Eigenvalues --- 0.13290 0.13378 0.13776 0.13981 0.14060 Eigenvalues --- 0.14897 0.17536 0.17573 0.17716 0.18043 Eigenvalues --- 0.20161 0.22150 0.22859 0.24622 0.27125 Eigenvalues --- 0.27955 0.32464 0.33342 0.33543 0.33977 Eigenvalues --- 0.34161 0.34217 0.34352 0.34404 0.34611 Eigenvalues --- 0.34844 0.34862 0.35490 0.35552 0.37242 Eigenvalues --- 0.38199 0.39052 0.42646 0.43450 0.45194 Eigenvalues --- 0.45702 0.47217 0.50193 0.52587 0.55673 Eigenvalues --- 0.77812 0.83072 1.30924 2.30777 RFO step: Lambda=-1.72693722D-06 EMin= 1.80573956D-04 Quintic linear search produced a step of -0.79622. Iteration 1 RMS(Cart)= 0.11392049 RMS(Int)= 0.00359707 Iteration 2 RMS(Cart)= 0.01099780 RMS(Int)= 0.00011976 Iteration 3 RMS(Cart)= 0.00003305 RMS(Int)= 0.00011888 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84152 0.00000 0.00036 -0.00002 0.00034 2.84186 R2 2.52923 0.00026 0.00006 -0.00009 -0.00003 2.52920 R3 2.34577 0.00000 -0.00037 -0.00001 -0.00037 2.34540 R4 1.85692 0.00015 0.00054 -0.00001 0.00053 1.85745 R5 1.81174 0.00000 -0.00024 0.00003 -0.00021 1.81153 R6 3.49138 0.00014 -0.00743 -0.00005 -0.00748 3.48390 R7 2.05535 -0.00001 0.00000 -0.00000 0.00000 2.05535 R8 2.06393 -0.00002 0.00038 0.00001 0.00039 2.06431 R9 2.06500 -0.00017 -0.00079 -0.00004 -0.00083 2.06416 R10 2.83840 0.00001 -0.00015 -0.00000 -0.00015 2.83825 R11 2.47289 -0.00012 0.00047 -0.00001 0.00046 2.47335 R12 2.31125 -0.00031 -0.00009 0.00001 -0.00008 2.31117 R13 1.92464 -0.00009 -0.00057 -0.00003 -0.00060 1.92403 R14 2.74051 0.00003 -0.00009 -0.00007 -0.00016 2.74035 R15 2.05893 -0.00000 -0.00003 -0.00006 -0.00009 2.05884 R16 2.06834 -0.00034 -0.00078 -0.00012 -0.00090 2.06744 R17 2.06289 0.00001 0.00006 0.00018 0.00024 2.06313 R18 2.99882 -0.00018 -0.00053 -0.00028 -0.00081 2.99801 R19 1.90570 -0.00025 -0.00008 0.00005 -0.00002 1.90568 R20 2.05506 -0.00000 -0.00007 0.00001 -0.00005 2.05501 R21 2.06190 0.00002 0.00033 -0.00012 0.00021 2.06211 R22 2.06420 -0.00002 -0.00032 0.00010 -0.00022 2.06398 R23 3.91727 0.00049 0.01191 0.00173 0.01364 3.93091 R24 1.91612 0.00000 -0.00017 -0.00005 -0.00022 1.91590 R25 1.92130 0.00036 -0.00019 -0.00002 -0.00021 1.92109 R26 2.76634 -0.00021 0.00009 -0.00006 0.00003 2.76637 R27 2.06371 -0.00000 -0.00000 -0.00001 -0.00001 2.06370 R28 2.06293 0.00007 0.00007 0.00005 0.00012 2.06305 R29 2.07312 -0.00000 -0.00017 0.00002 -0.00015 2.07297 A1 2.05994 0.00029 -0.00091 -0.00026 -0.00117 2.05877 A2 2.10161 0.00024 0.00025 0.00014 0.00039 2.10200 A3 2.12163 -0.00054 0.00063 0.00012 0.00076 2.12239 A4 1.81035 -0.00007 -0.00175 -0.00058 -0.00234 1.80802 A5 1.89712 -0.00002 -0.00042 0.00009 -0.00033 1.89680 A6 1.94495 -0.00003 -0.00331 -0.00009 -0.00340 1.94156 A7 1.89431 0.00019 0.00517 0.00028 0.00545 1.89976 A8 1.91475 0.00001 -0.00137 0.00007 -0.00130 1.91344 A9 1.91507 -0.00003 0.00109 -0.00006 0.00103 1.91610 A10 1.89745 -0.00013 -0.00105 -0.00029 -0.00134 1.89611 A11 1.97623 0.00051 0.00019 0.00009 0.00030 1.97653 A12 2.14360 0.00059 0.00062 -0.00009 0.00055 2.14415 A13 2.16333 -0.00110 -0.00080 -0.00001 -0.00084 2.16249 A14 2.00238 -0.00026 0.00245 0.00047 0.00291 2.00529 A15 2.17239 0.00046 0.00221 -0.00015 0.00205 2.17445 A16 2.05678 -0.00013 0.00305 0.00080 0.00385 2.06064 A17 1.89014 0.00002 0.00054 -0.00015 0.00039 1.89052 A18 1.93594 0.00005 0.00070 0.00034 0.00104 1.93698 A19 1.94290 -0.00005 -0.00044 0.00033 -0.00011 1.94279 A20 1.90638 -0.00002 0.00015 -0.00040 -0.00024 1.90614 A21 1.88181 -0.00000 -0.00027 -0.00001 -0.00028 1.88153 A22 1.90553 0.00001 -0.00069 -0.00013 -0.00082 1.90471 A23 2.20833 -0.00143 -0.00363 -0.00071 -0.00435 2.20399 A24 1.92208 0.00001 -0.00009 -0.00005 -0.00014 1.92194 A25 1.91654 -0.00003 -0.00193 0.00066 -0.00126 1.91528 A26 1.90435 0.00002 0.00174 -0.00062 0.00113 1.90547 A27 1.92644 -0.00001 -0.00103 0.00053 -0.00050 1.92594 A28 1.91768 -0.00000 0.00145 -0.00067 0.00077 1.91845 A29 1.87609 0.00000 -0.00012 0.00014 0.00002 1.87611 A30 1.95073 -0.00187 -0.00244 -0.00007 -0.00255 1.94818 A31 2.18661 -0.00259 -0.02211 -0.00314 -0.02526 2.16135 A32 1.83209 -0.00054 0.01971 0.00488 0.02498 1.85707 A33 1.91505 0.00080 -0.00130 0.00140 0.00024 1.91528 A34 2.00998 0.00003 -0.00960 -0.00575 -0.01551 1.99447 A35 1.85580 0.00003 0.00380 0.00032 0.00420 1.86000 A36 1.91667 0.00032 -0.00082 0.00007 -0.00105 1.91562 A37 1.92607 -0.00062 -0.00969 -0.00026 -0.01012 1.91595 A38 1.91167 0.00000 0.00083 0.00005 0.00089 1.91256 A39 1.90802 -0.00012 -0.00118 -0.00019 -0.00137 1.90665 A40 1.98941 0.00002 -0.00056 0.00013 -0.00043 1.98898 A41 1.87564 0.00005 0.00060 -0.00005 0.00055 1.87619 A42 1.88983 0.00002 0.00115 0.00004 0.00119 1.89102 A43 1.88584 0.00002 -0.00078 0.00001 -0.00078 1.88507 A44 3.16042 0.00083 -0.00552 -0.00003 -0.00557 3.15485 A45 3.20526 0.00100 0.01129 0.00166 0.01295 3.21820 A46 2.94830 0.00236 0.05966 -0.00021 0.05967 3.00797 A47 3.09689 -0.00050 -0.00003 0.00079 0.00073 3.09762 A48 3.25388 -0.00325 -0.01646 -0.00151 -0.01800 3.23588 A49 3.22073 0.00050 -0.17854 0.00045 -0.17833 3.04240 D1 -3.04390 0.00019 -0.02202 0.00074 -0.02128 -3.06518 D2 -0.93170 0.00017 -0.02608 0.00083 -0.02525 -0.95695 D3 1.15721 0.00012 -0.02609 0.00060 -0.02549 1.13173 D4 0.09520 -0.00015 -0.02683 0.00048 -0.02635 0.06885 D5 2.20740 -0.00017 -0.03089 0.00057 -0.03032 2.17708 D6 -1.98687 -0.00022 -0.03089 0.00033 -0.03056 -2.01743 D7 -3.02001 -0.00010 -0.01053 -0.00133 -0.01185 -3.03186 D8 -0.22687 0.00007 0.01659 0.00249 0.01908 -0.20779 D9 0.12410 0.00024 -0.00566 -0.00106 -0.00672 0.11739 D10 2.91724 0.00041 0.02146 0.00276 0.02421 2.94145 D11 3.11151 -0.00003 0.07502 0.00520 0.08022 -3.09146 D12 -0.03266 -0.00038 0.07004 0.00492 0.07496 0.04229 D13 1.23212 -0.00006 0.01007 -0.00463 0.00569 1.23781 D14 -0.74871 -0.00004 -0.00346 -0.00823 -0.01187 -0.76058 D15 -2.94515 -0.00015 0.01909 -0.00443 0.01460 -2.93055 D16 -3.04745 -0.00011 -0.02351 0.01106 -0.01245 -3.05990 D17 -0.92255 -0.00013 -0.02610 0.01213 -0.01398 -0.93653 D18 1.12954 -0.00013 -0.02634 0.01231 -0.01403 1.11551 D19 0.10156 0.00014 -0.02531 0.01184 -0.01346 0.08810 D20 2.22646 0.00011 -0.02790 0.01291 -0.01500 2.21146 D21 -2.00463 0.00012 -0.02814 0.01309 -0.01504 -2.01968 D22 -3.10105 -0.00225 -0.01262 -0.00001 -0.01264 -3.11370 D23 0.03303 -0.00249 -0.01079 -0.00081 -0.01161 0.02142 D24 1.66275 -0.00157 0.10983 0.00402 0.11383 1.77658 D25 -1.47062 -0.00131 0.10783 0.00488 0.11270 -1.35792 D26 3.07220 -0.00009 -0.01521 0.01054 -0.00467 3.06753 D27 -1.11919 -0.00008 -0.01426 0.01016 -0.00410 -1.12329 D28 1.00638 -0.00007 -0.01496 0.01046 -0.00450 1.00187 D29 -0.42777 0.00007 0.01257 0.01440 0.02697 -0.40079 D30 1.66403 0.00008 0.01352 0.01402 0.02754 1.69157 D31 -2.49359 0.00009 0.01282 0.01432 0.02714 -2.46645 D32 -0.18871 -0.00230 -0.09832 -0.00448 -0.10280 -0.29152 D33 1.33389 -0.00083 0.03998 0.00510 0.04447 1.37837 D34 -0.59140 -0.00117 -0.04947 -0.00096 -0.04960 -0.64100 D35 -2.75406 -0.00030 -0.00663 -0.00128 -0.00819 -2.76225 D36 -0.95760 0.00036 -0.01492 -0.00331 -0.01826 -0.97586 D37 1.09327 0.00036 -0.01440 -0.00345 -0.01788 1.07539 D38 -3.07767 0.00032 -0.01664 -0.00349 -0.02016 -3.09783 D39 1.10552 -0.00009 0.00346 -0.00078 0.00279 1.10831 D40 -3.12679 -0.00009 0.00398 -0.00092 0.00317 -3.12362 D41 -1.01455 -0.00013 0.00174 -0.00096 0.00089 -1.01366 D42 -3.13735 -0.00023 0.00190 -0.00050 0.00132 -3.13602 D43 -1.08648 -0.00023 0.00242 -0.00064 0.00170 -1.08477 D44 1.02577 -0.00027 0.00018 -0.00068 -0.00058 1.02519 Item Value Threshold Converged? Maximum Force 0.003247 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.437033 0.001800 NO RMS Displacement 0.113268 0.001200 NO Predicted change in Energy=-7.038039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194735 -1.534738 0.103951 2 8 0 -2.298722 0.733682 -1.650568 3 1 0 -1.569013 1.287985 -1.295031 4 1 0 -1.841706 0.025269 -2.106903 5 6 0 -2.604312 -2.039308 -0.037695 6 1 0 -2.613236 -2.848570 -0.764324 7 1 0 -2.993703 -2.399267 0.917354 8 1 0 -3.238409 -1.221489 -0.387305 9 6 0 2.589259 -0.370976 0.075615 10 7 0 -0.955203 -0.591682 1.022958 11 1 0 -0.010337 -0.212549 1.011818 12 6 0 -1.982261 0.156261 1.721962 13 1 0 -1.498213 0.795622 2.459461 14 1 0 -2.555423 0.777690 1.027530 15 1 0 -2.665116 -0.509128 2.253851 16 8 0 -0.288363 -1.992583 -0.609687 17 1 0 1.249493 -1.610152 -0.534493 18 6 0 4.064297 -0.092766 0.023884 19 1 0 4.303237 0.773637 0.636116 20 1 0 4.616666 -0.967196 0.371776 21 1 0 4.358640 0.090839 -1.011770 22 8 0 2.246426 -1.460894 -0.562826 23 8 0 1.796316 0.359045 0.653611 24 1 0 0.233108 2.765454 -1.522632 25 7 0 -0.163528 2.322830 -0.701256 26 1 0 0.562775 1.725993 -0.314297 27 6 0 -0.539594 3.343808 0.278126 28 1 0 -1.323747 3.979472 -0.138570 29 1 0 -0.948461 2.857488 1.165915 30 1 0 0.292272 3.984689 0.595314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.072923 0.000000 3 H 3.172538 0.982921 0.000000 4 H 2.782098 0.958621 1.525762 0.000000 5 C 1.503849 3.222456 3.704541 3.020872 0.000000 6 H 2.119482 3.703631 4.299203 3.264464 1.087646 7 H 2.155300 4.110060 4.529925 4.043711 1.092388 8 H 2.125103 2.510287 3.147747 2.542086 1.092307 9 C 3.959010 5.300221 4.682099 4.955184 5.456130 10 N 1.338396 3.272519 3.046799 3.310973 2.437246 11 H 1.993792 3.635982 3.162693 3.624485 3.341741 12 C 2.469338 3.436208 3.248665 3.833682 2.881642 13 H 3.327327 4.187720 3.787301 4.643610 3.936506 14 H 2.837568 2.690732 2.574431 3.301544 3.012071 15 H 2.799279 4.113796 4.126212 4.469872 2.756144 16 O 1.241134 3.543657 3.587741 2.954024 2.385996 17 H 2.527361 4.396478 4.113587 3.834395 3.909322 18 C 5.453725 6.631352 5.948125 6.279734 6.947170 19 H 5.986609 6.986873 6.202999 6.770859 7.488719 20 H 5.845188 7.403071 6.791665 6.988520 7.311608 21 H 5.892988 6.718764 6.053963 6.296659 7.346363 22 O 3.505943 5.163112 4.759205 4.615808 4.913246 23 O 3.582586 4.713696 3.998196 4.578979 5.059202 24 H 4.814162 3.248788 2.341442 3.486379 5.774230 25 N 4.073398 2.825887 1.843599 3.173470 5.042419 26 H 3.727753 3.310358 2.387093 3.447815 4.927925 27 C 4.925419 3.691497 2.785845 4.289121 5.774144 28 H 5.521047 3.711046 2.939670 4.447284 6.154327 29 H 4.525491 3.777081 2.984071 4.419354 5.307461 30 H 5.737308 4.725070 3.782856 5.247175 6.714123 6 7 8 9 10 6 H 0.000000 7 H 1.781759 0.000000 8 H 1.783361 1.774592 0.000000 9 C 5.823223 5.999329 5.907570 0.000000 10 N 3.322198 2.726536 2.756544 3.675510 0.000000 11 H 4.108330 3.700153 3.660049 2.767575 1.018154 12 C 3.950792 2.863762 2.815157 4.887456 1.450129 13 H 4.991614 3.849923 3.898859 4.873510 2.069544 14 H 4.045225 3.208938 2.542626 5.356615 2.106159 15 H 3.819039 2.338123 2.794966 5.689662 2.108486 16 O 2.482269 3.133067 3.057256 3.373420 2.252273 17 H 4.062903 4.553600 4.507105 1.924256 2.885069 18 C 7.266717 7.478876 7.400852 1.501937 5.142222 19 H 7.932164 7.961893 7.867932 2.135889 5.446552 20 H 7.556572 7.763130 7.895763 2.133909 5.622346 21 H 7.570232 7.998693 7.734812 2.127531 5.730871 22 O 5.057921 5.525434 5.492863 1.308840 3.677046 23 O 5.634136 5.533726 5.378666 1.223016 2.934476 24 H 6.339871 6.560501 5.407042 4.235922 4.377495 25 N 5.722624 5.738291 4.702728 3.929116 3.477649 26 H 5.587146 5.584198 4.810612 2.942099 3.076382 27 C 6.613036 6.278071 5.344936 4.861106 4.026858 28 H 6.976855 6.677727 5.547774 5.855244 4.730794 29 H 6.249512 5.646085 4.928936 4.911944 3.452138 30 H 7.548777 7.187228 6.366753 4.951571 4.762588 11 12 13 14 15 11 H 0.000000 12 C 2.128100 0.000000 13 H 2.307782 1.089491 0.000000 14 H 2.730986 1.094041 1.780012 0.000000 15 H 2.945922 1.091760 1.762473 1.780954 0.000000 16 O 2.423861 3.594914 4.319433 3.936299 4.006176 17 H 2.435476 4.319264 4.722436 4.755954 4.930647 18 C 4.194401 6.285408 6.137002 6.751718 7.101486 19 H 4.440792 6.408408 6.081274 6.869821 7.267770 20 H 4.731628 6.828689 6.697590 7.410365 7.535010 21 H 4.824408 6.905404 6.844625 7.241186 7.769002 22 O 3.021729 5.071217 5.314923 5.531568 5.741321 23 O 1.928477 3.931938 3.782276 4.387791 4.818595 24 H 3.918061 4.716263 4.768099 4.269711 5.777924 25 N 3.063697 3.724754 3.755513 3.331264 4.796935 26 H 2.417641 3.617682 3.578687 3.524619 4.691528 27 C 3.669618 3.785024 3.488614 3.348154 4.823531 28 H 4.541088 4.302576 4.113040 3.623289 5.260274 29 H 3.213869 2.945261 2.495352 2.631927 3.932508 30 H 4.228695 4.593441 4.105001 4.310571 5.629502 16 17 18 19 20 16 O 0.000000 17 H 1.586477 0.000000 18 C 4.791281 3.246131 0.000000 19 H 5.503344 4.046990 1.087463 0.000000 20 H 5.106271 3.545782 1.091223 1.788468 0.000000 21 H 5.108518 3.576026 1.092212 1.784605 1.760743 22 O 2.590376 1.008443 2.349608 3.265128 2.595237 23 O 3.387029 2.363968 2.396754 2.541033 3.129333 24 H 4.872814 4.599498 5.023857 5.019310 6.061109 25 N 4.318189 4.182438 4.922950 4.913303 5.901349 26 H 3.826160 3.413200 3.960165 3.975087 4.915078 27 C 5.415570 5.329437 5.750695 5.494265 6.721648 28 H 6.079425 6.166216 6.755778 6.522305 7.747160 29 H 5.206888 5.261388 5.927561 5.674808 6.799228 30 H 6.125108 5.787485 5.583936 5.138127 6.578109 21 22 23 24 25 21 H 0.000000 22 O 2.659111 0.000000 23 O 3.067725 2.234837 0.000000 24 H 4.943133 4.778775 3.601451 0.000000 25 N 5.052545 4.488163 3.087572 1.013851 0.000000 26 H 4.191514 3.612852 2.080148 1.627646 1.016596 27 C 6.019829 5.617319 3.808710 2.043108 1.463902 28 H 6.940711 6.521020 4.844567 2.411071 2.099330 29 H 6.368829 5.643073 3.746795 2.938173 2.094829 30 H 5.854924 5.900371 3.925664 2.444531 2.156531 26 27 28 29 30 26 H 0.000000 27 C 2.045362 0.000000 28 H 2.944149 1.092062 0.000000 29 H 2.398988 1.091719 1.761070 0.000000 30 H 2.449953 1.096968 1.774861 1.770759 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199021 -1.525870 0.099047 2 8 0 -2.287338 0.736483 -1.673009 3 1 0 -1.559564 1.291396 -1.314467 4 1 0 -1.827871 0.025607 -2.123009 5 6 0 -2.608146 -2.029333 -0.050798 6 1 0 -2.612754 -2.841631 -0.774071 7 1 0 -3.004958 -2.384804 0.902876 8 1 0 -3.238657 -1.212227 -0.408469 9 6 0 2.586515 -0.366799 0.093534 10 7 0 -0.965053 -0.579248 1.015819 11 1 0 -0.019663 -0.201305 1.010007 12 6 0 -1.996273 0.172863 1.704140 13 1 0 -1.516844 0.814736 2.442476 14 1 0 -2.563571 0.792058 1.002930 15 1 0 -2.683823 -0.489461 2.233803 16 8 0 -0.288019 -1.987804 -0.606010 17 1 0 1.249718 -1.606913 -0.521163 18 6 0 4.062234 -0.090587 0.051437 19 1 0 4.297759 0.778095 0.661763 20 1 0 4.610962 -0.964211 0.407029 21 1 0 4.364373 0.088309 -0.982796 22 8 0 2.247015 -1.458977 -0.542822 23 8 0 1.790266 0.366601 0.662641 24 1 0 0.245997 2.765722 -1.535063 25 7 0 -0.157184 2.327033 -0.714764 26 1 0 0.565531 1.730953 -0.319998 27 6 0 -0.539143 3.352571 0.257546 28 1 0 -1.319440 3.987422 -0.167542 29 1 0 -0.955095 2.870481 1.144351 30 1 0 0.291172 3.993778 0.578126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8112259 0.5503648 0.4050522 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.3151252102 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.2954508059 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.75D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000879 0.002314 0.001011 Ang= 0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.008448 -0.011320 -0.007553 Ang= -1.84 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2244 2241. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2238 1703. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941668059 A.U. after 14 cycles NFock= 14 Conv=0.44D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.67D+01 1.84D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.76D+00 3.26D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.60D-02 3.20D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.29D-04 2.93D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.04D-06 1.93D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.62D-08 1.18D-05. 79 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.84D-11 1.18D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.42D-13 8.45D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.45D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 637 with 93 vectors. Isotropic polarizability for W= 0.000000 115.01 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27215 -19.23641 -19.22047 -19.20149 -14.45152 Alpha occ. eigenvalues -- -14.41784 -10.42428 -10.39520 -10.31540 -10.30124 Alpha occ. eigenvalues -- -10.29017 -10.28041 -1.21065 -1.14986 -1.11671 Alpha occ. eigenvalues -- -1.07405 -1.02839 -0.98601 -0.85664 -0.84245 Alpha occ. eigenvalues -- -0.80491 -0.76246 -0.70774 -0.67325 -0.61277 Alpha occ. eigenvalues -- -0.58733 -0.58576 -0.58214 -0.57280 -0.56780 Alpha occ. eigenvalues -- -0.56272 -0.55982 -0.53226 -0.50635 -0.50321 Alpha occ. eigenvalues -- -0.49793 -0.49512 -0.48423 -0.48101 -0.47704 Alpha occ. eigenvalues -- -0.46314 -0.46129 -0.45447 -0.44174 -0.40515 Alpha occ. eigenvalues -- -0.37407 -0.36665 -0.35365 -0.34227 -0.33676 Alpha virt. eigenvalues -- 0.07782 0.09270 0.11005 0.13205 0.13868 Alpha virt. eigenvalues -- 0.14556 0.16609 0.17503 0.18014 0.18966 Alpha virt. eigenvalues -- 0.19722 0.19915 0.20379 0.21652 0.22511 Alpha virt. eigenvalues -- 0.23280 0.24181 0.25061 0.26544 0.27077 Alpha virt. eigenvalues -- 0.28459 0.28966 0.31277 0.33128 0.34847 Alpha virt. eigenvalues -- 0.36266 0.37293 0.38545 0.39197 0.39450 Alpha virt. eigenvalues -- 0.40607 0.41771 0.42150 0.42618 0.43422 Alpha virt. eigenvalues -- 0.45941 0.48247 0.48505 0.49155 0.50061 Alpha virt. eigenvalues -- 0.51424 0.51889 0.53869 0.54932 0.56168 Alpha virt. eigenvalues -- 0.57157 0.57233 0.58615 0.60627 0.62426 Alpha virt. eigenvalues -- 0.63920 0.64452 0.65247 0.65640 0.66136 Alpha virt. eigenvalues -- 0.66702 0.66920 0.67704 0.68567 0.69359 Alpha virt. eigenvalues -- 0.69827 0.70874 0.71999 0.73454 0.75059 Alpha virt. eigenvalues -- 0.76742 0.77939 0.81786 0.83074 0.85058 Alpha virt. eigenvalues -- 0.85711 0.86614 0.88191 0.89889 0.91585 Alpha virt. eigenvalues -- 0.93242 0.95601 0.95769 0.98372 0.99982 Alpha virt. eigenvalues -- 1.03113 1.04476 1.07101 1.09818 1.10401 Alpha virt. eigenvalues -- 1.11651 1.14051 1.14477 1.15704 1.18048 Alpha virt. eigenvalues -- 1.20431 1.21611 1.23928 1.25914 1.28567 Alpha virt. eigenvalues -- 1.29800 1.33880 1.34284 1.36666 1.39083 Alpha virt. eigenvalues -- 1.40093 1.42118 1.43971 1.47835 1.48720 Alpha virt. eigenvalues -- 1.49448 1.50192 1.51230 1.52108 1.52504 Alpha virt. eigenvalues -- 1.53498 1.54727 1.55361 1.55941 1.56587 Alpha virt. eigenvalues -- 1.57203 1.57618 1.58273 1.59452 1.60409 Alpha virt. eigenvalues -- 1.61264 1.61611 1.63141 1.63330 1.64162 Alpha virt. eigenvalues -- 1.66468 1.68749 1.70277 1.71536 1.72941 Alpha virt. eigenvalues -- 1.75654 1.78921 1.79568 1.81534 1.82040 Alpha virt. eigenvalues -- 1.82990 1.84383 1.85438 1.86444 1.87885 Alpha virt. eigenvalues -- 1.90169 1.90769 1.91492 1.93165 1.94610 Alpha virt. eigenvalues -- 1.96494 1.97015 2.01898 2.06676 2.09380 Alpha virt. eigenvalues -- 2.10206 2.12336 2.13224 2.14318 2.16554 Alpha virt. eigenvalues -- 2.17090 2.18830 2.23565 2.24694 2.27381 Alpha virt. eigenvalues -- 2.29190 2.30046 2.35824 2.36323 2.38790 Alpha virt. eigenvalues -- 2.40784 2.42022 2.43136 2.44751 2.45002 Alpha virt. eigenvalues -- 2.46883 2.48935 2.49147 2.51543 2.52215 Alpha virt. eigenvalues -- 2.52510 2.53907 2.55154 2.56292 2.57771 Alpha virt. eigenvalues -- 2.58782 2.59798 2.60938 2.61303 2.62564 Alpha virt. eigenvalues -- 2.63590 2.64121 2.65222 2.65859 2.67357 Alpha virt. eigenvalues -- 2.69168 2.72659 2.72999 2.73644 2.74727 Alpha virt. eigenvalues -- 2.79381 2.84307 2.85105 2.87941 2.89391 Alpha virt. eigenvalues -- 2.92407 2.93931 2.94875 2.95531 2.97888 Alpha virt. eigenvalues -- 2.99994 3.02007 3.06137 3.09738 3.12056 Alpha virt. eigenvalues -- 3.13586 3.15041 3.19805 3.21202 3.25808 Alpha virt. eigenvalues -- 3.27652 3.29154 3.30937 3.31129 3.36698 Alpha virt. eigenvalues -- 3.37540 3.40235 3.43427 3.44977 3.51092 Alpha virt. eigenvalues -- 3.55761 3.59946 3.70252 3.73884 3.76527 Alpha virt. eigenvalues -- 3.83519 3.85692 3.87032 3.87670 3.88531 Alpha virt. eigenvalues -- 3.89841 3.90844 3.94633 3.96188 3.98798 Alpha virt. eigenvalues -- 3.99519 4.06393 4.10278 4.23103 4.24459 Alpha virt. eigenvalues -- 4.26363 4.82677 4.91893 4.92844 4.94215 Alpha virt. eigenvalues -- 5.01948 5.07579 5.08501 5.12259 5.20495 Alpha virt. eigenvalues -- 5.24426 5.37605 5.44107 5.71329 5.78204 Alpha virt. eigenvalues -- 5.85379 5.96800 23.88709 23.93153 24.01613 Alpha virt. eigenvalues -- 24.02836 24.04714 24.06944 35.70656 35.73292 Alpha virt. eigenvalues -- 50.00268 50.05477 50.11224 50.12836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582095 0.021959 -0.002127 0.000799 0.320324 -0.026321 2 O 0.021959 7.895196 0.318216 0.319468 -0.013043 -0.000151 3 H -0.002127 0.318216 0.388270 -0.037392 0.000850 0.000005 4 H 0.000799 0.319468 -0.037392 0.468542 0.000698 0.000361 5 C 0.320324 -0.013043 0.000850 0.000698 5.089331 0.388328 6 H -0.026321 -0.000151 0.000005 0.000361 0.388328 0.502669 7 H -0.032392 0.000399 -0.000088 0.000164 0.392379 -0.015692 8 H -0.018714 0.025398 -0.001496 -0.005709 0.374533 -0.015163 9 C 0.003455 -0.000015 0.000056 -0.000011 0.000101 -0.000013 10 N 0.361645 -0.005131 0.003738 -0.001485 -0.096425 0.006912 11 H -0.032043 -0.000371 0.000632 0.000294 0.006285 -0.000306 12 C -0.051840 -0.004340 -0.000398 0.000563 -0.001216 0.000260 13 H 0.004725 0.000145 -0.000110 -0.000030 -0.000203 0.000016 14 H -0.000298 0.016493 -0.003480 -0.000795 -0.005765 -0.000101 15 H -0.009644 0.000045 0.000209 -0.000069 0.004221 0.000248 16 O 0.554765 -0.001794 -0.000265 0.005248 -0.078797 0.009755 17 H -0.011950 -0.000036 0.000070 0.000028 0.002199 0.000061 18 C 0.000072 -0.000000 0.000001 -0.000001 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.000997 0.000001 -0.000004 0.000016 -0.000133 0.000015 23 O 0.000476 -0.000001 -0.000061 -0.000004 0.000021 0.000005 24 H -0.000079 0.001623 -0.004078 0.000088 0.000006 -0.000000 25 N -0.000199 -0.030534 0.067387 0.003733 0.000024 0.000000 26 H 0.001928 0.001737 -0.004601 0.000093 -0.000043 0.000002 27 C -0.000060 0.000925 -0.006331 -0.000024 0.000003 -0.000000 28 H -0.000013 0.000619 -0.002351 -0.000006 0.000001 -0.000000 29 H 0.000105 0.000169 -0.002514 0.000037 0.000004 0.000000 30 H -0.000007 -0.000098 0.001661 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032392 -0.018714 0.003455 0.361645 -0.032043 -0.051840 2 O 0.000399 0.025398 -0.000015 -0.005131 -0.000371 -0.004340 3 H -0.000088 -0.001496 0.000056 0.003738 0.000632 -0.000398 4 H 0.000164 -0.005709 -0.000011 -0.001485 0.000294 0.000563 5 C 0.392379 0.374533 0.000101 -0.096425 0.006285 -0.001216 6 H -0.015692 -0.015163 -0.000013 0.006912 -0.000306 0.000260 7 H 0.522049 -0.016454 0.000000 0.001026 -0.000213 -0.003891 8 H -0.016454 0.497154 0.000002 -0.003495 -0.000253 -0.000684 9 C 0.000000 0.000002 4.529146 -0.001013 -0.004438 0.000137 10 N 0.001026 -0.003495 -0.001013 6.703656 0.350920 0.281976 11 H -0.000213 -0.000253 -0.004438 0.350920 0.402276 -0.027909 12 C -0.003891 -0.000684 0.000137 0.281976 -0.027909 4.807410 13 H 0.000060 0.000343 -0.000007 -0.018887 -0.010967 0.402454 14 H 0.000309 0.004281 0.000005 -0.050087 0.002759 0.407542 15 H 0.001701 -0.001995 -0.000009 -0.028688 0.003125 0.407791 16 O 0.001339 0.000469 0.002316 -0.094143 0.000919 0.002670 17 H -0.000154 -0.000123 -0.027313 -0.001676 0.005923 -0.000159 18 C 0.000000 0.000000 0.338694 -0.000122 0.001727 0.000001 19 H -0.000000 -0.000000 -0.037061 0.000007 -0.000056 -0.000000 20 H -0.000000 -0.000000 -0.027683 0.000009 -0.000196 0.000000 21 H -0.000000 -0.000000 -0.024005 0.000004 -0.000020 0.000000 22 O 0.000007 0.000005 0.376961 0.000751 -0.002009 -0.000005 23 O 0.000001 0.000005 0.548464 -0.019514 0.049055 -0.000060 24 H -0.000000 -0.000013 0.000123 0.000025 -0.000097 0.000020 25 N 0.000001 0.000137 0.000070 0.000485 0.001021 0.000395 26 H 0.000009 -0.000045 -0.001161 0.000330 -0.002804 -0.000737 27 C -0.000001 0.000002 0.000052 -0.000348 0.000261 -0.000939 28 H -0.000000 -0.000001 -0.000004 -0.000006 -0.000046 0.000022 29 H 0.000003 -0.000038 0.000013 0.000287 -0.000348 0.000296 30 H -0.000000 0.000002 0.000019 -0.000026 0.000132 0.000106 13 14 15 16 17 18 1 C 0.004725 -0.000298 -0.009644 0.554765 -0.011950 0.000072 2 O 0.000145 0.016493 0.000045 -0.001794 -0.000036 -0.000000 3 H -0.000110 -0.003480 0.000209 -0.000265 0.000070 0.000001 4 H -0.000030 -0.000795 -0.000069 0.005248 0.000028 -0.000001 5 C -0.000203 -0.005765 0.004221 -0.078797 0.002199 0.000001 6 H 0.000016 -0.000101 0.000248 0.009755 0.000061 -0.000000 7 H 0.000060 0.000309 0.001701 0.001339 -0.000154 0.000000 8 H 0.000343 0.004281 -0.001995 0.000469 -0.000123 0.000000 9 C -0.000007 0.000005 -0.000009 0.002316 -0.027313 0.338694 10 N -0.018887 -0.050087 -0.028688 -0.094143 -0.001676 -0.000122 11 H -0.010967 0.002759 0.003125 0.000919 0.005923 0.001727 12 C 0.402454 0.407542 0.407791 0.002670 -0.000159 0.000001 13 H 0.526419 -0.025342 -0.020943 -0.000234 -0.000008 -0.000004 14 H -0.025342 0.540712 -0.033561 0.000192 -0.000007 -0.000000 15 H -0.020943 -0.033561 0.542747 -0.000098 -0.000006 -0.000000 16 O -0.000234 0.000192 -0.000098 8.024851 0.087542 0.000051 17 H -0.000008 -0.000007 -0.000006 0.087542 0.335561 0.005151 18 C -0.000004 -0.000000 -0.000000 0.000051 0.005151 4.971015 19 H 0.000001 0.000000 0.000000 0.000013 -0.000280 0.395718 20 H -0.000000 0.000000 0.000000 0.000006 -0.000115 0.391547 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000234 0.389714 22 O 0.000005 0.000000 0.000001 -0.035159 0.296274 -0.087601 23 O 0.000143 -0.000072 -0.000054 -0.001335 0.005320 -0.071685 24 H 0.000002 -0.000067 -0.000001 -0.000003 0.000006 0.000029 25 N -0.000206 -0.000250 0.000066 -0.000034 0.000063 -0.000050 26 H 0.000229 -0.000166 0.000037 0.000028 -0.000095 -0.000298 27 C -0.000552 0.000586 0.000052 0.000001 -0.000006 0.000004 28 H 0.000015 0.000176 -0.000014 0.000000 -0.000000 -0.000000 29 H 0.002318 -0.001763 0.000195 -0.000002 0.000001 0.000003 30 H -0.000048 0.000083 -0.000003 0.000000 -0.000000 -0.000006 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.000997 0.000476 -0.000079 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001623 3 H -0.000000 -0.000000 -0.000000 -0.000004 -0.000061 -0.004078 4 H -0.000000 -0.000000 -0.000000 0.000016 -0.000004 0.000088 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000021 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000013 9 C -0.037061 -0.027683 -0.024005 0.376961 0.548464 0.000123 10 N 0.000007 0.000009 0.000004 0.000751 -0.019514 0.000025 11 H -0.000056 -0.000196 -0.000020 -0.002009 0.049055 -0.000097 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000060 0.000020 13 H 0.000001 -0.000000 0.000000 0.000005 0.000143 0.000002 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000072 -0.000067 15 H 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035159 -0.001335 -0.000003 17 H -0.000280 -0.000115 -0.000234 0.296274 0.005320 0.000006 18 C 0.395718 0.391547 0.389714 -0.087601 -0.071685 0.000029 19 H 0.514827 -0.016546 -0.015317 0.004526 0.008657 -0.000002 20 H -0.016546 0.508474 -0.016862 0.004426 0.001631 -0.000000 21 H -0.015317 -0.016862 0.507906 0.003034 0.000687 0.000003 22 O 0.004526 0.004426 0.003034 7.855092 -0.081181 -0.000013 23 O 0.008657 0.001631 0.000687 -0.081181 7.976792 -0.000070 24 H -0.000002 -0.000000 0.000003 -0.000013 -0.000070 0.482893 25 N -0.000009 -0.000002 0.000038 0.000012 -0.009866 0.366114 26 H 0.000147 0.000068 -0.000266 -0.000070 0.027625 -0.028255 27 C 0.000006 -0.000000 -0.000001 0.000001 0.000469 -0.039443 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000018 -0.006310 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000215 0.008872 30 H 0.000009 0.000000 0.000000 0.000001 0.000187 -0.006115 25 26 27 28 29 30 1 C -0.000199 0.001928 -0.000060 -0.000013 0.000105 -0.000007 2 O -0.030534 0.001737 0.000925 0.000619 0.000169 -0.000098 3 H 0.067387 -0.004601 -0.006331 -0.002351 -0.002514 0.001661 4 H 0.003733 0.000093 -0.000024 -0.000006 0.000037 -0.000003 5 C 0.000024 -0.000043 0.000003 0.000001 0.000004 -0.000000 6 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000009 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000137 -0.000045 0.000002 -0.000001 -0.000038 0.000002 9 C 0.000070 -0.001161 0.000052 -0.000004 0.000013 0.000019 10 N 0.000485 0.000330 -0.000348 -0.000006 0.000287 -0.000026 11 H 0.001021 -0.002804 0.000261 -0.000046 -0.000348 0.000132 12 C 0.000395 -0.000737 -0.000939 0.000022 0.000296 0.000106 13 H -0.000206 0.000229 -0.000552 0.000015 0.002318 -0.000048 14 H -0.000250 -0.000166 0.000586 0.000176 -0.001763 0.000083 15 H 0.000066 0.000037 0.000052 -0.000014 0.000195 -0.000003 16 O -0.000034 0.000028 0.000001 0.000000 -0.000002 0.000000 17 H 0.000063 -0.000095 -0.000006 -0.000000 0.000001 -0.000000 18 C -0.000050 -0.000298 0.000004 -0.000000 0.000003 -0.000006 19 H -0.000009 0.000147 0.000006 0.000000 -0.000000 0.000009 20 H -0.000002 0.000068 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000038 -0.000266 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000012 -0.000070 0.000001 0.000000 -0.000001 0.000001 23 O -0.009866 0.027625 0.000469 -0.000018 0.000215 0.000187 24 H 0.366114 -0.028255 -0.039443 -0.006310 0.008872 -0.006115 25 N 6.613740 0.355357 0.287009 -0.030303 -0.035435 -0.033594 26 H 0.355357 0.470001 -0.041738 0.008351 -0.006388 -0.006917 27 C 0.287009 -0.041738 4.786824 0.407880 0.407363 0.417187 28 H -0.030303 0.008351 0.407880 0.551737 -0.024253 -0.033021 29 H -0.035435 -0.006388 0.407363 -0.024253 0.564685 -0.034645 30 H -0.033594 -0.006917 0.417187 -0.033021 -0.034645 0.582740 Mulliken charges: 1 1 C 0.332350 2 O -0.546879 3 H 0.284200 4 H 0.245400 5 C -0.383681 6 H 0.149110 7 H 0.149438 8 H 0.161853 9 C 0.323121 10 N -0.390720 11 H 0.256747 12 C -0.219465 13 H 0.140669 14 H 0.148616 15 H 0.134648 16 O -0.478310 17 H 0.303966 18 C -0.333958 19 H 0.145366 20 H 0.155241 21 H 0.155316 22 O -0.335949 23 O -0.435833 24 H 0.224745 25 N -0.555172 26 H 0.227643 27 C -0.219182 28 H 0.127545 29 H 0.120820 30 H 0.112356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332350 2 O -0.017280 5 C 0.076720 9 C 0.323121 10 N -0.133973 12 C 0.204467 16 O -0.478310 18 C 0.121966 22 O -0.031983 23 O -0.435833 25 N -0.102784 27 C 0.141538 APT charges: 1 1 C 1.279493 2 O -0.798307 3 H 0.509604 4 H 0.279877 5 C -0.129059 6 H 0.036283 7 H 0.019816 8 H 0.071510 9 C 1.392534 10 N -0.859433 11 H 0.369793 12 C 0.352308 13 H 0.010868 14 H -0.006854 15 H -0.017994 16 O -1.159119 17 H 0.725388 18 C -0.115893 19 H 0.025028 20 H 0.035736 21 H 0.036860 22 O -1.034116 23 O -1.058568 24 H 0.148267 25 N -0.603160 26 H 0.252352 27 C 0.348689 28 H -0.022601 29 H -0.013321 30 H -0.075985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279493 2 O -0.008825 5 C -0.001450 9 C 1.392534 10 N -0.489640 12 C 0.338328 16 O -1.159119 18 C -0.018268 22 O -0.308728 23 O -1.058568 25 N -0.202541 27 C 0.236783 Electronic spatial extent (au): = 3027.5635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5530 Y= 2.1519 Z= 2.1610 Tot= 3.4223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5354 YY= -73.3513 ZZ= -73.8974 XY= 7.4720 XZ= -8.3974 YZ= -2.4675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7260 YY= -1.0900 ZZ= -1.6360 XY= 7.4720 XZ= -8.3974 YZ= -2.4675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.9281 YYY= 31.1044 ZZZ= -6.8638 XYY= -8.3530 XXY= -16.6597 XXZ= 19.7707 XZZ= 3.3485 YZZ= 0.8005 YYZ= 0.0990 XYZ= -13.8815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1963.9257 YYYY= -1275.0179 ZZZZ= -430.7531 XXXY= 33.8319 XXXZ= -43.0162 YYYX= 6.1370 YYYZ= -34.6563 ZZZX= -15.2323 ZZZY= 3.5330 XXYY= -564.2608 XXZZ= -435.8441 YYZZ= -289.0505 XXYZ= 2.6799 YYXZ= 0.9853 ZZXY= 18.5950 N-N= 7.962954508059D+02 E-N=-3.116207916356D+03 KE= 6.477468771249D+02 Exact polarizability: 128.099 1.676 114.766 -6.971 14.547 102.155 Approx polarizability: 110.381 -3.283 106.965 -7.213 15.045 101.204 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002468 -0.000015707 -0.000012371 2 8 0.000027321 -0.000002931 0.000033594 3 1 0.000008332 -0.000003074 -0.000010452 4 1 -0.000016584 0.000014692 -0.000003143 5 6 -0.000002384 0.000000587 0.000008641 6 1 -0.000000545 0.000002156 -0.000001192 7 1 0.000005542 -0.000010270 0.000001552 8 1 0.000010165 -0.000034998 0.000026607 9 6 0.000008154 -0.000037050 -0.000038312 10 7 -0.000026567 0.000014632 -0.000027125 11 1 0.000012498 0.000006153 0.000001748 12 6 -0.000013244 -0.000029562 0.000002518 13 1 -0.000002968 -0.000002294 -0.000000973 14 1 0.000027265 0.000058325 -0.000058225 15 1 -0.000003504 0.000005859 0.000004507 16 8 -0.000004401 0.000017957 0.000003072 17 1 -0.000011605 -0.000024040 -0.000004648 18 6 -0.000001587 -0.000001652 0.000017430 19 1 -0.000000882 0.000002268 -0.000006553 20 1 0.000000245 0.000001485 0.000001843 21 1 -0.000000212 -0.000006617 -0.000005583 22 8 0.000019541 0.000021837 0.000011009 23 8 0.000003251 0.000055593 0.000018910 24 1 0.000008387 -0.000032446 -0.000018036 25 7 -0.000026039 0.000017748 0.000056203 26 1 0.000005283 -0.000036575 -0.000021285 27 6 -0.000014531 0.000003785 0.000034992 28 1 0.000001334 0.000005637 -0.000002451 29 1 -0.000010026 0.000004354 -0.000005148 30 1 0.000000228 0.000004148 -0.000007126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058325 RMS 0.000019367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000387758 RMS 0.000073231 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -6.26D-05 DEPred=-7.04D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.5227D-01 9.5487D-01 Trust test= 8.89D-01 RLast= 3.18D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00014 0.00032 0.00094 0.00121 0.00164 Eigenvalues --- 0.00245 0.00282 0.00463 0.00528 0.00594 Eigenvalues --- 0.00761 0.00786 0.01272 0.01641 0.01800 Eigenvalues --- 0.02138 0.02312 0.02527 0.02643 0.03118 Eigenvalues --- 0.03240 0.03725 0.03974 0.04763 0.04939 Eigenvalues --- 0.05107 0.05267 0.05424 0.05433 0.05569 Eigenvalues --- 0.06037 0.06179 0.06488 0.09109 0.10419 Eigenvalues --- 0.11140 0.12382 0.12453 0.12981 0.13016 Eigenvalues --- 0.13308 0.13371 0.13775 0.13914 0.14029 Eigenvalues --- 0.14861 0.17563 0.17604 0.17778 0.18109 Eigenvalues --- 0.20561 0.22261 0.24198 0.26897 0.27452 Eigenvalues --- 0.28922 0.32491 0.33368 0.33534 0.33984 Eigenvalues --- 0.34178 0.34278 0.34425 0.34455 0.34809 Eigenvalues --- 0.34855 0.35065 0.35510 0.35553 0.37266 Eigenvalues --- 0.38553 0.39078 0.42587 0.43384 0.45220 Eigenvalues --- 0.45773 0.47163 0.50200 0.52694 0.55654 Eigenvalues --- 0.77986 0.83056 1.42208 2.49434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-7.07620003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02148 -0.02148 Iteration 1 RMS(Cart)= 0.01403271 RMS(Int)= 0.00011966 Iteration 2 RMS(Cart)= 0.00013224 RMS(Int)= 0.00001333 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84186 -0.00000 0.00001 0.00010 0.00011 2.84197 R2 2.52920 -0.00002 -0.00000 0.00009 0.00009 2.52930 R3 2.34540 -0.00003 -0.00001 -0.00007 -0.00008 2.34532 R4 1.85745 -0.00003 0.00001 0.00003 0.00004 1.85749 R5 1.81153 -0.00002 -0.00000 -0.00010 -0.00011 1.81143 R6 3.48390 -0.00003 -0.00016 0.00063 0.00047 3.48436 R7 2.05535 -0.00000 0.00000 -0.00001 -0.00001 2.05535 R8 2.06431 0.00000 0.00001 0.00009 0.00010 2.06442 R9 2.06416 -0.00004 -0.00002 -0.00015 -0.00017 2.06399 R10 2.83825 -0.00000 -0.00000 0.00003 0.00002 2.83827 R11 2.47335 0.00002 0.00001 -0.00006 -0.00005 2.47330 R12 2.31117 0.00007 -0.00000 0.00001 0.00001 2.31118 R13 1.92403 0.00001 -0.00001 0.00002 0.00000 1.92404 R14 2.74035 -0.00001 -0.00000 0.00014 0.00014 2.74048 R15 2.05884 -0.00000 -0.00000 0.00007 0.00007 2.05891 R16 2.06744 0.00006 -0.00002 0.00019 0.00017 2.06761 R17 2.06313 0.00000 0.00001 -0.00018 -0.00017 2.06296 R18 2.99801 0.00000 -0.00002 -0.00032 -0.00034 2.99767 R19 1.90568 0.00002 -0.00000 0.00006 0.00006 1.90574 R20 2.05501 -0.00000 -0.00000 -0.00004 -0.00004 2.05497 R21 2.06211 -0.00000 0.00000 0.00024 0.00024 2.06235 R22 2.06398 0.00000 -0.00000 -0.00019 -0.00020 2.06378 R23 3.93091 -0.00004 0.00029 -0.00573 -0.00544 3.92547 R24 1.91590 0.00000 -0.00000 0.00008 0.00007 1.91597 R25 1.92109 -0.00001 -0.00000 0.00008 0.00008 1.92117 R26 2.76637 0.00003 0.00000 0.00009 0.00009 2.76646 R27 2.06370 0.00000 -0.00000 0.00001 0.00001 2.06371 R28 2.06305 -0.00000 0.00000 -0.00005 -0.00005 2.06300 R29 2.07297 0.00000 -0.00000 0.00000 -0.00000 2.07297 A1 2.05877 0.00002 -0.00003 0.00021 0.00018 2.05895 A2 2.10200 -0.00000 0.00001 -0.00015 -0.00015 2.10185 A3 2.12239 -0.00002 0.00002 -0.00006 -0.00004 2.12235 A4 1.80802 0.00002 -0.00005 0.00080 0.00075 1.80877 A5 1.89680 -0.00000 -0.00001 -0.00010 -0.00011 1.89669 A6 1.94156 -0.00001 -0.00007 -0.00083 -0.00091 1.94065 A7 1.89976 0.00002 0.00012 0.00108 0.00119 1.90095 A8 1.91344 -0.00000 -0.00003 -0.00033 -0.00036 1.91308 A9 1.91610 -0.00000 0.00002 0.00033 0.00035 1.91645 A10 1.89611 -0.00001 -0.00003 -0.00012 -0.00014 1.89597 A11 1.97653 -0.00008 0.00001 -0.00028 -0.00027 1.97626 A12 2.14415 -0.00006 0.00001 0.00015 0.00016 2.14431 A13 2.16249 0.00014 -0.00002 0.00014 0.00012 2.16261 A14 2.00529 0.00002 0.00006 -0.00066 -0.00060 2.00469 A15 2.17445 -0.00001 0.00004 0.00021 0.00025 2.17469 A16 2.06064 -0.00002 0.00008 -0.00091 -0.00083 2.05981 A17 1.89052 0.00000 0.00001 0.00012 0.00012 1.89065 A18 1.93698 -0.00006 0.00002 -0.00057 -0.00055 1.93643 A19 1.94279 0.00003 -0.00000 -0.00049 -0.00049 1.94230 A20 1.90614 0.00000 -0.00001 0.00066 0.00065 1.90679 A21 1.88153 -0.00000 -0.00001 0.00000 -0.00001 1.88153 A22 1.90471 0.00004 -0.00002 0.00032 0.00031 1.90502 A23 2.20399 0.00007 -0.00009 0.00081 0.00072 2.20471 A24 1.92194 0.00000 -0.00000 0.00018 0.00018 1.92212 A25 1.91528 0.00000 -0.00003 -0.00139 -0.00141 1.91387 A26 1.90547 -0.00001 0.00002 0.00120 0.00123 1.90670 A27 1.92594 0.00000 -0.00001 -0.00100 -0.00101 1.92493 A28 1.91845 0.00000 0.00002 0.00126 0.00128 1.91973 A29 1.87611 -0.00000 0.00000 -0.00025 -0.00025 1.87586 A30 1.94818 0.00019 -0.00005 0.00038 0.00032 1.94851 A31 2.16135 0.00038 -0.00054 0.01047 0.00993 2.17128 A32 1.85707 0.00001 0.00054 -0.00597 -0.00547 1.85159 A33 1.91528 -0.00000 0.00001 -0.00005 -0.00008 1.91520 A34 1.99447 -0.00002 -0.00033 0.00554 0.00521 1.99969 A35 1.86000 -0.00002 0.00009 -0.00080 -0.00073 1.85927 A36 1.91562 0.00001 -0.00002 -0.00011 -0.00009 1.91553 A37 1.91595 0.00002 -0.00022 0.00080 0.00059 1.91654 A38 1.91256 0.00000 0.00002 -0.00006 -0.00004 1.91251 A39 1.90665 0.00001 -0.00003 0.00023 0.00020 1.90686 A40 1.98898 -0.00000 -0.00001 -0.00013 -0.00013 1.98884 A41 1.87619 -0.00000 0.00001 0.00001 0.00002 1.87621 A42 1.89102 -0.00000 0.00003 -0.00014 -0.00011 1.89091 A43 1.88507 0.00000 -0.00002 0.00008 0.00007 1.88513 A44 3.15485 -0.00001 -0.00012 0.00104 0.00092 3.15577 A45 3.21820 -0.00004 0.00028 -0.00098 -0.00070 3.21750 A46 3.00797 -0.00003 0.00128 -0.00110 0.00016 3.00812 A47 3.09762 0.00005 0.00002 0.00018 0.00020 3.09782 A48 3.23588 0.00024 -0.00039 0.00141 0.00102 3.23690 A49 3.04240 -0.00015 -0.00383 0.01020 0.00639 3.04880 D1 -3.06518 -0.00002 -0.00046 -0.00682 -0.00728 -3.07246 D2 -0.95695 -0.00003 -0.00054 -0.00782 -0.00836 -0.96531 D3 1.13173 -0.00003 -0.00055 -0.00778 -0.00833 1.12340 D4 0.06885 0.00001 -0.00057 -0.00795 -0.00851 0.06034 D5 2.17708 0.00000 -0.00065 -0.00894 -0.00960 2.16749 D6 -2.01743 0.00000 -0.00066 -0.00891 -0.00957 -2.02699 D7 -3.03186 -0.00004 -0.00025 0.00034 0.00009 -3.03178 D8 -0.20779 -0.00007 0.00041 -0.00474 -0.00433 -0.21212 D9 0.11739 -0.00007 -0.00014 0.00148 0.00134 0.11872 D10 2.94145 -0.00010 0.00052 -0.00360 -0.00308 2.93838 D11 -3.09146 0.00010 0.00172 -0.00626 -0.00454 -3.09600 D12 0.04229 0.00013 0.00161 -0.00743 -0.00582 0.03648 D13 1.23781 -0.00001 0.00012 -0.00784 -0.00773 1.23008 D14 -0.76058 -0.00001 -0.00026 -0.00383 -0.00406 -0.76465 D15 -2.93055 -0.00001 0.00031 -0.00917 -0.00886 -2.93942 D16 -3.05990 0.00003 -0.00027 -0.01971 -0.01998 -3.07987 D17 -0.93653 0.00003 -0.00030 -0.02175 -0.02205 -0.95858 D18 1.11551 0.00003 -0.00030 -0.02214 -0.02244 1.09307 D19 0.08810 -0.00004 -0.00029 -0.02140 -0.02169 0.06641 D20 2.21146 -0.00003 -0.00032 -0.02343 -0.02375 2.18771 D21 -2.01968 -0.00004 -0.00032 -0.02383 -0.02415 -2.04383 D22 -3.11370 0.00019 -0.00027 -0.00106 -0.00133 -3.11502 D23 0.02142 0.00025 -0.00025 0.00065 0.00040 0.02182 D24 1.77658 0.00010 0.00244 -0.00706 -0.00461 1.77197 D25 -1.35792 0.00003 0.00242 -0.00892 -0.00650 -1.36442 D26 3.06753 0.00002 -0.00010 -0.01230 -0.01240 3.05513 D27 -1.12329 -0.00002 -0.00009 -0.01176 -0.01185 -1.13514 D28 1.00187 0.00000 -0.00010 -0.01208 -0.01218 0.98969 D29 -0.40079 -0.00002 0.00058 -0.01747 -0.01689 -0.41769 D30 1.69157 -0.00005 0.00059 -0.01694 -0.01634 1.67523 D31 -2.46645 -0.00003 0.00058 -0.01726 -0.01667 -2.48312 D32 -0.29152 0.00039 -0.00221 0.00824 0.00603 -0.28549 D33 1.37837 0.00005 0.00096 -0.00468 -0.00366 1.37471 D34 -0.64100 0.00005 -0.00107 0.00670 0.00555 -0.63545 D35 -2.76225 -0.00000 -0.00018 0.00503 0.00489 -2.75736 D36 -0.97586 -0.00001 -0.00039 0.00385 0.00347 -0.97239 D37 1.07539 -0.00001 -0.00038 0.00397 0.00359 1.07898 D38 -3.09783 -0.00000 -0.00043 0.00416 0.00374 -3.09410 D39 1.10831 0.00000 0.00006 -0.00020 -0.00015 1.10816 D40 -3.12362 -0.00000 0.00007 -0.00009 -0.00003 -3.12365 D41 -1.01366 0.00001 0.00002 0.00011 0.00011 -1.01355 D42 -3.13602 -0.00000 0.00003 -0.00077 -0.00074 -3.13676 D43 -1.08477 -0.00000 0.00004 -0.00066 -0.00062 -1.08539 D44 1.02519 0.00000 -0.00001 -0.00047 -0.00047 1.02471 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.054120 0.001800 NO RMS Displacement 0.014029 0.001200 NO Predicted change in Energy=-3.472622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192741 -1.541679 0.106067 2 8 0 -2.301693 0.736042 -1.643609 3 1 0 -1.572231 1.289591 -1.286337 4 1 0 -1.845010 0.030813 -2.105062 5 6 0 -2.602020 -2.046923 -0.036773 6 1 0 -2.609899 -2.855931 -0.763692 7 1 0 -2.990697 -2.408191 0.918132 8 1 0 -3.237457 -1.229885 -0.385497 9 6 0 2.590499 -0.372975 0.072308 10 7 0 -0.955687 -0.592690 1.019665 11 1 0 -0.010544 -0.214244 1.008409 12 6 0 -1.984307 0.163888 1.707133 13 1 0 -1.503549 0.797679 2.451615 14 1 0 -2.543063 0.791106 1.006056 15 1 0 -2.679429 -0.496194 2.229473 16 8 0 -0.284117 -2.005327 -0.600857 17 1 0 1.252815 -1.619493 -0.527985 18 6 0 4.064997 -0.092477 0.017277 19 1 0 4.300347 0.790024 0.607477 20 1 0 4.617226 -0.956275 0.391368 21 1 0 4.363379 0.062737 -1.021749 22 8 0 2.249282 -1.467491 -0.559039 23 8 0 1.796945 0.358200 0.648016 24 1 0 0.226916 2.764431 -1.513886 25 7 0 -0.167831 2.324835 -0.689933 26 1 0 0.559107 1.727860 -0.304269 27 6 0 -0.538938 3.349392 0.287671 28 1 0 -1.323216 3.985280 -0.128459 29 1 0 -0.945823 2.866626 1.178275 30 1 0 0.295143 3.989735 0.600092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.078823 0.000000 3 H 3.177875 0.982942 0.000000 4 H 2.790569 0.958565 1.526185 0.000000 5 C 1.503908 3.227539 3.708665 3.027849 0.000000 6 H 2.119451 3.710999 4.305259 3.273777 1.087642 7 H 2.154748 4.113812 4.532695 4.049820 1.092442 8 H 2.125961 2.514631 3.151547 2.546600 1.092218 9 C 3.959788 5.301682 4.683840 4.957593 5.456762 10 N 1.338446 3.266541 3.039861 3.308107 2.437472 11 H 1.993463 3.631199 3.156936 3.622019 3.341686 12 C 2.469605 3.414024 3.224573 3.817059 2.882787 13 H 3.327280 4.172732 3.770807 4.633356 3.935794 14 H 2.841696 2.661205 2.538910 3.277862 3.024133 15 H 2.795019 4.081893 4.095831 4.445467 2.747112 16 O 1.241092 3.559923 3.603554 2.974035 2.385916 17 H 2.527612 4.407685 4.125378 3.848012 3.909442 18 C 5.454529 6.631721 5.948770 6.280741 6.947798 19 H 5.988512 6.975474 6.190579 6.760154 7.490393 20 H 5.846351 7.407868 6.794702 6.997642 7.313708 21 H 5.892078 6.727795 6.066847 6.302275 7.344223 22 O 3.506479 5.171385 4.768063 4.625833 4.913617 23 O 3.583500 4.710959 3.995066 4.577166 5.060083 24 H 4.814796 3.244234 2.337491 3.480666 5.773549 25 N 4.078478 2.826150 1.843845 3.174595 5.046202 26 H 3.731921 3.310848 2.387287 3.450015 4.930848 27 C 4.937916 3.696856 2.790694 4.294643 5.786344 28 H 5.533471 3.716267 2.944389 4.451633 6.166945 29 H 4.543540 3.786925 2.992280 4.430652 5.325626 30 H 5.749295 4.729087 3.786354 5.250826 6.726097 6 7 8 9 10 6 H 0.000000 7 H 1.781575 0.000000 8 H 1.783503 1.774470 0.000000 9 C 5.823067 6.000606 5.908380 0.000000 10 N 3.322505 2.729033 2.754446 3.677118 0.000000 11 H 4.107979 3.701738 3.658889 2.768918 1.018157 12 C 3.951663 2.872444 2.809286 4.887712 1.450201 13 H 4.991099 3.852374 3.894439 4.877783 2.069724 14 H 4.054300 3.231658 2.550099 5.346067 2.105906 15 H 3.812115 2.339281 2.772682 5.695672 2.108134 16 O 2.481794 3.129729 3.061030 3.373595 2.252253 17 H 4.062622 4.551999 4.509394 1.924463 2.885659 18 C 7.266418 7.480434 7.401470 1.501949 5.144148 19 H 7.932502 7.967710 7.866671 2.136013 5.450476 20 H 7.561362 7.763120 7.897748 2.132993 5.619992 21 H 7.563849 7.996940 7.736174 2.128358 5.734929 22 O 5.057795 5.524882 5.494622 1.308814 3.678234 23 O 5.634166 5.536009 5.379160 1.223023 2.935864 24 H 6.340251 6.559251 5.406450 4.236255 4.368947 25 N 5.727955 5.740730 4.706518 3.932883 3.472088 26 H 5.591494 5.585901 4.813393 2.946502 3.071214 27 C 6.625728 6.289544 5.357699 4.867830 4.031067 28 H 6.990081 6.689717 5.561324 5.861046 4.734033 29 H 6.268017 5.663293 4.947562 4.921763 3.462964 30 H 7.560576 7.199399 6.379269 4.957867 4.768567 11 12 13 14 15 11 H 0.000000 12 C 2.127661 0.000000 13 H 2.309956 1.089529 0.000000 14 H 2.724773 1.094130 1.780527 0.000000 15 H 2.948463 1.091669 1.762426 1.781147 0.000000 16 O 2.423336 3.594852 4.319890 3.937645 4.003220 17 H 2.435428 4.319162 4.724223 4.751101 4.932334 18 C 4.196094 6.286129 6.142238 6.739797 7.109435 19 H 4.444444 6.410785 6.089837 6.855007 7.280281 20 H 4.727325 6.823946 6.692149 7.396007 7.538665 21 H 4.830058 6.910148 6.857495 7.234739 7.777145 22 O 3.022306 5.071510 5.317779 5.524251 5.745555 23 O 1.929920 3.931584 3.786736 4.376216 4.823786 24 H 3.910354 4.693325 4.752665 4.232836 5.752499 25 N 3.058763 3.703404 3.739743 3.297033 4.773809 26 H 2.412342 3.600097 3.565766 3.495413 4.674866 27 C 3.673985 3.775102 3.482007 3.328276 4.810491 28 H 4.544401 4.290626 4.104888 3.602484 5.242400 29 H 3.224184 2.943286 2.492588 2.624618 3.926698 30 H 4.234809 4.588957 4.105198 4.295514 5.623745 16 17 18 19 20 16 O 0.000000 17 H 1.586297 0.000000 18 C 4.791229 3.246145 0.000000 19 H 5.503760 4.047530 1.087444 0.000000 20 H 5.109617 3.550258 1.091351 1.787925 0.000000 21 H 5.104239 3.570617 1.092108 1.785301 1.760603 22 O 2.590198 1.008472 2.349388 3.265579 2.602263 23 O 3.387737 2.364387 2.396874 2.540696 3.122131 24 H 4.883172 4.609041 5.023669 4.999131 6.062052 25 N 4.332638 4.195495 4.925482 4.899340 5.901836 26 H 3.838708 3.425792 3.963368 3.963293 4.914959 27 C 5.433915 5.344669 5.754632 5.483732 6.718299 28 H 6.098381 6.181346 6.758859 6.509664 7.744549 29 H 5.228680 5.279261 5.934014 5.671013 6.795683 30 H 6.141546 5.801132 5.587122 5.126389 6.571680 21 22 23 24 25 21 H 0.000000 22 O 2.650491 0.000000 23 O 3.076036 2.234891 0.000000 24 H 4.965045 4.786530 3.595658 0.000000 25 N 5.075337 4.499034 3.085142 1.013888 0.000000 26 H 4.214249 3.623792 2.077271 1.627269 1.016639 27 C 6.045609 5.629693 3.812272 2.043115 1.463949 28 H 6.965750 6.533058 4.847063 2.410973 2.099344 29 H 6.394492 5.657873 3.754484 2.938281 2.094997 30 H 5.882365 5.911308 3.930108 2.444366 2.156479 26 27 28 29 30 26 H 0.000000 27 C 2.045839 0.000000 28 H 2.944485 1.092067 0.000000 29 H 2.399904 1.091694 1.761069 0.000000 30 H 2.450229 1.096967 1.774793 1.770781 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193778 -1.534033 0.103449 2 8 0 -2.291327 0.730612 -1.670225 3 1 0 -1.565351 1.287398 -1.310888 4 1 0 -1.830197 0.022844 -2.123293 5 6 0 -2.601308 -2.041876 -0.047195 6 1 0 -2.602497 -2.855744 -0.768709 7 1 0 -2.997164 -2.397196 0.906994 8 1 0 -3.234866 -1.227940 -0.406431 9 6 0 2.588299 -0.361140 0.091921 10 7 0 -0.965063 -0.578667 1.012517 11 1 0 -0.020285 -0.199196 1.006234 12 6 0 -1.999967 0.181292 1.686696 13 1 0 -1.525857 0.820619 2.430708 14 1 0 -2.553830 0.803142 0.977008 15 1 0 -2.698482 -0.476092 2.207911 16 8 0 -0.279039 -2.001339 -0.593105 17 1 0 1.256831 -1.613221 -0.510609 18 6 0 4.062873 -0.079286 0.046731 19 1 0 4.292531 0.807425 0.632849 20 1 0 4.613076 -0.939910 0.430985 21 1 0 4.369337 0.069314 -0.990909 22 8 0 2.253343 -1.460261 -0.534761 23 8 0 1.789371 0.372943 0.656386 24 1 0 0.233895 2.762792 -1.534020 25 7 0 -0.166901 2.328262 -0.710300 26 1 0 0.557614 1.734739 -0.314874 27 6 0 -0.546922 3.358909 0.257429 28 1 0 -1.328577 3.991074 -0.169177 29 1 0 -0.960338 2.881643 1.147990 30 1 0 0.283929 4.002309 0.572167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8101181 0.5511342 0.4040117 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.2050299184 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.1853381319 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001180 0.000103 -0.001249 Ang= 0.20 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15187500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2250 1710. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2236 2229. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941671611 A.U. after 14 cycles NFock= 14 Conv=0.46D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.77D+00 3.27D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.62D-02 3.19D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.31D-04 2.92D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.04D-06 1.95D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.61D-08 1.16D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.79D-11 1.19D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.38D-13 8.59D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.43D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.96D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 115.05 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27209 -19.23640 -19.22045 -19.20175 -14.45142 Alpha occ. eigenvalues -- -14.41788 -10.42425 -10.39516 -10.31509 -10.30127 Alpha occ. eigenvalues -- -10.29015 -10.28043 -1.21059 -1.14984 -1.11667 Alpha occ. eigenvalues -- -1.07430 -1.02826 -0.98602 -0.85662 -0.84242 Alpha occ. eigenvalues -- -0.80471 -0.76252 -0.70772 -0.67312 -0.61281 Alpha occ. eigenvalues -- -0.58742 -0.58583 -0.58204 -0.57277 -0.56775 Alpha occ. eigenvalues -- -0.56272 -0.55968 -0.53233 -0.50633 -0.50310 Alpha occ. eigenvalues -- -0.49795 -0.49511 -0.48418 -0.48086 -0.47702 Alpha occ. eigenvalues -- -0.46313 -0.46118 -0.45442 -0.44193 -0.40511 Alpha occ. eigenvalues -- -0.37405 -0.36686 -0.35363 -0.34216 -0.33684 Alpha virt. eigenvalues -- 0.07791 0.09264 0.11014 0.13222 0.13855 Alpha virt. eigenvalues -- 0.14555 0.16607 0.17511 0.18022 0.18951 Alpha virt. eigenvalues -- 0.19780 0.19936 0.20382 0.21662 0.22525 Alpha virt. eigenvalues -- 0.23283 0.24206 0.25060 0.26513 0.27022 Alpha virt. eigenvalues -- 0.28458 0.28973 0.31246 0.33165 0.34883 Alpha virt. eigenvalues -- 0.36317 0.37290 0.38553 0.39179 0.39438 Alpha virt. eigenvalues -- 0.40579 0.41734 0.42163 0.42621 0.43352 Alpha virt. eigenvalues -- 0.45946 0.48272 0.48521 0.49149 0.50090 Alpha virt. eigenvalues -- 0.51441 0.51991 0.53835 0.54881 0.56165 Alpha virt. eigenvalues -- 0.57167 0.57184 0.58607 0.60641 0.62453 Alpha virt. eigenvalues -- 0.63892 0.64448 0.65241 0.65619 0.66141 Alpha virt. eigenvalues -- 0.66665 0.66920 0.67740 0.68550 0.69286 Alpha virt. eigenvalues -- 0.69789 0.70906 0.72010 0.73475 0.74986 Alpha virt. eigenvalues -- 0.76760 0.78100 0.81783 0.83066 0.85080 Alpha virt. eigenvalues -- 0.85697 0.86620 0.88203 0.89904 0.91625 Alpha virt. eigenvalues -- 0.93254 0.95578 0.95675 0.98251 0.99895 Alpha virt. eigenvalues -- 1.03006 1.04490 1.07203 1.09784 1.10493 Alpha virt. eigenvalues -- 1.11583 1.14086 1.14394 1.15818 1.18048 Alpha virt. eigenvalues -- 1.20467 1.21615 1.23970 1.26023 1.28524 Alpha virt. eigenvalues -- 1.29832 1.33823 1.34347 1.36662 1.39085 Alpha virt. eigenvalues -- 1.40170 1.42097 1.43969 1.47888 1.48614 Alpha virt. eigenvalues -- 1.49365 1.50168 1.51149 1.52131 1.52455 Alpha virt. eigenvalues -- 1.53481 1.54718 1.55375 1.55972 1.56726 Alpha virt. eigenvalues -- 1.57317 1.57607 1.58210 1.59452 1.60454 Alpha virt. eigenvalues -- 1.61217 1.61680 1.63151 1.63337 1.64222 Alpha virt. eigenvalues -- 1.66513 1.68756 1.70266 1.71581 1.72889 Alpha virt. eigenvalues -- 1.75655 1.78832 1.79546 1.81511 1.81987 Alpha virt. eigenvalues -- 1.82962 1.84368 1.85449 1.86434 1.87878 Alpha virt. eigenvalues -- 1.90187 1.90697 1.91545 1.93111 1.94557 Alpha virt. eigenvalues -- 1.96500 1.97021 2.01871 2.06661 2.09398 Alpha virt. eigenvalues -- 2.10190 2.12405 2.13246 2.14391 2.16582 Alpha virt. eigenvalues -- 2.17091 2.18849 2.23649 2.24739 2.27348 Alpha virt. eigenvalues -- 2.29236 2.30025 2.35856 2.36362 2.38813 Alpha virt. eigenvalues -- 2.40794 2.42036 2.43127 2.44743 2.44998 Alpha virt. eigenvalues -- 2.46887 2.48952 2.49158 2.51578 2.52189 Alpha virt. eigenvalues -- 2.52515 2.53914 2.55152 2.56331 2.57760 Alpha virt. eigenvalues -- 2.58773 2.59825 2.60956 2.61336 2.62548 Alpha virt. eigenvalues -- 2.63626 2.64141 2.65223 2.65868 2.67324 Alpha virt. eigenvalues -- 2.69265 2.72646 2.72991 2.73520 2.74829 Alpha virt. eigenvalues -- 2.79452 2.84414 2.85102 2.87721 2.89389 Alpha virt. eigenvalues -- 2.92511 2.94011 2.94894 2.95520 2.97982 Alpha virt. eigenvalues -- 3.00019 3.02022 3.05868 3.09781 3.12068 Alpha virt. eigenvalues -- 3.13488 3.15025 3.19833 3.21150 3.25780 Alpha virt. eigenvalues -- 3.27675 3.29157 3.30962 3.31127 3.36499 Alpha virt. eigenvalues -- 3.37513 3.40207 3.43392 3.44951 3.51116 Alpha virt. eigenvalues -- 3.55689 3.59916 3.70264 3.73878 3.76419 Alpha virt. eigenvalues -- 3.83537 3.85710 3.87106 3.87771 3.88441 Alpha virt. eigenvalues -- 3.89921 3.90877 3.94662 3.96204 3.98774 Alpha virt. eigenvalues -- 3.99509 4.06394 4.10313 4.23098 4.24455 Alpha virt. eigenvalues -- 4.26445 4.82663 4.91881 4.92862 4.94184 Alpha virt. eigenvalues -- 5.01846 5.07576 5.08564 5.12192 5.20549 Alpha virt. eigenvalues -- 5.24445 5.37557 5.44136 5.71347 5.78222 Alpha virt. eigenvalues -- 5.85408 5.96824 23.88713 23.93173 24.01612 Alpha virt. eigenvalues -- 24.02861 24.04716 24.06930 35.70649 35.73280 Alpha virt. eigenvalues -- 50.00265 50.05453 50.11222 50.12821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582263 0.021864 -0.002193 0.000845 0.319627 -0.026391 2 O 0.021864 7.895451 0.317658 0.319499 -0.012982 -0.000152 3 H -0.002193 0.317658 0.388674 -0.037122 0.000869 0.000007 4 H 0.000845 0.319499 -0.037122 0.468196 0.000699 0.000351 5 C 0.319627 -0.012982 0.000869 0.000699 5.089980 0.388353 6 H -0.026391 -0.000152 0.000007 0.000351 0.388353 0.502666 7 H -0.032422 0.000397 -0.000088 0.000160 0.392408 -0.015574 8 H -0.018622 0.025220 -0.001528 -0.005599 0.374530 -0.015231 9 C 0.003456 -0.000015 0.000055 -0.000010 0.000100 -0.000013 10 N 0.361827 -0.005128 0.003838 -0.001521 -0.096466 0.006917 11 H -0.032204 -0.000374 0.000648 0.000299 0.006323 -0.000305 12 C -0.051841 -0.004754 -0.000420 0.000613 -0.001063 0.000265 13 H 0.004788 0.000164 -0.000112 -0.000035 -0.000228 0.000016 14 H -0.000232 0.017268 -0.003801 -0.000850 -0.005781 -0.000100 15 H -0.009877 0.000035 0.000225 -0.000068 0.004485 0.000252 16 O 0.555491 -0.001704 -0.000264 0.004992 -0.078749 0.009784 17 H -0.011936 -0.000036 0.000067 0.000024 0.002202 0.000061 18 C 0.000071 -0.000000 0.000001 -0.000001 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.000994 0.000001 -0.000004 0.000015 -0.000133 0.000015 23 O 0.000466 -0.000001 -0.000058 -0.000004 0.000020 0.000005 24 H -0.000078 0.001637 -0.004132 0.000092 0.000006 -0.000000 25 N -0.000201 -0.030552 0.067503 0.003698 0.000025 0.000000 26 H 0.001910 0.001739 -0.004629 0.000083 -0.000045 0.000003 27 C -0.000058 0.000899 -0.006240 -0.000016 0.000003 -0.000000 28 H -0.000012 0.000614 -0.002335 -0.000007 0.000001 -0.000000 29 H 0.000099 0.000163 -0.002474 0.000037 0.000005 0.000000 30 H -0.000007 -0.000098 0.001651 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032422 -0.018622 0.003456 0.361827 -0.032204 -0.051841 2 O 0.000397 0.025220 -0.000015 -0.005128 -0.000374 -0.004754 3 H -0.000088 -0.001528 0.000055 0.003838 0.000648 -0.000420 4 H 0.000160 -0.005599 -0.000010 -0.001521 0.000299 0.000613 5 C 0.392408 0.374530 0.000100 -0.096466 0.006323 -0.001063 6 H -0.015574 -0.015231 -0.000013 0.006917 -0.000305 0.000265 7 H 0.521435 -0.016453 0.000000 0.001099 -0.000217 -0.003968 8 H -0.016453 0.497416 0.000002 -0.003524 -0.000257 -0.000656 9 C 0.000000 0.000002 4.528610 -0.001025 -0.004396 0.000137 10 N 0.001099 -0.003524 -0.001025 6.703006 0.350931 0.282009 11 H -0.000217 -0.000257 -0.004396 0.350931 0.402961 -0.027943 12 C -0.003968 -0.000656 0.000137 0.282009 -0.027943 4.808514 13 H 0.000053 0.000360 -0.000008 -0.019085 -0.010994 0.402371 14 H 0.000338 0.004258 0.000005 -0.050434 0.002708 0.407177 15 H 0.001678 -0.002092 -0.000009 -0.028341 0.003180 0.407690 16 O 0.001306 0.000513 0.002315 -0.094275 0.000971 0.002661 17 H -0.000153 -0.000123 -0.027291 -0.001677 0.005927 -0.000158 18 C 0.000000 0.000000 0.338894 -0.000122 0.001734 0.000001 19 H -0.000000 -0.000000 -0.037101 0.000007 -0.000057 -0.000000 20 H -0.000000 -0.000000 -0.027388 0.000009 -0.000197 0.000000 21 H -0.000000 -0.000000 -0.024320 0.000004 -0.000021 0.000000 22 O 0.000007 0.000005 0.376861 0.000752 -0.002038 -0.000005 23 O 0.000001 0.000005 0.548812 -0.019442 0.049010 -0.000062 24 H -0.000000 -0.000013 0.000124 0.000022 -0.000099 0.000024 25 N 0.000001 0.000136 0.000068 0.000468 0.001057 0.000378 26 H 0.000009 -0.000043 -0.001171 0.000405 -0.002883 -0.000777 27 C -0.000001 0.000001 0.000051 -0.000342 0.000274 -0.000975 28 H -0.000000 -0.000001 -0.000004 -0.000007 -0.000046 0.000023 29 H 0.000003 -0.000036 0.000013 0.000280 -0.000342 0.000289 30 H -0.000000 0.000002 0.000019 -0.000028 0.000132 0.000113 13 14 15 16 17 18 1 C 0.004788 -0.000232 -0.009877 0.555491 -0.011936 0.000071 2 O 0.000164 0.017268 0.000035 -0.001704 -0.000036 -0.000000 3 H -0.000112 -0.003801 0.000225 -0.000264 0.000067 0.000001 4 H -0.000035 -0.000850 -0.000068 0.004992 0.000024 -0.000001 5 C -0.000228 -0.005781 0.004485 -0.078749 0.002202 0.000001 6 H 0.000016 -0.000100 0.000252 0.009784 0.000061 -0.000000 7 H 0.000053 0.000338 0.001678 0.001306 -0.000153 0.000000 8 H 0.000360 0.004258 -0.002092 0.000513 -0.000123 0.000000 9 C -0.000008 0.000005 -0.000009 0.002315 -0.027291 0.338894 10 N -0.019085 -0.050434 -0.028341 -0.094275 -0.001677 -0.000122 11 H -0.010994 0.002708 0.003180 0.000971 0.005927 0.001734 12 C 0.402371 0.407177 0.407690 0.002661 -0.000158 0.000001 13 H 0.527262 -0.025550 -0.020932 -0.000235 -0.000008 -0.000004 14 H -0.025550 0.541044 -0.033458 0.000204 -0.000006 -0.000000 15 H -0.020932 -0.033458 0.542493 -0.000098 -0.000006 -0.000000 16 O -0.000235 0.000204 -0.000098 8.024179 0.087556 0.000051 17 H -0.000008 -0.000006 -0.000006 0.087556 0.335482 0.005139 18 C -0.000004 -0.000000 -0.000000 0.000051 0.005139 4.970952 19 H 0.000001 0.000000 0.000000 0.000013 -0.000280 0.395723 20 H -0.000000 0.000000 0.000000 0.000006 -0.000118 0.391517 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000228 0.389778 22 O 0.000005 0.000000 0.000001 -0.035174 0.296269 -0.087653 23 O 0.000134 -0.000072 -0.000054 -0.001333 0.005299 -0.071715 24 H 0.000001 -0.000070 -0.000001 -0.000002 0.000006 0.000029 25 N -0.000221 -0.000263 0.000073 -0.000032 0.000057 -0.000047 26 H 0.000247 -0.000186 0.000038 0.000007 -0.000098 -0.000318 27 C -0.000573 0.000581 0.000052 0.000001 -0.000006 0.000004 28 H 0.000016 0.000187 -0.000015 0.000000 -0.000000 -0.000000 29 H 0.002344 -0.001815 0.000189 -0.000002 0.000001 0.000003 30 H -0.000051 0.000088 -0.000003 0.000000 -0.000000 -0.000006 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.000994 0.000466 -0.000078 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001637 3 H -0.000001 -0.000000 -0.000000 -0.000004 -0.000058 -0.004132 4 H -0.000000 -0.000000 -0.000000 0.000015 -0.000004 0.000092 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000020 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000013 9 C -0.037101 -0.027388 -0.024320 0.376861 0.548812 0.000124 10 N 0.000007 0.000009 0.000004 0.000752 -0.019442 0.000022 11 H -0.000057 -0.000197 -0.000021 -0.002038 0.049010 -0.000099 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000062 0.000024 13 H 0.000001 -0.000000 0.000000 0.000005 0.000134 0.000001 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000072 -0.000070 15 H 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035174 -0.001333 -0.000002 17 H -0.000280 -0.000118 -0.000228 0.296269 0.005299 0.000006 18 C 0.395723 0.391517 0.389778 -0.087653 -0.071715 0.000029 19 H 0.514949 -0.016442 -0.015408 0.004534 0.008669 -0.000002 20 H -0.016442 0.508112 -0.016860 0.004266 0.001542 -0.000000 21 H -0.015408 -0.016860 0.508157 0.003188 0.000778 0.000003 22 O 0.004534 0.004266 0.003188 7.855311 -0.081133 -0.000013 23 O 0.008669 0.001542 0.000778 -0.081133 7.976403 -0.000064 24 H -0.000002 -0.000000 0.000003 -0.000013 -0.000064 0.482936 25 N -0.000009 -0.000002 0.000036 0.000011 -0.009893 0.366086 26 H 0.000154 0.000068 -0.000255 -0.000048 0.027648 -0.028247 27 C 0.000006 -0.000000 -0.000001 0.000001 0.000452 -0.039454 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000018 -0.006309 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000213 0.008870 30 H 0.000009 0.000000 0.000000 0.000001 0.000185 -0.006135 25 26 27 28 29 30 1 C -0.000201 0.001910 -0.000058 -0.000012 0.000099 -0.000007 2 O -0.030552 0.001739 0.000899 0.000614 0.000163 -0.000098 3 H 0.067503 -0.004629 -0.006240 -0.002335 -0.002474 0.001651 4 H 0.003698 0.000083 -0.000016 -0.000007 0.000037 -0.000003 5 C 0.000025 -0.000045 0.000003 0.000001 0.000005 -0.000000 6 H 0.000000 0.000003 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000009 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000136 -0.000043 0.000001 -0.000001 -0.000036 0.000002 9 C 0.000068 -0.001171 0.000051 -0.000004 0.000013 0.000019 10 N 0.000468 0.000405 -0.000342 -0.000007 0.000280 -0.000028 11 H 0.001057 -0.002883 0.000274 -0.000046 -0.000342 0.000132 12 C 0.000378 -0.000777 -0.000975 0.000023 0.000289 0.000113 13 H -0.000221 0.000247 -0.000573 0.000016 0.002344 -0.000051 14 H -0.000263 -0.000186 0.000581 0.000187 -0.001815 0.000088 15 H 0.000073 0.000038 0.000052 -0.000015 0.000189 -0.000003 16 O -0.000032 0.000007 0.000001 0.000000 -0.000002 0.000000 17 H 0.000057 -0.000098 -0.000006 -0.000000 0.000001 -0.000000 18 C -0.000047 -0.000318 0.000004 -0.000000 0.000003 -0.000006 19 H -0.000009 0.000154 0.000006 0.000000 -0.000000 0.000009 20 H -0.000002 0.000068 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000036 -0.000255 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000011 -0.000048 0.000001 0.000000 -0.000001 0.000001 23 O -0.009893 0.027648 0.000452 -0.000018 0.000213 0.000185 24 H 0.366086 -0.028247 -0.039454 -0.006309 0.008870 -0.006135 25 N 6.613727 0.355344 0.287186 -0.030285 -0.035438 -0.033601 26 H 0.355344 0.469795 -0.041739 0.008343 -0.006374 -0.006932 27 C 0.287186 -0.041739 4.786588 0.407846 0.407444 0.417220 28 H -0.030285 0.008343 0.407846 0.551790 -0.024248 -0.033020 29 H -0.035438 -0.006374 0.407444 -0.024248 0.564603 -0.034667 30 H -0.033601 -0.006932 0.417220 -0.033020 -0.034667 0.582787 Mulliken charges: 1 1 C 0.332383 2 O -0.546811 3 H 0.284205 4 H 0.245634 5 C -0.384188 6 H 0.149074 7 H 0.149981 8 H 0.161732 9 C 0.323227 10 N -0.390158 11 H 0.256216 12 C -0.219640 13 H 0.140274 14 H 0.148759 15 H 0.134562 16 O -0.478192 17 H 0.304036 18 C -0.334030 19 H 0.145239 20 H 0.155482 21 H 0.155148 22 O -0.336035 23 O -0.435796 24 H 0.224786 25 N -0.555309 26 H 0.227953 27 C -0.219204 28 H 0.127488 29 H 0.120843 30 H 0.112343 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332383 2 O -0.016973 5 C 0.076599 9 C 0.323227 10 N -0.133942 12 C 0.203955 16 O -0.478192 18 C 0.121838 22 O -0.031999 23 O -0.435796 25 N -0.102570 27 C 0.141469 APT charges: 1 1 C 1.279770 2 O -0.798118 3 H 0.508759 4 H 0.278767 5 C -0.128939 6 H 0.036253 7 H 0.020088 8 H 0.070421 9 C 1.392947 10 N -0.857794 11 H 0.368267 12 C 0.352013 13 H 0.011043 14 H -0.006252 15 H -0.017270 16 O -1.158539 17 H 0.725555 18 C -0.116133 19 H 0.024887 20 H 0.035919 21 H 0.036832 22 O -1.034665 23 O -1.058765 24 H 0.148143 25 N -0.602388 26 H 0.253181 27 C 0.348818 28 H -0.022686 29 H -0.014060 30 H -0.076057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279770 2 O -0.010593 5 C -0.002177 9 C 1.392947 10 N -0.489527 12 C 0.339535 16 O -1.158539 18 C -0.018494 22 O -0.309110 23 O -1.058765 25 N -0.201065 27 C 0.236017 Electronic spatial extent (au): = 3030.2837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5401 Y= 2.1755 Z= 2.1151 Tot= 3.4027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5916 YY= -73.3965 ZZ= -73.8442 XY= 7.4733 XZ= -8.3232 YZ= -2.4532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6858 YY= -1.1191 ZZ= -1.5668 XY= 7.4733 XZ= -8.3232 YZ= -2.4532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.1023 YYY= 31.3105 ZZZ= -7.1820 XYY= -8.6789 XXY= -16.5520 XXZ= 19.8379 XZZ= 3.4136 YZZ= 0.7290 YYZ= 0.0898 XYZ= -13.7981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1965.4849 YYYY= -1282.5722 ZZZZ= -426.0672 XXXY= 34.1307 XXXZ= -42.9814 YYYX= 6.4195 YYYZ= -34.5954 ZZZX= -14.7110 ZZZY= 3.5200 XXYY= -565.7340 XXZZ= -435.0496 YYZZ= -289.2309 XXYZ= 2.5813 YYXZ= 1.2436 ZZXY= 18.0221 N-N= 7.961853381319D+02 E-N=-3.115987721807D+03 KE= 6.477468618986D+02 Exact polarizability: 128.113 1.620 115.146 -7.000 14.526 101.887 Approx polarizability: 110.423 -3.382 107.236 -7.218 15.037 100.928 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001251 -0.000004624 0.000001257 2 8 -0.000002051 -0.000010051 0.000022581 3 1 0.000009105 0.000004746 -0.000007081 4 1 0.000004640 -0.000006292 0.000000667 5 6 -0.000000045 -0.000002218 0.000003247 6 1 0.000000215 -0.000000266 0.000001956 7 1 -0.000000434 0.000001481 0.000000929 8 1 -0.000004054 0.000015802 -0.000013313 9 6 -0.000007208 -0.000000785 0.000002974 10 7 -0.000002867 0.000012379 -0.000012585 11 1 -0.000000439 -0.000002344 0.000004257 12 6 -0.000003313 0.000013017 0.000014353 13 1 -0.000002344 -0.000006150 0.000004124 14 1 0.000001644 -0.000026049 -0.000011654 15 1 0.000000306 0.000000332 0.000001445 16 8 -0.000000636 0.000002567 0.000000622 17 1 0.000000947 0.000000098 0.000004469 18 6 0.000001629 -0.000003254 -0.000003926 19 1 0.000000194 0.000002761 0.000003444 20 1 -0.000000046 0.000002250 0.000003061 21 1 0.000000044 0.000002483 0.000004516 22 8 -0.000003469 -0.000002237 -0.000001780 23 8 0.000006773 0.000001584 0.000000673 24 1 -0.000001303 0.000005126 0.000001215 25 7 0.000001494 0.000000529 -0.000011537 26 1 -0.000001283 -0.000004385 0.000000562 27 6 0.000002089 0.000003130 -0.000006570 28 1 -0.000000281 -0.000000355 -0.000003486 29 1 -0.000000071 0.000000962 -0.000001726 30 1 -0.000000490 -0.000000238 -0.000002693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026049 RMS 0.000006189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099473 RMS 0.000022058 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -3.55D-06 DEPred=-3.47D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 4.2426D-01 2.2086D-01 Trust test= 1.02D+00 RLast= 7.36D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00015 0.00082 0.00110 0.00141 0.00183 Eigenvalues --- 0.00255 0.00297 0.00480 0.00547 0.00614 Eigenvalues --- 0.00778 0.00803 0.01364 0.01716 0.01780 Eigenvalues --- 0.02162 0.02330 0.02536 0.02737 0.03120 Eigenvalues --- 0.03264 0.03751 0.04004 0.04770 0.04944 Eigenvalues --- 0.05084 0.05386 0.05437 0.05563 0.05583 Eigenvalues --- 0.06069 0.06172 0.06729 0.09117 0.10385 Eigenvalues --- 0.11322 0.12385 0.12451 0.12956 0.13015 Eigenvalues --- 0.13308 0.13368 0.13771 0.13902 0.14045 Eigenvalues --- 0.14836 0.17524 0.17574 0.17780 0.18042 Eigenvalues --- 0.20548 0.22271 0.24308 0.26895 0.27525 Eigenvalues --- 0.29768 0.32495 0.33370 0.33574 0.33982 Eigenvalues --- 0.34196 0.34277 0.34427 0.34442 0.34815 Eigenvalues --- 0.34875 0.35227 0.35514 0.35559 0.37258 Eigenvalues --- 0.38564 0.39038 0.42473 0.43400 0.45209 Eigenvalues --- 0.45759 0.47160 0.50203 0.52657 0.55691 Eigenvalues --- 0.77971 0.83041 1.39916 2.71175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-3.22929393D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84032 0.15944 0.00024 Iteration 1 RMS(Cart)= 0.00232431 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84197 0.00000 -0.00002 0.00002 0.00000 2.84198 R2 2.52930 -0.00001 -0.00002 -0.00001 -0.00002 2.52927 R3 2.34532 0.00000 0.00001 -0.00000 0.00001 2.34533 R4 1.85749 -0.00000 -0.00001 0.00007 0.00006 1.85755 R5 1.81143 0.00000 0.00002 -0.00000 0.00001 1.81144 R6 3.48436 -0.00001 -0.00007 -0.00091 -0.00098 3.48338 R7 2.05535 -0.00000 0.00000 -0.00000 0.00000 2.05535 R8 2.06442 0.00000 -0.00002 0.00000 -0.00001 2.06440 R9 2.06399 0.00002 0.00003 0.00002 0.00005 2.06404 R10 2.83827 0.00000 -0.00000 0.00001 0.00001 2.83828 R11 2.47330 0.00001 0.00001 -0.00002 -0.00001 2.47329 R12 2.31118 -0.00001 -0.00000 0.00001 0.00001 2.31119 R13 1.92404 -0.00000 -0.00000 -0.00001 -0.00001 1.92403 R14 2.74048 -0.00001 -0.00002 0.00003 0.00001 2.74050 R15 2.05891 -0.00000 -0.00001 -0.00001 -0.00002 2.05889 R16 2.06761 -0.00001 -0.00003 -0.00001 -0.00004 2.06757 R17 2.06296 0.00000 0.00003 0.00001 0.00004 2.06300 R18 2.99767 0.00001 0.00005 -0.00020 -0.00014 2.99752 R19 1.90574 0.00001 -0.00001 0.00003 0.00002 1.90576 R20 2.05497 0.00000 0.00001 0.00001 0.00001 2.05498 R21 2.06235 -0.00000 -0.00004 -0.00000 -0.00004 2.06231 R22 2.06378 -0.00000 0.00003 -0.00000 0.00003 2.06381 R23 3.92547 -0.00001 0.00086 -0.00067 0.00020 3.92567 R24 1.91597 -0.00000 -0.00001 -0.00001 -0.00002 1.91595 R25 1.92117 -0.00001 -0.00001 0.00001 0.00000 1.92117 R26 2.76646 -0.00000 -0.00001 0.00001 -0.00001 2.76645 R27 2.06371 0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06300 -0.00000 0.00001 0.00001 0.00001 2.06301 R29 2.07297 -0.00000 0.00000 -0.00001 -0.00001 2.07296 A1 2.05895 -0.00003 -0.00003 -0.00005 -0.00008 2.05887 A2 2.10185 -0.00001 0.00002 0.00001 0.00003 2.10189 A3 2.12235 0.00003 0.00001 0.00004 0.00005 2.12240 A4 1.80877 -0.00000 -0.00012 0.00003 -0.00009 1.80868 A5 1.89669 0.00000 0.00002 0.00002 0.00003 1.89672 A6 1.94065 0.00000 0.00015 -0.00005 0.00010 1.94075 A7 1.90095 -0.00001 -0.00019 0.00003 -0.00016 1.90079 A8 1.91308 0.00000 0.00006 -0.00001 0.00004 1.91313 A9 1.91645 0.00000 -0.00006 0.00005 -0.00001 1.91644 A10 1.89597 0.00001 0.00002 -0.00003 -0.00001 1.89596 A11 1.97626 -0.00001 0.00004 0.00001 0.00006 1.97632 A12 2.14431 -0.00002 -0.00003 -0.00004 -0.00007 2.14424 A13 2.16261 0.00004 -0.00002 0.00003 0.00001 2.16262 A14 2.00469 0.00001 0.00010 0.00005 0.00015 2.00484 A15 2.17469 -0.00003 -0.00004 -0.00011 -0.00015 2.17454 A16 2.05981 0.00002 0.00013 0.00007 0.00020 2.06001 A17 1.89065 0.00001 -0.00002 0.00002 -0.00000 1.89065 A18 1.93643 -0.00003 0.00009 -0.00029 -0.00020 1.93623 A19 1.94230 -0.00000 0.00008 0.00001 0.00009 1.94238 A20 1.90679 0.00002 -0.00010 0.00020 0.00010 1.90689 A21 1.88153 -0.00000 0.00000 -0.00003 -0.00003 1.88150 A22 1.90502 0.00000 -0.00005 0.00010 0.00005 1.90507 A23 2.20471 0.00007 -0.00011 0.00004 -0.00008 2.20463 A24 1.92212 -0.00000 -0.00003 -0.00002 -0.00005 1.92208 A25 1.91387 0.00000 0.00023 0.00001 0.00024 1.91411 A26 1.90670 0.00000 -0.00020 0.00001 -0.00018 1.90652 A27 1.92493 -0.00000 0.00016 -0.00001 0.00015 1.92508 A28 1.91973 -0.00000 -0.00020 -0.00001 -0.00021 1.91951 A29 1.87586 0.00000 0.00004 0.00001 0.00005 1.87592 A30 1.94851 0.00007 -0.00005 0.00004 -0.00001 1.94850 A31 2.17128 0.00000 -0.00158 -0.00036 -0.00194 2.16934 A32 1.85159 0.00003 0.00087 0.00103 0.00189 1.85349 A33 1.91520 -0.00004 0.00001 -0.00047 -0.00046 1.91474 A34 1.99969 0.00001 -0.00083 -0.00055 -0.00138 1.99830 A35 1.85927 0.00001 0.00011 0.00003 0.00014 1.85941 A36 1.91553 -0.00003 0.00001 0.00002 0.00004 1.91556 A37 1.91654 0.00003 -0.00009 0.00002 -0.00007 1.91646 A38 1.91251 -0.00000 0.00001 -0.00001 -0.00001 1.91251 A39 1.90686 0.00000 -0.00003 -0.00001 -0.00004 1.90682 A40 1.98884 -0.00000 0.00002 -0.00002 0.00001 1.98885 A41 1.87621 0.00000 -0.00000 -0.00001 -0.00001 1.87620 A42 1.89091 0.00000 0.00002 0.00001 0.00002 1.89094 A43 1.88513 0.00000 -0.00001 0.00004 0.00002 1.88516 A44 3.15577 -0.00005 -0.00015 -0.00062 -0.00077 3.15500 A45 3.21750 -0.00001 0.00011 -0.00009 0.00002 3.21752 A46 3.00812 -0.00010 -0.00004 0.00106 0.00102 3.00914 A47 3.09782 0.00002 -0.00003 0.00094 0.00090 3.09873 A48 3.23690 0.00010 -0.00016 0.00015 -0.00001 3.23689 A49 3.04880 0.00001 -0.00098 -0.00036 -0.00134 3.04746 D1 -3.07246 -0.00000 0.00117 -0.00036 0.00081 -3.07165 D2 -0.96531 0.00000 0.00134 -0.00039 0.00095 -0.96436 D3 1.12340 0.00000 0.00134 -0.00044 0.00090 1.12429 D4 0.06034 0.00000 0.00137 -0.00036 0.00100 0.06134 D5 2.16749 0.00001 0.00154 -0.00040 0.00114 2.16862 D6 -2.02699 0.00001 0.00153 -0.00045 0.00109 -2.02591 D7 -3.03178 0.00001 -0.00001 -0.00007 -0.00008 -3.03186 D8 -0.21212 0.00002 0.00069 -0.00004 0.00065 -0.21147 D9 0.11872 0.00001 -0.00021 -0.00006 -0.00027 0.11845 D10 2.93838 0.00001 0.00049 -0.00003 0.00045 2.93883 D11 -3.09600 -0.00003 0.00071 -0.00025 0.00046 -3.09554 D12 0.03648 -0.00002 0.00091 -0.00026 0.00065 0.03713 D13 1.23008 0.00001 0.00123 -0.00184 -0.00060 1.22948 D14 -0.76465 -0.00000 0.00065 -0.00233 -0.00168 -0.76633 D15 -2.93942 0.00000 0.00141 -0.00129 0.00012 -2.93929 D16 -3.07987 -0.00000 0.00319 -0.00014 0.00305 -3.07682 D17 -0.95858 -0.00000 0.00352 -0.00016 0.00336 -0.95521 D18 1.09307 -0.00000 0.00359 -0.00013 0.00346 1.09653 D19 0.06641 0.00000 0.00347 -0.00014 0.00333 0.06974 D20 2.18771 0.00000 0.00380 -0.00016 0.00364 2.19135 D21 -2.04383 0.00001 0.00386 -0.00012 0.00374 -2.04009 D22 -3.11502 0.00004 0.00021 -0.00001 0.00021 -3.11481 D23 0.02182 0.00003 -0.00006 -0.00001 -0.00007 0.02175 D24 1.77197 0.00005 0.00071 0.00001 0.00072 1.77269 D25 -1.36442 0.00006 0.00101 0.00001 0.00103 -1.36340 D26 3.05513 -0.00000 0.00198 0.00073 0.00271 3.05784 D27 -1.13514 0.00001 0.00189 0.00082 0.00271 -1.13243 D28 0.98969 -0.00000 0.00195 0.00075 0.00270 0.99239 D29 -0.41769 0.00000 0.00269 0.00076 0.00345 -0.41424 D30 1.67523 0.00002 0.00260 0.00085 0.00345 1.67868 D31 -2.48312 0.00000 0.00266 0.00078 0.00343 -2.47969 D32 -0.28549 -0.00002 -0.00094 0.00021 -0.00073 -0.28622 D33 1.37471 0.00003 0.00057 0.00124 0.00181 1.37652 D34 -0.63545 0.00005 -0.00087 0.00002 -0.00085 -0.63630 D35 -2.75736 0.00001 -0.00078 0.00045 -0.00033 -2.75769 D36 -0.97239 -0.00002 -0.00055 -0.00147 -0.00202 -0.97440 D37 1.07898 -0.00002 -0.00057 -0.00148 -0.00205 1.07693 D38 -3.09410 -0.00002 -0.00059 -0.00145 -0.00205 -3.09614 D39 1.10816 0.00000 0.00002 -0.00050 -0.00047 1.10768 D40 -3.12365 0.00000 0.00000 -0.00052 -0.00051 -3.12417 D41 -1.01355 0.00000 -0.00002 -0.00049 -0.00050 -1.01405 D42 -3.13676 0.00001 0.00012 -0.00044 -0.00032 -3.13709 D43 -1.08539 0.00001 0.00010 -0.00046 -0.00036 -1.08575 D44 1.02471 0.00001 0.00008 -0.00043 -0.00035 1.02436 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009194 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-1.467428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192953 -1.541029 0.105790 2 8 0 -2.302258 0.736599 -1.642015 3 1 0 -1.571823 1.290191 -1.286711 4 1 0 -1.846724 0.031021 -2.104083 5 6 0 -2.602223 -2.046271 -0.037148 6 1 0 -2.610117 -2.855166 -0.764191 7 1 0 -2.991045 -2.407592 0.917672 8 1 0 -3.237524 -1.229081 -0.385841 9 6 0 2.590230 -0.372423 0.072962 10 7 0 -0.955855 -0.592869 1.020218 11 1 0 -0.010788 -0.214236 1.009285 12 6 0 -1.984627 0.162273 1.709050 13 1 0 -1.503670 0.797665 2.452020 14 1 0 -2.545875 0.787677 1.008374 15 1 0 -2.677478 -0.498667 2.233364 16 8 0 -0.284477 -2.003777 -0.601922 17 1 0 1.252416 -1.618184 -0.528607 18 6 0 4.064751 -0.091954 0.018278 19 1 0 4.300493 0.788236 0.611777 20 1 0 4.617250 -0.957255 0.388412 21 1 0 4.362379 0.067602 -1.020322 22 8 0 2.248933 -1.466363 -0.559330 23 8 0 1.796696 0.358501 0.649027 24 1 0 0.228925 2.764411 -1.515638 25 7 0 -0.166620 2.324525 -0.692233 26 1 0 0.559668 1.726943 -0.306285 27 6 0 -0.537983 3.348647 0.285723 28 1 0 -1.321335 3.985431 -0.130778 29 1 0 -0.946215 2.865502 1.175514 30 1 0 0.296252 3.988107 0.599524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.077819 0.000000 3 H 3.177799 0.982975 0.000000 4 H 2.789676 0.958572 1.526164 0.000000 5 C 1.503909 3.226445 3.708788 3.026242 0.000000 6 H 2.119476 3.710274 4.305237 3.272332 1.087642 7 H 2.154813 4.112465 4.532890 4.048124 1.092436 8 H 2.125861 2.513284 3.151644 2.544511 1.092243 9 C 3.959696 5.301652 4.683554 4.958715 5.456690 10 N 1.338433 3.266156 3.040929 3.308193 2.437402 11 H 1.993539 3.631021 3.157805 3.622688 3.341692 12 C 2.469500 3.414730 3.227567 3.817883 2.882412 13 H 3.327286 4.171641 3.771649 4.632872 3.935828 14 H 2.840410 2.662052 2.543367 3.278525 3.021183 15 H 2.795873 4.084756 4.100416 4.447939 2.748811 16 O 1.241096 3.558496 3.602279 2.972793 2.385942 17 H 2.527497 4.406857 4.124281 3.847943 3.909352 18 C 5.454441 6.631883 5.948469 6.282123 6.947731 19 H 5.988276 6.977003 6.191955 6.762954 7.490195 20 H 5.846292 7.407521 6.794238 6.998012 7.313539 21 H 5.892158 6.726919 6.064687 6.303081 7.344438 22 O 3.506357 5.170937 4.767163 4.626318 4.913520 23 O 3.583479 4.710972 3.995253 4.578358 5.060064 24 H 4.815348 3.245748 2.338466 3.482242 5.774426 25 N 4.078321 2.825693 1.843324 3.174308 5.046301 26 H 3.731102 3.309921 2.386470 3.449485 4.930226 27 C 4.936627 3.694811 2.789016 4.293089 5.785366 28 H 5.533010 3.714963 2.943339 4.450542 6.166917 29 H 4.541223 3.782797 2.989238 4.427297 5.323385 30 H 5.747421 4.727479 3.785015 5.249797 6.724599 6 7 8 9 10 6 H 0.000000 7 H 1.781598 0.000000 8 H 1.783519 1.774482 0.000000 9 C 5.823097 6.000506 5.908222 0.000000 10 N 3.322452 2.728687 2.754593 3.677038 0.000000 11 H 4.108070 3.701504 3.658977 2.768939 1.018152 12 C 3.951342 2.871126 2.809660 4.887945 1.450208 13 H 4.991133 3.852295 3.894535 4.877402 2.069720 14 H 4.051718 3.227405 2.547455 5.347935 2.105757 15 H 3.813524 2.339523 2.776219 5.694912 2.108218 16 O 2.481894 3.130134 3.060609 3.373533 2.252276 17 H 4.062609 4.552126 4.509030 1.924461 2.885584 18 C 7.266462 7.480330 7.401324 1.501954 5.144053 19 H 7.932478 7.967020 7.866798 2.135989 5.450089 20 H 7.560781 7.763359 7.897521 2.133154 5.620628 21 H 7.564647 7.997202 7.735792 2.128239 5.734425 22 O 5.057778 5.524927 5.494326 1.308809 3.678129 23 O 5.634257 5.535874 5.379102 1.223028 2.935886 24 H 6.340701 6.560398 5.407466 4.235463 4.370995 25 N 5.727570 5.741263 4.706638 3.931829 3.473696 26 H 5.590433 5.585697 4.812803 2.945225 3.072124 27 C 6.624451 6.288971 5.356688 4.865938 4.031085 28 H 6.989702 6.690136 5.561293 5.859415 4.734891 29 H 6.265547 5.661567 4.945052 4.919983 3.461869 30 H 7.558908 7.198091 6.377898 4.955182 4.767609 11 12 13 14 15 11 H 0.000000 12 C 2.127786 0.000000 13 H 2.309572 1.089516 0.000000 14 H 2.725894 1.094110 1.780563 0.000000 15 H 2.947966 1.091690 1.762416 1.781179 0.000000 16 O 2.423500 3.594840 4.319846 3.936901 4.003830 17 H 2.435543 4.319212 4.724032 4.751578 4.932126 18 C 4.196078 6.286360 6.141811 6.741989 7.108422 19 H 4.444110 6.410817 6.088916 6.857846 7.278581 20 H 4.728245 6.825117 6.693571 7.398615 7.538382 21 H 4.829423 6.909625 6.855704 7.235889 7.776034 22 O 3.022369 5.071591 5.317526 5.525267 5.745006 23 O 1.929978 3.931992 3.786300 4.378498 4.823183 24 H 3.912166 4.697824 4.755238 4.240004 5.757592 25 N 3.060189 3.707647 3.742370 3.303759 4.778486 26 H 2.413363 3.603222 3.567797 3.500707 4.677849 27 C 3.673637 3.777779 3.483231 3.333530 4.813788 28 H 4.544720 4.294352 4.106817 3.608712 5.247421 29 H 3.222956 2.944556 2.493226 2.627586 3.928607 30 H 4.233423 4.590258 4.104922 4.299721 5.625268 16 17 18 19 20 16 O 0.000000 17 H 1.586222 0.000000 18 C 4.791190 3.246180 0.000000 19 H 5.503667 4.047481 1.087451 0.000000 20 H 5.109100 3.549628 1.091329 1.788005 0.000000 21 H 5.104796 3.571488 1.092122 1.785186 1.760632 22 O 2.590134 1.008484 2.349431 3.265517 2.601217 23 O 3.387700 2.364391 2.396837 2.540681 3.123245 24 H 4.882015 4.607483 5.022477 5.000883 6.060825 25 N 4.330848 4.193494 4.924297 4.900584 5.901126 26 H 3.836437 3.423331 3.962238 3.964566 4.914417 27 C 5.431447 5.342104 5.752775 5.483874 6.717720 28 H 6.096528 6.179236 6.757012 6.509869 7.743803 29 H 5.225615 5.276500 5.932582 5.671048 6.795965 30 H 6.138680 5.798054 5.584472 5.125746 6.570555 21 22 23 24 25 21 H 0.000000 22 O 2.651832 0.000000 23 O 3.074748 2.234898 0.000000 24 H 4.960197 4.784810 3.596121 0.000000 25 N 5.070816 4.497042 3.085262 1.013880 0.000000 26 H 4.209972 3.621443 2.077376 1.627349 1.016639 27 C 6.040245 5.627196 3.810996 2.043130 1.463945 28 H 6.960263 6.530890 4.846115 2.410815 2.099334 29 H 6.389922 5.655414 3.753106 2.938277 2.094971 30 H 5.876023 5.908227 3.927827 2.444560 2.156477 26 27 28 29 30 26 H 0.000000 27 C 2.045785 0.000000 28 H 2.944443 1.092066 0.000000 29 H 2.399944 1.091700 1.761067 0.000000 30 H 2.450050 1.096964 1.774806 1.770800 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195102 -1.532746 0.102284 2 8 0 -2.291323 0.733677 -1.668195 3 1 0 -1.563923 1.289730 -1.310515 4 1 0 -1.831890 0.025462 -2.122301 5 6 0 -2.603016 -2.039422 -0.048715 6 1 0 -2.604861 -2.852763 -0.770823 7 1 0 -2.999267 -2.395039 0.905192 8 1 0 -3.235822 -1.224642 -0.407439 9 6 0 2.587809 -0.362842 0.092272 10 7 0 -0.965596 -0.578903 1.012730 11 1 0 -0.020606 -0.199964 1.006965 12 6 0 -2.000064 0.180035 1.688742 13 1 0 -1.525236 0.820163 2.431589 14 1 0 -2.555961 0.800904 0.979817 15 1 0 -2.696815 -0.477957 2.211593 16 8 0 -0.280881 -1.999459 -0.595354 17 1 0 1.255246 -1.612806 -0.512228 18 6 0 4.062617 -0.082120 0.047555 19 1 0 4.293336 0.801786 0.637493 20 1 0 4.612471 -0.944913 0.427357 21 1 0 4.368412 0.071185 -0.989613 22 8 0 2.251922 -1.460775 -0.535983 23 8 0 1.789474 0.371281 0.657535 24 1 0 0.238062 2.763243 -1.534203 25 7 0 -0.163843 2.328255 -0.711276 26 1 0 0.559574 1.733342 -0.315926 27 6 0 -0.543309 3.358203 0.257406 28 1 0 -1.323560 3.992107 -0.169189 29 1 0 -0.958411 2.880359 1.146881 30 1 0 0.288186 3.999912 0.573880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8103647 0.5510780 0.4041166 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.2302077466 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.2105190562 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000285 -0.000007 0.000389 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2232 2226. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2238 1704. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941671650 A.U. after 12 cycles NFock= 12 Conv=0.64D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.77D+00 3.26D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.62D-02 3.19D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.31D-04 2.92D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.04D-06 1.94D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.61D-08 1.16D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.79D-11 1.19D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.38D-13 8.55D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.43D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 115.04 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27209 -19.23639 -19.22045 -19.20171 -14.45142 Alpha occ. eigenvalues -- -14.41787 -10.42425 -10.39515 -10.31509 -10.30126 Alpha occ. eigenvalues -- -10.29015 -10.28043 -1.21059 -1.14983 -1.11667 Alpha occ. eigenvalues -- -1.07427 -1.02826 -0.98602 -0.85661 -0.84242 Alpha occ. eigenvalues -- -0.80471 -0.76251 -0.70772 -0.67313 -0.61279 Alpha occ. eigenvalues -- -0.58740 -0.58585 -0.58204 -0.57276 -0.56775 Alpha occ. eigenvalues -- -0.56271 -0.55969 -0.53232 -0.50631 -0.50309 Alpha occ. eigenvalues -- -0.49794 -0.49511 -0.48418 -0.48086 -0.47702 Alpha occ. eigenvalues -- -0.46313 -0.46120 -0.45442 -0.44190 -0.40511 Alpha occ. eigenvalues -- -0.37404 -0.36683 -0.35363 -0.34215 -0.33683 Alpha virt. eigenvalues -- 0.07790 0.09266 0.11013 0.13219 0.13856 Alpha virt. eigenvalues -- 0.14556 0.16608 0.17510 0.18022 0.18952 Alpha virt. eigenvalues -- 0.19775 0.19934 0.20382 0.21662 0.22526 Alpha virt. eigenvalues -- 0.23282 0.24203 0.25062 0.26521 0.27033 Alpha virt. eigenvalues -- 0.28459 0.28973 0.31251 0.33159 0.34879 Alpha virt. eigenvalues -- 0.36311 0.37291 0.38552 0.39181 0.39441 Alpha virt. eigenvalues -- 0.40588 0.41742 0.42163 0.42623 0.43363 Alpha virt. eigenvalues -- 0.45944 0.48268 0.48522 0.49154 0.50085 Alpha virt. eigenvalues -- 0.51440 0.51971 0.53841 0.54886 0.56164 Alpha virt. eigenvalues -- 0.57169 0.57192 0.58606 0.60640 0.62447 Alpha virt. eigenvalues -- 0.63895 0.64448 0.65243 0.65624 0.66140 Alpha virt. eigenvalues -- 0.66677 0.66919 0.67733 0.68555 0.69300 Alpha virt. eigenvalues -- 0.69795 0.70897 0.72011 0.73474 0.75004 Alpha virt. eigenvalues -- 0.76757 0.78073 0.81787 0.83065 0.85073 Alpha virt. eigenvalues -- 0.85703 0.86616 0.88203 0.89904 0.91618 Alpha virt. eigenvalues -- 0.93254 0.95600 0.95686 0.98270 0.99905 Alpha virt. eigenvalues -- 1.03020 1.04494 1.07192 1.09796 1.10484 Alpha virt. eigenvalues -- 1.11587 1.14082 1.14400 1.15800 1.18038 Alpha virt. eigenvalues -- 1.20472 1.21615 1.23963 1.26010 1.28536 Alpha virt. eigenvalues -- 1.29835 1.33836 1.34346 1.36665 1.39086 Alpha virt. eigenvalues -- 1.40145 1.42105 1.43969 1.47887 1.48636 Alpha virt. eigenvalues -- 1.49384 1.50174 1.51169 1.52130 1.52462 Alpha virt. eigenvalues -- 1.53489 1.54715 1.55373 1.55970 1.56705 Alpha virt. eigenvalues -- 1.57296 1.57606 1.58220 1.59455 1.60449 Alpha virt. eigenvalues -- 1.61222 1.61674 1.63156 1.63327 1.64203 Alpha virt. eigenvalues -- 1.66503 1.68758 1.70266 1.71569 1.72897 Alpha virt. eigenvalues -- 1.75663 1.78853 1.79555 1.81516 1.82000 Alpha virt. eigenvalues -- 1.82967 1.84373 1.85441 1.86439 1.87877 Alpha virt. eigenvalues -- 1.90185 1.90707 1.91536 1.93115 1.94567 Alpha virt. eigenvalues -- 1.96500 1.97021 2.01868 2.06662 2.09394 Alpha virt. eigenvalues -- 2.10193 2.12395 2.13249 2.14377 2.16574 Alpha virt. eigenvalues -- 2.17091 2.18838 2.23630 2.24725 2.27354 Alpha virt. eigenvalues -- 2.29232 2.30032 2.35851 2.36354 2.38808 Alpha virt. eigenvalues -- 2.40791 2.42033 2.43124 2.44745 2.45006 Alpha virt. eigenvalues -- 2.46888 2.48955 2.49157 2.51576 2.52192 Alpha virt. eigenvalues -- 2.52511 2.53907 2.55149 2.56323 2.57767 Alpha virt. eigenvalues -- 2.58775 2.59822 2.60956 2.61341 2.62551 Alpha virt. eigenvalues -- 2.63621 2.64148 2.65222 2.65872 2.67346 Alpha virt. eigenvalues -- 2.69249 2.72654 2.72997 2.73542 2.74805 Alpha virt. eigenvalues -- 2.79442 2.84391 2.85106 2.87758 2.89387 Alpha virt. eigenvalues -- 2.92490 2.93998 2.94892 2.95525 2.97967 Alpha virt. eigenvalues -- 3.00015 3.02020 3.05921 3.09776 3.12068 Alpha virt. eigenvalues -- 3.13509 3.15028 3.19827 3.21162 3.25786 Alpha virt. eigenvalues -- 3.27671 3.29159 3.30960 3.31128 3.36539 Alpha virt. eigenvalues -- 3.37514 3.40210 3.43398 3.44950 3.51113 Alpha virt. eigenvalues -- 3.55700 3.59923 3.70265 3.73887 3.76416 Alpha virt. eigenvalues -- 3.83540 3.85705 3.87099 3.87758 3.88455 Alpha virt. eigenvalues -- 3.89901 3.90871 3.94660 3.96207 3.98775 Alpha virt. eigenvalues -- 3.99510 4.06403 4.10308 4.23099 4.24456 Alpha virt. eigenvalues -- 4.26435 4.82668 4.91884 4.92859 4.94189 Alpha virt. eigenvalues -- 5.01863 5.07573 5.08568 5.12208 5.20541 Alpha virt. eigenvalues -- 5.24443 5.37574 5.44134 5.71342 5.78221 Alpha virt. eigenvalues -- 5.85410 5.96824 23.88712 23.93172 24.01612 Alpha virt. eigenvalues -- 24.02859 24.04716 24.06933 35.70652 35.73282 Alpha virt. eigenvalues -- 50.00267 50.05455 50.11222 50.12823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582160 0.021895 -0.002190 0.000833 0.319745 -0.026386 2 O 0.021895 7.895536 0.317686 0.319460 -0.013010 -0.000151 3 H -0.002190 0.317686 0.388576 -0.037117 0.000869 0.000006 4 H 0.000833 0.319460 -0.037117 0.468268 0.000701 0.000353 5 C 0.319745 -0.013010 0.000869 0.000701 5.089876 0.388348 6 H -0.026386 -0.000151 0.000006 0.000353 0.388348 0.502676 7 H -0.032411 0.000398 -0.000088 0.000161 0.392415 -0.015586 8 H -0.018660 0.025228 -0.001524 -0.005616 0.374567 -0.015226 9 C 0.003455 -0.000015 0.000055 -0.000011 0.000100 -0.000013 10 N 0.361835 -0.005135 0.003820 -0.001517 -0.096473 0.006917 11 H -0.032173 -0.000372 0.000645 0.000298 0.006317 -0.000305 12 C -0.051853 -0.004746 -0.000414 0.000612 -0.001076 0.000264 13 H 0.004778 0.000162 -0.000112 -0.000034 -0.000224 0.000016 14 H -0.000256 0.017259 -0.003769 -0.000853 -0.005789 -0.000100 15 H -0.009831 0.000038 0.000222 -0.000069 0.004435 0.000251 16 O 0.555437 -0.001712 -0.000262 0.005005 -0.078754 0.009780 17 H -0.011941 -0.000037 0.000067 0.000024 0.002202 0.000061 18 C 0.000072 -0.000000 0.000001 -0.000001 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.000995 0.000001 -0.000004 0.000015 -0.000133 0.000015 23 O 0.000469 -0.000001 -0.000058 -0.000004 0.000020 0.000005 24 H -0.000078 0.001629 -0.004116 0.000090 0.000006 -0.000000 25 N -0.000198 -0.030595 0.067502 0.003702 0.000025 0.000000 26 H 0.001914 0.001743 -0.004630 0.000085 -0.000045 0.000003 27 C -0.000059 0.000909 -0.006274 -0.000018 0.000003 -0.000000 28 H -0.000012 0.000616 -0.002336 -0.000007 0.000001 -0.000000 29 H 0.000100 0.000166 -0.002487 0.000037 0.000005 0.000000 30 H -0.000007 -0.000098 0.001655 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032411 -0.018660 0.003455 0.361835 -0.032173 -0.051853 2 O 0.000398 0.025228 -0.000015 -0.005135 -0.000372 -0.004746 3 H -0.000088 -0.001524 0.000055 0.003820 0.000645 -0.000414 4 H 0.000161 -0.005616 -0.000011 -0.001517 0.000298 0.000612 5 C 0.392415 0.374567 0.000100 -0.096473 0.006317 -0.001076 6 H -0.015586 -0.015226 -0.000013 0.006917 -0.000305 0.000264 7 H 0.521491 -0.016460 0.000000 0.001089 -0.000216 -0.003952 8 H -0.016460 0.497387 0.000002 -0.003513 -0.000255 -0.000677 9 C 0.000000 0.000002 4.528698 -0.001023 -0.004397 0.000137 10 N 0.001089 -0.003513 -0.001023 6.703121 0.350938 0.281963 11 H -0.000216 -0.000255 -0.004397 0.350938 0.402867 -0.027930 12 C -0.003952 -0.000677 0.000137 0.281963 -0.027930 4.808467 13 H 0.000054 0.000358 -0.000008 -0.019041 -0.010988 0.402371 14 H 0.000331 0.004265 0.000005 -0.050386 0.002721 0.407235 15 H 0.001683 -0.002074 -0.000009 -0.028409 0.003168 0.407697 16 O 0.001310 0.000510 0.002316 -0.094266 0.000960 0.002664 17 H -0.000153 -0.000123 -0.027293 -0.001676 0.005924 -0.000158 18 C 0.000000 0.000000 0.338858 -0.000122 0.001732 0.000001 19 H -0.000000 -0.000000 -0.037096 0.000007 -0.000057 -0.000000 20 H -0.000000 -0.000000 -0.027429 0.000009 -0.000197 0.000000 21 H -0.000000 -0.000000 -0.024271 0.000004 -0.000021 0.000000 22 O 0.000007 0.000005 0.376886 0.000752 -0.002033 -0.000005 23 O 0.000001 0.000005 0.548752 -0.019440 0.049003 -0.000062 24 H -0.000000 -0.000013 0.000124 0.000022 -0.000098 0.000023 25 N 0.000001 0.000137 0.000069 0.000469 0.001044 0.000382 26 H 0.000009 -0.000044 -0.001171 0.000396 -0.002865 -0.000770 27 C -0.000001 0.000001 0.000051 -0.000342 0.000272 -0.000967 28 H -0.000000 -0.000001 -0.000004 -0.000007 -0.000046 0.000023 29 H 0.000003 -0.000037 0.000013 0.000280 -0.000342 0.000291 30 H -0.000000 0.000002 0.000019 -0.000027 0.000132 0.000111 13 14 15 16 17 18 1 C 0.004778 -0.000256 -0.009831 0.555437 -0.011941 0.000072 2 O 0.000162 0.017259 0.000038 -0.001712 -0.000037 -0.000000 3 H -0.000112 -0.003769 0.000222 -0.000262 0.000067 0.000001 4 H -0.000034 -0.000853 -0.000069 0.005005 0.000024 -0.000001 5 C -0.000224 -0.005789 0.004435 -0.078754 0.002202 0.000001 6 H 0.000016 -0.000100 0.000251 0.009780 0.000061 -0.000000 7 H 0.000054 0.000331 0.001683 0.001310 -0.000153 0.000000 8 H 0.000358 0.004265 -0.002074 0.000510 -0.000123 0.000000 9 C -0.000008 0.000005 -0.000009 0.002316 -0.027293 0.338858 10 N -0.019041 -0.050386 -0.028409 -0.094266 -0.001676 -0.000122 11 H -0.010988 0.002721 0.003168 0.000960 0.005924 0.001732 12 C 0.402371 0.407235 0.407697 0.002664 -0.000158 0.000001 13 H 0.527133 -0.025485 -0.020949 -0.000235 -0.000008 -0.000004 14 H -0.025485 0.540831 -0.033468 0.000204 -0.000006 -0.000000 15 H -0.020949 -0.033468 0.542593 -0.000098 -0.000006 -0.000000 16 O -0.000235 0.000204 -0.000098 8.024238 0.087571 0.000051 17 H -0.000008 -0.000006 -0.000006 0.087571 0.335481 0.005140 18 C -0.000004 -0.000000 -0.000000 0.000051 0.005140 4.970991 19 H 0.000001 0.000000 0.000000 0.000013 -0.000280 0.395720 20 H -0.000000 0.000000 0.000000 0.000006 -0.000117 0.391518 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000229 0.389766 22 O 0.000005 0.000000 0.000001 -0.035182 0.296260 -0.087649 23 O 0.000135 -0.000072 -0.000054 -0.001333 0.005301 -0.071722 24 H 0.000002 -0.000069 -0.000001 -0.000002 0.000006 0.000029 25 N -0.000219 -0.000263 0.000071 -0.000032 0.000057 -0.000048 26 H 0.000243 -0.000184 0.000038 0.000011 -0.000097 -0.000314 27 C -0.000567 0.000585 0.000051 0.000001 -0.000006 0.000004 28 H 0.000015 0.000184 -0.000015 0.000000 -0.000000 -0.000000 29 H 0.002341 -0.001797 0.000189 -0.000002 0.000001 0.000003 30 H -0.000050 0.000087 -0.000003 0.000000 -0.000000 -0.000006 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.000995 0.000469 -0.000078 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001629 3 H -0.000001 -0.000000 -0.000000 -0.000004 -0.000058 -0.004116 4 H -0.000000 -0.000000 -0.000000 0.000015 -0.000004 0.000090 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000020 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000013 9 C -0.037096 -0.027429 -0.024271 0.376886 0.548752 0.000124 10 N 0.000007 0.000009 0.000004 0.000752 -0.019440 0.000022 11 H -0.000057 -0.000197 -0.000021 -0.002033 0.049003 -0.000098 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000062 0.000023 13 H 0.000001 -0.000000 0.000000 0.000005 0.000135 0.000002 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000072 -0.000069 15 H 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035182 -0.001333 -0.000002 17 H -0.000280 -0.000117 -0.000229 0.296260 0.005301 0.000006 18 C 0.395720 0.391518 0.389766 -0.087649 -0.071722 0.000029 19 H 0.514938 -0.016459 -0.015395 0.004533 0.008670 -0.000002 20 H -0.016459 0.508172 -0.016860 0.004291 0.001557 -0.000000 21 H -0.015395 -0.016860 0.508128 0.003164 0.000764 0.000003 22 O 0.004533 0.004291 0.003164 7.855298 -0.081139 -0.000013 23 O 0.008670 0.001557 0.000764 -0.081139 7.976483 -0.000064 24 H -0.000002 -0.000000 0.000003 -0.000013 -0.000064 0.482912 25 N -0.000009 -0.000002 0.000036 0.000011 -0.009902 0.366097 26 H 0.000153 0.000068 -0.000258 -0.000053 0.027656 -0.028253 27 C 0.000006 -0.000000 -0.000001 0.000001 0.000457 -0.039441 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000018 -0.006319 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000213 0.008868 30 H 0.000009 0.000000 0.000000 0.000001 0.000187 -0.006120 25 26 27 28 29 30 1 C -0.000198 0.001914 -0.000059 -0.000012 0.000100 -0.000007 2 O -0.030595 0.001743 0.000909 0.000616 0.000166 -0.000098 3 H 0.067502 -0.004630 -0.006274 -0.002336 -0.002487 0.001655 4 H 0.003702 0.000085 -0.000018 -0.000007 0.000037 -0.000003 5 C 0.000025 -0.000045 0.000003 0.000001 0.000005 -0.000000 6 H 0.000000 0.000003 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000009 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000137 -0.000044 0.000001 -0.000001 -0.000037 0.000002 9 C 0.000069 -0.001171 0.000051 -0.000004 0.000013 0.000019 10 N 0.000469 0.000396 -0.000342 -0.000007 0.000280 -0.000027 11 H 0.001044 -0.002865 0.000272 -0.000046 -0.000342 0.000132 12 C 0.000382 -0.000770 -0.000967 0.000023 0.000291 0.000111 13 H -0.000219 0.000243 -0.000567 0.000015 0.002341 -0.000050 14 H -0.000263 -0.000184 0.000585 0.000184 -0.001797 0.000087 15 H 0.000071 0.000038 0.000051 -0.000015 0.000189 -0.000003 16 O -0.000032 0.000011 0.000001 0.000000 -0.000002 0.000000 17 H 0.000057 -0.000097 -0.000006 -0.000000 0.000001 -0.000000 18 C -0.000048 -0.000314 0.000004 -0.000000 0.000003 -0.000006 19 H -0.000009 0.000153 0.000006 0.000000 -0.000000 0.000009 20 H -0.000002 0.000068 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000036 -0.000258 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000011 -0.000053 0.000001 0.000000 -0.000001 0.000001 23 O -0.009902 0.027656 0.000457 -0.000018 0.000213 0.000187 24 H 0.366097 -0.028253 -0.039441 -0.006319 0.008868 -0.006120 25 N 6.613871 0.355344 0.287102 -0.030280 -0.035436 -0.033594 26 H 0.355344 0.469785 -0.041735 0.008342 -0.006368 -0.006933 27 C 0.287102 -0.041735 4.786654 0.407859 0.407433 0.417208 28 H -0.030280 0.008342 0.407859 0.551759 -0.024250 -0.033009 29 H -0.035436 -0.006368 0.407433 -0.024250 0.564583 -0.034661 30 H -0.033594 -0.006933 0.417208 -0.033009 -0.034661 0.582743 Mulliken charges: 1 1 C 0.332373 2 O -0.546852 3 H 0.284277 4 H 0.245605 5 C -0.384130 6 H 0.149074 7 H 0.149914 8 H 0.161757 9 C 0.323199 10 N -0.390242 11 H 0.256276 12 C -0.219629 13 H 0.140311 14 H 0.148790 15 H 0.134545 16 O -0.478205 17 H 0.304036 18 C -0.334020 19 H 0.145254 20 H 0.155442 21 H 0.155167 22 O -0.336027 23 O -0.435808 24 H 0.224780 25 N -0.555344 26 H 0.227929 27 C -0.219187 28 H 0.127504 29 H 0.120854 30 H 0.112357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332373 2 O -0.016970 5 C 0.076615 9 C 0.323199 10 N -0.133966 12 C 0.204017 16 O -0.478205 18 C 0.121842 22 O -0.031991 23 O -0.435808 25 N -0.102635 27 C 0.141528 APT charges: 1 1 C 1.279722 2 O -0.798612 3 H 0.509206 4 H 0.278828 5 C -0.128914 6 H 0.036237 7 H 0.020058 8 H 0.070517 9 C 1.392897 10 N -0.858124 11 H 0.368543 12 C 0.351805 13 H 0.011055 14 H -0.005720 15 H -0.017469 16 O -1.158613 17 H 0.725621 18 C -0.116081 19 H 0.024901 20 H 0.035888 21 H 0.036829 22 O -1.034660 23 O -1.058744 24 H 0.148128 25 N -0.602682 26 H 0.253181 27 C 0.348771 28 H -0.022667 29 H -0.013900 30 H -0.076002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279722 2 O -0.010578 5 C -0.002103 9 C 1.392897 10 N -0.489581 12 C 0.339672 16 O -1.158613 18 C -0.018462 22 O -0.309039 23 O -1.058744 25 N -0.201373 27 C 0.236202 Electronic spatial extent (au): = 3029.8683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5422 Y= 2.1703 Z= 2.1156 Tot= 3.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5811 YY= -73.3998 ZZ= -73.8378 XY= 7.4846 XZ= -8.3169 YZ= -2.4561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6918 YY= -1.1269 ZZ= -1.5649 XY= 7.4846 XZ= -8.3169 YZ= -2.4561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.0632 YYY= 31.2975 ZZZ= -7.1859 XYY= -8.5845 XXY= -16.6198 XXZ= 19.7766 XZZ= 3.3518 YZZ= 0.7555 YYZ= 0.1125 XYZ= -13.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1965.4965 YYYY= -1281.6317 ZZZZ= -426.3040 XXXY= 34.1547 XXXZ= -42.8948 YYYX= 6.4127 YYYZ= -34.6105 ZZZX= -14.6426 ZZZY= 3.4637 XXYY= -565.6450 XXZZ= -434.9871 YYZZ= -289.2022 XXYZ= 2.6270 YYXZ= 1.1560 ZZXY= 18.0974 N-N= 7.962105190562D+02 E-N=-3.116039039394D+03 KE= 6.477469122549D+02 Exact polarizability: 128.119 1.633 115.084 -6.992 14.529 101.928 Approx polarizability: 110.419 -3.364 107.190 -7.216 15.041 100.971 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000203 0.000000509 0.000000297 2 8 0.000001159 -0.000000953 -0.000000470 3 1 -0.000000915 -0.000002242 0.000000635 4 1 0.000000108 -0.000000958 -0.000000704 5 6 0.000000189 -0.000000182 0.000000233 6 1 0.000000522 -0.000000781 0.000001156 7 1 -0.000000094 0.000000125 0.000000785 8 1 0.000000810 -0.000002977 0.000001981 9 6 0.000000166 0.000000607 0.000001605 10 7 -0.000000248 -0.000000226 0.000001009 11 1 -0.000000245 0.000001556 -0.000000506 12 6 -0.000000457 0.000000404 -0.000000589 13 1 -0.000000547 0.000001828 -0.000001065 14 1 -0.000000148 0.000003539 -0.000003966 15 1 -0.000000656 0.000001294 -0.000000285 16 8 0.000000491 -0.000000476 0.000001471 17 1 0.000000227 -0.000000126 0.000001380 18 6 -0.000000032 0.000000485 0.000001948 19 1 -0.000000297 0.000000481 0.000001031 20 1 0.000000043 0.000000225 0.000001815 21 1 0.000000443 -0.000000654 0.000001273 22 8 0.000000563 -0.000000341 0.000001895 23 8 -0.000000453 0.000000125 0.000000410 24 1 0.000000384 -0.000001252 -0.000001486 25 7 0.000000399 -0.000000931 -0.000000432 26 1 0.000000274 0.000000256 -0.000000983 27 6 -0.000000325 -0.000000161 -0.000001861 28 1 -0.000000250 -0.000000172 -0.000002669 29 1 -0.000000469 0.000000637 -0.000001783 30 1 -0.000000441 0.000000360 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003966 RMS 0.000001133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025607 RMS 0.000004154 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -3.83D-08 DEPred=-1.47D-07 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.32D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00015 0.00078 0.00110 0.00142 0.00177 Eigenvalues --- 0.00255 0.00298 0.00477 0.00542 0.00611 Eigenvalues --- 0.00772 0.00801 0.01357 0.01705 0.01779 Eigenvalues --- 0.02154 0.02328 0.02534 0.02717 0.03088 Eigenvalues --- 0.03256 0.03731 0.03991 0.04769 0.04944 Eigenvalues --- 0.05066 0.05377 0.05436 0.05513 0.05566 Eigenvalues --- 0.06058 0.06172 0.06670 0.09114 0.10367 Eigenvalues --- 0.11292 0.12383 0.12451 0.12939 0.13014 Eigenvalues --- 0.13308 0.13369 0.13771 0.13901 0.14044 Eigenvalues --- 0.14838 0.17498 0.17572 0.17779 0.18030 Eigenvalues --- 0.20553 0.22270 0.24272 0.26833 0.27502 Eigenvalues --- 0.29144 0.32495 0.33359 0.33546 0.33983 Eigenvalues --- 0.34189 0.34275 0.34426 0.34438 0.34816 Eigenvalues --- 0.34877 0.35139 0.35512 0.35556 0.37260 Eigenvalues --- 0.38502 0.39045 0.42418 0.43378 0.45202 Eigenvalues --- 0.45763 0.47134 0.50203 0.52684 0.55689 Eigenvalues --- 0.77941 0.83031 1.37806 2.66635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-4.97690534D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88674 0.09073 0.02048 0.00205 Iteration 1 RMS(Cart)= 0.00033486 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84198 0.00000 -0.00000 0.00001 0.00001 2.84198 R2 2.52927 -0.00000 0.00000 0.00000 0.00000 2.52927 R3 2.34533 -0.00000 0.00000 -0.00000 -0.00000 2.34533 R4 1.85755 -0.00000 -0.00001 0.00001 -0.00000 1.85755 R5 1.81144 -0.00000 0.00000 -0.00000 -0.00000 1.81144 R6 3.48338 0.00000 0.00012 -0.00006 0.00006 3.48343 R7 2.05535 0.00000 0.00000 -0.00000 0.00000 2.05535 R8 2.06440 -0.00000 -0.00000 0.00000 0.00000 2.06441 R9 2.06404 -0.00000 0.00000 -0.00001 -0.00001 2.06403 R10 2.83828 -0.00000 -0.00000 0.00000 0.00000 2.83828 R11 2.47329 0.00000 0.00000 -0.00000 -0.00000 2.47329 R12 2.31119 0.00000 -0.00000 0.00000 -0.00000 2.31119 R13 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 R14 2.74050 -0.00000 -0.00000 0.00001 0.00001 2.74050 R15 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 R16 2.06757 0.00000 0.00000 0.00000 0.00001 2.06757 R17 2.06300 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R18 2.99752 -0.00000 0.00003 -0.00004 -0.00002 2.99751 R19 1.90576 -0.00000 -0.00000 0.00000 0.00000 1.90576 R20 2.05498 -0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.06231 0.00000 -0.00000 -0.00000 -0.00000 2.06231 R22 2.06381 0.00000 0.00000 0.00000 0.00000 2.06382 R23 3.92567 -0.00000 0.00007 -0.00013 -0.00006 3.92562 R24 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91596 R25 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 R26 2.76645 0.00000 -0.00000 0.00000 0.00000 2.76646 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06371 R28 2.06301 0.00000 -0.00000 -0.00000 -0.00000 2.06301 R29 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A1 2.05887 0.00000 0.00001 -0.00000 0.00001 2.05888 A2 2.10189 -0.00000 -0.00000 -0.00001 -0.00001 2.10188 A3 2.12240 -0.00000 -0.00001 0.00001 0.00000 2.12240 A4 1.80868 0.00000 -0.00000 0.00002 0.00001 1.80869 A5 1.89672 -0.00000 -0.00000 -0.00000 -0.00000 1.89672 A6 1.94075 -0.00000 0.00002 -0.00005 -0.00003 1.94072 A7 1.90079 0.00000 -0.00002 0.00006 0.00004 1.90083 A8 1.91313 -0.00000 0.00001 -0.00002 -0.00001 1.91312 A9 1.91644 -0.00000 -0.00001 0.00002 0.00001 1.91646 A10 1.89596 -0.00000 0.00001 -0.00002 -0.00001 1.89595 A11 1.97632 -0.00000 -0.00000 -0.00000 -0.00000 1.97631 A12 2.14424 -0.00000 0.00000 -0.00000 0.00000 2.14424 A13 2.16262 0.00000 -0.00000 0.00000 0.00000 2.16262 A14 2.00484 0.00000 -0.00001 -0.00001 -0.00002 2.00482 A15 2.17454 0.00000 0.00001 -0.00001 0.00000 2.17454 A16 2.06001 -0.00000 -0.00001 -0.00001 -0.00002 2.05999 A17 1.89065 -0.00000 -0.00000 0.00001 0.00000 1.89065 A18 1.93623 -0.00000 0.00003 -0.00005 -0.00002 1.93621 A19 1.94238 0.00000 0.00000 -0.00002 -0.00002 1.94237 A20 1.90689 -0.00000 -0.00003 0.00005 0.00003 1.90692 A21 1.88150 0.00000 0.00000 -0.00000 -0.00000 1.88150 A22 1.90507 0.00000 -0.00001 0.00002 0.00001 1.90508 A23 2.20463 0.00000 0.00000 0.00002 0.00002 2.20465 A24 1.92208 -0.00000 0.00000 -0.00000 0.00000 1.92208 A25 1.91411 -0.00000 0.00001 0.00002 0.00002 1.91413 A26 1.90652 -0.00000 -0.00001 -0.00001 -0.00002 1.90649 A27 1.92508 0.00000 0.00001 0.00001 0.00002 1.92510 A28 1.91951 0.00000 -0.00001 -0.00001 -0.00002 1.91950 A29 1.87592 -0.00000 -0.00000 -0.00000 -0.00000 1.87592 A30 1.94850 0.00000 -0.00000 -0.00000 -0.00000 1.94850 A31 2.16934 0.00002 0.00005 0.00006 0.00011 2.16945 A32 1.85349 0.00000 -0.00014 0.00001 -0.00012 1.85336 A33 1.91474 0.00000 0.00005 0.00000 0.00006 1.91480 A34 1.99830 -0.00000 0.00007 0.00001 0.00008 1.99839 A35 1.85941 0.00000 -0.00001 0.00000 -0.00000 1.85941 A36 1.91556 0.00000 -0.00000 -0.00001 -0.00001 1.91555 A37 1.91646 -0.00000 0.00002 -0.00002 -0.00001 1.91646 A38 1.91251 0.00000 -0.00000 0.00000 0.00000 1.91251 A39 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A40 1.98885 0.00000 0.00000 -0.00001 -0.00000 1.98885 A41 1.87620 -0.00000 -0.00000 0.00000 0.00000 1.87620 A42 1.89094 -0.00000 -0.00000 0.00000 0.00000 1.89094 A43 1.88516 -0.00000 -0.00000 -0.00000 -0.00000 1.88515 A44 3.15500 0.00000 0.00008 0.00000 0.00008 3.15508 A45 3.21752 -0.00000 -0.00001 0.00003 0.00002 3.21754 A46 3.00914 -0.00000 -0.00024 0.00018 -0.00006 3.00909 A47 3.09873 0.00000 -0.00011 0.00008 -0.00003 3.09870 A48 3.23689 0.00001 0.00002 -0.00002 -0.00000 3.23689 A49 3.04746 -0.00001 0.00037 -0.00055 -0.00018 3.04728 D1 -3.07165 -0.00000 0.00012 -0.00034 -0.00022 -3.07187 D2 -0.96436 -0.00000 0.00013 -0.00039 -0.00026 -0.96462 D3 1.12429 -0.00000 0.00014 -0.00040 -0.00026 1.12403 D4 0.06134 0.00000 0.00013 -0.00040 -0.00026 0.06107 D5 2.16862 0.00000 0.00015 -0.00045 -0.00030 2.16833 D6 -2.02591 0.00000 0.00016 -0.00046 -0.00030 -2.02621 D7 -3.03186 -0.00000 0.00003 -0.00004 -0.00000 -3.03186 D8 -0.21147 -0.00000 -0.00001 -0.00011 -0.00013 -0.21160 D9 0.11845 -0.00000 0.00001 0.00002 0.00004 0.11849 D10 2.93883 -0.00001 -0.00003 -0.00006 -0.00009 2.93875 D11 -3.09554 0.00001 -0.00011 0.00008 -0.00004 -3.09557 D12 0.03713 0.00001 -0.00010 0.00002 -0.00008 0.03705 D13 1.22948 0.00000 0.00023 -0.00037 -0.00014 1.22934 D14 -0.76633 -0.00000 0.00031 -0.00040 -0.00009 -0.76642 D15 -2.93929 -0.00000 0.00016 -0.00037 -0.00021 -2.93950 D16 -3.07682 0.00000 0.00013 0.00021 0.00034 -3.07649 D17 -0.95521 0.00000 0.00014 0.00023 0.00038 -0.95484 D18 1.09653 0.00000 0.00014 0.00023 0.00037 1.09690 D19 0.06974 -0.00000 0.00014 0.00022 0.00036 0.07011 D20 2.19135 -0.00000 0.00015 0.00025 0.00040 2.19175 D21 -2.04009 -0.00000 0.00015 0.00025 0.00040 -2.03969 D22 -3.11481 0.00001 0.00003 0.00000 0.00003 -3.11478 D23 0.02175 0.00002 0.00002 -0.00002 0.00000 0.02175 D24 1.77269 0.00001 -0.00021 0.00009 -0.00012 1.77257 D25 -1.36340 0.00000 -0.00020 0.00011 -0.00009 -1.36349 D26 3.05784 0.00000 -0.00002 -0.00028 -0.00030 3.05754 D27 -1.13243 -0.00000 -0.00003 -0.00025 -0.00028 -1.13271 D28 0.99239 0.00000 -0.00002 -0.00027 -0.00029 0.99210 D29 -0.41424 -0.00000 -0.00007 -0.00036 -0.00043 -0.41467 D30 1.67868 -0.00000 -0.00008 -0.00033 -0.00041 1.67827 D31 -2.47969 -0.00000 -0.00007 -0.00035 -0.00042 -2.48011 D32 -0.28622 0.00003 0.00016 -0.00004 0.00012 -0.28610 D33 1.37652 0.00000 -0.00021 0.00030 0.00008 1.37660 D34 -0.63630 0.00000 0.00007 0.00007 0.00015 -0.63615 D35 -2.75769 -0.00000 -0.00006 0.00021 0.00015 -2.75754 D36 -0.97440 -0.00000 0.00019 -0.00002 0.00017 -0.97424 D37 1.07693 -0.00000 0.00019 -0.00001 0.00017 1.07710 D38 -3.09614 -0.00000 0.00019 -0.00002 0.00017 -3.09597 D39 1.10768 0.00000 0.00005 0.00000 0.00005 1.10774 D40 -3.12417 0.00000 0.00005 0.00001 0.00006 -3.12411 D41 -1.01405 0.00000 0.00005 0.00000 0.00005 -1.01400 D42 -3.13709 0.00000 0.00005 -0.00001 0.00004 -3.13705 D43 -1.08575 0.00000 0.00005 -0.00001 0.00004 -1.08571 D44 1.02436 -0.00000 0.00005 -0.00001 0.00004 1.02440 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-5.806839D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5039 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3384 -DE/DX = 0.0 ! ! R3 R(1,16) 1.2411 -DE/DX = 0.0 ! ! R4 R(2,3) 0.983 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9586 -DE/DX = 0.0 ! ! R6 R(3,25) 1.8433 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0876 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(9,18) 1.502 -DE/DX = 0.0 ! ! R11 R(9,22) 1.3088 -DE/DX = 0.0 ! ! R12 R(9,23) 1.223 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0182 -DE/DX = 0.0 ! ! R14 R(10,12) 1.4502 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5862 -DE/DX = 0.0 ! ! R19 R(17,22) 1.0085 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0875 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0913 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0921 -DE/DX = 0.0 ! ! R23 R(23,26) 2.0774 -DE/DX = 0.0 ! ! R24 R(24,25) 1.0139 -DE/DX = 0.0 ! ! R25 R(25,26) 1.0166 -DE/DX = 0.0 ! ! R26 R(25,27) 1.4639 -DE/DX = 0.0 ! ! R27 R(27,28) 1.0921 -DE/DX = 0.0 ! ! R28 R(27,29) 1.0917 -DE/DX = 0.0 ! ! R29 R(27,30) 1.097 -DE/DX = 0.0 ! ! A1 A(5,1,10) 117.9646 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.4292 -DE/DX = 0.0 ! ! A3 A(10,1,16) 121.6044 -DE/DX = 0.0 ! ! A4 A(3,2,4) 103.6297 -DE/DX = 0.0 ! ! A5 A(1,5,6) 108.6742 -DE/DX = 0.0 ! ! A6 A(1,5,7) 111.1966 -DE/DX = 0.0 ! ! A7 A(1,5,8) 108.9072 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.6142 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8041 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.6307 -DE/DX = 0.0 ! ! A11 A(18,9,22) 113.2346 -DE/DX = 0.0 ! ! A12 A(18,9,23) 122.8557 -DE/DX = 0.0 ! ! A13 A(22,9,23) 123.909 -DE/DX = 0.0 ! ! A14 A(1,10,11) 114.8686 -DE/DX = 0.0 ! ! A15 A(1,10,12) 124.592 -DE/DX = 0.0 ! ! A16 A(11,10,12) 118.0298 -DE/DX = 0.0 ! ! A17 A(10,12,13) 108.326 -DE/DX = 0.0 ! ! A18 A(10,12,14) 110.9381 -DE/DX = 0.0 ! ! A19 A(10,12,15) 111.2905 -DE/DX = 0.0 ! ! A20 A(13,12,14) 109.2568 -DE/DX = 0.0 ! ! A21 A(13,12,15) 107.802 -DE/DX = 0.0 ! ! A22 A(14,12,15) 109.1522 -DE/DX = 0.0 ! ! A23 A(1,16,17) 126.316 -DE/DX = 0.0 ! ! A24 A(9,18,19) 110.1268 -DE/DX = 0.0 ! ! A25 A(9,18,20) 109.6703 -DE/DX = 0.0 ! ! A26 A(9,18,21) 109.2354 -DE/DX = 0.0 ! ! A27 A(19,18,20) 110.2987 -DE/DX = 0.0 ! ! A28 A(19,18,21) 109.9801 -DE/DX = 0.0 ! ! A29 A(20,18,21) 107.4822 -DE/DX = 0.0 ! ! A30 A(9,22,17) 111.6408 -DE/DX = 0.0 ! ! A31 A(9,23,26) 124.2941 -DE/DX = 0.0 ! ! A32 A(3,25,24) 106.197 -DE/DX = 0.0 ! ! A33 A(3,25,26) 109.7066 -DE/DX = 0.0 ! ! A34 A(3,25,27) 114.4943 -DE/DX = 0.0 ! ! A35 A(24,25,26) 106.5366 -DE/DX = 0.0 ! ! A36 A(24,25,27) 109.7537 -DE/DX = 0.0 ! ! A37 A(26,25,27) 109.8053 -DE/DX = 0.0 ! ! A38 A(25,27,28) 109.5786 -DE/DX = 0.0 ! ! A39 A(25,27,29) 109.2527 -DE/DX = 0.0 ! ! A40 A(25,27,30) 113.9527 -DE/DX = 0.0 ! ! A41 A(28,27,29) 107.4983 -DE/DX = 0.0 ! ! A42 A(28,27,30) 108.3428 -DE/DX = 0.0 ! ! A43 A(29,27,30) 108.0116 -DE/DX = 0.0 ! ! A44 L(2,3,25,1,-1) 180.7684 -DE/DX = 0.0 ! ! A45 L(16,17,22,24,-1) 184.3504 -DE/DX = 0.0 ! ! A46 L(23,26,25,1,-1) 172.4113 -DE/DX = 0.0 ! ! A47 L(2,3,25,1,-2) 177.5439 -DE/DX = 0.0 ! ! A48 L(16,17,22,24,-2) 185.4602 -DE/DX = 0.0 ! ! A49 L(23,26,25,1,-2) 174.6066 -DE/DX = 0.0 ! ! D1 D(10,1,5,6) -175.9926 -DE/DX = 0.0 ! ! D2 D(10,1,5,7) -55.2539 -DE/DX = 0.0 ! ! D3 D(10,1,5,8) 64.4172 -DE/DX = 0.0 ! ! D4 D(16,1,5,6) 3.5143 -DE/DX = 0.0 ! ! D5 D(16,1,5,7) 124.253 -DE/DX = 0.0 ! ! D6 D(16,1,5,8) -116.0759 -DE/DX = 0.0 ! ! D7 D(5,1,10,11) -173.7126 -DE/DX = 0.0 ! ! D8 D(5,1,10,12) -12.1165 -DE/DX = 0.0 ! ! D9 D(16,1,10,11) 6.7866 -DE/DX = 0.0 ! ! D10 D(16,1,10,12) 168.3827 -DE/DX = 0.0 ! ! D11 D(5,1,16,17) -177.3612 -DE/DX = 0.0 ! ! D12 D(10,1,16,17) 2.1274 -DE/DX = 0.0 ! ! D13 D(4,2,25,24) 70.4439 -DE/DX = 0.0 ! ! D14 D(4,2,25,26) -43.9073 -DE/DX = 0.0 ! ! D15 D(4,2,25,27) -168.4091 -DE/DX = 0.0 ! ! D16 D(22,9,18,19) -176.2888 -DE/DX = 0.0 ! ! D17 D(22,9,18,20) -54.7297 -DE/DX = 0.0 ! ! D18 D(22,9,18,21) 62.8266 -DE/DX = 0.0 ! ! D19 D(23,9,18,19) 3.996 -DE/DX = 0.0 ! ! D20 D(23,9,18,20) 125.5552 -DE/DX = 0.0 ! ! D21 D(23,9,18,21) -116.8885 -DE/DX = 0.0 ! ! D22 D(18,9,22,17) -178.4657 -DE/DX = 0.0 ! ! D23 D(23,9,22,17) 1.2459 -DE/DX = 0.0 ! ! D24 D(18,9,23,26) 101.5677 -DE/DX = 0.0 ! ! D25 D(22,9,23,26) -78.1169 -DE/DX = 0.0 ! ! D26 D(1,10,12,13) 175.2014 -DE/DX = 0.0 ! ! D27 D(1,10,12,14) -64.8833 -DE/DX = 0.0 ! ! D28 D(1,10,12,15) 56.8598 -DE/DX = 0.0 ! ! D29 D(11,10,12,13) -23.7341 -DE/DX = 0.0 ! ! D30 D(11,10,12,14) 96.1812 -DE/DX = 0.0 ! ! D31 D(11,10,12,15) -142.0757 -DE/DX = 0.0 ! ! D32 D(1,16,22,9) -16.3989 -DE/DX = 0.0 ! ! D33 D(9,23,25,3) 78.869 -DE/DX = 0.0 ! ! D34 D(9,23,25,24) -36.4573 -DE/DX = 0.0 ! ! D35 D(9,23,25,27) -158.0041 -DE/DX = 0.0 ! ! D36 D(3,25,27,28) -55.8293 -DE/DX = 0.0 ! ! D37 D(3,25,27,29) 61.7035 -DE/DX = 0.0 ! ! D38 D(3,25,27,30) -177.3959 -DE/DX = 0.0 ! ! D39 D(24,25,27,28) 63.4657 -DE/DX = 0.0 ! ! D40 D(24,25,27,29) -179.0016 -DE/DX = 0.0 ! ! D41 D(24,25,27,30) -58.1009 -DE/DX = 0.0 ! ! D42 D(26,25,27,28) -179.7418 -DE/DX = 0.0 ! ! D43 D(26,25,27,29) -62.209 -DE/DX = 0.0 ! ! D44 D(26,25,27,30) 58.6916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192953 -1.541029 0.105790 2 8 0 -2.302258 0.736599 -1.642015 3 1 0 -1.571823 1.290191 -1.286711 4 1 0 -1.846724 0.031021 -2.104083 5 6 0 -2.602223 -2.046271 -0.037148 6 1 0 -2.610117 -2.855166 -0.764191 7 1 0 -2.991045 -2.407592 0.917672 8 1 0 -3.237524 -1.229081 -0.385841 9 6 0 2.590230 -0.372423 0.072962 10 7 0 -0.955855 -0.592869 1.020218 11 1 0 -0.010788 -0.214236 1.009285 12 6 0 -1.984627 0.162273 1.709050 13 1 0 -1.503670 0.797665 2.452020 14 1 0 -2.545875 0.787677 1.008374 15 1 0 -2.677478 -0.498667 2.233364 16 8 0 -0.284477 -2.003777 -0.601922 17 1 0 1.252416 -1.618184 -0.528607 18 6 0 4.064751 -0.091954 0.018278 19 1 0 4.300493 0.788236 0.611777 20 1 0 4.617250 -0.957255 0.388412 21 1 0 4.362379 0.067602 -1.020322 22 8 0 2.248933 -1.466363 -0.559330 23 8 0 1.796696 0.358501 0.649027 24 1 0 0.228925 2.764411 -1.515638 25 7 0 -0.166620 2.324525 -0.692233 26 1 0 0.559668 1.726943 -0.306285 27 6 0 -0.537983 3.348647 0.285723 28 1 0 -1.321335 3.985431 -0.130778 29 1 0 -0.946215 2.865502 1.175514 30 1 0 0.296252 3.988107 0.599524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.077819 0.000000 3 H 3.177799 0.982975 0.000000 4 H 2.789676 0.958572 1.526164 0.000000 5 C 1.503909 3.226445 3.708788 3.026242 0.000000 6 H 2.119476 3.710274 4.305237 3.272332 1.087642 7 H 2.154813 4.112465 4.532890 4.048124 1.092436 8 H 2.125861 2.513284 3.151644 2.544511 1.092243 9 C 3.959696 5.301652 4.683554 4.958715 5.456690 10 N 1.338433 3.266156 3.040929 3.308193 2.437402 11 H 1.993539 3.631021 3.157805 3.622688 3.341692 12 C 2.469500 3.414730 3.227567 3.817883 2.882412 13 H 3.327286 4.171641 3.771649 4.632872 3.935828 14 H 2.840410 2.662052 2.543367 3.278525 3.021183 15 H 2.795873 4.084756 4.100416 4.447939 2.748811 16 O 1.241096 3.558496 3.602279 2.972793 2.385942 17 H 2.527497 4.406857 4.124281 3.847943 3.909352 18 C 5.454441 6.631883 5.948469 6.282123 6.947731 19 H 5.988276 6.977003 6.191955 6.762954 7.490195 20 H 5.846292 7.407521 6.794238 6.998012 7.313539 21 H 5.892158 6.726919 6.064687 6.303081 7.344438 22 O 3.506357 5.170937 4.767163 4.626318 4.913520 23 O 3.583479 4.710972 3.995253 4.578358 5.060064 24 H 4.815348 3.245748 2.338466 3.482242 5.774426 25 N 4.078321 2.825693 1.843324 3.174308 5.046301 26 H 3.731102 3.309921 2.386470 3.449485 4.930226 27 C 4.936627 3.694811 2.789016 4.293089 5.785366 28 H 5.533010 3.714963 2.943339 4.450542 6.166917 29 H 4.541223 3.782797 2.989238 4.427297 5.323385 30 H 5.747421 4.727479 3.785015 5.249797 6.724599 6 7 8 9 10 6 H 0.000000 7 H 1.781598 0.000000 8 H 1.783519 1.774482 0.000000 9 C 5.823097 6.000506 5.908222 0.000000 10 N 3.322452 2.728687 2.754593 3.677038 0.000000 11 H 4.108070 3.701504 3.658977 2.768939 1.018152 12 C 3.951342 2.871126 2.809660 4.887945 1.450208 13 H 4.991133 3.852295 3.894535 4.877402 2.069720 14 H 4.051718 3.227405 2.547455 5.347935 2.105757 15 H 3.813524 2.339523 2.776219 5.694912 2.108218 16 O 2.481894 3.130134 3.060609 3.373533 2.252276 17 H 4.062609 4.552126 4.509030 1.924461 2.885584 18 C 7.266462 7.480330 7.401324 1.501954 5.144053 19 H 7.932478 7.967020 7.866798 2.135989 5.450089 20 H 7.560781 7.763359 7.897521 2.133154 5.620628 21 H 7.564647 7.997202 7.735792 2.128239 5.734425 22 O 5.057778 5.524927 5.494326 1.308809 3.678129 23 O 5.634257 5.535874 5.379102 1.223028 2.935886 24 H 6.340701 6.560398 5.407466 4.235463 4.370995 25 N 5.727570 5.741263 4.706638 3.931829 3.473696 26 H 5.590433 5.585697 4.812803 2.945225 3.072124 27 C 6.624451 6.288971 5.356688 4.865938 4.031085 28 H 6.989702 6.690136 5.561293 5.859415 4.734891 29 H 6.265547 5.661567 4.945052 4.919983 3.461869 30 H 7.558908 7.198091 6.377898 4.955182 4.767609 11 12 13 14 15 11 H 0.000000 12 C 2.127786 0.000000 13 H 2.309572 1.089516 0.000000 14 H 2.725894 1.094110 1.780563 0.000000 15 H 2.947966 1.091690 1.762416 1.781179 0.000000 16 O 2.423500 3.594840 4.319846 3.936901 4.003830 17 H 2.435543 4.319212 4.724032 4.751578 4.932126 18 C 4.196078 6.286360 6.141811 6.741989 7.108422 19 H 4.444110 6.410817 6.088916 6.857846 7.278581 20 H 4.728245 6.825117 6.693571 7.398615 7.538382 21 H 4.829423 6.909625 6.855704 7.235889 7.776034 22 O 3.022369 5.071591 5.317526 5.525267 5.745006 23 O 1.929978 3.931992 3.786300 4.378498 4.823183 24 H 3.912166 4.697824 4.755238 4.240004 5.757592 25 N 3.060189 3.707647 3.742370 3.303759 4.778486 26 H 2.413363 3.603222 3.567797 3.500707 4.677849 27 C 3.673637 3.777779 3.483231 3.333530 4.813788 28 H 4.544720 4.294352 4.106817 3.608712 5.247421 29 H 3.222956 2.944556 2.493226 2.627586 3.928607 30 H 4.233423 4.590258 4.104922 4.299721 5.625268 16 17 18 19 20 16 O 0.000000 17 H 1.586222 0.000000 18 C 4.791190 3.246180 0.000000 19 H 5.503667 4.047481 1.087451 0.000000 20 H 5.109100 3.549628 1.091329 1.788005 0.000000 21 H 5.104796 3.571488 1.092122 1.785186 1.760632 22 O 2.590134 1.008484 2.349431 3.265517 2.601217 23 O 3.387700 2.364391 2.396837 2.540681 3.123245 24 H 4.882015 4.607483 5.022477 5.000883 6.060825 25 N 4.330848 4.193494 4.924297 4.900584 5.901126 26 H 3.836437 3.423331 3.962238 3.964566 4.914417 27 C 5.431447 5.342104 5.752775 5.483874 6.717720 28 H 6.096528 6.179236 6.757012 6.509869 7.743803 29 H 5.225615 5.276500 5.932582 5.671048 6.795965 30 H 6.138680 5.798054 5.584472 5.125746 6.570555 21 22 23 24 25 21 H 0.000000 22 O 2.651832 0.000000 23 O 3.074748 2.234898 0.000000 24 H 4.960197 4.784810 3.596121 0.000000 25 N 5.070816 4.497042 3.085262 1.013880 0.000000 26 H 4.209972 3.621443 2.077376 1.627349 1.016639 27 C 6.040245 5.627196 3.810996 2.043130 1.463945 28 H 6.960263 6.530890 4.846115 2.410815 2.099334 29 H 6.389922 5.655414 3.753106 2.938277 2.094971 30 H 5.876023 5.908227 3.927827 2.444560 2.156477 26 27 28 29 30 26 H 0.000000 27 C 2.045785 0.000000 28 H 2.944443 1.092066 0.000000 29 H 2.399944 1.091700 1.761067 0.000000 30 H 2.450050 1.096964 1.774806 1.770800 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195102 -1.532746 0.102284 2 8 0 -2.291323 0.733677 -1.668195 3 1 0 -1.563923 1.289730 -1.310515 4 1 0 -1.831890 0.025462 -2.122301 5 6 0 -2.603016 -2.039422 -0.048715 6 1 0 -2.604861 -2.852763 -0.770823 7 1 0 -2.999267 -2.395039 0.905192 8 1 0 -3.235822 -1.224642 -0.407439 9 6 0 2.587809 -0.362842 0.092272 10 7 0 -0.965596 -0.578903 1.012730 11 1 0 -0.020606 -0.199964 1.006965 12 6 0 -2.000064 0.180035 1.688742 13 1 0 -1.525236 0.820163 2.431589 14 1 0 -2.555961 0.800904 0.979817 15 1 0 -2.696815 -0.477957 2.211593 16 8 0 -0.280881 -1.999459 -0.595354 17 1 0 1.255246 -1.612806 -0.512228 18 6 0 4.062617 -0.082120 0.047555 19 1 0 4.293336 0.801786 0.637493 20 1 0 4.612471 -0.944913 0.427357 21 1 0 4.368412 0.071185 -0.989613 22 8 0 2.251922 -1.460775 -0.535983 23 8 0 1.789474 0.371281 0.657535 24 1 0 0.238062 2.763243 -1.534203 25 7 0 -0.163843 2.328255 -0.711276 26 1 0 0.559574 1.733342 -0.315926 27 6 0 -0.543309 3.358203 0.257406 28 1 0 -1.323560 3.992107 -0.169189 29 1 0 -0.958411 2.880359 1.146881 30 1 0 0.288186 3.999912 0.573880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8103647 0.5510780 0.4041166 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27209 -19.23639 -19.22045 -19.20171 -14.45142 Alpha occ. eigenvalues -- -14.41787 -10.42425 -10.39515 -10.31509 -10.30126 Alpha occ. eigenvalues -- -10.29015 -10.28043 -1.21059 -1.14983 -1.11667 Alpha occ. eigenvalues -- -1.07427 -1.02826 -0.98602 -0.85661 -0.84242 Alpha occ. eigenvalues -- -0.80471 -0.76251 -0.70772 -0.67313 -0.61279 Alpha occ. eigenvalues -- -0.58740 -0.58585 -0.58204 -0.57276 -0.56775 Alpha occ. eigenvalues -- -0.56271 -0.55969 -0.53232 -0.50631 -0.50309 Alpha occ. eigenvalues -- -0.49794 -0.49511 -0.48418 -0.48086 -0.47702 Alpha occ. eigenvalues -- -0.46313 -0.46120 -0.45442 -0.44190 -0.40511 Alpha occ. eigenvalues -- -0.37404 -0.36683 -0.35363 -0.34215 -0.33683 Alpha virt. eigenvalues -- 0.07790 0.09266 0.11013 0.13219 0.13856 Alpha virt. eigenvalues -- 0.14556 0.16608 0.17510 0.18022 0.18952 Alpha virt. eigenvalues -- 0.19775 0.19934 0.20382 0.21662 0.22526 Alpha virt. eigenvalues -- 0.23282 0.24203 0.25062 0.26521 0.27033 Alpha virt. eigenvalues -- 0.28459 0.28973 0.31251 0.33159 0.34879 Alpha virt. eigenvalues -- 0.36311 0.37291 0.38552 0.39181 0.39441 Alpha virt. eigenvalues -- 0.40588 0.41742 0.42163 0.42623 0.43363 Alpha virt. eigenvalues -- 0.45944 0.48268 0.48522 0.49154 0.50085 Alpha virt. eigenvalues -- 0.51440 0.51971 0.53841 0.54886 0.56164 Alpha virt. eigenvalues -- 0.57169 0.57192 0.58606 0.60640 0.62447 Alpha virt. eigenvalues -- 0.63895 0.64448 0.65243 0.65624 0.66140 Alpha virt. eigenvalues -- 0.66677 0.66919 0.67733 0.68555 0.69300 Alpha virt. eigenvalues -- 0.69795 0.70897 0.72011 0.73474 0.75004 Alpha virt. eigenvalues -- 0.76757 0.78073 0.81787 0.83065 0.85073 Alpha virt. eigenvalues -- 0.85703 0.86616 0.88203 0.89904 0.91618 Alpha virt. eigenvalues -- 0.93254 0.95600 0.95686 0.98270 0.99905 Alpha virt. eigenvalues -- 1.03020 1.04494 1.07192 1.09796 1.10484 Alpha virt. eigenvalues -- 1.11587 1.14082 1.14400 1.15800 1.18038 Alpha virt. eigenvalues -- 1.20472 1.21615 1.23963 1.26010 1.28536 Alpha virt. eigenvalues -- 1.29835 1.33836 1.34346 1.36665 1.39086 Alpha virt. eigenvalues -- 1.40145 1.42105 1.43969 1.47887 1.48636 Alpha virt. eigenvalues -- 1.49384 1.50174 1.51169 1.52130 1.52462 Alpha virt. eigenvalues -- 1.53489 1.54715 1.55373 1.55970 1.56705 Alpha virt. eigenvalues -- 1.57296 1.57606 1.58220 1.59455 1.60449 Alpha virt. eigenvalues -- 1.61222 1.61674 1.63156 1.63327 1.64203 Alpha virt. eigenvalues -- 1.66503 1.68758 1.70266 1.71569 1.72897 Alpha virt. eigenvalues -- 1.75663 1.78853 1.79555 1.81516 1.82000 Alpha virt. eigenvalues -- 1.82967 1.84373 1.85441 1.86439 1.87877 Alpha virt. eigenvalues -- 1.90185 1.90707 1.91536 1.93115 1.94567 Alpha virt. eigenvalues -- 1.96500 1.97021 2.01868 2.06662 2.09394 Alpha virt. eigenvalues -- 2.10193 2.12395 2.13249 2.14377 2.16574 Alpha virt. eigenvalues -- 2.17091 2.18838 2.23630 2.24725 2.27354 Alpha virt. eigenvalues -- 2.29232 2.30032 2.35851 2.36354 2.38808 Alpha virt. eigenvalues -- 2.40791 2.42033 2.43124 2.44745 2.45006 Alpha virt. eigenvalues -- 2.46888 2.48955 2.49157 2.51576 2.52192 Alpha virt. eigenvalues -- 2.52511 2.53907 2.55149 2.56323 2.57767 Alpha virt. eigenvalues -- 2.58775 2.59822 2.60956 2.61341 2.62551 Alpha virt. eigenvalues -- 2.63621 2.64148 2.65222 2.65872 2.67346 Alpha virt. eigenvalues -- 2.69249 2.72654 2.72997 2.73542 2.74805 Alpha virt. eigenvalues -- 2.79442 2.84391 2.85106 2.87758 2.89387 Alpha virt. eigenvalues -- 2.92490 2.93998 2.94892 2.95525 2.97967 Alpha virt. eigenvalues -- 3.00015 3.02020 3.05921 3.09776 3.12068 Alpha virt. eigenvalues -- 3.13509 3.15028 3.19827 3.21162 3.25786 Alpha virt. eigenvalues -- 3.27671 3.29159 3.30960 3.31128 3.36539 Alpha virt. eigenvalues -- 3.37514 3.40210 3.43398 3.44950 3.51113 Alpha virt. eigenvalues -- 3.55700 3.59923 3.70265 3.73887 3.76416 Alpha virt. eigenvalues -- 3.83540 3.85705 3.87099 3.87758 3.88455 Alpha virt. eigenvalues -- 3.89901 3.90871 3.94660 3.96207 3.98775 Alpha virt. eigenvalues -- 3.99510 4.06403 4.10308 4.23099 4.24456 Alpha virt. eigenvalues -- 4.26435 4.82668 4.91884 4.92859 4.94189 Alpha virt. eigenvalues -- 5.01863 5.07573 5.08568 5.12208 5.20541 Alpha virt. eigenvalues -- 5.24443 5.37574 5.44134 5.71342 5.78221 Alpha virt. eigenvalues -- 5.85410 5.96824 23.88712 23.93172 24.01612 Alpha virt. eigenvalues -- 24.02859 24.04716 24.06933 35.70652 35.73282 Alpha virt. eigenvalues -- 50.00267 50.05455 50.11222 50.12823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582160 0.021895 -0.002190 0.000833 0.319745 -0.026386 2 O 0.021895 7.895536 0.317686 0.319460 -0.013010 -0.000151 3 H -0.002190 0.317686 0.388576 -0.037117 0.000869 0.000006 4 H 0.000833 0.319460 -0.037117 0.468268 0.000701 0.000353 5 C 0.319745 -0.013010 0.000869 0.000701 5.089876 0.388348 6 H -0.026386 -0.000151 0.000006 0.000353 0.388348 0.502676 7 H -0.032411 0.000398 -0.000088 0.000161 0.392415 -0.015586 8 H -0.018660 0.025228 -0.001524 -0.005616 0.374567 -0.015226 9 C 0.003455 -0.000015 0.000055 -0.000011 0.000100 -0.000013 10 N 0.361835 -0.005135 0.003820 -0.001517 -0.096473 0.006917 11 H -0.032173 -0.000372 0.000645 0.000298 0.006317 -0.000305 12 C -0.051853 -0.004746 -0.000414 0.000612 -0.001076 0.000264 13 H 0.004778 0.000162 -0.000112 -0.000034 -0.000224 0.000016 14 H -0.000256 0.017259 -0.003769 -0.000853 -0.005789 -0.000100 15 H -0.009831 0.000038 0.000222 -0.000069 0.004435 0.000251 16 O 0.555437 -0.001712 -0.000262 0.005005 -0.078754 0.009780 17 H -0.011941 -0.000037 0.000067 0.000024 0.002202 0.000061 18 C 0.000072 -0.000000 0.000001 -0.000001 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.000995 0.000001 -0.000004 0.000015 -0.000133 0.000015 23 O 0.000469 -0.000001 -0.000058 -0.000004 0.000020 0.000005 24 H -0.000078 0.001629 -0.004116 0.000090 0.000006 -0.000000 25 N -0.000198 -0.030595 0.067502 0.003702 0.000025 0.000000 26 H 0.001914 0.001743 -0.004630 0.000085 -0.000045 0.000003 27 C -0.000059 0.000909 -0.006274 -0.000018 0.000003 -0.000000 28 H -0.000012 0.000616 -0.002336 -0.000007 0.000001 -0.000000 29 H 0.000100 0.000166 -0.002487 0.000037 0.000005 0.000000 30 H -0.000007 -0.000098 0.001655 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032411 -0.018660 0.003455 0.361835 -0.032173 -0.051853 2 O 0.000398 0.025228 -0.000015 -0.005135 -0.000372 -0.004746 3 H -0.000088 -0.001524 0.000055 0.003820 0.000645 -0.000414 4 H 0.000161 -0.005616 -0.000011 -0.001517 0.000298 0.000612 5 C 0.392415 0.374567 0.000100 -0.096473 0.006317 -0.001076 6 H -0.015586 -0.015226 -0.000013 0.006917 -0.000305 0.000264 7 H 0.521491 -0.016460 0.000000 0.001089 -0.000216 -0.003952 8 H -0.016460 0.497387 0.000002 -0.003513 -0.000255 -0.000677 9 C 0.000000 0.000002 4.528698 -0.001023 -0.004397 0.000137 10 N 0.001089 -0.003513 -0.001023 6.703121 0.350938 0.281963 11 H -0.000216 -0.000255 -0.004397 0.350938 0.402867 -0.027930 12 C -0.003952 -0.000677 0.000137 0.281963 -0.027930 4.808467 13 H 0.000054 0.000358 -0.000008 -0.019041 -0.010988 0.402371 14 H 0.000331 0.004265 0.000005 -0.050386 0.002721 0.407235 15 H 0.001683 -0.002074 -0.000009 -0.028409 0.003168 0.407697 16 O 0.001310 0.000510 0.002316 -0.094266 0.000960 0.002664 17 H -0.000153 -0.000123 -0.027293 -0.001676 0.005924 -0.000158 18 C 0.000000 0.000000 0.338858 -0.000122 0.001732 0.000001 19 H -0.000000 -0.000000 -0.037096 0.000007 -0.000057 -0.000000 20 H -0.000000 -0.000000 -0.027429 0.000009 -0.000197 0.000000 21 H -0.000000 -0.000000 -0.024271 0.000004 -0.000021 0.000000 22 O 0.000007 0.000005 0.376886 0.000752 -0.002033 -0.000005 23 O 0.000001 0.000005 0.548752 -0.019440 0.049003 -0.000062 24 H -0.000000 -0.000013 0.000124 0.000022 -0.000098 0.000023 25 N 0.000001 0.000137 0.000069 0.000469 0.001044 0.000382 26 H 0.000009 -0.000044 -0.001171 0.000396 -0.002865 -0.000770 27 C -0.000001 0.000001 0.000051 -0.000342 0.000272 -0.000967 28 H -0.000000 -0.000001 -0.000004 -0.000007 -0.000046 0.000023 29 H 0.000003 -0.000037 0.000013 0.000280 -0.000342 0.000291 30 H -0.000000 0.000002 0.000019 -0.000027 0.000132 0.000111 13 14 15 16 17 18 1 C 0.004778 -0.000256 -0.009831 0.555437 -0.011941 0.000072 2 O 0.000162 0.017259 0.000038 -0.001712 -0.000037 -0.000000 3 H -0.000112 -0.003769 0.000222 -0.000262 0.000067 0.000001 4 H -0.000034 -0.000853 -0.000069 0.005005 0.000024 -0.000001 5 C -0.000224 -0.005789 0.004435 -0.078754 0.002202 0.000001 6 H 0.000016 -0.000100 0.000251 0.009780 0.000061 -0.000000 7 H 0.000054 0.000331 0.001683 0.001310 -0.000153 0.000000 8 H 0.000358 0.004265 -0.002074 0.000510 -0.000123 0.000000 9 C -0.000008 0.000005 -0.000009 0.002316 -0.027293 0.338858 10 N -0.019041 -0.050386 -0.028409 -0.094266 -0.001676 -0.000122 11 H -0.010988 0.002721 0.003168 0.000960 0.005924 0.001732 12 C 0.402371 0.407235 0.407697 0.002664 -0.000158 0.000001 13 H 0.527133 -0.025485 -0.020949 -0.000235 -0.000008 -0.000004 14 H -0.025485 0.540831 -0.033468 0.000204 -0.000006 -0.000000 15 H -0.020949 -0.033468 0.542593 -0.000098 -0.000006 -0.000000 16 O -0.000235 0.000204 -0.000098 8.024238 0.087571 0.000051 17 H -0.000008 -0.000006 -0.000006 0.087571 0.335481 0.005140 18 C -0.000004 -0.000000 -0.000000 0.000051 0.005140 4.970991 19 H 0.000001 0.000000 0.000000 0.000013 -0.000280 0.395720 20 H -0.000000 0.000000 0.000000 0.000006 -0.000117 0.391518 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000229 0.389766 22 O 0.000005 0.000000 0.000001 -0.035182 0.296260 -0.087649 23 O 0.000135 -0.000072 -0.000054 -0.001333 0.005301 -0.071722 24 H 0.000002 -0.000069 -0.000001 -0.000002 0.000006 0.000029 25 N -0.000219 -0.000263 0.000071 -0.000032 0.000057 -0.000048 26 H 0.000243 -0.000184 0.000038 0.000011 -0.000097 -0.000314 27 C -0.000567 0.000585 0.000051 0.000001 -0.000006 0.000004 28 H 0.000015 0.000184 -0.000015 0.000000 -0.000000 -0.000000 29 H 0.002341 -0.001797 0.000189 -0.000002 0.000001 0.000003 30 H -0.000050 0.000087 -0.000003 0.000000 -0.000000 -0.000006 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.000995 0.000469 -0.000078 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001629 3 H -0.000001 -0.000000 -0.000000 -0.000004 -0.000058 -0.004116 4 H -0.000000 -0.000000 -0.000000 0.000015 -0.000004 0.000090 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000020 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000013 9 C -0.037096 -0.027429 -0.024271 0.376886 0.548752 0.000124 10 N 0.000007 0.000009 0.000004 0.000752 -0.019440 0.000022 11 H -0.000057 -0.000197 -0.000021 -0.002033 0.049003 -0.000098 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000062 0.000023 13 H 0.000001 -0.000000 0.000000 0.000005 0.000135 0.000002 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000072 -0.000069 15 H 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035182 -0.001333 -0.000002 17 H -0.000280 -0.000117 -0.000229 0.296260 0.005301 0.000006 18 C 0.395720 0.391518 0.389766 -0.087649 -0.071722 0.000029 19 H 0.514938 -0.016459 -0.015395 0.004533 0.008670 -0.000002 20 H -0.016459 0.508172 -0.016860 0.004291 0.001557 -0.000000 21 H -0.015395 -0.016860 0.508128 0.003164 0.000764 0.000003 22 O 0.004533 0.004291 0.003164 7.855298 -0.081139 -0.000013 23 O 0.008670 0.001557 0.000764 -0.081139 7.976483 -0.000064 24 H -0.000002 -0.000000 0.000003 -0.000013 -0.000064 0.482912 25 N -0.000009 -0.000002 0.000036 0.000011 -0.009902 0.366097 26 H 0.000153 0.000068 -0.000258 -0.000053 0.027656 -0.028253 27 C 0.000006 -0.000000 -0.000001 0.000001 0.000457 -0.039441 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000018 -0.006319 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000213 0.008868 30 H 0.000009 0.000000 0.000000 0.000001 0.000187 -0.006120 25 26 27 28 29 30 1 C -0.000198 0.001914 -0.000059 -0.000012 0.000100 -0.000007 2 O -0.030595 0.001743 0.000909 0.000616 0.000166 -0.000098 3 H 0.067502 -0.004630 -0.006274 -0.002336 -0.002487 0.001655 4 H 0.003702 0.000085 -0.000018 -0.000007 0.000037 -0.000003 5 C 0.000025 -0.000045 0.000003 0.000001 0.000005 -0.000000 6 H 0.000000 0.000003 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000009 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000137 -0.000044 0.000001 -0.000001 -0.000037 0.000002 9 C 0.000069 -0.001171 0.000051 -0.000004 0.000013 0.000019 10 N 0.000469 0.000396 -0.000342 -0.000007 0.000280 -0.000027 11 H 0.001044 -0.002865 0.000272 -0.000046 -0.000342 0.000132 12 C 0.000382 -0.000770 -0.000967 0.000023 0.000291 0.000111 13 H -0.000219 0.000243 -0.000567 0.000015 0.002341 -0.000050 14 H -0.000263 -0.000184 0.000585 0.000184 -0.001797 0.000087 15 H 0.000071 0.000038 0.000051 -0.000015 0.000189 -0.000003 16 O -0.000032 0.000011 0.000001 0.000000 -0.000002 0.000000 17 H 0.000057 -0.000097 -0.000006 -0.000000 0.000001 -0.000000 18 C -0.000048 -0.000314 0.000004 -0.000000 0.000003 -0.000006 19 H -0.000009 0.000153 0.000006 0.000000 -0.000000 0.000009 20 H -0.000002 0.000068 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000036 -0.000258 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000011 -0.000053 0.000001 0.000000 -0.000001 0.000001 23 O -0.009902 0.027656 0.000457 -0.000018 0.000213 0.000187 24 H 0.366097 -0.028253 -0.039441 -0.006319 0.008868 -0.006120 25 N 6.613871 0.355344 0.287102 -0.030280 -0.035436 -0.033594 26 H 0.355344 0.469785 -0.041735 0.008342 -0.006368 -0.006933 27 C 0.287102 -0.041735 4.786654 0.407859 0.407433 0.417208 28 H -0.030280 0.008342 0.407859 0.551759 -0.024250 -0.033009 29 H -0.035436 -0.006368 0.407433 -0.024250 0.564583 -0.034661 30 H -0.033594 -0.006933 0.417208 -0.033009 -0.034661 0.582743 Mulliken charges: 1 1 C 0.332373 2 O -0.546852 3 H 0.284277 4 H 0.245605 5 C -0.384130 6 H 0.149074 7 H 0.149914 8 H 0.161757 9 C 0.323199 10 N -0.390242 11 H 0.256276 12 C -0.219629 13 H 0.140311 14 H 0.148790 15 H 0.134545 16 O -0.478205 17 H 0.304036 18 C -0.334020 19 H 0.145254 20 H 0.155442 21 H 0.155167 22 O -0.336027 23 O -0.435808 24 H 0.224780 25 N -0.555344 26 H 0.227929 27 C -0.219187 28 H 0.127504 29 H 0.120854 30 H 0.112357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332373 2 O -0.016970 5 C 0.076615 9 C 0.323199 10 N -0.133966 12 C 0.204017 16 O -0.478205 18 C 0.121842 22 O -0.031991 23 O -0.435808 25 N -0.102635 27 C 0.141528 APT charges: 1 1 C 1.279722 2 O -0.798612 3 H 0.509206 4 H 0.278828 5 C -0.128914 6 H 0.036237 7 H 0.020058 8 H 0.070517 9 C 1.392897 10 N -0.858124 11 H 0.368543 12 C 0.351805 13 H 0.011055 14 H -0.005720 15 H -0.017469 16 O -1.158613 17 H 0.725621 18 C -0.116081 19 H 0.024901 20 H 0.035888 21 H 0.036829 22 O -1.034660 23 O -1.058744 24 H 0.148128 25 N -0.602682 26 H 0.253181 27 C 0.348771 28 H -0.022667 29 H -0.013900 30 H -0.076002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279722 2 O -0.010578 5 C -0.002103 9 C 1.392897 10 N -0.489581 12 C 0.339672 16 O -1.158613 18 C -0.018462 22 O -0.309039 23 O -1.058744 25 N -0.201373 27 C 0.236202 Electronic spatial extent (au): = 3029.8683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5422 Y= 2.1703 Z= 2.1156 Tot= 3.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5811 YY= -73.3998 ZZ= -73.8378 XY= 7.4846 XZ= -8.3169 YZ= -2.4561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6918 YY= -1.1269 ZZ= -1.5649 XY= 7.4846 XZ= -8.3169 YZ= -2.4561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.0632 YYY= 31.2975 ZZZ= -7.1859 XYY= -8.5845 XXY= -16.6198 XXZ= 19.7766 XZZ= 3.3518 YZZ= 0.7555 YYZ= 0.1125 XYZ= -13.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1965.4965 YYYY= -1281.6317 ZZZZ= -426.3040 XXXY= 34.1547 XXXZ= -42.8948 YYYX= 6.4127 YYYZ= -34.6105 ZZZX= -14.6426 ZZZY= 3.4637 XXYY= -565.6450 XXZZ= -434.9871 YYZZ= -289.2022 XXYZ= 2.6270 YYXZ= 1.1560 ZZXY= 18.0974 N-N= 7.962105190562D+02 E-N=-3.116039039394D+03 KE= 6.477469122549D+02 Exact polarizability: 128.119 1.633 115.084 -6.992 14.529 101.928 Approx polarizability: 110.419 -3.364 107.190 -7.216 15.041 100.971 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -7.2388 -0.0005 -0.0001 0.0001 3.5000 9.3957 Low frequencies --- 20.7145 38.4939 39.3374 Diagonal vibrational polarizability: 106.0177516 277.3568745 271.7195268 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.9028 38.4590 39.2117 Red. masses -- 3.6076 1.7765 5.0872 Frc consts -- 0.0007 0.0015 0.0046 IR Inten -- 2.7348 4.1038 6.0491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 -0.01 -0.00 0.00 -0.03 0.10 -0.01 2 8 0.24 -0.06 -0.09 -0.05 0.04 0.03 0.11 -0.18 -0.12 3 1 0.18 -0.03 -0.01 -0.00 -0.00 -0.00 0.07 -0.14 -0.08 4 1 0.32 -0.07 0.01 -0.11 0.03 -0.01 0.17 -0.20 -0.02 5 6 -0.04 0.00 0.02 -0.00 -0.00 -0.03 -0.03 0.07 0.07 6 1 -0.04 -0.04 0.06 0.01 0.01 -0.04 -0.06 0.10 0.04 7 1 -0.09 0.08 0.02 -0.01 -0.02 -0.04 0.03 0.03 0.08 8 1 0.01 0.01 -0.06 -0.00 0.00 -0.01 -0.06 0.07 0.12 9 6 -0.03 -0.02 -0.04 -0.01 0.02 0.03 -0.00 0.02 0.02 10 7 -0.02 -0.02 0.02 -0.02 -0.01 0.01 0.02 0.02 0.07 11 1 -0.00 -0.05 0.03 -0.02 -0.02 0.05 0.02 0.03 0.04 12 6 -0.01 0.05 -0.04 -0.04 -0.01 -0.01 0.06 -0.05 0.20 13 1 -0.01 0.06 -0.05 -0.05 -0.00 -0.01 0.10 -0.09 0.21 14 1 0.04 0.04 -0.08 -0.03 -0.02 -0.02 -0.01 -0.01 0.29 15 1 -0.05 0.09 -0.03 -0.04 -0.01 -0.01 0.11 -0.10 0.20 16 8 -0.02 -0.08 0.07 0.01 -0.01 0.02 -0.08 0.20 -0.14 17 1 -0.03 -0.04 0.02 0.00 0.02 0.00 -0.07 0.18 -0.17 18 6 -0.04 0.05 -0.16 -0.02 0.09 -0.05 0.02 -0.09 0.10 19 1 -0.01 -0.03 -0.05 0.02 -0.16 0.31 0.07 -0.20 0.25 20 1 0.05 0.01 -0.38 0.09 -0.06 -0.55 -0.05 -0.19 -0.02 21 1 -0.18 0.24 -0.17 -0.21 0.60 -0.03 0.06 0.06 0.14 22 8 -0.03 -0.01 -0.05 -0.00 0.04 -0.02 -0.06 0.13 -0.15 23 8 -0.01 -0.07 0.06 -0.01 -0.04 0.10 0.04 -0.00 0.09 24 1 0.14 0.03 0.16 0.09 -0.10 -0.04 0.02 -0.07 -0.03 25 7 0.05 0.07 0.14 0.06 -0.07 -0.04 0.01 -0.09 -0.04 26 1 0.03 0.13 0.27 0.03 -0.09 -0.03 0.02 -0.05 -0.02 27 6 -0.13 0.12 0.01 0.09 -0.05 -0.05 -0.07 -0.11 -0.06 28 1 -0.11 0.04 -0.14 0.13 -0.02 -0.07 -0.10 -0.15 -0.08 29 1 -0.22 0.16 -0.00 0.06 -0.03 -0.06 -0.06 -0.13 -0.06 30 1 -0.21 0.19 0.07 0.12 -0.08 -0.05 -0.12 -0.06 -0.04 4 5 6 A A A Frequencies -- 45.4792 55.2919 76.1182 Red. masses -- 3.1019 1.9538 4.7989 Frc consts -- 0.0038 0.0035 0.0164 IR Inten -- 1.0071 0.6138 0.3615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.01 -0.02 0.02 -0.02 -0.08 -0.02 2 8 0.10 -0.11 -0.10 0.00 0.03 0.04 0.13 -0.02 0.21 3 1 0.01 -0.03 -0.06 0.04 -0.00 0.01 0.12 0.07 0.07 4 1 0.22 -0.10 -0.00 -0.04 0.02 0.01 0.13 -0.01 0.19 5 6 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.14 0.06 6 1 0.00 -0.04 0.04 -0.00 -0.01 -0.02 -0.01 -0.15 0.07 7 1 -0.03 -0.01 0.02 -0.03 -0.02 -0.02 0.06 -0.14 0.09 8 1 -0.02 -0.04 -0.01 -0.00 -0.01 -0.02 -0.05 -0.17 0.09 9 6 -0.04 0.06 -0.03 -0.02 0.04 -0.01 -0.09 0.03 -0.00 10 7 -0.05 0.01 0.02 -0.02 -0.03 0.02 0.00 -0.10 -0.00 11 1 -0.06 0.04 0.00 -0.02 -0.04 0.05 -0.02 -0.03 -0.09 12 6 -0.07 0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.12 0.03 13 1 -0.10 -0.05 0.06 -0.04 0.01 -0.02 0.04 -0.07 -0.02 14 1 -0.01 0.06 -0.00 -0.02 -0.03 -0.04 -0.05 -0.17 0.04 15 1 -0.12 -0.00 -0.08 -0.04 0.00 -0.00 0.07 -0.13 0.10 16 8 -0.02 0.01 0.04 0.00 -0.03 0.04 -0.04 -0.01 -0.10 17 1 -0.02 0.01 0.03 -0.01 0.05 -0.05 -0.06 0.03 -0.08 18 6 -0.05 0.09 -0.05 -0.02 0.05 -0.02 -0.08 -0.00 0.13 19 1 -0.07 0.15 -0.14 -0.09 0.32 -0.40 -0.09 -0.10 0.28 20 1 -0.03 0.14 0.04 -0.07 0.24 0.49 -0.12 -0.07 0.02 21 1 -0.05 -0.01 -0.07 0.12 -0.49 -0.05 -0.02 0.16 0.17 22 8 -0.02 0.02 0.03 -0.02 0.10 -0.12 -0.06 0.03 -0.02 23 8 -0.06 0.07 -0.07 -0.00 -0.05 0.11 -0.12 0.06 -0.09 24 1 -0.10 0.11 -0.04 0.13 -0.10 0.01 0.15 0.15 -0.09 25 7 -0.00 0.01 -0.04 0.07 -0.05 0.00 0.12 0.17 -0.10 26 1 0.03 -0.07 -0.22 0.03 -0.06 0.06 0.09 0.15 -0.07 27 6 0.22 -0.11 0.18 0.05 -0.01 -0.06 0.10 0.17 -0.11 28 1 0.19 0.00 0.41 0.11 0.01 -0.13 0.16 0.21 -0.15 29 1 0.35 -0.21 0.18 -0.02 0.04 -0.07 0.03 0.17 -0.14 30 1 0.31 -0.20 0.13 0.06 -0.03 -0.02 0.11 0.13 -0.05 7 8 9 A A A Frequencies -- 79.5802 98.7844 113.0006 Red. masses -- 3.3895 3.0902 3.7651 Frc consts -- 0.0126 0.0178 0.0283 IR Inten -- 1.1490 6.9505 2.7220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.02 0.03 0.02 -0.03 0.06 -0.06 2 8 0.06 0.08 0.01 0.07 0.03 0.15 -0.00 -0.16 0.12 3 1 0.13 0.04 -0.05 0.17 -0.02 0.03 -0.04 -0.14 0.17 4 1 -0.02 0.04 -0.01 -0.06 0.00 0.06 0.04 -0.10 0.08 5 6 -0.02 0.09 -0.08 0.01 -0.07 0.03 0.01 -0.06 -0.03 6 1 -0.04 0.17 -0.18 0.07 -0.06 0.02 0.05 0.02 -0.12 7 1 -0.03 -0.02 -0.12 0.05 -0.11 0.03 0.12 -0.21 -0.04 8 1 -0.01 0.14 0.02 -0.05 -0.11 0.05 -0.11 -0.09 0.10 9 6 -0.02 0.00 0.01 0.04 0.00 -0.04 0.04 -0.01 0.02 10 7 0.00 -0.05 0.06 -0.08 0.08 -0.02 -0.07 0.03 -0.02 11 1 0.00 -0.04 0.08 -0.10 0.13 -0.03 -0.09 0.07 -0.01 12 6 0.01 -0.12 0.15 -0.15 0.05 -0.09 -0.11 0.00 -0.05 13 1 0.02 -0.15 0.17 -0.24 0.03 -0.02 -0.15 0.01 -0.02 14 1 -0.04 -0.09 0.22 -0.10 0.05 -0.13 -0.09 0.00 -0.06 15 1 0.05 -0.17 0.15 -0.19 0.02 -0.17 -0.12 -0.02 -0.09 16 8 -0.01 0.06 -0.04 0.01 0.04 0.05 -0.02 0.17 -0.12 17 1 0.01 -0.08 0.14 -0.00 0.05 -0.02 0.01 0.01 0.07 18 6 -0.04 0.10 -0.13 0.05 -0.07 -0.00 0.04 0.01 -0.11 19 1 -0.07 0.25 -0.34 0.09 -0.11 0.05 0.06 0.08 -0.24 20 1 0.04 0.23 0.04 0.01 -0.12 -0.05 0.08 0.06 -0.05 21 1 -0.11 -0.11 -0.18 0.07 -0.02 0.01 -0.04 -0.11 -0.15 22 8 0.01 -0.10 0.18 0.00 0.02 -0.05 0.02 -0.06 0.11 23 8 -0.03 0.02 -0.03 0.05 0.04 -0.06 0.07 0.00 0.04 24 1 0.18 0.06 -0.01 0.07 0.16 0.01 -0.08 -0.26 0.01 25 7 0.11 -0.01 -0.08 0.13 0.01 -0.05 -0.03 -0.09 0.13 26 1 0.10 0.01 -0.02 0.22 0.10 -0.07 -0.00 -0.02 0.19 27 6 -0.08 -0.10 -0.06 -0.12 -0.16 0.03 0.08 0.13 -0.05 28 1 -0.07 -0.12 -0.12 -0.31 -0.35 0.09 0.02 0.03 -0.10 29 1 -0.16 -0.18 -0.15 0.03 -0.34 0.01 0.20 0.32 0.11 30 1 -0.16 -0.06 0.09 -0.29 0.04 0.06 0.12 0.21 -0.30 10 11 12 A A A Frequencies -- 121.9524 136.6986 138.3059 Red. masses -- 1.9129 4.3263 1.6534 Frc consts -- 0.0168 0.0476 0.0186 IR Inten -- 4.5491 5.2267 0.8751 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.01 0.02 0.00 -0.00 -0.01 0.03 2 8 0.01 -0.01 0.04 -0.04 -0.02 -0.03 0.01 0.02 -0.03 3 1 0.04 -0.06 0.04 -0.10 0.10 -0.12 -0.00 -0.01 0.04 4 1 -0.04 -0.02 0.01 0.04 -0.02 0.03 0.02 0.02 -0.01 5 6 -0.01 0.01 0.04 0.05 -0.08 0.04 -0.01 0.04 -0.08 6 1 -0.06 0.01 0.04 0.09 -0.10 0.07 0.01 0.11 -0.16 7 1 0.05 0.01 0.06 0.08 -0.07 0.06 -0.06 -0.05 -0.13 8 1 -0.02 0.02 0.08 -0.02 -0.13 0.02 0.03 0.09 -0.03 9 6 -0.05 0.00 0.05 0.04 -0.08 0.06 0.02 -0.01 -0.02 10 7 0.07 0.01 -0.08 -0.03 0.07 -0.03 -0.03 -0.04 0.08 11 1 0.08 -0.00 -0.13 -0.04 0.08 0.00 -0.03 -0.03 0.10 12 6 0.13 0.06 -0.05 -0.07 -0.06 0.04 -0.05 -0.06 0.07 13 1 0.18 -0.01 -0.03 -0.10 -0.01 0.02 -0.09 -0.13 0.15 14 1 0.16 0.13 -0.02 -0.19 -0.11 0.09 0.02 0.02 0.08 15 1 0.08 0.09 -0.07 0.03 -0.14 0.08 -0.11 -0.08 -0.04 16 8 -0.03 -0.04 -0.07 0.03 0.06 -0.00 0.03 -0.01 0.08 17 1 -0.04 -0.02 0.01 0.03 -0.04 0.02 0.03 -0.01 -0.02 18 6 -0.06 0.04 -0.01 0.02 -0.02 -0.08 0.02 -0.01 0.03 19 1 -0.07 0.09 -0.06 0.04 0.04 -0.18 0.00 -0.03 0.07 20 1 -0.02 0.08 0.04 0.09 0.03 -0.04 0.00 -0.03 0.01 21 1 -0.08 -0.01 -0.02 -0.06 -0.11 -0.12 0.05 0.03 0.04 22 8 -0.04 0.00 0.04 0.03 -0.05 -0.01 0.03 0.00 -0.05 23 8 -0.04 -0.02 0.09 0.06 -0.17 0.20 -0.00 -0.02 -0.04 24 1 -0.14 0.04 -0.07 -0.13 0.42 -0.15 -0.17 -0.02 -0.10 25 7 0.03 -0.00 -0.01 -0.07 0.26 -0.20 -0.03 0.02 -0.01 26 1 0.15 0.10 -0.08 -0.04 0.19 -0.35 0.06 0.09 -0.06 27 6 -0.01 -0.04 0.01 -0.01 0.06 0.03 0.02 0.07 -0.04 28 1 -0.36 -0.34 0.21 -0.01 0.17 0.20 -0.31 -0.22 0.13 29 1 0.43 -0.11 0.18 0.02 -0.12 -0.05 0.47 0.08 0.18 30 1 -0.13 0.26 -0.30 0.02 -0.02 0.14 -0.05 0.35 -0.43 13 14 15 A A A Frequencies -- 147.0487 153.6020 182.4033 Red. masses -- 2.3175 4.7619 1.4596 Frc consts -- 0.0295 0.0662 0.0286 IR Inten -- 9.2641 6.2520 8.3877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.01 -0.05 -0.08 -0.03 0.01 0.02 -0.02 2 8 0.02 -0.13 0.13 0.01 -0.06 0.05 0.02 -0.06 0.07 3 1 0.00 -0.02 0.01 -0.02 0.01 -0.02 0.01 -0.04 0.07 4 1 0.04 -0.10 0.10 0.03 -0.02 0.01 0.05 0.01 -0.03 5 6 -0.00 0.12 -0.09 -0.09 0.05 -0.10 -0.01 0.09 -0.06 6 1 -0.06 0.37 -0.37 -0.16 0.22 -0.28 -0.01 0.01 0.02 7 1 0.11 -0.23 -0.17 -0.07 -0.15 -0.17 -0.10 0.21 -0.06 8 1 -0.05 0.23 0.27 -0.06 0.17 0.10 0.07 0.10 -0.19 9 6 -0.01 -0.03 -0.01 0.05 0.10 0.05 -0.00 0.00 -0.01 10 7 0.03 -0.00 0.04 -0.00 -0.10 -0.01 -0.00 0.06 -0.06 11 1 0.05 -0.05 0.07 0.01 -0.13 0.02 0.01 0.03 -0.01 12 6 0.04 0.08 -0.04 0.03 -0.05 -0.02 -0.01 -0.03 0.02 13 1 0.01 -0.05 0.08 0.05 -0.14 0.05 0.04 0.33 -0.33 14 1 0.22 0.21 -0.07 0.14 0.05 -0.02 -0.39 -0.38 0.01 15 1 -0.13 0.12 -0.21 -0.06 -0.02 -0.12 0.33 -0.05 0.45 16 8 0.03 -0.00 0.03 -0.05 -0.15 0.02 0.02 -0.04 0.04 17 1 0.04 -0.05 -0.03 -0.12 0.12 0.12 -0.00 -0.01 0.01 18 6 -0.03 0.04 0.04 0.09 -0.14 -0.09 -0.00 -0.00 0.01 19 1 -0.09 0.04 0.06 0.32 -0.18 -0.11 -0.01 -0.01 0.01 20 1 0.00 0.06 0.05 -0.02 -0.24 -0.17 -0.01 -0.01 0.00 21 1 0.00 0.07 0.05 0.01 -0.18 -0.13 0.00 0.01 0.01 22 8 0.04 -0.03 -0.05 -0.12 0.13 0.09 -0.00 0.00 -0.01 23 8 -0.06 -0.08 -0.01 0.19 0.22 0.10 -0.01 0.00 -0.01 24 1 -0.00 0.07 -0.01 -0.05 0.11 -0.05 -0.06 -0.01 -0.02 25 7 -0.05 0.03 -0.05 -0.05 0.06 -0.07 -0.01 -0.01 0.00 26 1 -0.09 -0.03 -0.07 -0.05 0.03 -0.11 0.01 0.00 -0.03 27 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 28 1 0.11 0.13 -0.01 0.05 0.10 0.04 -0.03 -0.04 0.04 29 1 -0.19 -0.05 -0.09 -0.04 -0.03 -0.04 0.06 -0.02 0.03 30 1 0.03 -0.16 0.17 0.04 -0.07 0.07 0.00 0.01 -0.03 16 17 18 A A A Frequencies -- 191.3949 195.0479 230.4554 Red. masses -- 2.9941 2.2388 1.5675 Frc consts -- 0.0646 0.0502 0.0491 IR Inten -- 24.0727 14.1367 1.8909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.01 -0.07 -0.01 -0.03 0.02 -0.01 0.02 2 8 0.01 -0.01 0.05 -0.03 -0.00 -0.06 0.01 0.05 -0.05 3 1 -0.00 0.03 0.01 -0.01 -0.05 -0.03 0.01 0.04 -0.05 4 1 0.03 -0.02 0.09 -0.06 -0.07 0.02 -0.01 -0.03 0.06 5 6 -0.14 0.03 0.02 -0.09 -0.01 0.07 0.01 -0.00 0.05 6 1 -0.17 -0.21 0.30 -0.21 0.25 -0.22 -0.07 0.21 -0.19 7 1 -0.32 0.44 0.09 0.18 -0.41 0.04 0.18 -0.30 0.01 8 1 0.02 0.00 -0.34 -0.24 0.07 0.53 -0.09 0.07 0.38 9 6 0.11 0.02 0.01 0.06 0.01 -0.00 -0.00 0.00 0.00 10 7 -0.04 -0.12 0.07 -0.05 0.08 -0.13 0.03 -0.09 0.11 11 1 -0.03 -0.14 0.02 -0.05 0.05 -0.13 0.02 -0.07 0.10 12 6 0.01 0.05 -0.04 -0.01 -0.04 0.06 -0.02 0.02 -0.09 13 1 0.05 0.09 -0.10 0.05 -0.05 0.03 -0.05 0.36 -0.37 14 1 0.08 0.02 -0.12 -0.14 -0.02 0.18 -0.15 -0.32 -0.28 15 1 -0.06 0.17 0.02 0.10 -0.11 0.11 0.11 0.13 0.23 16 8 -0.13 0.01 -0.08 -0.07 -0.09 0.02 -0.01 0.04 -0.04 17 1 0.18 -0.00 -0.03 0.11 -0.02 -0.01 -0.01 0.01 -0.01 18 6 0.10 0.11 0.04 0.05 0.07 0.04 -0.00 -0.01 -0.00 19 1 0.01 0.13 0.04 -0.01 0.07 0.06 0.01 -0.01 -0.01 20 1 0.15 0.15 0.06 0.08 0.09 0.06 -0.01 -0.01 -0.01 21 1 0.12 0.12 0.05 0.08 0.09 0.05 -0.01 -0.01 -0.01 22 8 0.16 -0.01 -0.01 0.09 -0.00 -0.02 -0.01 -0.00 0.01 23 8 0.06 -0.04 -0.01 0.03 -0.01 -0.03 -0.00 0.00 0.00 24 1 -0.04 0.05 -0.04 0.07 0.00 0.04 -0.01 0.02 -0.00 25 7 -0.03 0.02 -0.05 0.06 0.01 0.04 -0.01 0.00 -0.01 26 1 -0.03 -0.00 -0.08 0.07 0.04 0.06 -0.02 -0.01 -0.02 27 6 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.00 -0.01 0.01 28 1 -0.03 -0.01 0.05 0.02 0.00 -0.03 -0.05 -0.04 0.06 29 1 0.02 -0.06 -0.00 -0.02 0.03 0.00 0.07 -0.03 0.04 30 1 -0.01 -0.03 0.00 -0.01 0.04 0.03 -0.01 0.02 -0.03 19 20 21 A A A Frequencies -- 252.7227 311.2882 363.3662 Red. masses -- 3.7876 2.5040 1.0485 Frc consts -- 0.1425 0.1430 0.0816 IR Inten -- 13.0970 2.1607 189.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.08 0.02 0.00 0.01 -0.01 0.01 2 8 -0.23 -0.19 -0.07 -0.00 -0.01 0.00 -0.02 0.02 -0.02 3 1 -0.15 -0.24 -0.19 0.00 -0.02 0.00 -0.04 0.06 -0.04 4 1 -0.35 -0.17 -0.22 -0.02 -0.00 -0.02 0.04 -0.50 0.85 5 6 0.00 0.03 -0.05 0.00 0.19 0.15 0.01 0.01 -0.02 6 1 0.03 -0.02 0.02 -0.19 0.12 0.23 0.02 -0.01 -0.00 7 1 -0.09 0.13 -0.05 0.02 0.34 0.21 -0.05 0.05 -0.03 8 1 0.06 0.03 -0.16 0.10 0.25 0.13 0.02 0.01 -0.07 9 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.02 -0.05 0.07 0.08 0.02 -0.01 0.01 0.01 -0.02 11 1 0.01 -0.03 0.05 0.05 0.11 0.04 0.01 0.01 -0.00 12 6 0.01 0.02 -0.02 -0.12 -0.17 -0.11 -0.00 -0.00 -0.00 13 1 -0.00 0.07 -0.06 -0.37 -0.22 0.09 -0.01 -0.00 0.00 14 1 0.03 -0.04 -0.08 -0.04 -0.14 -0.14 -0.01 -0.01 -0.00 15 1 -0.01 0.07 0.03 -0.16 -0.32 -0.36 0.01 -0.02 -0.00 16 8 0.01 0.02 -0.00 -0.00 -0.05 -0.05 0.00 -0.00 -0.00 17 1 -0.01 0.01 -0.00 0.00 -0.02 -0.02 0.00 0.00 -0.00 18 6 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 19 1 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 20 1 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 21 1 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 22 8 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 8 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.35 0.21 0.14 -0.01 -0.02 -0.00 0.03 -0.01 0.01 25 7 0.26 0.13 0.05 -0.00 -0.00 0.01 0.01 -0.00 0.01 26 1 0.25 0.17 0.14 0.01 0.01 0.01 -0.00 -0.01 0.02 27 6 0.01 0.04 0.05 0.01 0.01 -0.01 -0.00 -0.00 -0.00 28 1 -0.07 -0.08 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.00 29 1 0.02 -0.05 0.00 -0.00 0.03 -0.00 0.01 -0.00 0.00 30 1 -0.14 0.19 0.15 0.01 0.01 -0.01 -0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 426.3629 462.2403 498.8300 Red. masses -- 1.0450 3.0506 1.0902 Frc consts -- 0.1119 0.3840 0.1598 IR Inten -- 26.3639 16.5366 56.8168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.00 0.02 0.03 -0.00 -0.01 0.01 2 8 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 3 1 -0.13 0.26 -0.15 -0.04 0.05 -0.02 -0.43 0.30 0.27 4 1 0.20 0.12 0.01 0.05 0.01 0.04 0.65 0.34 0.12 5 6 0.00 0.00 0.01 0.02 -0.02 -0.03 -0.00 0.00 0.00 6 1 -0.02 -0.01 0.03 0.14 -0.00 -0.05 -0.01 0.03 -0.03 7 1 0.04 0.01 0.03 -0.03 -0.07 -0.07 -0.02 -0.03 -0.01 8 1 -0.01 -0.01 0.02 0.00 -0.05 -0.06 0.02 0.02 0.01 9 6 0.00 0.00 -0.00 0.03 -0.12 -0.08 -0.00 0.00 0.00 10 7 -0.01 0.01 -0.01 0.04 0.02 0.02 0.01 -0.00 0.00 11 1 0.02 -0.06 0.07 0.04 0.04 0.01 -0.01 0.03 -0.04 12 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 0.01 -0.01 0.00 -0.06 0.01 0.01 -0.01 0.00 -0.01 14 1 -0.00 0.01 0.01 -0.01 -0.05 -0.03 -0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.00 0.00 -0.02 16 8 0.01 -0.00 0.00 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 17 1 0.01 -0.00 -0.00 -0.24 0.03 0.05 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.01 0.14 0.09 -0.00 -0.00 -0.00 19 1 0.01 -0.01 -0.01 -0.50 0.21 0.18 0.01 -0.00 -0.00 20 1 -0.01 -0.01 -0.01 0.24 0.35 0.21 -0.00 -0.01 -0.00 21 1 -0.00 -0.01 -0.01 0.18 0.33 0.17 -0.01 -0.01 -0.00 22 8 0.01 0.00 0.00 -0.20 -0.08 -0.02 0.00 0.00 -0.00 23 8 -0.00 0.00 -0.00 0.21 0.02 -0.01 -0.01 -0.00 0.00 24 1 0.59 -0.02 0.25 0.05 0.00 0.02 -0.16 -0.01 -0.09 25 7 -0.01 0.02 -0.03 -0.00 0.00 -0.00 0.05 -0.01 0.01 26 1 -0.43 -0.33 0.20 -0.03 -0.03 0.01 0.16 0.08 -0.06 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 28 1 -0.12 -0.08 0.11 -0.01 -0.00 0.01 0.01 -0.04 -0.07 29 1 0.17 -0.05 0.05 0.01 -0.00 0.00 -0.06 -0.02 -0.04 30 1 -0.02 0.07 -0.10 -0.00 0.01 -0.01 -0.05 0.01 0.04 25 26 27 A A A Frequencies -- 532.2693 587.0415 600.2695 Red. masses -- 3.1092 3.3290 2.7256 Frc consts -- 0.5190 0.6759 0.5786 IR Inten -- 64.9595 14.5027 3.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.12 -0.06 -0.13 0.17 -0.10 0.20 -0.15 2 8 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 3 1 -0.01 -0.01 0.03 0.04 -0.01 -0.06 -0.02 0.02 0.01 4 1 0.02 -0.05 0.09 -0.06 0.01 -0.08 0.03 -0.02 0.08 5 6 -0.06 0.06 0.08 -0.15 -0.04 0.00 -0.09 -0.02 -0.02 6 1 -0.52 -0.02 0.17 -0.17 0.11 -0.17 0.08 -0.21 0.20 7 1 0.17 0.27 0.25 -0.50 -0.11 -0.17 0.27 -0.00 0.15 8 1 0.03 0.19 0.23 0.13 0.17 -0.04 -0.51 -0.36 -0.03 9 6 -0.00 -0.03 -0.03 0.01 -0.01 0.02 -0.00 0.05 -0.08 10 7 -0.16 -0.12 -0.07 0.08 0.02 -0.09 0.08 -0.04 0.02 11 1 -0.14 -0.19 0.05 0.04 0.12 -0.44 0.14 -0.19 0.12 12 6 -0.00 0.02 0.02 0.11 -0.11 -0.12 0.07 -0.10 -0.07 13 1 0.24 -0.07 -0.06 -0.00 -0.09 -0.06 -0.04 -0.05 -0.04 14 1 0.04 0.14 0.09 0.04 -0.14 -0.10 0.07 -0.15 -0.11 15 1 -0.08 0.19 0.13 0.17 -0.21 -0.17 0.08 -0.14 -0.12 16 8 0.24 0.08 0.03 0.04 0.21 0.11 0.02 0.03 0.15 17 1 -0.09 0.03 0.05 -0.02 0.07 0.04 -0.01 -0.02 0.13 18 6 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.01 19 1 -0.13 0.03 0.04 0.02 0.01 -0.02 0.03 -0.06 0.09 20 1 0.03 0.06 0.04 0.04 0.01 -0.01 -0.15 -0.08 0.05 21 1 0.05 0.06 0.04 -0.03 -0.01 -0.02 0.21 0.02 0.05 22 8 -0.07 -0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.03 23 8 0.05 0.01 -0.00 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 24 1 -0.08 0.01 -0.04 0.10 -0.00 0.05 -0.06 -0.00 -0.03 25 7 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 26 1 0.06 0.04 -0.03 -0.06 -0.04 0.04 0.04 0.03 -0.02 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 29 1 -0.02 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.00 30 1 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 612.3106 642.2607 803.0400 Red. masses -- 2.4277 5.1891 1.1503 Frc consts -- 0.5363 1.2611 0.4370 IR Inten -- 1.8203 23.3455 188.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.06 0.02 -0.01 0.00 0.00 -0.02 0.05 2 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.18 0.27 4 1 0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.02 -0.00 -0.01 0.04 0.01 0.00 0.00 -0.00 0.02 6 1 0.02 -0.07 0.07 0.02 0.02 -0.00 0.07 0.04 -0.03 7 1 0.11 0.01 0.05 0.03 0.02 0.00 -0.09 -0.04 -0.03 8 1 -0.16 -0.11 -0.00 0.07 0.04 0.01 0.04 0.00 -0.03 9 6 0.03 -0.16 0.25 0.12 0.01 0.03 0.00 -0.00 0.00 10 7 0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.02 0.04 -0.06 11 1 0.02 -0.03 0.02 -0.00 -0.03 0.04 0.21 -0.55 0.70 12 6 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 13 1 -0.01 -0.01 -0.01 0.02 0.00 -0.00 0.02 -0.02 -0.03 14 1 0.02 -0.03 -0.03 -0.00 0.02 0.01 0.02 0.00 -0.00 15 1 0.02 -0.03 -0.02 -0.02 0.02 0.02 -0.00 -0.01 -0.03 16 8 0.01 -0.00 0.05 -0.01 -0.03 -0.02 -0.02 0.02 -0.01 17 1 -0.01 0.09 -0.13 -0.29 0.39 0.22 -0.01 0.04 -0.06 18 6 -0.01 -0.02 0.02 0.33 0.05 -0.02 -0.01 -0.00 0.00 19 1 -0.02 0.19 -0.28 0.37 0.07 -0.04 -0.01 0.00 -0.01 20 1 0.47 0.22 -0.15 0.38 0.08 -0.02 0.00 0.00 -0.00 21 1 -0.59 -0.05 -0.16 0.30 0.06 -0.03 -0.02 -0.00 -0.00 22 8 -0.01 0.05 -0.08 -0.23 0.14 0.11 0.00 -0.00 0.00 23 8 -0.01 0.06 -0.09 -0.19 -0.22 -0.11 0.00 0.01 -0.01 24 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.04 -0.06 25 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 26 1 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.05 -0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 28 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 29 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 30 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.04 31 32 33 A A A Frequencies -- 847.2474 872.7403 924.4604 Red. masses -- 3.4659 1.0888 4.4933 Frc consts -- 1.4659 0.4886 2.2625 IR Inten -- 10.7829 93.1896 15.5557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.04 -0.02 0.00 -0.01 0.01 0.01 0.01 2 8 -0.00 -0.01 0.01 -0.00 0.02 -0.03 -0.00 0.00 -0.00 3 1 0.01 0.17 -0.28 -0.01 -0.46 0.72 -0.00 -0.00 0.01 4 1 -0.01 -0.01 -0.00 0.01 -0.02 0.04 0.00 -0.00 0.00 5 6 0.28 0.11 0.04 0.03 0.02 -0.01 -0.01 -0.00 0.00 6 1 0.42 0.13 0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 7 1 0.30 0.10 0.04 0.09 0.03 0.02 -0.02 -0.01 -0.00 8 1 0.29 0.11 0.03 0.02 0.01 0.01 -0.02 -0.01 -0.00 9 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.21 -0.01 0.04 10 7 -0.15 -0.10 -0.08 -0.00 -0.03 0.01 -0.00 0.00 -0.00 11 1 -0.16 -0.11 -0.18 -0.07 0.15 -0.25 -0.00 0.00 0.02 12 6 0.08 -0.11 -0.09 0.00 -0.00 -0.01 0.00 -0.00 -0.00 13 1 0.34 -0.20 -0.18 0.02 -0.02 -0.01 0.01 -0.00 -0.01 14 1 0.10 0.03 0.00 -0.03 0.01 0.02 0.01 -0.00 -0.01 15 1 0.03 0.05 0.05 0.01 0.01 -0.00 0.00 0.00 -0.00 16 8 -0.14 0.06 0.10 -0.01 0.00 0.02 0.01 0.01 0.00 17 1 0.02 -0.01 0.03 0.01 -0.01 0.03 -0.01 -0.45 -0.22 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.30 0.05 -0.01 19 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.38 0.05 -0.03 20 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.39 0.11 0.01 21 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.38 0.10 0.01 22 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.22 -0.13 23 8 0.00 0.01 0.00 0.00 -0.00 0.00 -0.12 0.19 0.13 24 1 -0.06 0.04 0.01 0.20 -0.11 0.00 0.00 -0.01 -0.00 25 7 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.00 -0.00 0.00 26 1 0.06 0.03 -0.04 -0.15 -0.04 0.13 0.00 0.01 0.01 27 6 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 28 1 0.01 -0.01 -0.03 -0.04 0.04 0.12 0.00 -0.00 0.00 29 1 -0.01 0.05 0.02 0.06 -0.14 -0.06 0.00 -0.00 -0.00 30 1 0.01 0.01 -0.03 0.00 -0.04 0.07 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 967.4629 1017.9093 1027.8900 Red. masses -- 1.1570 1.0860 1.4214 Frc consts -- 0.6380 0.6630 0.8848 IR Inten -- 177.4056 17.5424 6.9797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.03 0.01 2 8 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 3 1 -0.01 -0.07 0.12 -0.00 0.11 -0.18 -0.00 -0.04 0.07 4 1 0.08 0.03 0.03 0.02 0.01 -0.00 -0.01 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.07 0.08 0.10 6 1 0.02 0.01 -0.00 0.10 0.03 -0.00 0.56 0.14 0.01 7 1 -0.02 -0.01 -0.01 -0.08 -0.06 -0.03 -0.31 -0.31 -0.15 8 1 -0.00 -0.01 -0.01 -0.04 -0.03 -0.04 -0.24 -0.20 -0.23 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 10 7 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.03 -0.01 11 1 0.02 -0.05 0.08 -0.01 -0.00 0.04 -0.12 0.16 -0.03 12 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 13 1 0.01 -0.00 -0.01 0.05 -0.02 -0.02 0.25 -0.10 -0.13 14 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.07 0.09 0.03 15 1 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.06 0.13 0.11 16 8 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.02 -0.03 17 1 -0.01 0.03 -0.04 -0.01 0.04 -0.06 0.01 -0.03 0.03 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 19 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.14 -0.01 0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.04 0.04 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.06 0.01 22 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.01 23 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 24 1 0.30 0.43 0.34 0.03 -0.34 -0.16 0.00 0.06 0.03 25 7 -0.03 -0.07 -0.06 0.00 -0.02 -0.00 -0.00 0.01 -0.00 26 1 0.31 0.42 0.11 0.12 0.34 0.35 -0.05 -0.10 -0.08 27 6 -0.04 -0.00 0.02 -0.03 0.05 -0.04 0.01 -0.01 0.01 28 1 0.09 0.17 0.03 -0.11 0.25 0.43 0.02 -0.07 -0.10 29 1 0.05 0.23 0.19 0.19 -0.36 -0.15 -0.05 0.07 0.03 30 1 0.19 -0.18 -0.26 0.09 -0.20 0.16 -0.03 0.06 -0.02 37 38 39 A A A Frequencies -- 1036.6384 1059.0621 1070.9426 Red. masses -- 1.4848 1.1367 1.6275 Frc consts -- 0.9401 0.7512 1.0998 IR Inten -- 23.6036 133.7806 1.9018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.01 -0.04 0.04 0.03 -0.12 0.12 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.01 4 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.03 5 6 -0.02 0.01 0.02 -0.01 0.03 -0.03 -0.03 0.11 -0.10 6 1 0.11 0.03 -0.00 0.05 -0.06 0.07 0.13 -0.20 0.25 7 1 -0.07 -0.07 -0.03 0.15 -0.01 0.03 0.54 -0.00 0.11 8 1 -0.04 -0.04 -0.05 -0.15 -0.07 0.00 -0.52 -0.24 0.04 9 6 0.03 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 10 7 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.02 11 1 -0.03 0.04 -0.02 0.02 -0.03 0.04 0.00 -0.01 -0.06 12 6 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 13 1 0.05 -0.02 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.02 14 1 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.04 0.01 0.02 15 1 -0.01 0.03 0.03 -0.01 0.00 -0.00 0.02 -0.03 -0.01 16 8 0.02 -0.01 -0.00 -0.00 0.02 -0.03 0.00 0.02 -0.02 17 1 -0.08 0.13 -0.13 0.09 -0.50 0.79 -0.04 0.22 -0.36 18 6 -0.02 0.14 0.08 -0.00 0.01 0.03 0.00 -0.00 -0.01 19 1 0.69 0.04 -0.05 0.10 0.02 -0.03 -0.03 -0.01 0.01 20 1 -0.39 -0.22 -0.18 -0.01 -0.03 -0.05 -0.00 0.01 0.02 21 1 -0.26 -0.30 -0.06 -0.10 -0.04 -0.01 0.04 0.01 0.00 22 8 -0.04 -0.07 -0.03 -0.01 0.02 -0.04 0.00 -0.01 0.02 23 8 0.04 -0.02 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.01 24 1 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 25 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 26 1 -0.01 -0.02 -0.02 0.02 0.04 0.02 -0.00 0.01 0.01 27 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 28 1 0.00 -0.02 -0.02 -0.00 0.03 0.03 0.00 -0.01 -0.01 29 1 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.01 30 1 -0.01 0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1075.9965 1085.8089 1127.2224 Red. masses -- 1.9043 3.8787 1.7514 Frc consts -- 1.2990 2.6943 1.3111 IR Inten -- 18.4587 19.3193 22.6485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.09 0.05 0.05 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.01 0.02 4 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 5 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.06 -0.07 6 1 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.39 -0.12 0.00 7 1 0.00 0.00 0.00 0.05 0.01 0.01 0.07 0.13 0.05 8 1 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.03 0.03 0.13 9 6 0.03 -0.11 0.18 -0.00 0.01 -0.01 0.00 0.00 -0.00 10 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.09 0.08 11 1 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.14 0.33 0.25 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.12 -0.10 13 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.48 -0.27 -0.26 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.12 0.20 0.10 15 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.19 0.23 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 17 1 0.01 -0.04 0.07 -0.00 0.01 -0.03 0.00 -0.01 0.02 18 6 -0.02 0.09 -0.14 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.22 0.31 -0.00 0.01 -0.01 0.00 0.00 -0.00 20 1 -0.55 -0.11 0.21 0.02 0.01 -0.01 -0.00 -0.00 -0.00 21 1 0.64 -0.02 0.06 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 22 8 -0.00 0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 23 8 -0.00 0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.01 -0.01 -0.01 0.07 -0.27 -0.25 0.01 -0.00 0.01 25 7 0.00 -0.00 -0.00 0.08 -0.23 -0.22 -0.00 0.00 0.00 26 1 0.00 -0.00 -0.00 0.07 -0.28 -0.25 -0.01 -0.00 0.00 27 6 -0.00 0.01 0.00 -0.06 0.26 0.25 0.00 -0.00 -0.00 28 1 -0.01 0.01 0.01 -0.14 0.08 0.11 -0.00 -0.01 -0.00 29 1 0.00 -0.00 -0.00 -0.17 0.13 0.12 -0.00 -0.00 -0.00 30 1 -0.00 0.01 0.01 -0.24 0.40 0.38 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1150.0292 1205.3443 1214.0973 Red. masses -- 1.2825 1.3934 2.4236 Frc consts -- 0.9994 1.1927 2.1049 IR Inten -- 2.4851 19.0470 0.2180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 -0.02 0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.03 4 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 6 1 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.03 0.00 -0.01 7 1 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.06 0.02 0.02 8 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.06 0.03 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.00 0.04 -0.05 -0.01 0.00 0.00 0.22 -0.06 -0.09 11 1 -0.02 0.08 -0.04 -0.00 -0.02 0.02 0.27 -0.13 -0.09 12 6 0.01 -0.08 0.11 0.01 0.00 -0.00 -0.22 0.00 0.02 13 1 -0.09 0.30 -0.16 -0.01 0.00 0.01 0.35 -0.18 -0.18 14 1 0.52 -0.23 -0.42 -0.01 -0.01 -0.00 -0.03 0.40 0.23 15 1 -0.47 0.35 0.00 0.01 -0.01 -0.02 -0.26 0.36 0.42 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.05 17 1 -0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.01 -0.00 0.00 0.18 0.18 0.23 0.00 0.01 0.01 25 7 -0.00 0.00 -0.00 -0.11 -0.04 -0.00 -0.01 -0.00 0.00 26 1 -0.01 -0.00 0.00 0.18 0.33 0.08 0.01 0.02 0.01 27 6 0.00 -0.00 -0.00 0.14 0.03 -0.02 0.01 0.00 -0.00 28 1 -0.00 -0.01 -0.00 -0.11 -0.38 -0.17 -0.00 -0.02 -0.01 29 1 -0.00 0.00 -0.00 -0.14 -0.29 -0.31 -0.00 -0.02 -0.02 30 1 -0.00 0.00 0.01 -0.25 0.34 0.37 -0.02 0.02 0.03 46 47 48 A A A Frequencies -- 1353.3643 1367.6872 1375.7404 Red. masses -- 2.0653 1.3095 1.2942 Frc consts -- 2.2287 1.4432 1.4432 IR Inten -- 173.9549 2.7510 30.8700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.03 -0.01 -0.01 -0.01 -0.05 -0.05 -0.04 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.00 -0.02 0.04 0.01 0.01 -0.02 4 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 5 6 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.11 -0.03 -0.00 6 1 0.07 0.00 0.00 0.06 0.00 -0.00 0.48 0.01 -0.04 7 1 0.05 -0.03 0.02 0.05 -0.00 0.02 0.48 -0.03 0.23 8 1 0.05 0.03 -0.04 0.05 0.04 -0.01 0.44 0.35 -0.13 9 6 0.16 0.14 0.06 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 10 7 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.04 0.03 11 1 -0.03 0.08 0.08 -0.01 0.04 0.01 -0.04 0.14 0.15 12 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.02 13 1 -0.04 0.02 0.01 -0.01 0.01 -0.00 -0.10 0.04 0.01 14 1 -0.01 0.01 0.03 -0.00 0.01 0.01 -0.03 0.06 0.09 15 1 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.03 0.09 0.05 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 17 1 -0.07 0.37 0.26 -0.00 0.00 -0.01 0.00 0.04 0.02 18 6 0.06 -0.03 -0.03 0.00 0.00 0.00 -0.02 -0.00 0.00 19 1 -0.51 0.04 0.09 -0.00 0.00 -0.00 0.09 -0.01 -0.02 20 1 -0.35 -0.16 0.24 -0.00 -0.00 -0.00 0.08 0.04 -0.04 21 1 -0.42 0.12 -0.13 0.00 -0.00 -0.00 0.09 -0.01 0.03 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.01 0.01 0.00 23 8 -0.06 0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 -0.01 -0.00 -0.12 0.49 0.28 0.01 -0.06 -0.03 25 7 -0.00 -0.00 -0.00 0.02 -0.06 0.07 -0.00 0.01 -0.01 26 1 0.00 0.01 0.01 0.03 -0.38 -0.42 -0.00 0.04 0.05 27 6 0.00 -0.00 0.00 -0.03 0.08 -0.10 0.00 -0.01 0.01 28 1 0.00 -0.00 -0.00 -0.18 0.12 0.25 0.02 -0.01 -0.03 29 1 -0.00 -0.00 0.00 0.21 -0.20 -0.14 -0.02 0.02 0.01 30 1 0.00 0.00 -0.01 0.06 -0.19 0.24 -0.00 0.02 -0.03 49 50 51 A A A Frequencies -- 1407.5950 1444.5414 1463.8498 Red. masses -- 1.4746 1.4509 1.1642 Frc consts -- 1.7214 1.7839 1.4698 IR Inten -- 126.0264 124.9200 13.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.05 0.09 0.06 -0.00 -0.01 -0.01 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 1 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 4 1 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 5 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.02 0.00 0.01 0.00 6 1 0.09 -0.01 -0.02 0.08 -0.06 0.01 -0.04 -0.04 0.06 7 1 0.10 0.03 0.06 0.18 -0.01 0.09 0.00 -0.09 -0.04 8 1 0.10 0.09 0.01 0.20 0.18 -0.00 0.03 0.01 -0.02 9 6 -0.07 -0.06 -0.02 0.04 0.03 0.01 -0.00 -0.01 -0.01 10 7 -0.01 -0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.00 0.00 11 1 0.03 -0.09 -0.09 0.05 -0.19 -0.18 -0.01 0.02 0.02 12 6 -0.01 0.00 0.00 -0.08 0.06 0.06 0.00 -0.01 0.00 13 1 0.05 -0.02 -0.02 0.49 -0.18 -0.11 0.00 0.10 -0.09 14 1 0.02 -0.02 -0.04 0.20 -0.20 -0.38 -0.00 0.08 0.08 15 1 0.02 -0.04 -0.02 0.19 -0.40 -0.19 -0.02 -0.05 -0.08 16 8 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 17 1 0.05 -0.41 -0.28 -0.03 0.03 0.03 -0.00 0.02 0.01 18 6 0.14 0.04 -0.00 -0.03 -0.01 -0.00 0.01 0.01 0.01 19 1 -0.32 0.06 0.14 0.04 -0.01 -0.04 -0.10 0.00 0.05 20 1 -0.41 -0.23 0.17 0.06 0.04 -0.02 0.03 -0.03 -0.12 21 1 -0.48 -0.02 -0.19 0.08 0.02 0.04 0.03 -0.15 -0.01 22 8 -0.00 0.06 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 23 8 0.03 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.03 0.00 25 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 26 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.04 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.05 -0.08 -0.07 28 1 0.00 -0.00 -0.00 -0.02 0.00 0.03 -0.09 0.20 0.54 29 1 -0.00 0.01 0.00 -0.01 0.03 0.01 -0.21 0.52 0.14 30 1 -0.00 0.01 0.00 -0.01 0.00 0.03 -0.29 0.23 0.26 52 53 54 A A A Frequencies -- 1465.3292 1468.1451 1474.5579 Red. masses -- 1.0718 1.0877 1.0454 Frc consts -- 1.3559 1.3814 1.3392 IR Inten -- 26.1138 46.2599 13.9740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 4 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 -0.00 -0.00 6 1 -0.02 -0.02 0.02 0.37 0.20 -0.29 0.01 0.01 -0.01 7 1 0.01 -0.05 -0.01 -0.15 0.63 0.18 -0.00 0.02 0.01 8 1 0.01 0.00 -0.02 -0.22 -0.03 0.37 -0.01 -0.00 0.01 9 6 -0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.02 -0.02 10 7 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.02 -0.06 -0.07 -0.00 0.00 0.01 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 13 1 -0.01 0.03 -0.02 -0.08 -0.08 0.11 0.01 -0.01 0.00 14 1 -0.01 0.02 0.03 0.04 -0.01 -0.05 0.01 -0.01 -0.02 15 1 -0.01 -0.00 -0.02 0.04 0.07 0.14 0.01 -0.01 0.00 16 8 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 17 1 0.01 -0.08 -0.05 -0.01 0.00 0.00 -0.00 0.02 0.03 18 6 -0.02 -0.05 -0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.05 19 1 0.42 -0.01 -0.22 0.02 0.01 -0.03 0.18 -0.42 0.55 20 1 -0.14 0.13 0.52 -0.00 0.00 0.01 0.26 0.35 0.34 21 1 -0.15 0.62 0.05 0.02 0.04 0.01 -0.28 -0.28 -0.16 22 8 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 23 8 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 25 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 28 1 -0.02 0.04 0.12 -0.01 0.04 0.09 -0.00 -0.00 0.01 29 1 -0.04 0.11 0.03 -0.03 0.09 0.03 -0.00 0.00 0.00 30 1 -0.06 0.04 0.06 -0.06 0.05 0.05 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1487.0863 1496.6657 1499.7364 Red. masses -- 1.0732 1.1849 1.0859 Frc consts -- 1.3983 1.5638 1.4390 IR Inten -- 22.7051 39.2467 27.5186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.06 -0.04 -0.04 0.02 0.02 0.02 2 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 4 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 5 6 -0.01 0.00 -0.05 0.02 0.03 -0.01 -0.01 -0.01 0.01 6 1 0.24 -0.35 0.36 0.06 -0.19 0.23 -0.07 0.06 -0.07 7 1 -0.24 -0.07 -0.15 -0.13 -0.15 -0.14 0.08 -0.01 0.04 8 1 0.04 0.28 0.51 0.02 0.11 0.18 0.02 -0.04 -0.13 9 6 0.02 0.01 0.01 -0.04 -0.03 -0.02 0.03 0.02 0.01 10 7 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.01 -0.00 -0.00 11 1 0.04 -0.11 -0.09 -0.03 0.12 0.13 0.03 -0.11 -0.11 12 6 0.01 -0.03 0.00 -0.04 0.02 -0.02 0.01 -0.01 -0.01 13 1 -0.07 0.26 -0.19 -0.07 -0.26 0.26 -0.08 0.06 -0.01 14 1 -0.01 0.21 0.21 0.34 -0.05 -0.35 -0.01 0.06 0.07 15 1 -0.05 -0.05 -0.12 0.33 -0.05 0.39 -0.02 0.04 0.02 16 8 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.05 -0.02 -0.01 0.16 0.10 0.00 -0.11 -0.07 18 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 19 1 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 20 1 0.02 0.02 -0.01 -0.04 -0.02 0.03 0.03 0.02 -0.02 21 1 0.02 -0.01 0.01 -0.04 0.03 -0.01 0.03 -0.02 0.01 22 8 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 23 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 25 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 27 6 -0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.04 -0.03 -0.02 28 1 0.01 -0.04 -0.09 0.11 0.11 -0.03 0.39 0.30 -0.28 29 1 0.07 -0.04 0.02 0.12 -0.00 0.06 0.53 -0.07 0.22 30 1 0.02 -0.04 0.03 -0.11 0.09 0.08 -0.31 0.22 0.30 58 59 60 A A A Frequencies -- 1503.3642 1510.7633 1519.6925 Red. masses -- 1.3071 1.1452 1.1010 Frc consts -- 1.7406 1.5401 1.4981 IR Inten -- 73.3704 2.8190 10.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.04 -0.03 -0.01 0.01 0.04 0.02 0.01 2 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 4 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 5 6 -0.03 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 6 1 -0.06 -0.13 0.13 -0.10 0.09 -0.08 0.02 -0.04 0.04 7 1 0.05 -0.18 -0.04 0.08 -0.02 0.03 -0.01 -0.01 -0.01 8 1 0.12 0.10 -0.02 -0.00 -0.09 -0.18 0.02 0.04 0.05 9 6 0.06 0.06 0.03 0.03 0.03 0.02 -0.02 -0.02 -0.01 10 7 -0.03 -0.02 -0.03 -0.02 0.04 0.03 0.01 -0.03 -0.03 11 1 0.05 -0.20 -0.20 0.08 -0.19 -0.17 -0.05 0.09 0.08 12 6 0.03 -0.00 -0.04 -0.03 -0.04 -0.02 0.02 0.02 -0.00 13 1 -0.30 -0.23 0.37 -0.19 0.18 -0.09 0.01 -0.15 0.15 14 1 -0.09 -0.13 -0.05 0.39 0.37 0.01 -0.20 -0.21 -0.03 15 1 -0.03 0.35 0.36 0.29 -0.17 0.21 -0.12 0.15 -0.01 16 8 -0.01 -0.00 0.00 0.02 -0.01 -0.02 -0.02 0.01 0.01 17 1 0.02 -0.29 -0.18 0.01 -0.16 -0.10 -0.01 0.10 0.07 18 6 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 19 1 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 20 1 0.07 0.04 -0.05 0.03 0.02 -0.02 -0.02 -0.01 0.01 21 1 0.06 -0.04 0.02 0.03 -0.02 0.01 -0.02 0.01 -0.01 22 8 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 23 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.01 0.02 0.01 0.01 -0.04 -0.03 0.02 -0.07 -0.05 25 7 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 26 1 -0.00 -0.02 -0.01 -0.01 0.03 0.03 -0.01 0.06 0.06 27 6 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.03 28 1 -0.06 0.02 0.16 -0.20 -0.28 -0.06 -0.19 -0.33 -0.17 29 1 -0.19 0.02 -0.08 0.01 0.17 0.09 0.23 0.33 0.27 30 1 0.02 0.04 -0.13 0.14 -0.27 0.18 0.09 -0.35 0.47 61 62 63 A A A Frequencies -- 1533.9241 1555.0038 1682.6697 Red. masses -- 1.5950 1.9138 1.0958 Frc consts -- 2.2111 2.7266 1.8279 IR Inten -- 25.4874 83.8413 8.2621 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.07 0.16 0.02 -0.02 0.02 -0.01 -0.02 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 1 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 4 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 5 6 -0.03 -0.02 -0.00 -0.04 -0.02 -0.01 -0.00 0.00 0.00 6 1 -0.09 0.01 -0.03 0.06 0.03 -0.07 0.02 0.00 -0.00 7 1 0.11 -0.03 0.04 0.01 0.10 0.06 -0.01 0.01 0.00 8 1 0.06 0.01 -0.11 -0.02 0.01 0.02 -0.01 -0.00 0.01 9 6 -0.07 -0.11 -0.06 -0.01 0.02 0.01 -0.00 -0.00 0.00 10 7 -0.03 -0.04 -0.03 0.00 -0.13 -0.11 -0.00 0.01 0.01 11 1 0.07 -0.26 -0.26 -0.27 0.46 0.41 0.00 -0.01 -0.04 12 6 0.01 -0.03 -0.02 -0.01 0.03 0.02 0.00 -0.00 0.00 13 1 -0.27 0.12 0.03 -0.30 0.26 0.02 0.01 -0.00 -0.00 14 1 0.06 0.18 0.13 0.26 0.26 0.02 0.01 -0.00 -0.01 15 1 0.04 0.07 0.14 0.29 -0.22 0.08 -0.00 -0.00 -0.00 16 8 -0.01 -0.02 -0.02 -0.09 0.04 0.06 -0.01 0.01 0.01 17 1 -0.08 0.62 0.42 0.04 -0.09 -0.07 0.01 0.00 0.00 18 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.06 0.01 -0.02 -0.02 0.00 0.01 0.00 -0.00 0.00 20 1 -0.08 -0.03 0.07 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 21 1 -0.08 0.06 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.00 22 8 0.05 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 23 8 -0.01 0.04 0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.00 24 1 -0.01 0.02 0.01 0.02 -0.01 0.01 -0.49 0.45 -0.02 25 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.03 -0.05 26 1 -0.00 -0.02 -0.01 0.01 -0.00 -0.02 -0.36 -0.04 0.64 27 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 28 1 0.01 0.03 0.03 0.02 0.02 0.00 0.01 -0.04 -0.05 29 1 -0.05 -0.04 -0.04 -0.02 -0.04 -0.03 0.01 -0.04 -0.02 30 1 0.00 0.03 -0.07 -0.00 0.02 -0.05 0.00 0.03 0.02 64 65 66 A A A Frequencies -- 1701.7453 1722.2680 1774.5331 Red. masses -- 1.0953 3.3959 7.3704 Frc consts -- 1.8688 5.9348 13.6745 IR Inten -- 27.3702 219.4131 1099.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.23 -0.14 -0.19 0.17 -0.14 -0.18 2 8 -0.06 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 3 1 0.54 -0.48 -0.32 0.17 -0.15 -0.12 0.03 -0.01 -0.02 4 1 0.52 0.24 0.15 0.17 0.08 0.05 0.02 0.01 0.01 5 6 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.02 0.01 0.01 6 1 -0.02 -0.01 0.01 0.20 0.02 -0.02 0.16 0.02 -0.01 7 1 0.00 -0.00 -0.00 -0.10 0.04 -0.00 -0.08 0.02 -0.01 8 1 0.01 0.00 0.00 -0.07 -0.01 0.07 -0.06 -0.02 0.04 9 6 0.01 -0.01 -0.01 -0.15 0.08 0.07 0.37 -0.33 -0.25 10 7 0.00 -0.01 -0.01 -0.04 0.10 0.09 -0.03 0.07 0.06 11 1 -0.02 0.06 0.04 0.19 -0.51 -0.44 0.11 -0.18 -0.15 12 6 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 13 1 -0.01 0.01 0.00 0.08 -0.05 -0.02 0.05 -0.02 -0.01 14 1 -0.02 0.00 0.02 0.03 -0.04 -0.06 0.03 -0.03 -0.05 15 1 -0.01 0.01 -0.01 -0.04 0.01 0.00 0.01 -0.03 -0.00 16 8 0.01 -0.01 -0.01 -0.12 0.05 0.08 -0.11 0.06 0.08 17 1 -0.01 -0.02 -0.01 0.11 0.22 0.13 0.01 -0.40 -0.25 18 6 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.05 0.01 0.02 19 1 0.01 -0.00 -0.00 -0.07 0.02 0.02 0.24 -0.04 -0.07 20 1 -0.00 0.00 0.00 0.03 -0.01 -0.04 -0.11 0.01 0.10 21 1 -0.00 0.00 0.00 0.03 -0.03 -0.01 -0.10 0.08 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.07 0.04 23 8 -0.01 0.01 0.00 0.07 -0.06 -0.05 -0.21 0.19 0.15 24 1 -0.03 0.01 -0.01 0.08 -0.09 0.00 0.07 -0.08 -0.01 25 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 26 1 -0.04 -0.03 0.02 0.06 0.00 -0.14 0.08 0.01 -0.09 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.00 29 1 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.01 30 1 -0.01 0.02 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 2967.2671 3018.7396 3044.9623 Red. masses -- 1.0830 1.0458 1.0374 Frc consts -- 5.6182 5.6150 5.6672 IR Inten -- 2296.2122 103.8147 29.6502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 9 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.03 0.00 13 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.18 -0.23 -0.27 14 1 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.38 -0.43 0.50 15 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.32 0.31 -0.24 16 8 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.98 0.15 -0.02 -0.01 -0.00 0.00 0.04 0.01 -0.00 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 8 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.03 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.26 0.19 -0.14 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 -0.13 -0.15 0.25 -0.00 -0.00 0.00 30 1 0.01 0.01 0.00 0.68 0.50 0.24 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3065.5822 3070.4078 3097.9307 Red. masses -- 1.0369 1.0368 1.0906 Frc consts -- 5.7413 5.7587 6.1669 IR Inten -- 4.7314 2.4780 44.6089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 -0.33 -0.29 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 -0.22 0.60 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.33 0.43 -0.20 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.05 -0.00 -0.01 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.09 -0.37 -0.25 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.30 0.47 -0.21 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.18 -0.10 0.63 -0.00 -0.00 0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 25 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.49 -0.41 0.29 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.19 0.25 -0.45 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.34 0.26 0.12 73 74 75 A A A Frequencies -- 3119.5592 3133.1601 3145.1595 Red. masses -- 1.1027 1.1032 1.1002 Frc consts -- 6.3227 6.3808 6.4120 IR Inten -- 24.2757 36.4583 2.4761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.07 6 1 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.11 0.08 7 1 0.01 0.01 -0.03 0.00 0.00 -0.00 -0.25 -0.21 0.59 8 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.42 -0.53 0.22 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.01 -0.06 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.09 -0.13 -0.12 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 14 1 -0.31 0.33 -0.39 -0.01 0.01 -0.02 -0.02 0.02 -0.02 15 1 0.49 0.47 -0.35 -0.00 -0.00 0.00 0.01 0.01 -0.01 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 22 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 25 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.01 0.06 -0.07 0.00 -0.00 -0.00 28 1 -0.01 0.01 -0.01 0.45 -0.35 0.24 -0.00 0.00 -0.00 29 1 0.01 0.01 -0.01 -0.30 -0.35 0.63 0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3145.3318 3153.7966 3181.6540 Red. masses -- 1.1003 1.1025 1.1035 Frc consts -- 6.4133 6.4608 6.5817 IR Inten -- 5.5123 24.8568 7.6344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.05 6 1 -0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.66 0.59 7 1 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.08 -0.08 0.19 8 1 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.23 0.28 -0.14 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.06 -0.05 -0.05 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.40 0.52 0.61 -0.01 -0.01 -0.02 14 1 -0.00 0.00 -0.00 0.09 -0.13 0.13 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.23 0.23 -0.19 -0.01 -0.01 0.01 16 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.01 0.05 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.01 0.07 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.36 -0.56 0.24 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.20 -0.09 0.66 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3185.8935 3429.0486 3487.3309 Red. masses -- 1.1047 1.0646 1.0790 Frc consts -- 6.6064 7.3757 7.7313 IR Inten -- 7.9966 883.6003 664.2401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.05 -0.03 -0.02 -0.01 -0.00 -0.00 3 1 0.00 0.00 0.00 0.70 0.58 0.37 0.08 0.07 0.04 4 1 -0.00 0.00 -0.00 0.01 -0.07 -0.04 0.00 -0.01 -0.01 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.03 -0.00 11 1 -0.00 -0.00 0.00 -0.08 -0.03 -0.00 0.89 0.37 0.01 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.05 0.01 0.00 18 6 0.00 -0.08 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.19 0.72 0.48 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.18 0.28 -0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.08 -0.05 0.26 0.00 0.00 0.00 0.00 0.00 -0.00 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 0.02 0.03 -0.05 -0.03 -0.04 0.07 25 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 26 1 -0.00 -0.00 -0.00 0.09 -0.08 0.05 -0.14 0.12 -0.08 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3519.1912 3601.1183 3931.6342 Red. masses -- 1.0543 1.0908 1.0661 Frc consts -- 7.6931 8.3343 9.7098 IR Inten -- 140.3935 53.8583 35.8679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 3 1 -0.09 -0.07 -0.05 -0.01 -0.01 -0.01 0.06 0.02 0.01 4 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.45 0.75 0.48 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.20 0.08 0.00 0.04 0.01 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.18 0.23 -0.44 -0.33 -0.36 0.69 -0.00 -0.00 0.00 25 7 -0.05 0.02 0.01 -0.00 0.05 -0.06 0.00 0.00 0.00 26 1 0.55 -0.49 0.33 0.38 -0.30 0.20 -0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 29 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 30 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 7 and mass 14.00307 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 182.12666 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2227.072763274.928674465.89198 X 0.99971 0.02141 -0.01136 Y -0.02137 0.99976 0.00404 Z 0.01145 -0.00380 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03889 0.02645 0.01939 Rotational constants (GHZ): 0.81036 0.55108 0.40412 Zero-point vibrational energy 681522.2 (Joules/Mol) 162.88773 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.76 55.33 56.42 65.43 79.55 (Kelvin) 109.52 114.50 142.13 162.58 175.46 196.68 198.99 211.57 221.00 262.44 275.37 280.63 331.57 363.61 447.87 522.80 613.44 665.06 717.71 765.82 844.62 863.65 880.98 924.07 1155.40 1219.00 1255.68 1330.09 1391.96 1464.54 1478.90 1491.49 1523.75 1540.85 1548.12 1562.24 1621.82 1654.64 1734.22 1746.82 1947.19 1967.80 1979.38 2025.22 2078.37 2106.15 2108.28 2112.33 2121.56 2139.59 2153.37 2157.79 2163.01 2173.65 2186.50 2206.97 2237.30 2420.99 2448.43 2477.96 2553.16 4269.24 4343.29 4381.02 4410.69 4417.63 4457.23 4488.35 4507.92 4525.18 4525.43 4537.61 4577.69 4583.79 4933.64 5017.49 5063.33 5181.21 5656.74 Zero-point correction= 0.259578 (Hartree/Particle) Thermal correction to Energy= 0.278764 Thermal correction to Enthalpy= 0.279708 Thermal correction to Gibbs Free Energy= 0.209278 Sum of electronic and zero-point Energies= -649.682094 Sum of electronic and thermal Energies= -649.662908 Sum of electronic and thermal Enthalpies= -649.661964 Sum of electronic and thermal Free Energies= -649.732394 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 174.927 62.177 148.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.855 Vibrational 173.149 56.215 74.873 Vibration 1 0.593 1.986 6.854 Vibration 2 0.594 1.982 5.337 Vibration 3 0.594 1.981 5.299 Vibration 4 0.595 1.979 5.005 Vibration 5 0.596 1.975 4.619 Vibration 6 0.599 1.965 3.989 Vibration 7 0.600 1.963 3.901 Vibration 8 0.604 1.950 3.478 Vibration 9 0.607 1.939 3.217 Vibration 10 0.609 1.931 3.069 Vibration 11 0.614 1.917 2.850 Vibration 12 0.614 1.915 2.827 Vibration 13 0.617 1.906 2.710 Vibration 14 0.619 1.899 2.627 Vibration 15 0.630 1.864 2.304 Vibration 16 0.634 1.852 2.214 Vibration 17 0.636 1.847 2.179 Vibration 18 0.652 1.794 1.875 Vibration 19 0.664 1.758 1.712 Vibration 20 0.700 1.652 1.355 Vibration 21 0.737 1.548 1.108 Vibration 22 0.788 1.413 0.871 Vibration 23 0.820 1.334 0.760 Vibration 24 0.854 1.253 0.661 Vibration 25 0.887 1.179 0.582 Vibration 26 0.944 1.059 0.472 Vibration 27 0.958 1.031 0.449 Vibration 28 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.548411D-96 -96.260894 -221.648899 Total V=0 0.136976D+24 23.136644 53.274092 Vib (Bot) 0.277859-110 -110.556176 -254.565003 Vib (Bot) 1 0.115714D+02 1.063386 2.448538 Vib (Bot) 2 0.538047D+01 0.730821 1.682777 Vib (Bot) 3 0.527688D+01 0.722378 1.663336 Vib (Bot) 4 0.454733D+01 0.657757 1.514541 Vib (Bot) 5 0.373673D+01 0.572492 1.318212 Vib (Bot) 6 0.270716D+01 0.432514 0.995901 Vib (Bot) 7 0.258804D+01 0.412971 0.950901 Vib (Bot) 8 0.207801D+01 0.317648 0.731413 Vib (Bot) 9 0.181131D+01 0.257993 0.594051 Vib (Bot) 10 0.167495D+01 0.224002 0.515783 Vib (Bot) 11 0.148878D+01 0.172831 0.397959 Vib (Bot) 12 0.147085D+01 0.167570 0.385843 Vib (Bot) 13 0.138009D+01 0.139906 0.322146 Vib (Bot) 14 0.131870D+01 0.120147 0.276650 Vib (Bot) 15 0.110022D+01 0.041478 0.095506 Vib (Bot) 16 0.104516D+01 0.019183 0.044170 Vib (Bot) 17 0.102420D+01 0.010385 0.023913 Vib (Bot) 18 0.854477D+00 -0.068300 -0.157266 Vib (Bot) 19 0.771274D+00 -0.112791 -0.259711 Vib (Bot) 20 0.606997D+00 -0.216813 -0.499231 Vib (Bot) 21 0.503289D+00 -0.298182 -0.686590 Vib (Bot) 22 0.409819D+00 -0.387408 -0.892039 Vib (Bot) 23 0.367281D+00 -0.435001 -1.001627 Vib (Bot) 24 0.329819D+00 -0.481725 -1.109212 Vib (Bot) 25 0.299830D+00 -0.523125 -1.204539 Vib (Bot) 26 0.257743D+00 -0.588813 -1.355792 Vib (Bot) 27 0.248685D+00 -0.604350 -1.391568 Vib (Bot) 28 0.240770D+00 -0.618398 -1.423914 Vib (V=0) 0.694004D+09 8.841362 20.357989 Vib (V=0) 1 0.120822D+02 1.082146 2.491734 Vib (V=0) 2 0.590366D+01 0.771121 1.775572 Vib (V=0) 3 0.580052D+01 0.763467 1.757948 Vib (V=0) 4 0.507474D+01 0.705414 1.624275 Vib (V=0) 5 0.427004D+01 0.630432 1.451623 Vib (V=0) 6 0.325295D+01 0.512277 1.179562 Vib (V=0) 7 0.313590D+01 0.496362 1.142915 Vib (V=0) 8 0.263732D+01 0.421163 0.969764 Vib (V=0) 9 0.237905D+01 0.376404 0.866703 Vib (V=0) 10 0.224799D+01 0.351794 0.810035 Vib (V=0) 11 0.207050D+01 0.316075 0.727791 Vib (V=0) 12 0.205352D+01 0.312498 0.719553 Vib (V=0) 13 0.196787D+01 0.293996 0.676951 Vib (V=0) 14 0.191031D+01 0.281104 0.647267 Vib (V=0) 15 0.170850D+01 0.232615 0.535616 Vib (V=0) 16 0.165860D+01 0.219742 0.505975 Vib (V=0) 17 0.163973D+01 0.214773 0.494533 Vib (V=0) 18 0.149002D+01 0.173191 0.398787 Vib (V=0) 19 0.141916D+01 0.152033 0.350069 Vib (V=0) 20 0.128641D+01 0.109380 0.251858 Vib (V=0) 21 0.120944D+01 0.082583 0.190154 Vib (V=0) 22 0.114649D+01 0.059371 0.136707 Vib (V=0) 23 0.112040D+01 0.049373 0.113685 Vib (V=0) 24 0.109898D+01 0.040991 0.094385 Vib (V=0) 25 0.108301D+01 0.034632 0.079742 Vib (V=0) 26 0.106252D+01 0.026338 0.060646 Vib (V=0) 27 0.105843D+01 0.024662 0.056787 Vib (V=0) 28 0.105495D+01 0.023232 0.053494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.204300D+07 6.310268 14.529929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000203 0.000000509 0.000000297 2 8 0.000001159 -0.000000953 -0.000000470 3 1 -0.000000915 -0.000002242 0.000000635 4 1 0.000000108 -0.000000958 -0.000000704 5 6 0.000000189 -0.000000182 0.000000233 6 1 0.000000522 -0.000000781 0.000001156 7 1 -0.000000094 0.000000125 0.000000785 8 1 0.000000810 -0.000002977 0.000001981 9 6 0.000000166 0.000000607 0.000001605 10 7 -0.000000248 -0.000000226 0.000001009 11 1 -0.000000245 0.000001556 -0.000000506 12 6 -0.000000457 0.000000404 -0.000000589 13 1 -0.000000547 0.000001828 -0.000001065 14 1 -0.000000148 0.000003539 -0.000003966 15 1 -0.000000656 0.000001294 -0.000000285 16 8 0.000000491 -0.000000476 0.000001471 17 1 0.000000227 -0.000000126 0.000001380 18 6 -0.000000032 0.000000485 0.000001948 19 1 -0.000000297 0.000000481 0.000001031 20 1 0.000000043 0.000000225 0.000001815 21 1 0.000000443 -0.000000654 0.000001273 22 8 0.000000563 -0.000000341 0.000001895 23 8 -0.000000453 0.000000125 0.000000410 24 1 0.000000384 -0.000001252 -0.000001486 25 7 0.000000399 -0.000000931 -0.000000432 26 1 0.000000274 0.000000256 -0.000000983 27 6 -0.000000325 -0.000000161 -0.000001861 28 1 -0.000000250 -0.000000172 -0.000002669 29 1 -0.000000469 0.000000637 -0.000001783 30 1 -0.000000441 0.000000360 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003966 RMS 0.000001133 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133791D+01 0.340062D+01 0.113433D+02 x 0.613649D+00 0.155974D+01 0.520274D+01 y 0.848538D+00 0.215677D+01 0.719420D+01 z 0.832717D+00 0.211656D+01 0.706007D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115044D+03 0.170477D+02 0.189681D+02 aniso 0.360891D+02 0.534786D+01 0.595030D+01 xx 0.128008D+03 0.189689D+02 0.211057D+02 yx 0.178690D+01 0.264791D+00 0.294620D+00 yy 0.114904D+03 0.170270D+02 0.189451D+02 zx -0.718210D+01 -0.106428D+01 -0.118417D+01 zy 0.145973D+02 0.216310D+01 0.240677D+01 zz 0.102219D+03 0.151473D+02 0.168536D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -1.53158864 -1.91270186 -2.75650901 8 -2.61287150 3.79490664 -3.04393875 1 -1.90706186 3.90834456 -1.32944968 1 -1.22409218 3.19158287 -4.03822232 6 -3.55432255 -1.98194219 -4.75164899 1 -2.66306746 -2.25749998 -6.58309119 1 -4.89897606 -3.50807607 -4.39867861 1 -4.57385374 -0.18737621 -4.73300369 6 4.32307703 -1.49437721 1.88453639 7 -2.25547756 -1.74146480 -0.33909749 1 -0.81994951 -1.51046236 0.92097478 6 -4.80039727 -1.14525284 0.48444910 1 -4.86862654 -1.29565363 2.53670181 1 -5.32807097 0.77351073 -0.07656976 1 -6.17042474 -2.47822464 -0.29154223 8 0.73277228 -2.02997425 -3.35608967 1 3.06629251 -2.09057969 -1.47562082 6 6.70057488 -1.52984137 3.43440264 1 6.27565173 -1.07010537 5.39170761 1 7.58164020 -3.39042405 3.31154455 1 8.03622221 -0.15914561 2.66203172 8 4.68044280 -2.17563612 -0.46606765 8 2.27099826 -0.87713578 2.75031630 1 0.75352783 5.66774235 1.72896188 7 -0.46166106 4.18973236 1.82737787 1 0.60081776 2.63179511 2.19461462 6 -2.26708059 4.59895131 3.88316706 1 -3.41020994 6.26855657 3.47751853 1 -3.54601693 2.98419642 3.99682274 1 -1.38367308 4.84899901 5.74172472 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133791D+01 0.340062D+01 0.113433D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.133791D+01 0.340062D+01 0.113433D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115044D+03 0.170477D+02 0.189681D+02 aniso 0.360891D+02 0.534786D+01 0.595030D+01 xx 0.129739D+03 0.192253D+02 0.213910D+02 yx -0.450939D+01 -0.668223D+00 -0.743498D+00 yy 0.941821D+02 0.139563D+02 0.155285D+02 zx 0.143674D+01 0.212903D+00 0.236886D+00 zy 0.819471D+01 0.121433D+01 0.135113D+01 zz 0.121210D+03 0.179615D+02 0.199849D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\ROOT\04-Aug-2018\0\\# opt=calcall freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-xylene) pop=a lways integral=(acc2e=14,grid=ultrafine) scf=conver=10\\Title Card Req uired\\0,1\C,-1.1929527756,-1.541028795,0.1057895179\O,-2.3022580322,0 .7365993721,-1.64201479\H,-1.5718225981,1.2901910888,-1.2867107155\H,- 1.846723582,0.0310206934,-2.104082686\C,-2.6022228984,-2.0462708559,-0 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0065,-0.00000127,-0.00000056,0.00000034,-0.00000190,0.00000045,-0.0000 0012,-0.00000041,-0.00000038,0.00000125,0.00000149,-0.00000040,0.00000 093,0.00000043,-0.00000027,-0.00000026,0.00000098,0.00000032,0.0000001 6,0.00000186,0.00000025,0.00000017,0.00000267,0.00000047,-0.00000064,0 .00000178,0.00000044,-0.00000036,0.00000213\\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 2 days 21 hours 52 minutes 16.2 seconds. Elapsed time: 0 days 1 hours 25 minutes 40.2 seconds. File lengths (MBytes): RWF= 403 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 4 12:32:37 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,25=1,27=14,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=10,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.1929527756,-1.541028795,0.1057895179 O,0,-2.3022580322,0.7365993721,-1.64201479 H,0,-1.5718225981,1.2901910888,-1.2867107155 H,0,-1.846723582,0.0310206934,-2.104082686 C,0,-2.6022228984,-2.0462708559,-0.0371475354 H,0,-2.6101174798,-2.8551660468,-0.7641910337 H,0,-2.9910445415,-2.4075922203,0.9176721141 H,0,-3.23752411,-1.2290812496,-0.3858414065 C,0,2.5902303772,-0.372423336,0.0729618503 N,0,-0.9558548722,-0.5928687611,1.0202182987 H,0,-0.0107880211,-0.2142363447,1.0092854728 C,0,-1.9846273536,0.1622733167,1.7090504568 H,0,-1.5036702685,0.7976647003,2.4520199531 H,0,-2.5458751297,0.7876766898,1.0083740871 H,0,-2.6774775907,-0.4986666918,2.2333639993 O,0,-0.2844773573,-2.0037766679,-0.6019223932 H,0,1.2524163098,-1.6181839229,-0.5286071046 C,0,4.0647510635,-0.0919539092,0.0182776673 H,0,4.3004932729,0.7882357509,0.6117765371 H,0,4.6172502201,-0.9572545954,0.3884119436 H,0,4.3623785995,0.0676024989,-1.0203223413 O,0,2.2489331103,-1.4663626714,-0.5593300974 O,0,1.7966962593,0.3585008463,0.6490267206 H,0,0.2289251063,2.7644111364,-1.5156380377 N,0,-0.1666202391,2.324525076,-0.6922328253 H,0,0.5596682794,1.7269426422,-0.3062854152 C,0,-0.5379834397,3.3486466293,0.2857232162 H,0,-1.3213346967,3.9854309785,-0.1307783671 H,0,-0.9462149066,2.8655023075,1.1755143038 H,0,0.2962522944,3.9881073408,0.5995236099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5039 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3384 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.2411 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.983 calculate D2E/DX2 analytically ! ! R5 R(2,4) 0.9586 calculate D2E/DX2 analytically ! ! R6 R(3,25) 1.8433 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0876 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(9,18) 1.502 calculate D2E/DX2 analytically ! ! R11 R(9,22) 1.3088 calculate D2E/DX2 analytically ! ! R12 R(9,23) 1.223 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0182 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.4502 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5862 calculate D2E/DX2 analytically ! ! R19 R(17,22) 1.0085 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0875 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0913 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0921 calculate D2E/DX2 analytically ! ! R23 R(23,26) 2.0774 calculate D2E/DX2 analytically ! ! R24 R(24,25) 1.0139 calculate D2E/DX2 analytically ! ! R25 R(25,26) 1.0166 calculate D2E/DX2 analytically ! ! R26 R(25,27) 1.4639 calculate D2E/DX2 analytically ! ! R27 R(27,28) 1.0921 calculate D2E/DX2 analytically ! ! R28 R(27,29) 1.0917 calculate D2E/DX2 analytically ! ! R29 R(27,30) 1.097 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 117.9646 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 120.4292 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 121.6044 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 103.6297 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 108.6742 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 111.1966 calculate D2E/DX2 analytically ! ! A7 A(1,5,8) 108.9072 calculate D2E/DX2 analytically ! ! A8 A(6,5,7) 109.6142 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 109.8041 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 108.6307 calculate D2E/DX2 analytically ! ! A11 A(18,9,22) 113.2346 calculate D2E/DX2 analytically ! ! A12 A(18,9,23) 122.8557 calculate D2E/DX2 analytically ! ! A13 A(22,9,23) 123.909 calculate D2E/DX2 analytically ! ! A14 A(1,10,11) 114.8686 calculate D2E/DX2 analytically ! ! A15 A(1,10,12) 124.592 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 118.0298 calculate D2E/DX2 analytically ! ! A17 A(10,12,13) 108.326 calculate D2E/DX2 analytically ! ! A18 A(10,12,14) 110.9381 calculate D2E/DX2 analytically ! ! A19 A(10,12,15) 111.2905 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 109.2568 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 107.802 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 109.1522 calculate D2E/DX2 analytically ! ! A23 A(1,16,17) 126.316 calculate D2E/DX2 analytically ! ! A24 A(9,18,19) 110.1268 calculate D2E/DX2 analytically ! ! A25 A(9,18,20) 109.6703 calculate D2E/DX2 analytically ! ! A26 A(9,18,21) 109.2354 calculate D2E/DX2 analytically ! ! A27 A(19,18,20) 110.2987 calculate D2E/DX2 analytically ! ! A28 A(19,18,21) 109.9801 calculate D2E/DX2 analytically ! ! A29 A(20,18,21) 107.4822 calculate D2E/DX2 analytically ! ! A30 A(9,22,17) 111.6408 calculate D2E/DX2 analytically ! ! A31 A(9,23,26) 124.2941 calculate D2E/DX2 analytically ! ! A32 A(3,25,24) 106.197 calculate D2E/DX2 analytically ! ! A33 A(3,25,26) 109.7066 calculate D2E/DX2 analytically ! ! A34 A(3,25,27) 114.4943 calculate D2E/DX2 analytically ! ! A35 A(24,25,26) 106.5366 calculate D2E/DX2 analytically ! ! A36 A(24,25,27) 109.7537 calculate D2E/DX2 analytically ! ! A37 A(26,25,27) 109.8053 calculate D2E/DX2 analytically ! ! A38 A(25,27,28) 109.5786 calculate D2E/DX2 analytically ! ! A39 A(25,27,29) 109.2527 calculate D2E/DX2 analytically ! ! A40 A(25,27,30) 113.9527 calculate D2E/DX2 analytically ! ! A41 A(28,27,29) 107.4983 calculate D2E/DX2 analytically ! ! A42 A(28,27,30) 108.3428 calculate D2E/DX2 analytically ! ! A43 A(29,27,30) 108.0116 calculate D2E/DX2 analytically ! ! A44 L(2,3,25,1,-1) 180.7684 calculate D2E/DX2 analytically ! ! A45 L(16,17,22,24,-1) 184.3504 calculate D2E/DX2 analytically ! ! A46 L(23,26,25,1,-1) 172.4113 calculate D2E/DX2 analytically ! ! A47 L(2,3,25,1,-2) 177.5439 calculate D2E/DX2 analytically ! ! A48 L(16,17,22,24,-2) 185.4602 calculate D2E/DX2 analytically ! ! A49 L(23,26,25,1,-2) 174.6066 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,6) -175.9926 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,7) -55.2539 calculate D2E/DX2 analytically ! ! D3 D(10,1,5,8) 64.4172 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,6) 3.5143 calculate D2E/DX2 analytically ! ! D5 D(16,1,5,7) 124.253 calculate D2E/DX2 analytically ! ! D6 D(16,1,5,8) -116.0759 calculate D2E/DX2 analytically ! ! D7 D(5,1,10,11) -173.7126 calculate D2E/DX2 analytically ! ! D8 D(5,1,10,12) -12.1165 calculate D2E/DX2 analytically ! ! D9 D(16,1,10,11) 6.7866 calculate D2E/DX2 analytically ! ! D10 D(16,1,10,12) 168.3827 calculate D2E/DX2 analytically ! ! D11 D(5,1,16,17) -177.3612 calculate D2E/DX2 analytically ! ! D12 D(10,1,16,17) 2.1274 calculate D2E/DX2 analytically ! ! D13 D(4,2,25,24) 70.4439 calculate D2E/DX2 analytically ! ! D14 D(4,2,25,26) -43.9073 calculate D2E/DX2 analytically ! ! D15 D(4,2,25,27) -168.4091 calculate D2E/DX2 analytically ! ! D16 D(22,9,18,19) -176.2888 calculate D2E/DX2 analytically ! ! D17 D(22,9,18,20) -54.7297 calculate D2E/DX2 analytically ! ! D18 D(22,9,18,21) 62.8266 calculate D2E/DX2 analytically ! ! D19 D(23,9,18,19) 3.996 calculate D2E/DX2 analytically ! ! D20 D(23,9,18,20) 125.5552 calculate D2E/DX2 analytically ! ! D21 D(23,9,18,21) -116.8885 calculate D2E/DX2 analytically ! ! D22 D(18,9,22,17) -178.4657 calculate D2E/DX2 analytically ! ! D23 D(23,9,22,17) 1.2459 calculate D2E/DX2 analytically ! ! D24 D(18,9,23,26) 101.5677 calculate D2E/DX2 analytically ! ! D25 D(22,9,23,26) -78.1169 calculate D2E/DX2 analytically ! ! D26 D(1,10,12,13) 175.2014 calculate D2E/DX2 analytically ! ! D27 D(1,10,12,14) -64.8833 calculate D2E/DX2 analytically ! ! D28 D(1,10,12,15) 56.8598 calculate D2E/DX2 analytically ! ! D29 D(11,10,12,13) -23.7341 calculate D2E/DX2 analytically ! ! D30 D(11,10,12,14) 96.1812 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,15) -142.0757 calculate D2E/DX2 analytically ! ! D32 D(1,16,22,9) -16.3989 calculate D2E/DX2 analytically ! ! D33 D(9,23,25,3) 78.869 calculate D2E/DX2 analytically ! ! D34 D(9,23,25,24) -36.4573 calculate D2E/DX2 analytically ! ! D35 D(9,23,25,27) -158.0041 calculate D2E/DX2 analytically ! ! D36 D(3,25,27,28) -55.8293 calculate D2E/DX2 analytically ! ! D37 D(3,25,27,29) 61.7035 calculate D2E/DX2 analytically ! ! D38 D(3,25,27,30) -177.3959 calculate D2E/DX2 analytically ! ! D39 D(24,25,27,28) 63.4657 calculate D2E/DX2 analytically ! ! D40 D(24,25,27,29) -179.0016 calculate D2E/DX2 analytically ! ! D41 D(24,25,27,30) -58.1009 calculate D2E/DX2 analytically ! ! D42 D(26,25,27,28) -179.7418 calculate D2E/DX2 analytically ! ! D43 D(26,25,27,29) -62.209 calculate D2E/DX2 analytically ! ! D44 D(26,25,27,30) 58.6916 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192953 -1.541029 0.105790 2 8 0 -2.302258 0.736599 -1.642015 3 1 0 -1.571823 1.290191 -1.286711 4 1 0 -1.846724 0.031021 -2.104083 5 6 0 -2.602223 -2.046271 -0.037148 6 1 0 -2.610117 -2.855166 -0.764191 7 1 0 -2.991045 -2.407592 0.917672 8 1 0 -3.237524 -1.229081 -0.385841 9 6 0 2.590230 -0.372423 0.072962 10 7 0 -0.955855 -0.592869 1.020218 11 1 0 -0.010788 -0.214236 1.009285 12 6 0 -1.984627 0.162273 1.709050 13 1 0 -1.503670 0.797665 2.452020 14 1 0 -2.545875 0.787677 1.008374 15 1 0 -2.677478 -0.498667 2.233364 16 8 0 -0.284477 -2.003777 -0.601922 17 1 0 1.252416 -1.618184 -0.528607 18 6 0 4.064751 -0.091954 0.018278 19 1 0 4.300493 0.788236 0.611777 20 1 0 4.617250 -0.957255 0.388412 21 1 0 4.362379 0.067602 -1.020322 22 8 0 2.248933 -1.466363 -0.559330 23 8 0 1.796696 0.358501 0.649027 24 1 0 0.228925 2.764411 -1.515638 25 7 0 -0.166620 2.324525 -0.692233 26 1 0 0.559668 1.726943 -0.306285 27 6 0 -0.537983 3.348647 0.285723 28 1 0 -1.321335 3.985431 -0.130778 29 1 0 -0.946215 2.865502 1.175514 30 1 0 0.296252 3.988107 0.599524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.077819 0.000000 3 H 3.177799 0.982975 0.000000 4 H 2.789676 0.958572 1.526164 0.000000 5 C 1.503909 3.226445 3.708788 3.026242 0.000000 6 H 2.119476 3.710274 4.305237 3.272332 1.087642 7 H 2.154813 4.112465 4.532890 4.048124 1.092436 8 H 2.125861 2.513284 3.151644 2.544511 1.092243 9 C 3.959696 5.301652 4.683554 4.958715 5.456690 10 N 1.338433 3.266156 3.040929 3.308193 2.437402 11 H 1.993539 3.631021 3.157805 3.622688 3.341692 12 C 2.469500 3.414730 3.227567 3.817883 2.882412 13 H 3.327286 4.171641 3.771649 4.632872 3.935828 14 H 2.840410 2.662052 2.543367 3.278525 3.021183 15 H 2.795873 4.084756 4.100416 4.447939 2.748811 16 O 1.241096 3.558496 3.602279 2.972793 2.385942 17 H 2.527497 4.406857 4.124281 3.847943 3.909352 18 C 5.454441 6.631883 5.948469 6.282123 6.947731 19 H 5.988276 6.977003 6.191955 6.762954 7.490195 20 H 5.846292 7.407521 6.794238 6.998012 7.313539 21 H 5.892158 6.726919 6.064687 6.303081 7.344438 22 O 3.506357 5.170937 4.767163 4.626318 4.913520 23 O 3.583479 4.710972 3.995253 4.578358 5.060064 24 H 4.815348 3.245748 2.338466 3.482242 5.774426 25 N 4.078321 2.825693 1.843324 3.174308 5.046301 26 H 3.731102 3.309921 2.386470 3.449485 4.930226 27 C 4.936627 3.694811 2.789016 4.293089 5.785366 28 H 5.533010 3.714963 2.943339 4.450542 6.166917 29 H 4.541223 3.782797 2.989238 4.427297 5.323385 30 H 5.747421 4.727479 3.785015 5.249797 6.724599 6 7 8 9 10 6 H 0.000000 7 H 1.781598 0.000000 8 H 1.783519 1.774482 0.000000 9 C 5.823097 6.000506 5.908222 0.000000 10 N 3.322452 2.728687 2.754593 3.677038 0.000000 11 H 4.108070 3.701504 3.658977 2.768939 1.018152 12 C 3.951342 2.871126 2.809660 4.887945 1.450208 13 H 4.991133 3.852295 3.894535 4.877402 2.069720 14 H 4.051718 3.227405 2.547455 5.347935 2.105757 15 H 3.813524 2.339523 2.776219 5.694912 2.108218 16 O 2.481894 3.130134 3.060609 3.373533 2.252276 17 H 4.062609 4.552126 4.509030 1.924461 2.885584 18 C 7.266462 7.480330 7.401324 1.501954 5.144053 19 H 7.932478 7.967020 7.866798 2.135989 5.450089 20 H 7.560781 7.763359 7.897521 2.133154 5.620628 21 H 7.564647 7.997202 7.735792 2.128239 5.734425 22 O 5.057778 5.524927 5.494326 1.308809 3.678129 23 O 5.634257 5.535874 5.379102 1.223028 2.935886 24 H 6.340701 6.560398 5.407466 4.235463 4.370995 25 N 5.727570 5.741263 4.706638 3.931829 3.473696 26 H 5.590433 5.585697 4.812803 2.945225 3.072124 27 C 6.624451 6.288971 5.356688 4.865938 4.031085 28 H 6.989702 6.690136 5.561293 5.859415 4.734891 29 H 6.265547 5.661567 4.945052 4.919983 3.461869 30 H 7.558908 7.198091 6.377898 4.955182 4.767609 11 12 13 14 15 11 H 0.000000 12 C 2.127786 0.000000 13 H 2.309572 1.089516 0.000000 14 H 2.725894 1.094110 1.780563 0.000000 15 H 2.947966 1.091690 1.762416 1.781179 0.000000 16 O 2.423500 3.594840 4.319846 3.936901 4.003830 17 H 2.435543 4.319212 4.724032 4.751578 4.932126 18 C 4.196078 6.286360 6.141811 6.741989 7.108422 19 H 4.444110 6.410817 6.088916 6.857846 7.278581 20 H 4.728245 6.825117 6.693571 7.398615 7.538382 21 H 4.829423 6.909625 6.855704 7.235889 7.776034 22 O 3.022369 5.071591 5.317526 5.525267 5.745006 23 O 1.929978 3.931992 3.786300 4.378498 4.823183 24 H 3.912166 4.697824 4.755238 4.240004 5.757592 25 N 3.060189 3.707647 3.742370 3.303759 4.778486 26 H 2.413363 3.603222 3.567797 3.500707 4.677849 27 C 3.673637 3.777779 3.483231 3.333530 4.813788 28 H 4.544720 4.294352 4.106817 3.608712 5.247421 29 H 3.222956 2.944556 2.493226 2.627586 3.928607 30 H 4.233423 4.590258 4.104922 4.299721 5.625268 16 17 18 19 20 16 O 0.000000 17 H 1.586222 0.000000 18 C 4.791190 3.246180 0.000000 19 H 5.503667 4.047481 1.087451 0.000000 20 H 5.109100 3.549628 1.091329 1.788005 0.000000 21 H 5.104796 3.571488 1.092122 1.785186 1.760632 22 O 2.590134 1.008484 2.349431 3.265517 2.601217 23 O 3.387700 2.364391 2.396837 2.540681 3.123245 24 H 4.882015 4.607483 5.022477 5.000883 6.060825 25 N 4.330848 4.193494 4.924297 4.900584 5.901126 26 H 3.836437 3.423331 3.962238 3.964566 4.914417 27 C 5.431447 5.342104 5.752775 5.483874 6.717720 28 H 6.096528 6.179236 6.757012 6.509869 7.743803 29 H 5.225615 5.276500 5.932582 5.671048 6.795965 30 H 6.138680 5.798054 5.584472 5.125746 6.570555 21 22 23 24 25 21 H 0.000000 22 O 2.651832 0.000000 23 O 3.074748 2.234898 0.000000 24 H 4.960197 4.784810 3.596121 0.000000 25 N 5.070816 4.497042 3.085262 1.013880 0.000000 26 H 4.209972 3.621443 2.077376 1.627349 1.016639 27 C 6.040245 5.627196 3.810996 2.043130 1.463945 28 H 6.960263 6.530890 4.846115 2.410815 2.099334 29 H 6.389922 5.655414 3.753106 2.938277 2.094971 30 H 5.876023 5.908227 3.927827 2.444560 2.156477 26 27 28 29 30 26 H 0.000000 27 C 2.045785 0.000000 28 H 2.944443 1.092066 0.000000 29 H 2.399944 1.091700 1.761067 0.000000 30 H 2.450050 1.096964 1.774806 1.770800 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195102 -1.532746 0.102284 2 8 0 -2.291323 0.733677 -1.668195 3 1 0 -1.563923 1.289730 -1.310515 4 1 0 -1.831890 0.025462 -2.122301 5 6 0 -2.603016 -2.039422 -0.048715 6 1 0 -2.604861 -2.852763 -0.770823 7 1 0 -2.999267 -2.395039 0.905192 8 1 0 -3.235822 -1.224642 -0.407439 9 6 0 2.587809 -0.362842 0.092272 10 7 0 -0.965596 -0.578903 1.012730 11 1 0 -0.020606 -0.199964 1.006965 12 6 0 -2.000064 0.180035 1.688742 13 1 0 -1.525236 0.820163 2.431589 14 1 0 -2.555961 0.800904 0.979817 15 1 0 -2.696815 -0.477957 2.211593 16 8 0 -0.280881 -1.999459 -0.595354 17 1 0 1.255246 -1.612806 -0.512228 18 6 0 4.062617 -0.082120 0.047555 19 1 0 4.293336 0.801786 0.637493 20 1 0 4.612471 -0.944913 0.427357 21 1 0 4.368412 0.071185 -0.989613 22 8 0 2.251922 -1.460775 -0.535983 23 8 0 1.789474 0.371281 0.657535 24 1 0 0.238062 2.763243 -1.534203 25 7 0 -0.163843 2.328255 -0.711276 26 1 0 0.559574 1.733342 -0.315926 27 6 0 -0.543309 3.358203 0.257406 28 1 0 -1.323560 3.992107 -0.169189 29 1 0 -0.958411 2.880359 1.146881 30 1 0 0.288186 3.999912 0.573880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8103647 0.5510780 0.4041166 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.2302077466 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 on. Nuclear repulsion after empirical dispersion term = 796.2105190562 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1641 128. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2238 1704. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941671650 A.U. after 1 cycles NFock= 1 Conv=0.24D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793628. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.77D+00 3.26D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.62D-02 3.19D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.31D-04 2.92D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.04D-06 1.94D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.61D-08 1.16D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.79D-11 1.19D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.38D-13 8.55D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.43D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 115.04 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27209 -19.23639 -19.22045 -19.20171 -14.45142 Alpha occ. eigenvalues -- -14.41787 -10.42425 -10.39515 -10.31509 -10.30126 Alpha occ. eigenvalues -- -10.29015 -10.28043 -1.21059 -1.14983 -1.11667 Alpha occ. eigenvalues -- -1.07427 -1.02826 -0.98602 -0.85661 -0.84242 Alpha occ. eigenvalues -- -0.80471 -0.76251 -0.70772 -0.67313 -0.61279 Alpha occ. eigenvalues -- -0.58740 -0.58585 -0.58204 -0.57276 -0.56775 Alpha occ. eigenvalues -- -0.56271 -0.55969 -0.53232 -0.50631 -0.50309 Alpha occ. eigenvalues -- -0.49794 -0.49511 -0.48418 -0.48086 -0.47702 Alpha occ. eigenvalues -- -0.46313 -0.46120 -0.45442 -0.44190 -0.40511 Alpha occ. eigenvalues -- -0.37404 -0.36683 -0.35363 -0.34215 -0.33683 Alpha virt. eigenvalues -- 0.07790 0.09266 0.11013 0.13219 0.13856 Alpha virt. eigenvalues -- 0.14556 0.16608 0.17510 0.18022 0.18952 Alpha virt. eigenvalues -- 0.19775 0.19934 0.20382 0.21662 0.22526 Alpha virt. eigenvalues -- 0.23282 0.24203 0.25062 0.26521 0.27033 Alpha virt. eigenvalues -- 0.28459 0.28973 0.31251 0.33159 0.34879 Alpha virt. eigenvalues -- 0.36311 0.37291 0.38552 0.39181 0.39441 Alpha virt. eigenvalues -- 0.40588 0.41742 0.42163 0.42623 0.43363 Alpha virt. eigenvalues -- 0.45944 0.48268 0.48522 0.49154 0.50085 Alpha virt. eigenvalues -- 0.51440 0.51971 0.53841 0.54886 0.56164 Alpha virt. eigenvalues -- 0.57169 0.57192 0.58606 0.60640 0.62447 Alpha virt. eigenvalues -- 0.63895 0.64448 0.65243 0.65624 0.66140 Alpha virt. eigenvalues -- 0.66677 0.66919 0.67733 0.68555 0.69300 Alpha virt. eigenvalues -- 0.69795 0.70897 0.72011 0.73474 0.75004 Alpha virt. eigenvalues -- 0.76757 0.78073 0.81787 0.83065 0.85073 Alpha virt. eigenvalues -- 0.85703 0.86616 0.88203 0.89904 0.91618 Alpha virt. eigenvalues -- 0.93254 0.95600 0.95686 0.98270 0.99905 Alpha virt. eigenvalues -- 1.03020 1.04494 1.07192 1.09796 1.10484 Alpha virt. eigenvalues -- 1.11587 1.14082 1.14400 1.15800 1.18038 Alpha virt. eigenvalues -- 1.20472 1.21615 1.23963 1.26010 1.28536 Alpha virt. eigenvalues -- 1.29835 1.33836 1.34346 1.36665 1.39086 Alpha virt. eigenvalues -- 1.40145 1.42105 1.43969 1.47887 1.48636 Alpha virt. eigenvalues -- 1.49384 1.50174 1.51169 1.52130 1.52462 Alpha virt. eigenvalues -- 1.53489 1.54715 1.55373 1.55970 1.56705 Alpha virt. eigenvalues -- 1.57296 1.57606 1.58220 1.59455 1.60449 Alpha virt. eigenvalues -- 1.61222 1.61674 1.63156 1.63327 1.64203 Alpha virt. eigenvalues -- 1.66503 1.68758 1.70266 1.71569 1.72897 Alpha virt. eigenvalues -- 1.75663 1.78853 1.79555 1.81516 1.82000 Alpha virt. eigenvalues -- 1.82967 1.84373 1.85441 1.86439 1.87877 Alpha virt. eigenvalues -- 1.90185 1.90707 1.91536 1.93115 1.94567 Alpha virt. eigenvalues -- 1.96500 1.97021 2.01868 2.06662 2.09394 Alpha virt. eigenvalues -- 2.10193 2.12395 2.13249 2.14377 2.16574 Alpha virt. eigenvalues -- 2.17091 2.18838 2.23630 2.24725 2.27354 Alpha virt. eigenvalues -- 2.29232 2.30032 2.35851 2.36354 2.38808 Alpha virt. eigenvalues -- 2.40791 2.42033 2.43124 2.44745 2.45006 Alpha virt. eigenvalues -- 2.46888 2.48955 2.49157 2.51576 2.52192 Alpha virt. eigenvalues -- 2.52511 2.53907 2.55149 2.56323 2.57767 Alpha virt. eigenvalues -- 2.58775 2.59822 2.60956 2.61341 2.62551 Alpha virt. eigenvalues -- 2.63621 2.64148 2.65222 2.65872 2.67346 Alpha virt. eigenvalues -- 2.69249 2.72654 2.72997 2.73542 2.74805 Alpha virt. eigenvalues -- 2.79442 2.84391 2.85106 2.87758 2.89387 Alpha virt. eigenvalues -- 2.92490 2.93998 2.94892 2.95525 2.97967 Alpha virt. eigenvalues -- 3.00015 3.02020 3.05921 3.09776 3.12068 Alpha virt. eigenvalues -- 3.13509 3.15028 3.19827 3.21162 3.25786 Alpha virt. eigenvalues -- 3.27671 3.29159 3.30960 3.31128 3.36539 Alpha virt. eigenvalues -- 3.37514 3.40210 3.43398 3.44950 3.51113 Alpha virt. eigenvalues -- 3.55700 3.59923 3.70265 3.73887 3.76416 Alpha virt. eigenvalues -- 3.83540 3.85705 3.87099 3.87758 3.88455 Alpha virt. eigenvalues -- 3.89901 3.90871 3.94660 3.96207 3.98775 Alpha virt. eigenvalues -- 3.99510 4.06403 4.10308 4.23099 4.24456 Alpha virt. eigenvalues -- 4.26435 4.82668 4.91884 4.92859 4.94189 Alpha virt. eigenvalues -- 5.01863 5.07573 5.08568 5.12208 5.20541 Alpha virt. eigenvalues -- 5.24443 5.37574 5.44134 5.71342 5.78221 Alpha virt. eigenvalues -- 5.85410 5.96824 23.88712 23.93172 24.01612 Alpha virt. eigenvalues -- 24.02859 24.04716 24.06933 35.70652 35.73282 Alpha virt. eigenvalues -- 50.00267 50.05455 50.11222 50.12823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582160 0.021895 -0.002190 0.000833 0.319745 -0.026386 2 O 0.021895 7.895536 0.317686 0.319460 -0.013010 -0.000151 3 H -0.002190 0.317686 0.388576 -0.037117 0.000869 0.000006 4 H 0.000833 0.319460 -0.037117 0.468268 0.000701 0.000353 5 C 0.319745 -0.013010 0.000869 0.000701 5.089876 0.388348 6 H -0.026386 -0.000151 0.000006 0.000353 0.388348 0.502676 7 H -0.032411 0.000398 -0.000088 0.000161 0.392415 -0.015586 8 H -0.018660 0.025228 -0.001524 -0.005616 0.374567 -0.015226 9 C 0.003455 -0.000015 0.000055 -0.000011 0.000100 -0.000013 10 N 0.361835 -0.005135 0.003820 -0.001517 -0.096473 0.006917 11 H -0.032173 -0.000372 0.000645 0.000298 0.006317 -0.000305 12 C -0.051853 -0.004746 -0.000414 0.000612 -0.001076 0.000264 13 H 0.004778 0.000162 -0.000112 -0.000034 -0.000224 0.000016 14 H -0.000256 0.017259 -0.003769 -0.000853 -0.005789 -0.000100 15 H -0.009831 0.000038 0.000222 -0.000069 0.004435 0.000251 16 O 0.555437 -0.001712 -0.000262 0.005005 -0.078754 0.009780 17 H -0.011941 -0.000037 0.000067 0.000024 0.002202 0.000061 18 C 0.000072 -0.000000 0.000001 -0.000001 0.000001 -0.000000 19 H -0.000004 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 20 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000006 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.000995 0.000001 -0.000004 0.000015 -0.000133 0.000015 23 O 0.000469 -0.000001 -0.000058 -0.000004 0.000020 0.000005 24 H -0.000078 0.001629 -0.004116 0.000090 0.000006 -0.000000 25 N -0.000198 -0.030595 0.067502 0.003702 0.000025 0.000000 26 H 0.001914 0.001743 -0.004630 0.000085 -0.000045 0.000003 27 C -0.000059 0.000909 -0.006274 -0.000018 0.000003 -0.000000 28 H -0.000012 0.000616 -0.002336 -0.000007 0.000001 -0.000000 29 H 0.000100 0.000166 -0.002487 0.000037 0.000005 0.000000 30 H -0.000007 -0.000098 0.001655 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.032411 -0.018660 0.003455 0.361835 -0.032173 -0.051853 2 O 0.000398 0.025228 -0.000015 -0.005135 -0.000372 -0.004746 3 H -0.000088 -0.001524 0.000055 0.003820 0.000645 -0.000414 4 H 0.000161 -0.005616 -0.000011 -0.001517 0.000298 0.000612 5 C 0.392415 0.374567 0.000100 -0.096473 0.006317 -0.001076 6 H -0.015586 -0.015226 -0.000013 0.006917 -0.000305 0.000264 7 H 0.521491 -0.016460 0.000000 0.001089 -0.000216 -0.003952 8 H -0.016460 0.497387 0.000002 -0.003513 -0.000255 -0.000677 9 C 0.000000 0.000002 4.528698 -0.001023 -0.004397 0.000137 10 N 0.001089 -0.003513 -0.001023 6.703121 0.350938 0.281963 11 H -0.000216 -0.000255 -0.004397 0.350938 0.402867 -0.027930 12 C -0.003952 -0.000677 0.000137 0.281963 -0.027930 4.808467 13 H 0.000054 0.000358 -0.000008 -0.019041 -0.010988 0.402371 14 H 0.000331 0.004265 0.000005 -0.050386 0.002721 0.407235 15 H 0.001683 -0.002074 -0.000009 -0.028409 0.003168 0.407697 16 O 0.001310 0.000510 0.002316 -0.094266 0.000960 0.002664 17 H -0.000153 -0.000123 -0.027293 -0.001676 0.005924 -0.000158 18 C 0.000000 0.000000 0.338858 -0.000122 0.001732 0.000001 19 H -0.000000 -0.000000 -0.037096 0.000007 -0.000057 -0.000000 20 H -0.000000 -0.000000 -0.027429 0.000009 -0.000197 0.000000 21 H -0.000000 -0.000000 -0.024271 0.000004 -0.000021 0.000000 22 O 0.000007 0.000005 0.376886 0.000752 -0.002033 -0.000005 23 O 0.000001 0.000005 0.548752 -0.019440 0.049003 -0.000062 24 H -0.000000 -0.000013 0.000124 0.000022 -0.000098 0.000023 25 N 0.000001 0.000137 0.000069 0.000469 0.001044 0.000382 26 H 0.000009 -0.000044 -0.001171 0.000396 -0.002865 -0.000770 27 C -0.000001 0.000001 0.000051 -0.000342 0.000272 -0.000967 28 H -0.000000 -0.000001 -0.000004 -0.000007 -0.000046 0.000023 29 H 0.000003 -0.000037 0.000013 0.000280 -0.000342 0.000291 30 H -0.000000 0.000002 0.000019 -0.000027 0.000132 0.000111 13 14 15 16 17 18 1 C 0.004778 -0.000256 -0.009831 0.555437 -0.011941 0.000072 2 O 0.000162 0.017259 0.000038 -0.001712 -0.000037 -0.000000 3 H -0.000112 -0.003769 0.000222 -0.000262 0.000067 0.000001 4 H -0.000034 -0.000853 -0.000069 0.005005 0.000024 -0.000001 5 C -0.000224 -0.005789 0.004435 -0.078754 0.002202 0.000001 6 H 0.000016 -0.000100 0.000251 0.009780 0.000061 -0.000000 7 H 0.000054 0.000331 0.001683 0.001310 -0.000153 0.000000 8 H 0.000358 0.004265 -0.002074 0.000510 -0.000123 0.000000 9 C -0.000008 0.000005 -0.000009 0.002316 -0.027293 0.338858 10 N -0.019041 -0.050386 -0.028409 -0.094266 -0.001676 -0.000122 11 H -0.010988 0.002721 0.003168 0.000960 0.005924 0.001732 12 C 0.402371 0.407235 0.407697 0.002664 -0.000158 0.000001 13 H 0.527133 -0.025485 -0.020949 -0.000235 -0.000008 -0.000004 14 H -0.025485 0.540831 -0.033468 0.000204 -0.000006 -0.000000 15 H -0.020949 -0.033468 0.542593 -0.000098 -0.000006 -0.000000 16 O -0.000235 0.000204 -0.000098 8.024238 0.087571 0.000051 17 H -0.000008 -0.000006 -0.000006 0.087571 0.335481 0.005140 18 C -0.000004 -0.000000 -0.000000 0.000051 0.005140 4.970991 19 H 0.000001 0.000000 0.000000 0.000013 -0.000280 0.395720 20 H -0.000000 0.000000 0.000000 0.000006 -0.000117 0.391518 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000229 0.389766 22 O 0.000005 0.000000 0.000001 -0.035182 0.296260 -0.087649 23 O 0.000135 -0.000072 -0.000054 -0.001333 0.005301 -0.071722 24 H 0.000002 -0.000069 -0.000001 -0.000002 0.000006 0.000029 25 N -0.000219 -0.000263 0.000071 -0.000032 0.000057 -0.000048 26 H 0.000243 -0.000184 0.000038 0.000011 -0.000097 -0.000314 27 C -0.000567 0.000585 0.000051 0.000001 -0.000006 0.000004 28 H 0.000015 0.000184 -0.000015 0.000000 -0.000000 -0.000000 29 H 0.002341 -0.001797 0.000189 -0.000002 0.000001 0.000003 30 H -0.000050 0.000087 -0.000003 0.000000 -0.000000 -0.000006 19 20 21 22 23 24 1 C -0.000004 0.000003 -0.000006 0.000995 0.000469 -0.000078 2 O -0.000000 0.000000 0.000000 0.000001 -0.000001 0.001629 3 H -0.000001 -0.000000 -0.000000 -0.000004 -0.000058 -0.004116 4 H -0.000000 -0.000000 -0.000000 0.000015 -0.000004 0.000090 5 C 0.000000 0.000000 -0.000000 -0.000133 0.000020 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000007 0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000005 0.000005 -0.000013 9 C -0.037096 -0.027429 -0.024271 0.376886 0.548752 0.000124 10 N 0.000007 0.000009 0.000004 0.000752 -0.019440 0.000022 11 H -0.000057 -0.000197 -0.000021 -0.002033 0.049003 -0.000098 12 C -0.000000 0.000000 0.000000 -0.000005 -0.000062 0.000023 13 H 0.000001 -0.000000 0.000000 0.000005 0.000135 0.000002 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000072 -0.000069 15 H 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000001 16 O 0.000013 0.000006 0.000008 -0.035182 -0.001333 -0.000002 17 H -0.000280 -0.000117 -0.000229 0.296260 0.005301 0.000006 18 C 0.395720 0.391518 0.389766 -0.087649 -0.071722 0.000029 19 H 0.514938 -0.016459 -0.015395 0.004533 0.008670 -0.000002 20 H -0.016459 0.508172 -0.016860 0.004291 0.001557 -0.000000 21 H -0.015395 -0.016860 0.508128 0.003164 0.000764 0.000003 22 O 0.004533 0.004291 0.003164 7.855298 -0.081139 -0.000013 23 O 0.008670 0.001557 0.000764 -0.081139 7.976483 -0.000064 24 H -0.000002 -0.000000 0.000003 -0.000013 -0.000064 0.482912 25 N -0.000009 -0.000002 0.000036 0.000011 -0.009902 0.366097 26 H 0.000153 0.000068 -0.000258 -0.000053 0.027656 -0.028253 27 C 0.000006 -0.000000 -0.000001 0.000001 0.000457 -0.039441 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000018 -0.006319 29 H -0.000000 -0.000000 -0.000000 -0.000001 0.000213 0.008868 30 H 0.000009 0.000000 0.000000 0.000001 0.000187 -0.006120 25 26 27 28 29 30 1 C -0.000198 0.001914 -0.000059 -0.000012 0.000100 -0.000007 2 O -0.030595 0.001743 0.000909 0.000616 0.000166 -0.000098 3 H 0.067502 -0.004630 -0.006274 -0.002336 -0.002487 0.001655 4 H 0.003702 0.000085 -0.000018 -0.000007 0.000037 -0.000003 5 C 0.000025 -0.000045 0.000003 0.000001 0.000005 -0.000000 6 H 0.000000 0.000003 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000001 0.000009 -0.000001 -0.000000 0.000003 -0.000000 8 H 0.000137 -0.000044 0.000001 -0.000001 -0.000037 0.000002 9 C 0.000069 -0.001171 0.000051 -0.000004 0.000013 0.000019 10 N 0.000469 0.000396 -0.000342 -0.000007 0.000280 -0.000027 11 H 0.001044 -0.002865 0.000272 -0.000046 -0.000342 0.000132 12 C 0.000382 -0.000770 -0.000967 0.000023 0.000291 0.000111 13 H -0.000219 0.000243 -0.000567 0.000015 0.002341 -0.000050 14 H -0.000263 -0.000184 0.000585 0.000184 -0.001797 0.000087 15 H 0.000071 0.000038 0.000051 -0.000015 0.000189 -0.000003 16 O -0.000032 0.000011 0.000001 0.000000 -0.000002 0.000000 17 H 0.000057 -0.000097 -0.000006 -0.000000 0.000001 -0.000000 18 C -0.000048 -0.000314 0.000004 -0.000000 0.000003 -0.000006 19 H -0.000009 0.000153 0.000006 0.000000 -0.000000 0.000009 20 H -0.000002 0.000068 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000036 -0.000258 -0.000001 0.000000 -0.000000 0.000000 22 O 0.000011 -0.000053 0.000001 0.000000 -0.000001 0.000001 23 O -0.009902 0.027656 0.000457 -0.000018 0.000213 0.000187 24 H 0.366097 -0.028253 -0.039441 -0.006319 0.008868 -0.006120 25 N 6.613871 0.355344 0.287102 -0.030280 -0.035436 -0.033594 26 H 0.355344 0.469785 -0.041735 0.008342 -0.006368 -0.006933 27 C 0.287102 -0.041735 4.786654 0.407859 0.407433 0.417208 28 H -0.030280 0.008342 0.407859 0.551759 -0.024250 -0.033009 29 H -0.035436 -0.006368 0.407433 -0.024250 0.564583 -0.034661 30 H -0.033594 -0.006933 0.417208 -0.033009 -0.034661 0.582743 Mulliken charges: 1 1 C 0.332373 2 O -0.546852 3 H 0.284277 4 H 0.245605 5 C -0.384130 6 H 0.149074 7 H 0.149914 8 H 0.161757 9 C 0.323199 10 N -0.390242 11 H 0.256276 12 C -0.219629 13 H 0.140311 14 H 0.148790 15 H 0.134545 16 O -0.478205 17 H 0.304036 18 C -0.334020 19 H 0.145254 20 H 0.155442 21 H 0.155167 22 O -0.336027 23 O -0.435808 24 H 0.224780 25 N -0.555344 26 H 0.227929 27 C -0.219187 28 H 0.127504 29 H 0.120854 30 H 0.112357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332373 2 O -0.016970 5 C 0.076615 9 C 0.323199 10 N -0.133966 12 C 0.204017 16 O -0.478205 18 C 0.121842 22 O -0.031991 23 O -0.435808 25 N -0.102635 27 C 0.141528 APT charges: 1 1 C 1.279722 2 O -0.798612 3 H 0.509206 4 H 0.278828 5 C -0.128914 6 H 0.036237 7 H 0.020058 8 H 0.070517 9 C 1.392897 10 N -0.858124 11 H 0.368543 12 C 0.351805 13 H 0.011055 14 H -0.005720 15 H -0.017469 16 O -1.158613 17 H 0.725621 18 C -0.116081 19 H 0.024901 20 H 0.035888 21 H 0.036829 22 O -1.034660 23 O -1.058744 24 H 0.148128 25 N -0.602682 26 H 0.253181 27 C 0.348771 28 H -0.022667 29 H -0.013900 30 H -0.076002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.279722 2 O -0.010578 5 C -0.002103 9 C 1.392897 10 N -0.489581 12 C 0.339672 16 O -1.158613 18 C -0.018462 22 O -0.309039 23 O -1.058744 25 N -0.201373 27 C 0.236202 Electronic spatial extent (au): = 3029.8683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5422 Y= 2.1703 Z= 2.1156 Tot= 3.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5811 YY= -73.3998 ZZ= -73.8378 XY= 7.4846 XZ= -8.3169 YZ= -2.4561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6918 YY= -1.1269 ZZ= -1.5649 XY= 7.4846 XZ= -8.3169 YZ= -2.4561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.0632 YYY= 31.2975 ZZZ= -7.1859 XYY= -8.5845 XXY= -16.6198 XXZ= 19.7766 XZZ= 3.3518 YZZ= 0.7555 YYZ= 0.1125 XYZ= -13.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1965.4965 YYYY= -1281.6317 ZZZZ= -426.3040 XXXY= 34.1547 XXXZ= -42.8948 YYYX= 6.4127 YYYZ= -34.6105 ZZZX= -14.6426 ZZZY= 3.4637 XXYY= -565.6450 XXZZ= -434.9871 YYZZ= -289.2022 XXYZ= 2.6270 YYXZ= 1.1560 ZZXY= 18.0974 N-N= 7.962105190562D+02 E-N=-3.116039039283D+03 KE= 6.477469121898D+02 Exact polarizability: 128.119 1.633 115.084 -6.992 14.529 101.928 Approx polarizability: 110.419 -3.364 107.190 -7.216 15.041 100.971 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2388 -0.0008 -0.0007 -0.0004 3.5000 9.3957 Low frequencies --- 20.7145 38.4939 39.3374 Diagonal vibrational polarizability: 106.0177741 277.3570087 271.7195793 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.9027 38.4590 39.2117 Red. masses -- 3.6076 1.7765 5.0872 Frc consts -- 0.0007 0.0015 0.0046 IR Inten -- 2.7348 4.1038 6.0491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 -0.01 -0.00 0.00 -0.03 0.10 -0.01 2 8 0.24 -0.06 -0.09 -0.05 0.04 0.03 0.11 -0.18 -0.12 3 1 0.18 -0.03 -0.01 -0.00 -0.00 -0.00 0.07 -0.14 -0.08 4 1 0.32 -0.07 0.01 -0.11 0.03 -0.01 0.17 -0.20 -0.02 5 6 -0.04 0.00 0.02 -0.00 -0.00 -0.03 -0.03 0.07 0.07 6 1 -0.04 -0.04 0.06 0.01 0.01 -0.04 -0.06 0.10 0.04 7 1 -0.09 0.08 0.02 -0.01 -0.02 -0.04 0.03 0.03 0.08 8 1 0.01 0.01 -0.06 -0.00 0.00 -0.01 -0.06 0.07 0.12 9 6 -0.03 -0.02 -0.04 -0.01 0.02 0.03 -0.00 0.02 0.02 10 7 -0.02 -0.02 0.02 -0.02 -0.01 0.01 0.02 0.02 0.07 11 1 -0.00 -0.05 0.03 -0.02 -0.02 0.05 0.02 0.03 0.04 12 6 -0.01 0.05 -0.04 -0.04 -0.01 -0.01 0.06 -0.05 0.20 13 1 -0.01 0.06 -0.05 -0.05 -0.00 -0.01 0.10 -0.09 0.21 14 1 0.04 0.04 -0.08 -0.03 -0.02 -0.02 -0.01 -0.01 0.29 15 1 -0.05 0.09 -0.03 -0.04 -0.01 -0.01 0.11 -0.10 0.20 16 8 -0.02 -0.08 0.07 0.01 -0.01 0.02 -0.08 0.20 -0.14 17 1 -0.03 -0.04 0.02 0.00 0.02 0.00 -0.07 0.18 -0.17 18 6 -0.04 0.05 -0.16 -0.02 0.09 -0.05 0.02 -0.09 0.10 19 1 -0.01 -0.03 -0.05 0.02 -0.16 0.31 0.07 -0.20 0.25 20 1 0.05 0.01 -0.38 0.09 -0.06 -0.55 -0.05 -0.19 -0.02 21 1 -0.18 0.24 -0.17 -0.21 0.60 -0.03 0.06 0.06 0.14 22 8 -0.03 -0.01 -0.05 -0.00 0.04 -0.02 -0.06 0.13 -0.15 23 8 -0.01 -0.07 0.06 -0.01 -0.04 0.10 0.04 -0.00 0.09 24 1 0.14 0.03 0.16 0.09 -0.10 -0.04 0.02 -0.07 -0.03 25 7 0.05 0.07 0.14 0.06 -0.07 -0.04 0.01 -0.09 -0.04 26 1 0.03 0.13 0.27 0.03 -0.09 -0.03 0.02 -0.05 -0.02 27 6 -0.13 0.12 0.01 0.09 -0.05 -0.05 -0.07 -0.11 -0.06 28 1 -0.11 0.04 -0.14 0.13 -0.02 -0.07 -0.10 -0.15 -0.08 29 1 -0.22 0.16 -0.00 0.06 -0.03 -0.06 -0.06 -0.13 -0.06 30 1 -0.21 0.19 0.07 0.12 -0.08 -0.05 -0.12 -0.06 -0.04 4 5 6 A A A Frequencies -- 45.4792 55.2919 76.1182 Red. masses -- 3.1019 1.9538 4.7989 Frc consts -- 0.0038 0.0035 0.0164 IR Inten -- 1.0071 0.6138 0.3615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.01 -0.02 0.02 -0.02 -0.08 -0.02 2 8 0.10 -0.11 -0.10 0.00 0.03 0.04 0.13 -0.02 0.21 3 1 0.01 -0.03 -0.06 0.04 -0.00 0.01 0.12 0.07 0.07 4 1 0.22 -0.10 -0.00 -0.04 0.02 0.01 0.13 -0.01 0.19 5 6 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.14 0.06 6 1 0.00 -0.04 0.04 -0.00 -0.01 -0.02 -0.01 -0.15 0.07 7 1 -0.03 -0.01 0.02 -0.03 -0.02 -0.02 0.06 -0.14 0.09 8 1 -0.02 -0.04 -0.01 -0.00 -0.01 -0.02 -0.05 -0.17 0.09 9 6 -0.04 0.06 -0.03 -0.02 0.04 -0.01 -0.09 0.03 -0.00 10 7 -0.05 0.01 0.02 -0.02 -0.03 0.02 0.00 -0.10 -0.00 11 1 -0.06 0.04 0.00 -0.02 -0.04 0.05 -0.02 -0.03 -0.09 12 6 -0.07 0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.12 0.03 13 1 -0.10 -0.05 0.06 -0.04 0.01 -0.02 0.04 -0.07 -0.02 14 1 -0.01 0.06 -0.00 -0.02 -0.03 -0.04 -0.05 -0.17 0.04 15 1 -0.12 -0.00 -0.08 -0.04 0.00 -0.00 0.07 -0.13 0.10 16 8 -0.02 0.01 0.04 0.00 -0.03 0.04 -0.04 -0.01 -0.10 17 1 -0.02 0.01 0.03 -0.01 0.05 -0.05 -0.06 0.03 -0.08 18 6 -0.05 0.09 -0.05 -0.02 0.05 -0.02 -0.08 -0.00 0.13 19 1 -0.07 0.15 -0.14 -0.09 0.32 -0.40 -0.09 -0.10 0.28 20 1 -0.03 0.14 0.04 -0.07 0.24 0.49 -0.12 -0.07 0.02 21 1 -0.05 -0.01 -0.07 0.12 -0.49 -0.05 -0.02 0.16 0.17 22 8 -0.02 0.02 0.03 -0.02 0.10 -0.12 -0.06 0.03 -0.02 23 8 -0.06 0.07 -0.07 -0.00 -0.05 0.11 -0.12 0.06 -0.09 24 1 -0.10 0.11 -0.04 0.13 -0.10 0.01 0.15 0.15 -0.09 25 7 -0.00 0.01 -0.04 0.07 -0.05 0.00 0.12 0.17 -0.10 26 1 0.03 -0.07 -0.22 0.03 -0.06 0.06 0.09 0.15 -0.07 27 6 0.22 -0.11 0.18 0.05 -0.01 -0.06 0.10 0.17 -0.11 28 1 0.19 0.00 0.41 0.11 0.01 -0.13 0.16 0.21 -0.15 29 1 0.35 -0.21 0.18 -0.02 0.04 -0.07 0.03 0.17 -0.14 30 1 0.31 -0.20 0.13 0.06 -0.03 -0.02 0.11 0.13 -0.05 7 8 9 A A A Frequencies -- 79.5802 98.7844 113.0006 Red. masses -- 3.3895 3.0902 3.7651 Frc consts -- 0.0126 0.0178 0.0283 IR Inten -- 1.1490 6.9505 2.7220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.02 0.03 0.02 -0.03 0.06 -0.06 2 8 0.06 0.08 0.01 0.07 0.03 0.15 -0.00 -0.16 0.12 3 1 0.13 0.04 -0.05 0.17 -0.02 0.03 -0.04 -0.14 0.17 4 1 -0.02 0.04 -0.01 -0.06 0.00 0.06 0.04 -0.10 0.08 5 6 -0.02 0.09 -0.08 0.01 -0.07 0.03 0.01 -0.06 -0.03 6 1 -0.04 0.17 -0.18 0.07 -0.06 0.02 0.05 0.02 -0.12 7 1 -0.03 -0.02 -0.12 0.05 -0.11 0.03 0.12 -0.21 -0.04 8 1 -0.01 0.14 0.02 -0.05 -0.11 0.05 -0.11 -0.09 0.10 9 6 -0.02 0.00 0.01 0.04 0.00 -0.04 0.04 -0.01 0.02 10 7 0.00 -0.05 0.06 -0.08 0.08 -0.02 -0.07 0.03 -0.02 11 1 0.00 -0.04 0.08 -0.10 0.13 -0.03 -0.09 0.07 -0.01 12 6 0.01 -0.12 0.15 -0.15 0.05 -0.09 -0.11 0.00 -0.05 13 1 0.02 -0.15 0.17 -0.24 0.03 -0.02 -0.15 0.01 -0.02 14 1 -0.04 -0.09 0.22 -0.10 0.05 -0.13 -0.09 0.00 -0.06 15 1 0.05 -0.17 0.15 -0.19 0.02 -0.17 -0.12 -0.02 -0.09 16 8 -0.01 0.06 -0.04 0.01 0.04 0.05 -0.02 0.17 -0.12 17 1 0.01 -0.08 0.14 -0.00 0.05 -0.02 0.01 0.01 0.07 18 6 -0.04 0.10 -0.13 0.05 -0.07 -0.00 0.04 0.01 -0.11 19 1 -0.07 0.25 -0.34 0.09 -0.11 0.05 0.06 0.08 -0.24 20 1 0.04 0.23 0.04 0.01 -0.12 -0.05 0.08 0.06 -0.05 21 1 -0.11 -0.11 -0.18 0.07 -0.02 0.01 -0.04 -0.11 -0.15 22 8 0.01 -0.10 0.18 0.00 0.02 -0.05 0.02 -0.06 0.11 23 8 -0.03 0.02 -0.03 0.05 0.04 -0.06 0.07 0.00 0.04 24 1 0.18 0.06 -0.01 0.07 0.16 0.01 -0.08 -0.26 0.01 25 7 0.11 -0.01 -0.08 0.13 0.01 -0.05 -0.03 -0.09 0.13 26 1 0.10 0.01 -0.02 0.22 0.10 -0.07 -0.00 -0.02 0.19 27 6 -0.08 -0.10 -0.06 -0.12 -0.16 0.03 0.08 0.13 -0.05 28 1 -0.07 -0.12 -0.12 -0.31 -0.35 0.09 0.02 0.03 -0.10 29 1 -0.16 -0.18 -0.15 0.03 -0.34 0.01 0.20 0.32 0.11 30 1 -0.16 -0.06 0.09 -0.29 0.04 0.06 0.12 0.21 -0.30 10 11 12 A A A Frequencies -- 121.9524 136.6986 138.3059 Red. masses -- 1.9129 4.3263 1.6534 Frc consts -- 0.0168 0.0476 0.0186 IR Inten -- 4.5491 5.2267 0.8751 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.01 0.02 0.00 -0.00 -0.01 0.03 2 8 0.01 -0.01 0.04 -0.04 -0.02 -0.03 0.01 0.02 -0.03 3 1 0.04 -0.06 0.04 -0.10 0.10 -0.12 -0.00 -0.01 0.04 4 1 -0.04 -0.02 0.01 0.04 -0.02 0.03 0.02 0.02 -0.01 5 6 -0.01 0.01 0.04 0.05 -0.08 0.04 -0.01 0.04 -0.08 6 1 -0.06 0.01 0.04 0.09 -0.10 0.07 0.01 0.11 -0.16 7 1 0.05 0.01 0.06 0.08 -0.07 0.06 -0.06 -0.05 -0.13 8 1 -0.02 0.02 0.08 -0.02 -0.13 0.02 0.03 0.09 -0.03 9 6 -0.05 0.00 0.05 0.04 -0.08 0.06 0.02 -0.01 -0.02 10 7 0.07 0.01 -0.08 -0.03 0.07 -0.03 -0.03 -0.04 0.08 11 1 0.08 -0.00 -0.13 -0.04 0.08 0.00 -0.03 -0.03 0.10 12 6 0.13 0.06 -0.05 -0.07 -0.06 0.04 -0.05 -0.06 0.07 13 1 0.18 -0.01 -0.03 -0.10 -0.01 0.02 -0.09 -0.13 0.15 14 1 0.16 0.13 -0.02 -0.19 -0.11 0.09 0.02 0.02 0.08 15 1 0.08 0.09 -0.07 0.03 -0.14 0.08 -0.11 -0.08 -0.04 16 8 -0.03 -0.04 -0.07 0.03 0.06 -0.00 0.03 -0.01 0.08 17 1 -0.04 -0.02 0.01 0.03 -0.04 0.02 0.03 -0.01 -0.02 18 6 -0.06 0.04 -0.01 0.02 -0.02 -0.08 0.02 -0.01 0.03 19 1 -0.07 0.09 -0.06 0.04 0.04 -0.18 0.00 -0.03 0.07 20 1 -0.02 0.08 0.04 0.09 0.03 -0.04 0.00 -0.03 0.01 21 1 -0.08 -0.01 -0.02 -0.06 -0.11 -0.12 0.05 0.03 0.04 22 8 -0.04 0.00 0.04 0.03 -0.05 -0.01 0.03 0.00 -0.05 23 8 -0.04 -0.02 0.09 0.06 -0.17 0.20 -0.00 -0.02 -0.04 24 1 -0.14 0.04 -0.07 -0.13 0.42 -0.15 -0.17 -0.02 -0.10 25 7 0.03 -0.00 -0.01 -0.07 0.26 -0.20 -0.03 0.02 -0.01 26 1 0.15 0.10 -0.08 -0.04 0.19 -0.35 0.06 0.09 -0.06 27 6 -0.01 -0.04 0.01 -0.01 0.06 0.03 0.02 0.07 -0.04 28 1 -0.36 -0.34 0.21 -0.01 0.17 0.20 -0.31 -0.22 0.13 29 1 0.43 -0.11 0.18 0.02 -0.12 -0.05 0.47 0.08 0.18 30 1 -0.13 0.26 -0.30 0.02 -0.02 0.14 -0.05 0.35 -0.43 13 14 15 A A A Frequencies -- 147.0487 153.6020 182.4033 Red. masses -- 2.3175 4.7619 1.4596 Frc consts -- 0.0295 0.0662 0.0286 IR Inten -- 9.2641 6.2520 8.3877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.01 -0.05 -0.08 -0.03 0.01 0.02 -0.02 2 8 0.02 -0.13 0.13 0.01 -0.06 0.05 0.02 -0.06 0.07 3 1 0.00 -0.02 0.01 -0.02 0.01 -0.02 0.01 -0.04 0.07 4 1 0.04 -0.10 0.10 0.03 -0.02 0.01 0.05 0.01 -0.03 5 6 -0.00 0.12 -0.09 -0.09 0.05 -0.10 -0.01 0.09 -0.06 6 1 -0.06 0.37 -0.37 -0.16 0.22 -0.28 -0.01 0.01 0.02 7 1 0.11 -0.23 -0.17 -0.07 -0.15 -0.17 -0.10 0.21 -0.06 8 1 -0.05 0.23 0.27 -0.06 0.17 0.10 0.07 0.10 -0.19 9 6 -0.01 -0.03 -0.01 0.05 0.10 0.05 -0.00 0.00 -0.01 10 7 0.03 -0.00 0.04 -0.00 -0.10 -0.01 -0.00 0.06 -0.06 11 1 0.05 -0.05 0.07 0.01 -0.13 0.02 0.01 0.03 -0.01 12 6 0.04 0.08 -0.04 0.03 -0.05 -0.02 -0.01 -0.03 0.02 13 1 0.01 -0.05 0.08 0.05 -0.14 0.05 0.04 0.33 -0.33 14 1 0.22 0.21 -0.07 0.14 0.05 -0.02 -0.39 -0.38 0.01 15 1 -0.13 0.12 -0.21 -0.06 -0.02 -0.12 0.33 -0.05 0.45 16 8 0.03 -0.00 0.03 -0.05 -0.15 0.02 0.02 -0.04 0.04 17 1 0.04 -0.05 -0.03 -0.12 0.12 0.12 -0.00 -0.01 0.01 18 6 -0.03 0.04 0.04 0.09 -0.14 -0.09 -0.00 -0.00 0.01 19 1 -0.09 0.04 0.06 0.32 -0.18 -0.11 -0.01 -0.01 0.01 20 1 0.00 0.06 0.05 -0.02 -0.24 -0.17 -0.01 -0.01 0.00 21 1 0.00 0.07 0.05 0.01 -0.18 -0.13 0.00 0.01 0.01 22 8 0.04 -0.03 -0.05 -0.12 0.13 0.09 -0.00 0.00 -0.01 23 8 -0.06 -0.08 -0.01 0.19 0.22 0.10 -0.01 0.00 -0.01 24 1 -0.00 0.07 -0.01 -0.05 0.11 -0.05 -0.06 -0.01 -0.02 25 7 -0.05 0.03 -0.05 -0.05 0.06 -0.07 -0.01 -0.01 0.00 26 1 -0.09 -0.03 -0.07 -0.05 0.03 -0.11 0.01 0.00 -0.03 27 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 28 1 0.11 0.13 -0.01 0.05 0.10 0.04 -0.03 -0.04 0.04 29 1 -0.19 -0.05 -0.09 -0.04 -0.03 -0.04 0.06 -0.02 0.03 30 1 0.03 -0.16 0.17 0.04 -0.07 0.07 0.00 0.01 -0.03 16 17 18 A A A Frequencies -- 191.3949 195.0479 230.4554 Red. masses -- 2.9941 2.2388 1.5675 Frc consts -- 0.0646 0.0502 0.0491 IR Inten -- 24.0727 14.1367 1.8909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.01 -0.07 -0.01 -0.03 0.02 -0.01 0.02 2 8 0.01 -0.01 0.05 -0.03 -0.00 -0.06 0.01 0.05 -0.05 3 1 -0.00 0.03 0.01 -0.01 -0.05 -0.03 0.01 0.04 -0.05 4 1 0.03 -0.02 0.09 -0.06 -0.07 0.02 -0.01 -0.03 0.06 5 6 -0.14 0.03 0.02 -0.09 -0.01 0.07 0.01 -0.00 0.05 6 1 -0.17 -0.21 0.30 -0.21 0.25 -0.22 -0.07 0.21 -0.19 7 1 -0.32 0.44 0.09 0.18 -0.41 0.04 0.18 -0.30 0.01 8 1 0.02 0.00 -0.34 -0.24 0.07 0.53 -0.09 0.07 0.38 9 6 0.11 0.02 0.01 0.06 0.01 -0.00 -0.00 0.00 0.00 10 7 -0.04 -0.12 0.07 -0.05 0.08 -0.13 0.03 -0.09 0.11 11 1 -0.03 -0.14 0.02 -0.05 0.05 -0.13 0.02 -0.07 0.10 12 6 0.01 0.05 -0.04 -0.01 -0.04 0.06 -0.02 0.02 -0.09 13 1 0.05 0.09 -0.10 0.05 -0.05 0.03 -0.05 0.36 -0.37 14 1 0.08 0.02 -0.12 -0.14 -0.02 0.18 -0.15 -0.32 -0.28 15 1 -0.06 0.17 0.02 0.10 -0.11 0.11 0.11 0.13 0.23 16 8 -0.13 0.01 -0.08 -0.07 -0.09 0.02 -0.01 0.04 -0.04 17 1 0.18 -0.00 -0.03 0.11 -0.02 -0.01 -0.01 0.01 -0.01 18 6 0.10 0.11 0.04 0.05 0.07 0.04 -0.00 -0.01 -0.00 19 1 0.01 0.13 0.04 -0.01 0.07 0.06 0.01 -0.01 -0.01 20 1 0.15 0.15 0.06 0.08 0.09 0.06 -0.01 -0.01 -0.01 21 1 0.12 0.12 0.05 0.08 0.09 0.05 -0.01 -0.01 -0.01 22 8 0.16 -0.01 -0.01 0.09 -0.00 -0.02 -0.01 -0.00 0.01 23 8 0.06 -0.04 -0.01 0.03 -0.01 -0.03 -0.00 0.00 0.00 24 1 -0.04 0.05 -0.04 0.07 0.00 0.04 -0.01 0.02 -0.00 25 7 -0.03 0.02 -0.05 0.06 0.01 0.04 -0.01 0.00 -0.01 26 1 -0.03 -0.00 -0.08 0.07 0.04 0.06 -0.02 -0.01 -0.02 27 6 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.00 -0.01 0.01 28 1 -0.03 -0.01 0.05 0.02 0.00 -0.03 -0.05 -0.04 0.06 29 1 0.02 -0.06 -0.00 -0.02 0.03 0.00 0.07 -0.03 0.04 30 1 -0.01 -0.03 0.00 -0.01 0.04 0.03 -0.01 0.02 -0.03 19 20 21 A A A Frequencies -- 252.7227 311.2882 363.3662 Red. masses -- 3.7876 2.5040 1.0485 Frc consts -- 0.1425 0.1430 0.0816 IR Inten -- 13.0970 2.1607 189.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.08 0.02 0.00 0.01 -0.01 0.01 2 8 -0.23 -0.19 -0.07 -0.00 -0.01 0.00 -0.02 0.02 -0.02 3 1 -0.15 -0.24 -0.19 0.00 -0.02 0.00 -0.04 0.06 -0.04 4 1 -0.35 -0.17 -0.22 -0.02 -0.00 -0.02 0.04 -0.50 0.85 5 6 0.00 0.03 -0.05 0.00 0.19 0.15 0.01 0.01 -0.02 6 1 0.03 -0.02 0.02 -0.19 0.12 0.23 0.02 -0.01 -0.00 7 1 -0.09 0.13 -0.05 0.02 0.34 0.21 -0.05 0.05 -0.03 8 1 0.06 0.03 -0.16 0.10 0.25 0.13 0.02 0.01 -0.07 9 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.02 -0.05 0.07 0.08 0.02 -0.01 0.01 0.01 -0.02 11 1 0.01 -0.03 0.05 0.05 0.11 0.04 0.01 0.01 -0.00 12 6 0.01 0.02 -0.02 -0.12 -0.17 -0.11 -0.00 -0.00 -0.00 13 1 -0.00 0.07 -0.06 -0.37 -0.22 0.09 -0.01 -0.00 0.00 14 1 0.03 -0.04 -0.08 -0.04 -0.14 -0.14 -0.01 -0.01 -0.00 15 1 -0.01 0.07 0.03 -0.16 -0.32 -0.36 0.01 -0.02 -0.00 16 8 0.01 0.02 -0.00 -0.00 -0.05 -0.05 0.00 -0.00 -0.00 17 1 -0.01 0.01 -0.00 0.00 -0.02 -0.02 0.00 0.00 -0.00 18 6 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 19 1 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 20 1 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 21 1 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 22 8 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 8 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.35 0.21 0.14 -0.01 -0.02 -0.00 0.03 -0.01 0.01 25 7 0.26 0.13 0.05 -0.00 -0.00 0.01 0.01 -0.00 0.01 26 1 0.25 0.17 0.14 0.01 0.01 0.01 -0.00 -0.01 0.02 27 6 0.01 0.04 0.05 0.01 0.01 -0.01 -0.00 -0.00 -0.00 28 1 -0.07 -0.08 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.00 29 1 0.02 -0.05 0.00 -0.00 0.03 -0.00 0.01 -0.00 0.00 30 1 -0.14 0.19 0.15 0.01 0.01 -0.01 -0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 426.3629 462.2403 498.8300 Red. masses -- 1.0450 3.0506 1.0902 Frc consts -- 0.1119 0.3840 0.1598 IR Inten -- 26.3639 16.5366 56.8168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.00 0.02 0.03 -0.00 -0.01 0.01 2 8 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 3 1 -0.13 0.26 -0.15 -0.04 0.05 -0.02 -0.43 0.30 0.27 4 1 0.20 0.12 0.01 0.05 0.01 0.04 0.65 0.34 0.12 5 6 0.00 0.00 0.01 0.02 -0.02 -0.03 -0.00 0.00 0.00 6 1 -0.02 -0.01 0.03 0.14 -0.00 -0.05 -0.01 0.03 -0.03 7 1 0.04 0.01 0.03 -0.03 -0.07 -0.07 -0.02 -0.03 -0.01 8 1 -0.01 -0.01 0.02 0.00 -0.05 -0.06 0.02 0.02 0.01 9 6 0.00 0.00 -0.00 0.03 -0.12 -0.08 -0.00 0.00 0.00 10 7 -0.01 0.01 -0.01 0.04 0.02 0.02 0.01 -0.00 0.00 11 1 0.02 -0.06 0.07 0.04 0.04 0.01 -0.01 0.03 -0.04 12 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 0.01 -0.01 0.00 -0.06 0.01 0.01 -0.01 0.00 -0.01 14 1 -0.00 0.01 0.01 -0.01 -0.05 -0.03 -0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.00 0.00 -0.02 16 8 0.01 -0.00 0.00 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 17 1 0.01 -0.00 -0.00 -0.24 0.03 0.05 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.01 0.14 0.09 -0.00 -0.00 -0.00 19 1 0.01 -0.01 -0.01 -0.50 0.21 0.18 0.01 -0.00 -0.00 20 1 -0.01 -0.01 -0.01 0.24 0.35 0.21 -0.00 -0.01 -0.00 21 1 -0.00 -0.01 -0.01 0.18 0.33 0.17 -0.01 -0.01 -0.00 22 8 0.01 0.00 0.00 -0.20 -0.08 -0.02 0.00 0.00 -0.00 23 8 -0.00 0.00 -0.00 0.21 0.02 -0.01 -0.01 -0.00 0.00 24 1 0.59 -0.02 0.25 0.05 0.00 0.02 -0.16 -0.01 -0.09 25 7 -0.01 0.02 -0.03 -0.00 0.00 -0.00 0.05 -0.01 0.01 26 1 -0.43 -0.33 0.20 -0.03 -0.03 0.01 0.16 0.08 -0.06 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 28 1 -0.12 -0.08 0.11 -0.01 -0.00 0.01 0.01 -0.04 -0.07 29 1 0.17 -0.05 0.05 0.01 -0.00 0.00 -0.06 -0.02 -0.04 30 1 -0.02 0.07 -0.10 -0.00 0.01 -0.01 -0.05 0.01 0.04 25 26 27 A A A Frequencies -- 532.2693 587.0415 600.2695 Red. masses -- 3.1092 3.3290 2.7256 Frc consts -- 0.5190 0.6759 0.5786 IR Inten -- 64.9595 14.5027 3.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.12 -0.06 -0.13 0.17 -0.10 0.20 -0.15 2 8 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 3 1 -0.01 -0.01 0.03 0.04 -0.01 -0.06 -0.02 0.02 0.01 4 1 0.02 -0.05 0.09 -0.06 0.01 -0.08 0.03 -0.02 0.08 5 6 -0.06 0.06 0.08 -0.15 -0.04 0.00 -0.09 -0.02 -0.02 6 1 -0.52 -0.02 0.17 -0.17 0.11 -0.17 0.08 -0.21 0.20 7 1 0.17 0.27 0.25 -0.50 -0.11 -0.17 0.27 -0.00 0.15 8 1 0.03 0.19 0.23 0.13 0.17 -0.04 -0.51 -0.36 -0.03 9 6 -0.00 -0.03 -0.03 0.01 -0.01 0.02 -0.00 0.05 -0.08 10 7 -0.16 -0.12 -0.07 0.08 0.02 -0.09 0.08 -0.04 0.02 11 1 -0.14 -0.19 0.05 0.04 0.12 -0.44 0.14 -0.19 0.12 12 6 -0.00 0.02 0.02 0.11 -0.11 -0.12 0.07 -0.10 -0.07 13 1 0.24 -0.07 -0.06 -0.00 -0.09 -0.06 -0.04 -0.05 -0.04 14 1 0.04 0.14 0.09 0.04 -0.14 -0.10 0.07 -0.15 -0.11 15 1 -0.08 0.19 0.13 0.17 -0.21 -0.17 0.08 -0.14 -0.12 16 8 0.24 0.08 0.03 0.04 0.21 0.11 0.02 0.03 0.15 17 1 -0.09 0.03 0.05 -0.02 0.07 0.04 -0.01 -0.02 0.13 18 6 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.01 19 1 -0.13 0.03 0.04 0.02 0.01 -0.02 0.03 -0.06 0.09 20 1 0.03 0.06 0.04 0.04 0.01 -0.01 -0.15 -0.08 0.05 21 1 0.05 0.06 0.04 -0.03 -0.01 -0.02 0.21 0.02 0.05 22 8 -0.07 -0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.03 23 8 0.05 0.01 -0.00 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 24 1 -0.08 0.01 -0.04 0.10 -0.00 0.05 -0.06 -0.00 -0.03 25 7 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 26 1 0.06 0.04 -0.03 -0.06 -0.04 0.04 0.04 0.03 -0.02 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 29 1 -0.02 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.00 30 1 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 612.3106 642.2607 803.0400 Red. masses -- 2.4277 5.1891 1.1503 Frc consts -- 0.5363 1.2611 0.4370 IR Inten -- 1.8203 23.3455 188.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.06 0.02 -0.01 0.00 0.00 -0.02 0.05 2 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.18 0.27 4 1 0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.02 -0.00 -0.01 0.04 0.01 0.00 0.00 -0.00 0.02 6 1 0.02 -0.07 0.07 0.02 0.02 -0.00 0.07 0.04 -0.03 7 1 0.11 0.01 0.05 0.03 0.02 0.00 -0.09 -0.04 -0.03 8 1 -0.16 -0.11 -0.00 0.07 0.04 0.01 0.04 0.00 -0.03 9 6 0.03 -0.16 0.25 0.12 0.01 0.03 0.00 -0.00 0.00 10 7 0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.02 0.04 -0.06 11 1 0.02 -0.03 0.02 -0.00 -0.03 0.04 0.21 -0.55 0.70 12 6 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 13 1 -0.01 -0.01 -0.01 0.02 0.00 -0.00 0.02 -0.02 -0.03 14 1 0.02 -0.03 -0.03 -0.00 0.02 0.01 0.02 0.00 -0.00 15 1 0.02 -0.03 -0.02 -0.02 0.02 0.02 -0.00 -0.01 -0.03 16 8 0.01 -0.00 0.05 -0.01 -0.03 -0.02 -0.02 0.02 -0.01 17 1 -0.01 0.09 -0.13 -0.29 0.39 0.22 -0.01 0.04 -0.06 18 6 -0.01 -0.02 0.02 0.33 0.05 -0.02 -0.01 -0.00 0.00 19 1 -0.02 0.19 -0.28 0.37 0.07 -0.04 -0.01 0.00 -0.01 20 1 0.47 0.22 -0.15 0.38 0.08 -0.02 0.00 0.00 -0.00 21 1 -0.59 -0.05 -0.16 0.30 0.06 -0.03 -0.02 -0.00 -0.00 22 8 -0.01 0.05 -0.08 -0.23 0.14 0.11 0.00 -0.00 0.00 23 8 -0.01 0.06 -0.09 -0.19 -0.22 -0.11 0.00 0.01 -0.01 24 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.04 -0.06 25 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 26 1 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.05 -0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 28 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 29 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 30 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.04 31 32 33 A A A Frequencies -- 847.2474 872.7403 924.4604 Red. masses -- 3.4659 1.0888 4.4933 Frc consts -- 1.4659 0.4886 2.2625 IR Inten -- 10.7829 93.1896 15.5557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.04 -0.02 0.00 -0.01 0.01 0.01 0.01 2 8 -0.00 -0.01 0.01 -0.00 0.02 -0.03 -0.00 0.00 -0.00 3 1 0.01 0.17 -0.28 -0.01 -0.46 0.72 -0.00 -0.00 0.01 4 1 -0.01 -0.01 -0.00 0.01 -0.02 0.04 0.00 -0.00 0.00 5 6 0.28 0.11 0.04 0.03 0.02 -0.01 -0.01 -0.00 0.00 6 1 0.42 0.13 0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 7 1 0.30 0.10 0.04 0.09 0.03 0.02 -0.02 -0.01 -0.00 8 1 0.29 0.11 0.03 0.02 0.01 0.01 -0.02 -0.01 -0.00 9 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.21 -0.01 0.04 10 7 -0.15 -0.10 -0.08 -0.00 -0.03 0.01 -0.00 0.00 -0.00 11 1 -0.16 -0.11 -0.18 -0.07 0.15 -0.25 -0.00 0.00 0.02 12 6 0.08 -0.11 -0.09 0.00 -0.00 -0.01 0.00 -0.00 -0.00 13 1 0.34 -0.20 -0.18 0.02 -0.02 -0.01 0.01 -0.00 -0.01 14 1 0.10 0.03 0.00 -0.03 0.01 0.02 0.01 -0.00 -0.01 15 1 0.03 0.05 0.05 0.01 0.01 -0.00 0.00 0.00 -0.00 16 8 -0.14 0.06 0.10 -0.01 0.00 0.02 0.01 0.01 0.00 17 1 0.02 -0.01 0.03 0.01 -0.01 0.03 -0.01 -0.45 -0.22 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.30 0.05 -0.01 19 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.38 0.05 -0.03 20 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.39 0.11 0.01 21 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.38 0.10 0.01 22 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.22 -0.13 23 8 0.00 0.01 0.00 0.00 -0.00 0.00 -0.12 0.19 0.13 24 1 -0.06 0.04 0.01 0.20 -0.11 0.00 0.00 -0.01 -0.00 25 7 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.00 -0.00 0.00 26 1 0.06 0.03 -0.04 -0.15 -0.04 0.13 0.00 0.01 0.01 27 6 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 28 1 0.01 -0.01 -0.03 -0.04 0.04 0.12 0.00 -0.00 0.00 29 1 -0.01 0.05 0.02 0.06 -0.14 -0.06 0.00 -0.00 -0.00 30 1 0.01 0.01 -0.03 0.00 -0.04 0.07 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 967.4629 1017.9093 1027.8900 Red. masses -- 1.1570 1.0860 1.4214 Frc consts -- 0.6380 0.6630 0.8848 IR Inten -- 177.4056 17.5424 6.9797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.03 0.01 2 8 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 3 1 -0.01 -0.07 0.12 -0.00 0.11 -0.18 -0.00 -0.04 0.07 4 1 0.08 0.03 0.03 0.02 0.01 -0.00 -0.01 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.07 0.08 0.10 6 1 0.02 0.01 -0.00 0.10 0.03 -0.00 0.56 0.14 0.01 7 1 -0.02 -0.01 -0.01 -0.08 -0.06 -0.03 -0.31 -0.31 -0.15 8 1 -0.00 -0.01 -0.01 -0.04 -0.03 -0.04 -0.24 -0.20 -0.23 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 10 7 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.03 -0.01 11 1 0.02 -0.05 0.08 -0.01 -0.00 0.04 -0.12 0.16 -0.03 12 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 13 1 0.01 -0.00 -0.01 0.05 -0.02 -0.02 0.25 -0.10 -0.13 14 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.07 0.09 0.03 15 1 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.06 0.13 0.11 16 8 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.02 -0.03 17 1 -0.01 0.03 -0.04 -0.01 0.04 -0.06 0.01 -0.03 0.03 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 19 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.14 -0.01 0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.04 0.04 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.06 0.01 22 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.01 23 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 24 1 0.30 0.43 0.34 0.03 -0.34 -0.16 0.00 0.06 0.03 25 7 -0.03 -0.07 -0.06 0.00 -0.02 -0.00 -0.00 0.01 -0.00 26 1 0.31 0.42 0.11 0.12 0.34 0.35 -0.05 -0.10 -0.08 27 6 -0.04 -0.00 0.02 -0.03 0.05 -0.04 0.01 -0.01 0.01 28 1 0.09 0.17 0.03 -0.11 0.25 0.43 0.02 -0.07 -0.10 29 1 0.05 0.23 0.19 0.19 -0.36 -0.15 -0.05 0.07 0.03 30 1 0.19 -0.18 -0.26 0.09 -0.20 0.16 -0.03 0.06 -0.02 37 38 39 A A A Frequencies -- 1036.6384 1059.0621 1070.9426 Red. masses -- 1.4848 1.1367 1.6275 Frc consts -- 0.9401 0.7512 1.0998 IR Inten -- 23.6036 133.7806 1.9018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.01 -0.04 0.04 0.03 -0.12 0.12 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.01 4 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.03 5 6 -0.02 0.01 0.02 -0.01 0.03 -0.03 -0.03 0.11 -0.10 6 1 0.11 0.03 -0.00 0.05 -0.06 0.07 0.13 -0.20 0.25 7 1 -0.07 -0.07 -0.03 0.15 -0.01 0.03 0.54 -0.00 0.11 8 1 -0.04 -0.04 -0.05 -0.15 -0.07 0.00 -0.52 -0.24 0.04 9 6 0.03 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 10 7 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.02 11 1 -0.03 0.04 -0.02 0.02 -0.03 0.04 0.00 -0.01 -0.06 12 6 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 13 1 0.05 -0.02 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.02 14 1 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.04 0.01 0.02 15 1 -0.01 0.03 0.03 -0.01 0.00 -0.00 0.02 -0.03 -0.01 16 8 0.02 -0.01 -0.00 -0.00 0.02 -0.03 0.00 0.02 -0.02 17 1 -0.08 0.13 -0.13 0.09 -0.50 0.79 -0.04 0.22 -0.36 18 6 -0.02 0.14 0.08 -0.00 0.01 0.03 0.00 -0.00 -0.01 19 1 0.69 0.04 -0.05 0.10 0.02 -0.03 -0.03 -0.01 0.01 20 1 -0.39 -0.22 -0.18 -0.01 -0.03 -0.05 -0.00 0.01 0.02 21 1 -0.26 -0.30 -0.06 -0.10 -0.04 -0.01 0.04 0.01 0.00 22 8 -0.04 -0.07 -0.03 -0.01 0.02 -0.04 0.00 -0.01 0.02 23 8 0.04 -0.02 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.01 24 1 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 25 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 26 1 -0.01 -0.02 -0.02 0.02 0.04 0.02 -0.00 0.01 0.01 27 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 28 1 0.00 -0.02 -0.02 -0.00 0.03 0.03 0.00 -0.01 -0.01 29 1 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.01 30 1 -0.01 0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1075.9965 1085.8089 1127.2224 Red. masses -- 1.9043 3.8787 1.7514 Frc consts -- 1.2990 2.6943 1.3111 IR Inten -- 18.4587 19.3193 22.6485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.09 0.05 0.05 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.01 0.02 4 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 5 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.06 -0.07 6 1 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.39 -0.12 0.00 7 1 0.00 0.00 0.00 0.05 0.01 0.01 0.07 0.13 0.05 8 1 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.03 0.03 0.13 9 6 0.03 -0.11 0.18 -0.00 0.01 -0.01 0.00 0.00 -0.00 10 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.09 0.08 11 1 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.14 0.33 0.25 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.12 -0.10 13 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.48 -0.27 -0.26 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.12 0.20 0.10 15 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.19 0.23 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 17 1 0.01 -0.04 0.07 -0.00 0.01 -0.03 0.00 -0.01 0.02 18 6 -0.02 0.09 -0.14 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.22 0.31 -0.00 0.01 -0.01 0.00 0.00 -0.00 20 1 -0.55 -0.11 0.21 0.02 0.01 -0.01 -0.00 -0.00 -0.00 21 1 0.64 -0.02 0.06 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 22 8 -0.00 0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 23 8 -0.00 0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.01 -0.01 -0.01 0.07 -0.27 -0.25 0.01 -0.00 0.01 25 7 0.00 -0.00 -0.00 0.08 -0.23 -0.22 -0.00 0.00 0.00 26 1 0.00 -0.00 -0.00 0.07 -0.28 -0.25 -0.01 -0.00 0.00 27 6 -0.00 0.01 0.00 -0.06 0.26 0.25 0.00 -0.00 -0.00 28 1 -0.01 0.01 0.01 -0.14 0.08 0.11 -0.00 -0.01 -0.00 29 1 0.00 -0.00 -0.00 -0.17 0.13 0.12 -0.00 -0.00 -0.00 30 1 -0.00 0.01 0.01 -0.24 0.40 0.38 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1150.0292 1205.3443 1214.0973 Red. masses -- 1.2825 1.3934 2.4236 Frc consts -- 0.9994 1.1927 2.1049 IR Inten -- 2.4851 19.0470 0.2180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 -0.02 0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.03 4 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 6 1 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.03 0.00 -0.01 7 1 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.06 0.02 0.02 8 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.06 0.03 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.00 0.04 -0.05 -0.01 0.00 0.00 0.22 -0.06 -0.09 11 1 -0.02 0.08 -0.04 -0.00 -0.02 0.02 0.27 -0.13 -0.09 12 6 0.01 -0.08 0.11 0.01 0.00 -0.00 -0.22 0.00 0.02 13 1 -0.09 0.30 -0.16 -0.01 0.00 0.01 0.35 -0.18 -0.18 14 1 0.52 -0.23 -0.42 -0.01 -0.01 -0.00 -0.03 0.40 0.23 15 1 -0.47 0.35 0.00 0.01 -0.01 -0.02 -0.26 0.36 0.42 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.05 17 1 -0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.01 -0.00 0.00 0.18 0.18 0.23 0.00 0.01 0.01 25 7 -0.00 0.00 -0.00 -0.11 -0.04 -0.00 -0.01 -0.00 0.00 26 1 -0.01 -0.00 0.00 0.18 0.33 0.08 0.01 0.02 0.01 27 6 0.00 -0.00 -0.00 0.14 0.03 -0.02 0.01 0.00 -0.00 28 1 -0.00 -0.01 -0.00 -0.11 -0.38 -0.17 -0.00 -0.02 -0.01 29 1 -0.00 0.00 -0.00 -0.14 -0.29 -0.31 -0.00 -0.02 -0.02 30 1 -0.00 0.00 0.01 -0.25 0.34 0.37 -0.02 0.02 0.03 46 47 48 A A A Frequencies -- 1353.3643 1367.6872 1375.7404 Red. masses -- 2.0653 1.3095 1.2942 Frc consts -- 2.2287 1.4432 1.4432 IR Inten -- 173.9549 2.7510 30.8700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.03 -0.01 -0.01 -0.01 -0.05 -0.05 -0.04 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.00 -0.02 0.04 0.01 0.01 -0.02 4 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 5 6 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.11 -0.03 -0.00 6 1 0.07 0.00 0.00 0.06 0.00 -0.00 0.48 0.01 -0.04 7 1 0.05 -0.03 0.02 0.05 -0.00 0.02 0.48 -0.03 0.23 8 1 0.05 0.03 -0.04 0.05 0.04 -0.01 0.44 0.35 -0.13 9 6 0.16 0.14 0.06 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 10 7 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.04 0.03 11 1 -0.03 0.08 0.08 -0.01 0.04 0.01 -0.04 0.14 0.15 12 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.02 13 1 -0.04 0.02 0.01 -0.01 0.01 -0.00 -0.10 0.04 0.01 14 1 -0.01 0.01 0.03 -0.00 0.01 0.01 -0.03 0.06 0.09 15 1 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.03 0.09 0.05 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 17 1 -0.07 0.37 0.26 -0.00 0.00 -0.01 0.00 0.04 0.02 18 6 0.06 -0.03 -0.03 0.00 0.00 0.00 -0.02 -0.00 0.00 19 1 -0.51 0.04 0.09 -0.00 0.00 -0.00 0.09 -0.01 -0.02 20 1 -0.35 -0.16 0.24 -0.00 -0.00 -0.00 0.08 0.04 -0.04 21 1 -0.42 0.12 -0.13 0.00 -0.00 -0.00 0.09 -0.01 0.03 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.01 0.01 0.00 23 8 -0.06 0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 -0.01 -0.00 -0.12 0.49 0.28 0.01 -0.06 -0.03 25 7 -0.00 -0.00 -0.00 0.02 -0.06 0.07 -0.00 0.01 -0.01 26 1 0.00 0.01 0.01 0.03 -0.38 -0.42 -0.00 0.04 0.05 27 6 0.00 -0.00 0.00 -0.03 0.08 -0.10 0.00 -0.01 0.01 28 1 0.00 -0.00 -0.00 -0.18 0.12 0.25 0.02 -0.01 -0.03 29 1 -0.00 -0.00 0.00 0.21 -0.20 -0.14 -0.02 0.02 0.01 30 1 0.00 0.00 -0.01 0.06 -0.19 0.24 -0.00 0.02 -0.03 49 50 51 A A A Frequencies -- 1407.5950 1444.5414 1463.8498 Red. masses -- 1.4746 1.4509 1.1642 Frc consts -- 1.7214 1.7839 1.4698 IR Inten -- 126.0264 124.9200 13.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.05 0.09 0.06 -0.00 -0.01 -0.01 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 1 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 4 1 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 5 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.02 0.00 0.01 0.00 6 1 0.09 -0.01 -0.02 0.08 -0.06 0.01 -0.04 -0.04 0.06 7 1 0.10 0.03 0.06 0.18 -0.01 0.09 0.00 -0.09 -0.04 8 1 0.10 0.09 0.01 0.20 0.18 -0.00 0.03 0.01 -0.02 9 6 -0.07 -0.06 -0.02 0.04 0.03 0.01 -0.00 -0.01 -0.01 10 7 -0.01 -0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.00 0.00 11 1 0.03 -0.09 -0.09 0.05 -0.19 -0.18 -0.01 0.02 0.02 12 6 -0.01 0.00 0.00 -0.08 0.06 0.06 0.00 -0.01 0.00 13 1 0.05 -0.02 -0.02 0.49 -0.18 -0.11 0.00 0.10 -0.09 14 1 0.02 -0.02 -0.04 0.20 -0.20 -0.38 -0.00 0.08 0.08 15 1 0.02 -0.04 -0.02 0.19 -0.40 -0.19 -0.02 -0.05 -0.08 16 8 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 17 1 0.05 -0.41 -0.28 -0.03 0.03 0.03 -0.00 0.02 0.01 18 6 0.14 0.04 -0.00 -0.03 -0.01 -0.00 0.01 0.01 0.01 19 1 -0.32 0.06 0.14 0.04 -0.01 -0.04 -0.10 0.00 0.05 20 1 -0.41 -0.23 0.17 0.06 0.04 -0.02 0.03 -0.03 -0.12 21 1 -0.48 -0.02 -0.19 0.08 0.02 0.04 0.03 -0.15 -0.01 22 8 -0.00 0.06 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 23 8 0.03 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.03 0.00 25 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 26 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.04 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.05 -0.08 -0.07 28 1 0.00 -0.00 -0.00 -0.02 0.00 0.03 -0.09 0.20 0.54 29 1 -0.00 0.01 0.00 -0.01 0.03 0.01 -0.21 0.52 0.14 30 1 -0.00 0.01 0.00 -0.01 0.00 0.03 -0.29 0.23 0.26 52 53 54 A A A Frequencies -- 1465.3292 1468.1451 1474.5579 Red. masses -- 1.0718 1.0877 1.0454 Frc consts -- 1.3559 1.3814 1.3392 IR Inten -- 26.1138 46.2599 13.9740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 4 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 -0.00 -0.00 6 1 -0.02 -0.02 0.02 0.37 0.20 -0.29 0.01 0.01 -0.01 7 1 0.01 -0.05 -0.01 -0.15 0.63 0.18 -0.00 0.02 0.01 8 1 0.01 0.00 -0.02 -0.22 -0.03 0.37 -0.01 -0.00 0.01 9 6 -0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.02 -0.02 10 7 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.02 -0.06 -0.07 -0.00 0.00 0.01 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 13 1 -0.01 0.03 -0.02 -0.08 -0.08 0.11 0.01 -0.01 0.00 14 1 -0.01 0.02 0.03 0.04 -0.01 -0.05 0.01 -0.01 -0.02 15 1 -0.01 -0.00 -0.02 0.04 0.07 0.14 0.01 -0.01 0.00 16 8 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 17 1 0.01 -0.08 -0.05 -0.01 0.00 0.00 -0.00 0.02 0.03 18 6 -0.02 -0.05 -0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.05 19 1 0.42 -0.01 -0.22 0.02 0.01 -0.03 0.18 -0.42 0.55 20 1 -0.14 0.13 0.52 -0.00 0.00 0.01 0.26 0.35 0.34 21 1 -0.15 0.62 0.05 0.02 0.04 0.01 -0.28 -0.28 -0.16 22 8 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 23 8 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 25 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 28 1 -0.02 0.04 0.12 -0.01 0.04 0.09 -0.00 -0.00 0.01 29 1 -0.04 0.11 0.03 -0.03 0.09 0.03 -0.00 0.00 0.00 30 1 -0.06 0.04 0.06 -0.06 0.05 0.05 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1487.0863 1496.6657 1499.7364 Red. masses -- 1.0732 1.1849 1.0859 Frc consts -- 1.3983 1.5638 1.4390 IR Inten -- 22.7051 39.2467 27.5186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.06 -0.04 -0.04 0.02 0.02 0.02 2 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 4 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 5 6 -0.01 0.00 -0.05 0.02 0.03 -0.01 -0.01 -0.01 0.01 6 1 0.24 -0.35 0.36 0.06 -0.19 0.23 -0.07 0.06 -0.07 7 1 -0.24 -0.07 -0.15 -0.13 -0.15 -0.14 0.08 -0.01 0.04 8 1 0.04 0.28 0.51 0.02 0.11 0.18 0.02 -0.04 -0.13 9 6 0.02 0.01 0.01 -0.04 -0.03 -0.02 0.03 0.02 0.01 10 7 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.01 -0.00 -0.00 11 1 0.04 -0.11 -0.09 -0.03 0.12 0.13 0.03 -0.11 -0.11 12 6 0.01 -0.03 0.00 -0.04 0.02 -0.02 0.01 -0.01 -0.01 13 1 -0.07 0.26 -0.19 -0.07 -0.26 0.26 -0.08 0.06 -0.01 14 1 -0.01 0.21 0.21 0.34 -0.05 -0.35 -0.01 0.06 0.07 15 1 -0.05 -0.05 -0.12 0.33 -0.05 0.39 -0.02 0.04 0.02 16 8 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.05 -0.02 -0.01 0.16 0.10 0.00 -0.11 -0.07 18 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 19 1 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 20 1 0.02 0.02 -0.01 -0.04 -0.02 0.03 0.03 0.02 -0.02 21 1 0.02 -0.01 0.01 -0.04 0.03 -0.01 0.03 -0.02 0.01 22 8 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 23 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 25 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 27 6 -0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.04 -0.03 -0.02 28 1 0.01 -0.04 -0.09 0.11 0.11 -0.03 0.39 0.30 -0.28 29 1 0.07 -0.04 0.02 0.12 -0.00 0.06 0.53 -0.07 0.22 30 1 0.02 -0.04 0.03 -0.11 0.09 0.08 -0.31 0.22 0.30 58 59 60 A A A Frequencies -- 1503.3642 1510.7633 1519.6925 Red. masses -- 1.3071 1.1452 1.1010 Frc consts -- 1.7406 1.5401 1.4981 IR Inten -- 73.3704 2.8190 10.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.04 -0.03 -0.01 0.01 0.04 0.02 0.01 2 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 4 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 5 6 -0.03 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 6 1 -0.06 -0.13 0.13 -0.10 0.09 -0.08 0.02 -0.04 0.04 7 1 0.05 -0.18 -0.04 0.08 -0.02 0.03 -0.01 -0.01 -0.01 8 1 0.12 0.10 -0.02 -0.00 -0.09 -0.18 0.02 0.04 0.05 9 6 0.06 0.06 0.03 0.03 0.03 0.02 -0.02 -0.02 -0.01 10 7 -0.03 -0.02 -0.03 -0.02 0.04 0.03 0.01 -0.03 -0.03 11 1 0.05 -0.20 -0.20 0.08 -0.19 -0.17 -0.05 0.09 0.08 12 6 0.03 -0.00 -0.04 -0.03 -0.04 -0.02 0.02 0.02 -0.00 13 1 -0.30 -0.23 0.37 -0.19 0.18 -0.09 0.01 -0.15 0.15 14 1 -0.09 -0.13 -0.05 0.39 0.37 0.01 -0.20 -0.21 -0.03 15 1 -0.03 0.35 0.36 0.29 -0.17 0.21 -0.12 0.15 -0.01 16 8 -0.01 -0.00 0.00 0.02 -0.01 -0.02 -0.02 0.01 0.01 17 1 0.02 -0.29 -0.18 0.01 -0.16 -0.10 -0.01 0.10 0.07 18 6 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 19 1 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 20 1 0.07 0.04 -0.05 0.03 0.02 -0.02 -0.02 -0.01 0.01 21 1 0.06 -0.04 0.02 0.03 -0.02 0.01 -0.02 0.01 -0.01 22 8 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 23 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.01 0.02 0.01 0.01 -0.04 -0.03 0.02 -0.07 -0.05 25 7 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 26 1 -0.00 -0.02 -0.01 -0.01 0.03 0.03 -0.01 0.06 0.06 27 6 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.03 28 1 -0.06 0.02 0.16 -0.20 -0.28 -0.06 -0.19 -0.33 -0.17 29 1 -0.19 0.02 -0.08 0.01 0.17 0.09 0.23 0.33 0.27 30 1 0.02 0.04 -0.13 0.14 -0.27 0.18 0.09 -0.35 0.47 61 62 63 A A A Frequencies -- 1533.9241 1555.0038 1682.6697 Red. masses -- 1.5950 1.9138 1.0958 Frc consts -- 2.2111 2.7266 1.8279 IR Inten -- 25.4874 83.8413 8.2621 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.07 0.16 0.02 -0.02 0.02 -0.01 -0.02 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 1 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 4 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 5 6 -0.03 -0.02 -0.00 -0.04 -0.02 -0.01 -0.00 0.00 0.00 6 1 -0.09 0.01 -0.03 0.06 0.03 -0.07 0.02 0.00 -0.00 7 1 0.11 -0.03 0.04 0.01 0.10 0.06 -0.01 0.01 0.00 8 1 0.06 0.01 -0.11 -0.02 0.01 0.02 -0.01 -0.00 0.01 9 6 -0.07 -0.11 -0.06 -0.01 0.02 0.01 -0.00 -0.00 0.00 10 7 -0.03 -0.04 -0.03 0.00 -0.13 -0.11 -0.00 0.01 0.01 11 1 0.07 -0.26 -0.26 -0.27 0.46 0.41 0.00 -0.01 -0.04 12 6 0.01 -0.03 -0.02 -0.01 0.03 0.02 0.00 -0.00 0.00 13 1 -0.27 0.12 0.03 -0.30 0.26 0.02 0.01 -0.00 -0.00 14 1 0.06 0.18 0.13 0.26 0.26 0.02 0.01 -0.00 -0.01 15 1 0.04 0.07 0.14 0.29 -0.22 0.08 -0.00 -0.00 -0.00 16 8 -0.01 -0.02 -0.02 -0.09 0.04 0.06 -0.01 0.01 0.01 17 1 -0.08 0.62 0.42 0.04 -0.09 -0.07 0.01 0.00 0.00 18 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.06 0.01 -0.02 -0.02 0.00 0.01 0.00 -0.00 0.00 20 1 -0.08 -0.03 0.07 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 21 1 -0.08 0.06 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.00 22 8 0.05 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 23 8 -0.01 0.04 0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.00 24 1 -0.01 0.02 0.01 0.02 -0.01 0.01 -0.49 0.45 -0.02 25 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.03 -0.05 26 1 -0.00 -0.02 -0.01 0.01 -0.00 -0.02 -0.36 -0.04 0.64 27 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 28 1 0.01 0.03 0.03 0.02 0.02 0.00 0.01 -0.04 -0.05 29 1 -0.05 -0.04 -0.04 -0.02 -0.04 -0.03 0.01 -0.04 -0.02 30 1 0.00 0.03 -0.07 -0.00 0.02 -0.05 0.00 0.03 0.02 64 65 66 A A A Frequencies -- 1701.7453 1722.2680 1774.5331 Red. masses -- 1.0953 3.3959 7.3704 Frc consts -- 1.8688 5.9348 13.6745 IR Inten -- 27.3702 219.4131 1099.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.23 -0.14 -0.19 0.17 -0.14 -0.18 2 8 -0.06 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 3 1 0.54 -0.48 -0.32 0.17 -0.15 -0.12 0.03 -0.01 -0.02 4 1 0.52 0.24 0.15 0.17 0.08 0.05 0.02 0.01 0.01 5 6 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.02 0.01 0.01 6 1 -0.02 -0.01 0.01 0.20 0.02 -0.02 0.16 0.02 -0.01 7 1 0.00 -0.00 -0.00 -0.10 0.04 -0.00 -0.08 0.02 -0.01 8 1 0.01 0.00 0.00 -0.07 -0.01 0.07 -0.06 -0.02 0.04 9 6 0.01 -0.01 -0.01 -0.15 0.08 0.07 0.37 -0.33 -0.25 10 7 0.00 -0.01 -0.01 -0.04 0.10 0.09 -0.03 0.07 0.06 11 1 -0.02 0.06 0.04 0.19 -0.51 -0.44 0.11 -0.18 -0.15 12 6 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 13 1 -0.01 0.01 0.00 0.08 -0.05 -0.02 0.05 -0.02 -0.01 14 1 -0.02 0.00 0.02 0.03 -0.04 -0.06 0.03 -0.03 -0.05 15 1 -0.01 0.01 -0.01 -0.04 0.01 0.00 0.01 -0.03 -0.00 16 8 0.01 -0.01 -0.01 -0.12 0.05 0.08 -0.11 0.06 0.08 17 1 -0.01 -0.02 -0.01 0.11 0.22 0.13 0.01 -0.40 -0.25 18 6 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.05 0.01 0.02 19 1 0.01 -0.00 -0.00 -0.07 0.02 0.02 0.24 -0.04 -0.07 20 1 -0.00 0.00 0.00 0.03 -0.01 -0.04 -0.11 0.01 0.10 21 1 -0.00 0.00 0.00 0.03 -0.03 -0.01 -0.10 0.08 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.07 0.04 23 8 -0.01 0.01 0.00 0.07 -0.06 -0.05 -0.21 0.19 0.15 24 1 -0.03 0.01 -0.01 0.08 -0.09 0.00 0.07 -0.08 -0.01 25 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 26 1 -0.04 -0.03 0.02 0.06 0.00 -0.14 0.08 0.01 -0.09 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.00 29 1 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.01 30 1 -0.01 0.02 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 2967.2671 3018.7396 3044.9623 Red. masses -- 1.0830 1.0458 1.0374 Frc consts -- 5.6182 5.6150 5.6672 IR Inten -- 2296.2122 103.8147 29.6502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 9 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.03 0.00 13 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.18 -0.23 -0.27 14 1 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.38 -0.43 0.50 15 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.32 0.31 -0.24 16 8 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.98 0.15 -0.02 -0.01 -0.00 0.00 0.04 0.01 -0.00 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 8 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.03 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.26 0.19 -0.14 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 -0.13 -0.15 0.25 -0.00 -0.00 0.00 30 1 0.01 0.01 0.00 0.68 0.50 0.24 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3065.5822 3070.4078 3097.9307 Red. masses -- 1.0369 1.0368 1.0906 Frc consts -- 5.7413 5.7587 6.1669 IR Inten -- 4.7314 2.4780 44.6089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 -0.33 -0.29 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 -0.22 0.60 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.33 0.43 -0.20 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.05 -0.00 -0.01 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.09 -0.37 -0.25 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.30 0.47 -0.21 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.18 -0.10 0.63 -0.00 -0.00 0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 25 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.49 -0.41 0.29 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.19 0.25 -0.45 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.34 0.26 0.12 73 74 75 A A A Frequencies -- 3119.5592 3133.1601 3145.1595 Red. masses -- 1.1027 1.1032 1.1002 Frc consts -- 6.3227 6.3808 6.4120 IR Inten -- 24.2757 36.4583 2.4761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.07 6 1 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.11 0.08 7 1 0.01 0.01 -0.03 0.00 0.00 -0.00 -0.25 -0.21 0.59 8 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.42 -0.53 0.22 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.01 -0.06 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.09 -0.13 -0.12 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 14 1 -0.31 0.33 -0.39 -0.01 0.01 -0.02 -0.02 0.02 -0.02 15 1 0.49 0.47 -0.35 -0.00 -0.00 0.00 0.01 0.01 -0.01 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 22 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 25 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.01 0.06 -0.07 0.00 -0.00 -0.00 28 1 -0.01 0.01 -0.01 0.45 -0.35 0.24 -0.00 0.00 -0.00 29 1 0.01 0.01 -0.01 -0.30 -0.35 0.63 0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3145.3318 3153.7966 3181.6540 Red. masses -- 1.1003 1.1025 1.1035 Frc consts -- 6.4133 6.4608 6.5817 IR Inten -- 5.5123 24.8568 7.6344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.05 6 1 -0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.66 0.59 7 1 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.08 -0.08 0.19 8 1 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.23 0.28 -0.14 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.06 -0.05 -0.05 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.40 0.52 0.61 -0.01 -0.01 -0.02 14 1 -0.00 0.00 -0.00 0.09 -0.13 0.13 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.23 0.23 -0.19 -0.01 -0.01 0.01 16 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.01 0.05 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.01 0.07 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.36 -0.56 0.24 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.20 -0.09 0.66 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3185.8935 3429.0486 3487.3309 Red. masses -- 1.1047 1.0646 1.0790 Frc consts -- 6.6064 7.3757 7.7313 IR Inten -- 7.9966 883.6003 664.2401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.05 -0.03 -0.02 -0.01 -0.00 -0.00 3 1 0.00 0.00 0.00 0.70 0.58 0.37 0.08 0.07 0.04 4 1 -0.00 0.00 -0.00 0.01 -0.07 -0.04 0.00 -0.01 -0.01 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.03 -0.00 11 1 -0.00 -0.00 0.00 -0.08 -0.03 -0.00 0.89 0.37 0.01 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.05 0.01 0.00 18 6 0.00 -0.08 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.19 0.72 0.48 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.18 0.28 -0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.08 -0.05 0.26 0.00 0.00 0.00 0.00 0.00 -0.00 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 0.02 0.03 -0.05 -0.03 -0.04 0.07 25 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 26 1 -0.00 -0.00 -0.00 0.09 -0.08 0.05 -0.14 0.12 -0.08 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3519.1912 3601.1183 3931.6342 Red. masses -- 1.0543 1.0908 1.0661 Frc consts -- 7.6931 8.3343 9.7098 IR Inten -- 140.3935 53.8583 35.8679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 3 1 -0.09 -0.07 -0.05 -0.01 -0.01 -0.01 0.06 0.02 0.01 4 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.45 0.75 0.48 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.20 0.08 0.00 0.04 0.01 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.18 0.23 -0.44 -0.33 -0.36 0.69 -0.00 -0.00 0.00 25 7 -0.05 0.02 0.01 -0.00 0.05 -0.06 0.00 0.00 0.00 26 1 0.55 -0.49 0.33 0.38 -0.30 0.20 -0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 29 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 30 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 7 and mass 14.00307 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 182.12666 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2227.072763274.928674465.89198 X 0.99971 0.02141 -0.01136 Y -0.02137 0.99976 0.00404 Z 0.01145 -0.00380 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03889 0.02645 0.01939 Rotational constants (GHZ): 0.81036 0.55108 0.40412 Zero-point vibrational energy 681522.2 (Joules/Mol) 162.88773 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.76 55.33 56.42 65.43 79.55 (Kelvin) 109.52 114.50 142.13 162.58 175.46 196.68 198.99 211.57 221.00 262.44 275.37 280.63 331.57 363.61 447.87 522.80 613.44 665.06 717.71 765.82 844.62 863.65 880.98 924.07 1155.40 1219.00 1255.68 1330.09 1391.96 1464.54 1478.90 1491.49 1523.75 1540.85 1548.12 1562.24 1621.82 1654.64 1734.22 1746.82 1947.19 1967.80 1979.38 2025.22 2078.37 2106.15 2108.28 2112.33 2121.56 2139.59 2153.37 2157.79 2163.01 2173.65 2186.50 2206.97 2237.30 2420.99 2448.43 2477.96 2553.16 4269.24 4343.29 4381.02 4410.69 4417.63 4457.23 4488.35 4507.92 4525.18 4525.43 4537.61 4577.69 4583.79 4933.64 5017.49 5063.33 5181.21 5656.74 Zero-point correction= 0.259578 (Hartree/Particle) Thermal correction to Energy= 0.278764 Thermal correction to Enthalpy= 0.279708 Thermal correction to Gibbs Free Energy= 0.209278 Sum of electronic and zero-point Energies= -649.682094 Sum of electronic and thermal Energies= -649.662908 Sum of electronic and thermal Enthalpies= -649.661964 Sum of electronic and thermal Free Energies= -649.732394 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 174.927 62.177 148.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.855 Vibrational 173.149 56.215 74.873 Vibration 1 0.593 1.986 6.854 Vibration 2 0.594 1.982 5.337 Vibration 3 0.594 1.981 5.299 Vibration 4 0.595 1.979 5.005 Vibration 5 0.596 1.975 4.619 Vibration 6 0.599 1.965 3.989 Vibration 7 0.600 1.963 3.901 Vibration 8 0.604 1.950 3.478 Vibration 9 0.607 1.939 3.217 Vibration 10 0.609 1.931 3.069 Vibration 11 0.614 1.917 2.850 Vibration 12 0.614 1.915 2.827 Vibration 13 0.617 1.906 2.710 Vibration 14 0.619 1.899 2.627 Vibration 15 0.630 1.864 2.304 Vibration 16 0.634 1.852 2.214 Vibration 17 0.636 1.847 2.179 Vibration 18 0.652 1.794 1.875 Vibration 19 0.664 1.758 1.712 Vibration 20 0.700 1.652 1.355 Vibration 21 0.737 1.548 1.108 Vibration 22 0.788 1.413 0.871 Vibration 23 0.820 1.334 0.760 Vibration 24 0.854 1.253 0.661 Vibration 25 0.887 1.179 0.582 Vibration 26 0.944 1.059 0.472 Vibration 27 0.958 1.031 0.449 Vibration 28 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.548411D-96 -96.260894 -221.648899 Total V=0 0.136976D+24 23.136644 53.274092 Vib (Bot) 0.277859-110 -110.556176 -254.565002 Vib (Bot) 1 0.115714D+02 1.063387 2.448538 Vib (Bot) 2 0.538047D+01 0.730821 1.682777 Vib (Bot) 3 0.527688D+01 0.722378 1.663336 Vib (Bot) 4 0.454734D+01 0.657757 1.514541 Vib (Bot) 5 0.373673D+01 0.572492 1.318212 Vib (Bot) 6 0.270716D+01 0.432514 0.995901 Vib (Bot) 7 0.258804D+01 0.412971 0.950901 Vib (Bot) 8 0.207801D+01 0.317648 0.731413 Vib (Bot) 9 0.181131D+01 0.257993 0.594051 Vib (Bot) 10 0.167495D+01 0.224002 0.515783 Vib (Bot) 11 0.148878D+01 0.172831 0.397959 Vib (Bot) 12 0.147085D+01 0.167570 0.385843 Vib (Bot) 13 0.138009D+01 0.139906 0.322146 Vib (Bot) 14 0.131870D+01 0.120147 0.276650 Vib (Bot) 15 0.110022D+01 0.041478 0.095506 Vib (Bot) 16 0.104516D+01 0.019183 0.044170 Vib (Bot) 17 0.102420D+01 0.010385 0.023913 Vib (Bot) 18 0.854477D+00 -0.068300 -0.157266 Vib (Bot) 19 0.771274D+00 -0.112791 -0.259711 Vib (Bot) 20 0.606997D+00 -0.216813 -0.499231 Vib (Bot) 21 0.503289D+00 -0.298182 -0.686590 Vib (Bot) 22 0.409819D+00 -0.387408 -0.892039 Vib (Bot) 23 0.367281D+00 -0.435001 -1.001627 Vib (Bot) 24 0.329819D+00 -0.481725 -1.109212 Vib (Bot) 25 0.299830D+00 -0.523125 -1.204539 Vib (Bot) 26 0.257743D+00 -0.588813 -1.355792 Vib (Bot) 27 0.248685D+00 -0.604350 -1.391568 Vib (Bot) 28 0.240770D+00 -0.618398 -1.423914 Vib (V=0) 0.694005D+09 8.841362 20.357989 Vib (V=0) 1 0.120822D+02 1.082147 2.491735 Vib (V=0) 2 0.590366D+01 0.771121 1.775572 Vib (V=0) 3 0.580052D+01 0.763467 1.757948 Vib (V=0) 4 0.507474D+01 0.705414 1.624276 Vib (V=0) 5 0.427004D+01 0.630432 1.451623 Vib (V=0) 6 0.325295D+01 0.512277 1.179562 Vib (V=0) 7 0.313590D+01 0.496362 1.142915 Vib (V=0) 8 0.263732D+01 0.421163 0.969764 Vib (V=0) 9 0.237905D+01 0.376404 0.866703 Vib (V=0) 10 0.224799D+01 0.351794 0.810035 Vib (V=0) 11 0.207050D+01 0.316075 0.727791 Vib (V=0) 12 0.205352D+01 0.312498 0.719553 Vib (V=0) 13 0.196787D+01 0.293996 0.676951 Vib (V=0) 14 0.191031D+01 0.281104 0.647267 Vib (V=0) 15 0.170850D+01 0.232615 0.535616 Vib (V=0) 16 0.165860D+01 0.219742 0.505975 Vib (V=0) 17 0.163973D+01 0.214773 0.494533 Vib (V=0) 18 0.149002D+01 0.173191 0.398787 Vib (V=0) 19 0.141916D+01 0.152033 0.350069 Vib (V=0) 20 0.128641D+01 0.109380 0.251858 Vib (V=0) 21 0.120944D+01 0.082583 0.190154 Vib (V=0) 22 0.114649D+01 0.059371 0.136707 Vib (V=0) 23 0.112040D+01 0.049373 0.113685 Vib (V=0) 24 0.109898D+01 0.040991 0.094385 Vib (V=0) 25 0.108301D+01 0.034632 0.079742 Vib (V=0) 26 0.106252D+01 0.026338 0.060646 Vib (V=0) 27 0.105843D+01 0.024662 0.056787 Vib (V=0) 28 0.105495D+01 0.023232 0.053494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.204300D+07 6.310268 14.529929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000203 0.000000508 0.000000296 2 8 0.000001159 -0.000000952 -0.000000470 3 1 -0.000000915 -0.000002242 0.000000634 4 1 0.000000108 -0.000000958 -0.000000703 5 6 0.000000189 -0.000000182 0.000000233 6 1 0.000000522 -0.000000781 0.000001157 7 1 -0.000000094 0.000000125 0.000000785 8 1 0.000000810 -0.000002977 0.000001981 9 6 0.000000165 0.000000607 0.000001605 10 7 -0.000000247 -0.000000225 0.000001010 11 1 -0.000000245 0.000001556 -0.000000506 12 6 -0.000000457 0.000000404 -0.000000589 13 1 -0.000000547 0.000001828 -0.000001065 14 1 -0.000000148 0.000003539 -0.000003966 15 1 -0.000000656 0.000001294 -0.000000285 16 8 0.000000492 -0.000000477 0.000001471 17 1 0.000000228 -0.000000126 0.000001380 18 6 -0.000000032 0.000000485 0.000001948 19 1 -0.000000297 0.000000481 0.000001031 20 1 0.000000043 0.000000225 0.000001815 21 1 0.000000443 -0.000000654 0.000001273 22 8 0.000000563 -0.000000341 0.000001895 23 8 -0.000000453 0.000000125 0.000000410 24 1 0.000000384 -0.000001252 -0.000001486 25 7 0.000000400 -0.000000931 -0.000000432 26 1 0.000000274 0.000000257 -0.000000983 27 6 -0.000000325 -0.000000162 -0.000001861 28 1 -0.000000250 -0.000000172 -0.000002669 29 1 -0.000000469 0.000000637 -0.000001783 30 1 -0.000000441 0.000000360 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003966 RMS 0.000001133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025608 RMS 0.000004154 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00015 0.00078 0.00110 0.00142 0.00177 Eigenvalues --- 0.00255 0.00298 0.00477 0.00542 0.00611 Eigenvalues --- 0.00772 0.00801 0.01357 0.01705 0.01779 Eigenvalues --- 0.02154 0.02328 0.02534 0.02717 0.03088 Eigenvalues --- 0.03256 0.03731 0.03991 0.04769 0.04944 Eigenvalues --- 0.05066 0.05377 0.05436 0.05513 0.05566 Eigenvalues --- 0.06058 0.06172 0.06670 0.09114 0.10367 Eigenvalues --- 0.11292 0.12383 0.12451 0.12939 0.13014 Eigenvalues --- 0.13308 0.13369 0.13771 0.13901 0.14044 Eigenvalues --- 0.14838 0.17498 0.17572 0.17779 0.18030 Eigenvalues --- 0.20553 0.22270 0.24272 0.26833 0.27502 Eigenvalues --- 0.29144 0.32495 0.33359 0.33546 0.33983 Eigenvalues --- 0.34189 0.34275 0.34426 0.34438 0.34816 Eigenvalues --- 0.34877 0.35139 0.35512 0.35556 0.37260 Eigenvalues --- 0.38502 0.39045 0.42418 0.43378 0.45202 Eigenvalues --- 0.45763 0.47134 0.50203 0.52684 0.55689 Eigenvalues --- 0.77941 0.83031 1.37806 2.66635 Angle between quadratic step and forces= 82.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044505 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84198 0.00000 0.00000 0.00001 0.00001 2.84198 R2 2.52927 -0.00000 0.00000 0.00000 0.00000 2.52927 R3 2.34533 -0.00000 0.00000 -0.00000 -0.00000 2.34533 R4 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 R5 1.81144 -0.00000 0.00000 -0.00000 -0.00000 1.81143 R6 3.48338 0.00000 0.00000 0.00006 0.00006 3.48344 R7 2.05535 0.00000 0.00000 -0.00000 -0.00000 2.05535 R8 2.06440 -0.00000 0.00000 0.00000 0.00000 2.06441 R9 2.06404 -0.00000 0.00000 -0.00001 -0.00001 2.06403 R10 2.83828 -0.00000 0.00000 0.00000 0.00000 2.83828 R11 2.47329 0.00000 0.00000 -0.00000 -0.00000 2.47329 R12 2.31119 0.00000 0.00000 -0.00000 -0.00000 2.31119 R13 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 R14 2.74050 -0.00000 0.00000 0.00001 0.00001 2.74050 R15 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 R16 2.06757 0.00000 0.00000 0.00001 0.00001 2.06757 R17 2.06300 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R18 2.99752 -0.00000 0.00000 -0.00002 -0.00002 2.99750 R19 1.90576 -0.00000 0.00000 0.00000 0.00000 1.90576 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.06231 0.00000 0.00000 -0.00001 -0.00001 2.06231 R22 2.06381 0.00000 0.00000 0.00001 0.00001 2.06382 R23 3.92567 -0.00000 0.00000 -0.00007 -0.00007 3.92560 R24 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91596 R25 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 R26 2.76645 0.00000 0.00000 0.00000 0.00000 2.76646 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06371 R28 2.06301 0.00000 0.00000 -0.00000 -0.00000 2.06301 R29 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A1 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A2 2.10189 -0.00000 0.00000 -0.00001 -0.00001 2.10188 A3 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A4 1.80868 0.00000 0.00000 0.00002 0.00002 1.80870 A5 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89672 A6 1.94075 -0.00000 0.00000 -0.00004 -0.00004 1.94071 A7 1.90079 0.00000 0.00000 0.00006 0.00006 1.90085 A8 1.91313 -0.00000 0.00000 -0.00001 -0.00001 1.91312 A9 1.91644 -0.00000 0.00000 0.00002 0.00002 1.91646 A10 1.89596 -0.00000 0.00000 -0.00002 -0.00002 1.89594 A11 1.97632 -0.00000 0.00000 -0.00000 -0.00000 1.97632 A12 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A13 2.16262 0.00000 0.00000 0.00000 0.00000 2.16262 A14 2.00484 0.00000 0.00000 -0.00002 -0.00002 2.00481 A15 2.17454 0.00000 0.00000 0.00000 0.00000 2.17454 A16 2.06001 -0.00000 0.00000 -0.00002 -0.00002 2.05999 A17 1.89065 -0.00000 0.00000 0.00000 0.00000 1.89065 A18 1.93623 -0.00000 0.00000 -0.00003 -0.00003 1.93621 A19 1.94238 0.00000 0.00000 -0.00002 -0.00002 1.94237 A20 1.90689 -0.00000 0.00000 0.00003 0.00003 1.90692 A21 1.88150 0.00000 0.00000 -0.00000 -0.00000 1.88150 A22 1.90507 0.00000 0.00000 0.00001 0.00001 1.90508 A23 2.20463 0.00000 0.00000 0.00003 0.00003 2.20466 A24 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A25 1.91411 -0.00000 0.00000 0.00004 0.00004 1.91414 A26 1.90652 -0.00000 0.00000 -0.00004 -0.00004 1.90648 A27 1.92508 0.00000 0.00000 0.00003 0.00003 1.92511 A28 1.91951 0.00000 0.00000 -0.00003 -0.00003 1.91948 A29 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A30 1.94850 0.00000 0.00000 -0.00000 -0.00000 1.94850 A31 2.16934 0.00002 0.00000 0.00018 0.00018 2.16952 A32 1.85349 0.00000 0.00000 -0.00014 -0.00014 1.85335 A33 1.91474 0.00000 0.00000 0.00009 0.00009 1.91483 A34 1.99830 -0.00000 0.00000 0.00007 0.00007 1.99837 A35 1.85941 0.00000 0.00000 -0.00001 -0.00001 1.85941 A36 1.91556 0.00000 0.00000 -0.00001 -0.00001 1.91555 A37 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A38 1.91251 0.00000 0.00000 0.00000 0.00000 1.91251 A39 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A40 1.98885 0.00000 0.00000 -0.00000 -0.00000 1.98885 A41 1.87620 -0.00000 0.00000 0.00000 0.00000 1.87620 A42 1.89094 -0.00000 0.00000 0.00000 0.00000 1.89094 A43 1.88516 -0.00000 0.00000 -0.00000 -0.00000 1.88516 A44 3.15500 0.00000 0.00000 0.00011 0.00011 3.15511 A45 3.21752 -0.00000 0.00000 0.00001 0.00001 3.21754 A46 3.00914 -0.00000 0.00000 -0.00013 -0.00013 3.00902 A47 3.09873 0.00000 0.00000 0.00001 0.00001 3.09874 A48 3.23689 0.00001 0.00000 0.00001 0.00001 3.23690 A49 3.04746 -0.00001 0.00000 -0.00005 -0.00005 3.04741 D1 -3.07165 -0.00000 0.00000 -0.00029 -0.00029 -3.07194 D2 -0.96436 -0.00000 0.00000 -0.00034 -0.00034 -0.96470 D3 1.12429 -0.00000 0.00000 -0.00035 -0.00035 1.12394 D4 0.06134 0.00000 0.00000 -0.00035 -0.00035 0.06099 D5 2.16862 0.00000 0.00000 -0.00039 -0.00039 2.16823 D6 -2.02591 0.00000 0.00000 -0.00040 -0.00040 -2.02631 D7 -3.03186 -0.00000 0.00000 -0.00001 -0.00001 -3.03186 D8 -0.21147 -0.00000 0.00000 -0.00016 -0.00016 -0.21164 D9 0.11845 -0.00000 0.00000 0.00005 0.00005 0.11850 D10 2.93883 -0.00001 0.00000 -0.00010 -0.00010 2.93873 D11 -3.09554 0.00001 0.00000 -0.00010 -0.00010 -3.09564 D12 0.03713 0.00001 0.00000 -0.00016 -0.00016 0.03697 D13 1.22948 0.00000 0.00000 -0.00028 -0.00028 1.22919 D14 -0.76633 -0.00000 0.00000 -0.00025 -0.00025 -0.76657 D15 -2.93929 -0.00000 0.00000 -0.00038 -0.00038 -2.93968 D16 -3.07682 0.00000 0.00000 0.00055 0.00055 -3.07627 D17 -0.95521 0.00000 0.00000 0.00061 0.00061 -0.95460 D18 1.09653 0.00000 0.00000 0.00061 0.00061 1.09714 D19 0.06974 -0.00000 0.00000 0.00059 0.00059 0.07034 D20 2.19135 -0.00000 0.00000 0.00066 0.00066 2.19201 D21 -2.04009 -0.00000 0.00000 0.00066 0.00066 -2.03943 D22 -3.11481 0.00001 0.00000 0.00006 0.00006 -3.11475 D23 0.02175 0.00002 0.00000 0.00002 0.00002 0.02177 D24 1.77269 0.00001 0.00000 -0.00029 -0.00029 1.77240 D25 -1.36340 0.00000 0.00000 -0.00024 -0.00024 -1.36364 D26 3.05784 0.00000 0.00000 -0.00032 -0.00032 3.05752 D27 -1.13243 -0.00000 0.00000 -0.00030 -0.00030 -1.13273 D28 0.99239 0.00000 0.00000 -0.00031 -0.00031 0.99208 D29 -0.41424 -0.00000 0.00000 -0.00048 -0.00048 -0.41472 D30 1.67868 -0.00000 0.00000 -0.00046 -0.00046 1.67822 D31 -2.47969 -0.00000 0.00000 -0.00047 -0.00047 -2.48016 D32 -0.28622 0.00003 0.00000 0.00022 0.00022 -0.28599 D33 1.37652 0.00000 0.00000 0.00012 0.00012 1.37665 D34 -0.63630 0.00000 0.00000 0.00026 0.00026 -0.63604 D35 -2.75769 -0.00000 0.00000 0.00022 0.00022 -2.75748 D36 -0.97440 -0.00000 0.00000 0.00020 0.00020 -0.97421 D37 1.07693 -0.00000 0.00000 0.00020 0.00020 1.07713 D38 -3.09614 -0.00000 0.00000 0.00020 0.00020 -3.09594 D39 1.10768 0.00000 0.00000 0.00005 0.00005 1.10774 D40 -3.12417 0.00000 0.00000 0.00006 0.00006 -3.12411 D41 -1.01405 0.00000 0.00000 0.00006 0.00006 -1.01400 D42 -3.13709 0.00000 0.00000 0.00004 0.00004 -3.13705 D43 -1.08575 0.00000 0.00000 0.00004 0.00004 -1.08571 D44 1.02436 -0.00000 0.00000 0.00004 0.00004 1.02440 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-6.219894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5039 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3384 -DE/DX = 0.0 ! ! R3 R(1,16) 1.2411 -DE/DX = 0.0 ! ! R4 R(2,3) 0.983 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9586 -DE/DX = 0.0 ! ! R6 R(3,25) 1.8433 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0876 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(9,18) 1.502 -DE/DX = 0.0 ! ! R11 R(9,22) 1.3088 -DE/DX = 0.0 ! ! R12 R(9,23) 1.223 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0182 -DE/DX = 0.0 ! ! R14 R(10,12) 1.4502 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5862 -DE/DX = 0.0 ! ! R19 R(17,22) 1.0085 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0875 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0913 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0921 -DE/DX = 0.0 ! ! R23 R(23,26) 2.0774 -DE/DX = 0.0 ! ! R24 R(24,25) 1.0139 -DE/DX = 0.0 ! ! R25 R(25,26) 1.0166 -DE/DX = 0.0 ! ! R26 R(25,27) 1.4639 -DE/DX = 0.0 ! ! R27 R(27,28) 1.0921 -DE/DX = 0.0 ! ! R28 R(27,29) 1.0917 -DE/DX = 0.0 ! ! R29 R(27,30) 1.097 -DE/DX = 0.0 ! ! A1 A(5,1,10) 117.9646 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.4292 -DE/DX = 0.0 ! ! A3 A(10,1,16) 121.6044 -DE/DX = 0.0 ! ! A4 A(3,2,4) 103.6297 -DE/DX = 0.0 ! ! A5 A(1,5,6) 108.6742 -DE/DX = 0.0 ! ! A6 A(1,5,7) 111.1966 -DE/DX = 0.0 ! ! A7 A(1,5,8) 108.9072 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.6142 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8041 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.6307 -DE/DX = 0.0 ! ! A11 A(18,9,22) 113.2346 -DE/DX = 0.0 ! ! A12 A(18,9,23) 122.8557 -DE/DX = 0.0 ! ! A13 A(22,9,23) 123.909 -DE/DX = 0.0 ! ! A14 A(1,10,11) 114.8686 -DE/DX = 0.0 ! ! A15 A(1,10,12) 124.592 -DE/DX = 0.0 ! ! A16 A(11,10,12) 118.0298 -DE/DX = 0.0 ! ! A17 A(10,12,13) 108.326 -DE/DX = 0.0 ! ! A18 A(10,12,14) 110.9381 -DE/DX = 0.0 ! ! A19 A(10,12,15) 111.2905 -DE/DX = 0.0 ! ! A20 A(13,12,14) 109.2568 -DE/DX = 0.0 ! ! A21 A(13,12,15) 107.802 -DE/DX = 0.0 ! ! A22 A(14,12,15) 109.1522 -DE/DX = 0.0 ! ! A23 A(1,16,17) 126.316 -DE/DX = 0.0 ! ! A24 A(9,18,19) 110.1268 -DE/DX = 0.0 ! ! A25 A(9,18,20) 109.6703 -DE/DX = 0.0 ! ! A26 A(9,18,21) 109.2354 -DE/DX = 0.0 ! ! A27 A(19,18,20) 110.2987 -DE/DX = 0.0 ! ! A28 A(19,18,21) 109.9801 -DE/DX = 0.0 ! ! A29 A(20,18,21) 107.4822 -DE/DX = 0.0 ! ! A30 A(9,22,17) 111.6408 -DE/DX = 0.0 ! ! A31 A(9,23,26) 124.2941 -DE/DX = 0.0 ! ! A32 A(3,25,24) 106.197 -DE/DX = 0.0 ! ! A33 A(3,25,26) 109.7066 -DE/DX = 0.0 ! ! A34 A(3,25,27) 114.4943 -DE/DX = 0.0 ! ! A35 A(24,25,26) 106.5366 -DE/DX = 0.0 ! ! A36 A(24,25,27) 109.7537 -DE/DX = 0.0 ! ! A37 A(26,25,27) 109.8053 -DE/DX = 0.0 ! ! A38 A(25,27,28) 109.5786 -DE/DX = 0.0 ! ! A39 A(25,27,29) 109.2527 -DE/DX = 0.0 ! ! A40 A(25,27,30) 113.9527 -DE/DX = 0.0 ! ! A41 A(28,27,29) 107.4983 -DE/DX = 0.0 ! ! A42 A(28,27,30) 108.3428 -DE/DX = 0.0 ! ! A43 A(29,27,30) 108.0116 -DE/DX = 0.0 ! ! A44 L(2,3,25,1,-1) 180.7684 -DE/DX = 0.0 ! ! A45 L(16,17,22,24,-1) 184.3504 -DE/DX = 0.0 ! ! A46 L(23,26,25,1,-1) 172.4113 -DE/DX = 0.0 ! ! A47 L(2,3,25,1,-2) 177.5439 -DE/DX = 0.0 ! ! A48 L(16,17,22,24,-2) 185.4602 -DE/DX = 0.0 ! ! A49 L(23,26,25,1,-2) 174.6066 -DE/DX = 0.0 ! ! D1 D(10,1,5,6) -175.9926 -DE/DX = 0.0 ! ! D2 D(10,1,5,7) -55.2539 -DE/DX = 0.0 ! ! D3 D(10,1,5,8) 64.4172 -DE/DX = 0.0 ! ! D4 D(16,1,5,6) 3.5143 -DE/DX = 0.0 ! ! D5 D(16,1,5,7) 124.253 -DE/DX = 0.0 ! ! D6 D(16,1,5,8) -116.0759 -DE/DX = 0.0 ! ! D7 D(5,1,10,11) -173.7126 -DE/DX = 0.0 ! ! D8 D(5,1,10,12) -12.1165 -DE/DX = 0.0 ! ! D9 D(16,1,10,11) 6.7866 -DE/DX = 0.0 ! ! D10 D(16,1,10,12) 168.3827 -DE/DX = 0.0 ! ! D11 D(5,1,16,17) -177.3612 -DE/DX = 0.0 ! ! D12 D(10,1,16,17) 2.1274 -DE/DX = 0.0 ! ! D13 D(4,2,25,24) 70.4439 -DE/DX = 0.0 ! ! D14 D(4,2,25,26) -43.9073 -DE/DX = 0.0 ! ! D15 D(4,2,25,27) -168.4091 -DE/DX = 0.0 ! ! D16 D(22,9,18,19) -176.2888 -DE/DX = 0.0 ! ! D17 D(22,9,18,20) -54.7297 -DE/DX = 0.0 ! ! D18 D(22,9,18,21) 62.8266 -DE/DX = 0.0 ! ! D19 D(23,9,18,19) 3.996 -DE/DX = 0.0 ! ! D20 D(23,9,18,20) 125.5552 -DE/DX = 0.0 ! ! D21 D(23,9,18,21) -116.8885 -DE/DX = 0.0 ! ! D22 D(18,9,22,17) -178.4657 -DE/DX = 0.0 ! ! D23 D(23,9,22,17) 1.2459 -DE/DX = 0.0 ! ! D24 D(18,9,23,26) 101.5677 -DE/DX = 0.0 ! ! D25 D(22,9,23,26) -78.1169 -DE/DX = 0.0 ! ! D26 D(1,10,12,13) 175.2014 -DE/DX = 0.0 ! ! D27 D(1,10,12,14) -64.8833 -DE/DX = 0.0 ! ! D28 D(1,10,12,15) 56.8598 -DE/DX = 0.0 ! ! D29 D(11,10,12,13) -23.7341 -DE/DX = 0.0 ! ! D30 D(11,10,12,14) 96.1812 -DE/DX = 0.0 ! ! D31 D(11,10,12,15) -142.0757 -DE/DX = 0.0 ! ! D32 D(1,16,22,9) -16.3989 -DE/DX = 0.0 ! ! D33 D(9,23,25,3) 78.869 -DE/DX = 0.0 ! ! D34 D(9,23,25,24) -36.4573 -DE/DX = 0.0 ! ! D35 D(9,23,25,27) -158.0041 -DE/DX = 0.0 ! ! D36 D(3,25,27,28) -55.8293 -DE/DX = 0.0 ! ! D37 D(3,25,27,29) 61.7035 -DE/DX = 0.0 ! ! D38 D(3,25,27,30) -177.3959 -DE/DX = 0.0 ! ! D39 D(24,25,27,28) 63.4657 -DE/DX = 0.0 ! ! D40 D(24,25,27,29) -179.0016 -DE/DX = 0.0 ! ! D41 D(24,25,27,30) -58.1009 -DE/DX = 0.0 ! ! D42 D(26,25,27,28) -179.7418 -DE/DX = 0.0 ! ! D43 D(26,25,27,29) -62.209 -DE/DX = 0.0 ! ! D44 D(26,25,27,30) 58.6916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133791D+01 0.340062D+01 0.113433D+02 x 0.613649D+00 0.155974D+01 0.520274D+01 y 0.848538D+00 0.215677D+01 0.719420D+01 z 0.832717D+00 0.211656D+01 0.706007D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115044D+03 0.170477D+02 0.189681D+02 aniso 0.360891D+02 0.534786D+01 0.595030D+01 xx 0.128008D+03 0.189689D+02 0.211057D+02 yx 0.178690D+01 0.264791D+00 0.294620D+00 yy 0.114904D+03 0.170270D+02 0.189451D+02 zx -0.718210D+01 -0.106428D+01 -0.118417D+01 zy 0.145973D+02 0.216310D+01 0.240677D+01 zz 0.102219D+03 0.151473D+02 0.168536D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -1.53158864 -1.91270184 -2.75650902 8 -2.61287151 3.79490665 -3.04393871 1 -1.90706187 3.90834456 -1.32944965 1 -1.22409220 3.19158290 -4.03822230 6 -3.55432256 -1.98194217 -4.75164899 1 -2.66306747 -2.25749994 -6.58309120 1 -4.89897606 -3.50807605 -4.39867862 1 -4.57385376 -0.18737619 -4.73300368 6 4.32307704 -1.49437721 1.88453637 7 -2.25547756 -1.74146480 -0.33909749 1 -0.81994951 -1.51046237 0.92097477 6 -4.80039726 -1.14525286 0.48444911 1 -4.86862653 -1.29565366 2.53670181 1 -5.32807097 0.77351071 -0.07656974 1 -6.17042473 -2.47822465 -0.29154223 8 0.73277228 -2.02997422 -3.35608969 1 3.06629251 -2.09057967 -1.47562084 6 6.70057489 -1.52984137 3.43440261 1 6.27565174 -1.07010539 5.39170759 1 7.58164022 -3.39042405 3.31154451 1 8.03622221 -0.15914561 2.66203170 8 4.68044281 -2.17563610 -0.46606768 8 2.27099827 -0.87713580 2.75031629 1 0.75352781 5.66774234 1.72896192 7 -0.46166107 4.18973235 1.82737790 1 0.60081776 2.63179510 2.19461463 6 -2.26708059 4.59895128 3.88316710 1 -3.41020995 6.26855654 3.47751858 1 -3.54601693 2.98419638 3.99682277 1 -1.38367308 4.84899896 5.74172476 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133791D+01 0.340062D+01 0.113433D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.133791D+01 0.340062D+01 0.113433D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115044D+03 0.170477D+02 0.189681D+02 aniso 0.360891D+02 0.534786D+01 0.595030D+01 xx 0.129739D+03 0.192253D+02 0.213910D+02 yx -0.450939D+01 -0.668223D+00 -0.743498D+00 yy 0.941821D+02 0.139563D+02 0.155285D+02 zx 0.143674D+01 0.212902D+00 0.236886D+00 zy 0.819471D+01 0.121433D+01 0.135113D+01 zz 0.121210D+03 0.179615D+02 0.199849D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\ROOT\04-Aug-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq \\Title Card Required\\0,1\C,-1.1929527756,-1.541028795,0.1057895179\O ,-2.3022580322,0.7365993721,-1.64201479\H,-1.5718225981,1.2901910888,- 1.2867107155\H,-1.846723582,0.0310206934,-2.104082686\C,-2.6022228984, -2.0462708559,-0.0371475354\H,-2.6101174798,-2.8551660468,-0.764191033 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Elapsed time: 0 days 0 hours 7 minutes 37.9 seconds. File lengths (MBytes): RWF= 403 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 4 12:40:33 2018.