Entering Gaussian System, Link 0=g03 Input=b0004.gjf Output=b0004.log Initial command: l1.exe .\gxx.inp b0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------- 1,4-Cyclohexanediol ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34764 0.67843 1.29235 H -0.33454 0.65361 2.38757 C 1.09892 0.63663 0.767 H 1.63037 1.53329 1.10461 H 1.61773 -0.22059 1.22148 C 1.15764 0.52116 -0.76777 H 0.76365 1.44242 -1.22231 C 0.34765 -0.67842 -1.29235 H 2.19578 0.42981 -1.10591 H 0.33454 -0.65361 -2.38757 C -1.09892 -0.63664 -0.767 H -1.63036 -1.53331 -1.1046 H -1.61773 0.22057 -1.22149 C -1.15765 -0.52115 0.76777 H -0.76367 -1.44241 1.22233 H -2.19579 -0.42979 1.1059 O -0.98572 1.92187 0.9862 H -1.02999 2.00751 0.02152 O 0.98575 -1.92186 -0.98621 H 1.02981 -2.00761 -0.02153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347641 0.678428 1.292349 2 1 0 -0.334536 0.653614 2.387573 3 6 0 1.098922 0.636632 0.766997 4 1 0 1.630366 1.533288 1.104607 5 1 0 1.617729 -0.220591 1.221478 6 6 0 1.157644 0.521161 -0.767769 7 1 0 0.763653 1.442418 -1.222307 8 6 0 0.347645 -0.678425 -1.292349 9 1 0 2.195778 0.429811 -1.105909 10 1 0 0.334537 -0.653612 -2.387573 11 6 0 -1.098917 -0.636641 -0.766996 12 1 0 -1.630356 -1.533306 -1.104595 13 1 0 -1.617733 0.220567 -1.221495 14 6 0 -1.157648 -0.521152 0.767771 15 1 0 -0.763673 -1.442407 1.222326 16 1 0 -2.195785 -0.429793 1.105901 17 8 0 -0.985724 1.921872 0.986204 18 1 0 -1.029992 2.007514 0.021522 19 8 0 0.985746 -1.921860 -0.986206 20 1 0 1.029806 -2.007612 -0.021525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095583 0.000000 3 C 1.539573 2.163645 0.000000 4 H 2.162994 2.506127 1.095630 0.000000 5 H 2.162391 2.436258 1.100247 1.757814 0.000000 6 C 2.556307 3.492897 1.540224 2.180289 2.172321 7 H 2.853445 3.854798 2.172332 2.484748 3.076869 8 C 3.000856 3.972597 2.556305 3.504632 2.853428 9 H 3.504630 4.319374 2.180285 2.534508 2.484732 10 H 3.972597 4.995850 3.492896 4.319378 3.854781 11 C 2.556311 3.492899 2.967298 3.957332 3.392240 12 H 3.504635 4.319376 3.957328 4.991681 4.205222 13 H 2.853451 3.854801 3.392259 4.205250 4.078106 14 C 1.539574 2.163642 2.536252 3.479541 2.828233 15 H 2.162389 2.436240 2.828248 3.821000 2.676548 16 H 2.162997 2.506133 3.479542 4.300363 3.820996 17 O 1.430744 1.999089 2.458788 2.647441 3.379861 18 H 1.961396 2.813343 2.639569 2.911265 3.662617 19 O 3.705568 4.445065 3.103613 4.089632 2.857900 20 H 3.292178 3.840222 2.760175 3.763883 2.254807 6 7 8 9 10 6 C 0.000000 7 H 1.100249 0.000000 8 C 1.539574 2.162393 0.000000 9 H 1.095630 1.757812 2.162993 0.000000 10 H 2.163645 2.436253 1.095583 2.506130 0.000000 11 C 2.536252 2.828244 1.539573 3.479540 2.163642 12 H 3.479544 3.821003 2.162998 4.300364 2.506131 13 H 2.828240 2.676550 2.162387 3.820995 2.436244 14 C 2.967301 3.392258 2.556313 3.957331 3.492900 15 H 3.392276 4.078133 2.853469 4.205262 3.854819 16 H 3.957327 4.205235 3.504634 4.991678 4.319373 17 O 3.103617 2.857922 3.705566 4.089638 4.445062 18 H 2.760068 2.254686 3.292174 3.763753 3.840217 19 O 2.458784 3.379857 1.430744 2.647426 1.999088 20 H 2.639681 3.662706 1.961396 2.911427 2.813342 11 12 13 14 15 11 C 0.000000 12 H 1.095631 0.000000 13 H 1.100248 1.757810 0.000000 14 C 1.540226 2.180290 2.172326 0.000000 15 H 2.172337 2.484747 3.076875 1.100249 0.000000 16 H 2.180286 2.534510 2.484730 1.095631 1.757807 17 O 3.103629 4.089651 2.857937 2.458787 3.379856 18 H 2.760085 3.763772 2.254708 2.639570 3.662623 19 O 2.458793 2.647448 3.379861 3.103636 2.857964 20 H 2.639460 2.911094 3.662536 2.759983 2.254593 16 17 18 19 20 16 H 0.000000 17 O 2.647433 0.000000 18 H 2.911256 0.969487 0.000000 19 O 4.089660 4.748828 4.529757 0.000000 20 H 3.763647 4.529759 4.512854 0.969487 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 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 1.391989 0.000006 0.560047 2 1 0 2.037207 0.000018 1.445482 3 6 0 0.519024 -1.268118 0.568949 4 1 0 1.165104 -2.150175 0.498500 5 1 0 0.003551 -1.338246 1.538440 6 6 0 -0.519019 -1.268134 -0.568924 7 1 0 -0.003558 -1.338289 -1.538421 8 6 0 -1.391988 -0.000011 -0.560047 9 1 0 -1.165097 -2.150189 -0.498446 10 1 0 -2.037206 -0.000019 -1.445483 11 6 0 -0.519032 1.268119 -0.568942 12 1 0 -1.165112 2.150174 -0.498479 13 1 0 -0.003576 1.338261 -1.538442 14 6 0 0.519028 1.268133 0.568918 15 1 0 0.003585 1.338302 1.538425 16 1 0 1.165107 2.150188 0.498427 17 8 0 2.313489 -0.000007 -0.534423 18 1 0 1.802015 -0.000019 -1.358013 19 8 0 -2.313491 -0.000017 0.534422 20 1 0 -1.802019 0.000230 1.358012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2887935 1.6750672 1.4270715 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.630478053008 0.000010500632 1.058334706890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.630478053008 0.000010500632 1.058334706890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.630478053008 0.000010500632 1.058334706890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.630478053008 0.000010500632 1.058334706890 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.849764040044 0.000033563171 2.731565130038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.849764040044 0.000033563171 2.731565130038 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.980813988885 -2.396396634344 1.075157938675 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 0.980813988885 -2.396396634344 1.075157938675 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 0.980813988885 -2.396396634344 1.075157938675 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.980813988885 -2.396396634344 1.075157938675 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.201726873381 -4.063242720378 0.942027695735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.201726873381 -4.063242720378 0.942027695735 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.006710074956 -2.528919213645 2.907230576807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.006710074956 -2.528919213645 2.907230576807 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -0.980804199597 -2.396425420978 -1.075109742760 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -0.980804199597 -2.396425420978 -1.075109742760 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -0.980804199597 -2.396425420978 -1.075109742760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -0.980804199597 -2.396425420978 -1.075109742760 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.006723660097 -2.528999592584 -2.907194188673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.006723660097 -2.528999592584 -2.907194188673 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.630476580821 -0.000021069618 -1.058334696960 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.630476580821 -0.000021069618 -1.058334696960 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.630476580821 -0.000021069618 -1.058334696960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.630476580821 -0.000021069618 -1.058334696960 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.201713512512 -4.063268950737 -0.941925723073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.201713512512 -4.063268950737 -0.941925723073 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.849760722114 -0.000035642974 -2.731566542239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.849760722114 -0.000035642974 -2.731566542239 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -0.980828771979 2.396396913618 -1.075144585670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -0.980828771979 2.396396913618 -1.075144585670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -0.980828771979 2.396396913618 -1.075144585670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -0.980828771979 2.396396913618 -1.075144585670 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.201743332259 4.063240768542 -0.941988049821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.201743332259 4.063240768542 -0.941988049821 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -0.006757720879 2.528946333433 -2.907234025632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -0.006757720879 2.528946333433 -2.907234025632 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 0.980821098229 2.396424587390 1.075100021972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 38 SP 3 bf 93 - 96 0.980821098229 2.396424587390 1.075100021972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 39 SP 1 bf 97 - 100 0.980821098229 2.396424587390 1.075100021972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 0.980821098229 2.396424587390 1.075100021972 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 0.006774181377 2.529023889618 2.907201659587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 0.006774181377 2.529023889618 2.907201659587 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.201732426248 4.063266149646 0.941891297109 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 2.201732426248 4.063266149646 0.941891297109 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 45 S 6 bf 111 - 111 4.371860706091 -0.000013952797 -1.009913988258 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 46 SP 3 bf 112 - 115 4.371860706091 -0.000013952797 -1.009913988258 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 47 SP 1 bf 116 - 119 4.371860706091 -0.000013952797 -1.009913988258 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 48 D 1 bf 120 - 125 4.371860706091 -0.000013952797 -1.009913988258 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 49 S 3 bf 126 - 126 3.405315561897 -0.000036556401 -2.566272439359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 50 S 1 bf 127 - 127 3.405315561897 -0.000036556401 -2.566272439359 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 51 S 6 bf 128 - 128 -4.371863709009 -0.000032923787 1.009910491134 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 52 SP 3 bf 129 - 132 -4.371863709009 -0.000032923787 1.009910491134 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 53 SP 1 bf 133 - 136 -4.371863709009 -0.000032923787 1.009910491134 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 54 D 1 bf 137 - 142 -4.371863709009 -0.000032923787 1.009910491134 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 55 S 3 bf 143 - 143 -3.405321713046 0.000433724787 2.566270733634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 56 S 1 bf 144 - 144 -3.405321713046 0.000433724787 2.566270733634 0.1612777588D+00 0.1000000000D+01 There are 144 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4947139102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -386.295648333 A.U. after 12 cycles Convg = 0.9340D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 31 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 334 with in-core refinement. Isotropic polarizability for W= 0.000000 66.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14253 -19.14253 -10.23567 -10.23566 -10.18775 Alpha occ. eigenvalues -- -10.18774 -10.18754 -10.18753 -1.01749 -1.01409 Alpha occ. eigenvalues -- -0.81745 -0.75094 -0.73255 -0.62336 -0.62202 Alpha occ. eigenvalues -- -0.55795 -0.51514 -0.48102 -0.46952 -0.45995 Alpha occ. eigenvalues -- -0.44398 -0.40964 -0.40040 -0.38570 -0.38357 Alpha occ. eigenvalues -- -0.36094 -0.34415 -0.33419 -0.32481 -0.30084 Alpha occ. eigenvalues -- -0.27111 -0.25722 Alpha virt. eigenvalues -- 0.04592 0.06751 0.11209 0.11576 0.13724 Alpha virt. eigenvalues -- 0.15130 0.15679 0.16190 0.16711 0.18808 Alpha virt. eigenvalues -- 0.19026 0.20099 0.20708 0.22217 0.23694 Alpha virt. eigenvalues -- 0.25597 0.25607 0.26173 0.28737 0.29715 Alpha virt. eigenvalues -- 0.51221 0.54138 0.55135 0.56217 0.56870 Alpha virt. eigenvalues -- 0.57184 0.61193 0.61864 0.62244 0.62453 Alpha virt. eigenvalues -- 0.67180 0.70375 0.70716 0.75162 0.78623 Alpha virt. eigenvalues -- 0.82061 0.83120 0.83622 0.84847 0.85729 Alpha virt. eigenvalues -- 0.86776 0.87962 0.88732 0.89163 0.89672 Alpha virt. eigenvalues -- 0.95274 0.95940 0.97744 0.98664 1.03757 Alpha virt. eigenvalues -- 1.03983 1.07360 1.07822 1.12079 1.16450 Alpha virt. eigenvalues -- 1.17624 1.21030 1.29501 1.32565 1.36983 Alpha virt. eigenvalues -- 1.39970 1.49908 1.49988 1.57244 1.57616 Alpha virt. eigenvalues -- 1.63861 1.71113 1.71589 1.72512 1.72601 Alpha virt. eigenvalues -- 1.77347 1.78685 1.83956 1.83965 1.84438 Alpha virt. eigenvalues -- 1.95441 1.95732 1.99938 2.00958 2.01879 Alpha virt. eigenvalues -- 2.11456 2.12500 2.18345 2.20291 2.20856 Alpha virt. eigenvalues -- 2.23054 2.25317 2.29433 2.33939 2.35479 Alpha virt. eigenvalues -- 2.35495 2.37374 2.45960 2.47192 2.50724 Alpha virt. eigenvalues -- 2.52560 2.59362 2.67560 2.68498 2.72110 Alpha virt. eigenvalues -- 2.72387 2.78066 2.85966 2.90238 3.77648 Alpha virt. eigenvalues -- 3.83139 4.14141 4.24579 4.37543 4.55102 Alpha virt. eigenvalues -- 4.56271 4.68165 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14253 -19.14253 -10.23567 -10.23566 -10.18775 1 1 C 1S 0.00000 0.00000 0.70145 0.70327 -0.00075 2 2S -0.00010 0.00012 0.03574 0.03508 -0.00030 3 2PX -0.00016 0.00020 0.00004 0.00005 0.00005 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 5 2PZ 0.00020 -0.00018 -0.00049 -0.00038 0.00005 6 3S 0.00066 -0.00107 -0.01909 -0.01381 0.00249 7 3PX 0.00111 -0.00088 0.00287 0.00089 -0.00069 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00222 9 3PZ -0.00060 0.00046 0.00207 0.00057 -0.00044 10 4XX -0.00014 0.00010 -0.00600 -0.00603 -0.00010 11 4YY -0.00005 0.00004 -0.00598 -0.00626 -0.00016 12 4ZZ -0.00010 0.00010 -0.00582 -0.00600 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 14 4XZ 0.00010 -0.00011 0.00006 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 16 2 H 1S -0.00007 0.00009 0.00006 0.00002 -0.00005 17 2S -0.00008 0.00013 0.00141 0.00185 0.00015 18 3 C 1S -0.00002 0.00001 0.00124 0.00153 -0.30436 19 2S -0.00015 0.00007 -0.00062 0.00008 -0.01545 20 2PX -0.00002 0.00001 0.00027 -0.00011 0.00001 21 2PY -0.00004 0.00001 -0.00004 0.00007 -0.00015 22 2PZ 0.00003 -0.00001 0.00010 -0.00001 -0.00002 23 3S 0.00061 -0.00017 0.00571 0.00280 0.00464 24 3PX -0.00015 0.00001 0.00077 0.00143 0.00037 25 3PY 0.00050 -0.00011 0.00289 0.00102 0.00046 26 3PZ -0.00026 -0.00004 -0.00033 -0.00003 0.00047 27 4XX 0.00000 0.00002 -0.00032 -0.00010 0.00280 28 4YY 0.00001 -0.00002 -0.00023 -0.00013 0.00277 29 4ZZ -0.00001 -0.00001 -0.00024 -0.00003 0.00275 30 4XY 0.00002 -0.00002 -0.00008 -0.00005 0.00004 31 4XZ -0.00001 0.00002 -0.00002 -0.00005 0.00010 32 4YZ -0.00001 0.00000 -0.00005 -0.00001 0.00002 33 4 H 1S -0.00001 0.00003 -0.00015 -0.00012 0.00002 34 2S 0.00015 -0.00006 0.00056 -0.00038 -0.00057 35 5 H 1S -0.00006 0.00000 -0.00026 -0.00006 0.00005 36 2S 0.00029 0.00009 -0.00017 0.00026 -0.00112 37 6 C 1S 0.00002 0.00001 0.00124 -0.00153 -0.30445 38 2S 0.00015 0.00007 -0.00062 -0.00008 -0.01546 39 2PX -0.00002 -0.00001 -0.00027 -0.00011 -0.00001 40 2PY 0.00004 0.00001 -0.00004 -0.00007 -0.00015 41 2PZ 0.00003 0.00001 -0.00010 -0.00001 0.00002 42 3S -0.00061 -0.00017 0.00572 -0.00279 0.00464 43 3PX -0.00015 -0.00001 -0.00078 0.00142 -0.00037 44 3PY -0.00050 -0.00011 0.00290 -0.00101 0.00046 45 3PZ -0.00026 0.00005 0.00033 -0.00003 -0.00047 46 4XX 0.00000 0.00002 -0.00032 0.00010 0.00280 47 4YY -0.00001 -0.00002 -0.00023 0.00013 0.00277 48 4ZZ 0.00001 -0.00001 -0.00024 0.00003 0.00275 49 4XY 0.00002 0.00002 0.00008 -0.00005 -0.00004 50 4XZ 0.00001 0.00002 -0.00002 0.00005 0.00010 51 4YZ -0.00001 0.00000 0.00005 -0.00001 -0.00002 52 7 H 1S 0.00006 0.00000 -0.00026 0.00006 0.00005 53 2S -0.00029 0.00009 -0.00017 -0.00026 -0.00112 54 8 C 1S 0.00000 0.00000 0.70342 -0.70129 -0.00075 55 2S 0.00010 0.00012 0.03584 -0.03498 -0.00030 56 2PX -0.00016 -0.00020 -0.00004 0.00005 -0.00005 57 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 58 2PZ 0.00020 0.00017 0.00049 -0.00038 -0.00005 59 3S -0.00067 -0.00107 -0.01913 0.01376 0.00249 60 3PX 0.00111 0.00087 -0.00287 0.00088 0.00069 61 3PY 0.00000 0.00000 0.00000 0.00000 0.00222 62 3PZ -0.00060 -0.00046 -0.00207 0.00056 0.00044 63 4XX 0.00014 0.00010 -0.00602 0.00601 -0.00010 64 4YY 0.00005 0.00004 -0.00600 0.00624 -0.00016 65 4ZZ 0.00010 0.00010 -0.00584 0.00598 -0.00009 66 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 67 4XZ -0.00010 -0.00011 0.00006 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 69 9 H 1S 0.00001 0.00003 -0.00015 0.00012 0.00002 70 2S -0.00015 -0.00006 0.00056 0.00038 -0.00057 71 10 H 1S 0.00007 0.00009 0.00006 -0.00002 -0.00005 72 2S 0.00008 0.00013 0.00141 -0.00184 0.00015 73 11 C 1S 0.00002 0.00001 0.00124 -0.00153 0.63271 74 2S 0.00015 0.00007 -0.00062 -0.00008 0.03204 75 2PX -0.00002 -0.00001 -0.00027 -0.00011 0.00010 76 2PY -0.00004 -0.00001 0.00004 0.00007 -0.00011 77 2PZ 0.00003 0.00001 -0.00010 -0.00001 -0.00003 78 3S -0.00061 -0.00017 0.00572 -0.00279 -0.01016 79 3PX -0.00015 -0.00001 -0.00078 0.00142 0.00094 80 3PY 0.00050 0.00011 -0.00290 0.00101 0.00114 81 3PZ -0.00026 0.00005 0.00033 -0.00003 0.00053 82 4XX 0.00000 0.00002 -0.00032 0.00010 -0.00582 83 4YY -0.00001 -0.00002 -0.00023 0.00013 -0.00579 84 4ZZ 0.00001 -0.00001 -0.00024 0.00003 -0.00581 85 4XY -0.00002 -0.00002 -0.00008 0.00005 -0.00009 86 4XZ 0.00001 0.00002 -0.00002 0.00005 -0.00018 87 4YZ 0.00001 0.00000 -0.00005 0.00001 0.00001 88 12 H 1S 0.00001 0.00003 -0.00015 0.00012 -0.00005 89 2S -0.00015 -0.00006 0.00056 0.00038 0.00146 90 13 H 1S 0.00006 0.00000 -0.00026 0.00006 -0.00007 91 2S -0.00029 0.00009 -0.00017 -0.00026 0.00200 92 14 C 1S -0.00002 0.00001 0.00124 0.00153 0.63272 93 2S -0.00015 0.00007 -0.00062 0.00008 0.03204 94 2PX -0.00002 0.00001 0.00027 -0.00011 -0.00010 95 2PY 0.00004 -0.00001 0.00004 -0.00007 -0.00011 96 2PZ 0.00003 -0.00001 0.00010 -0.00001 0.00003 97 3S 0.00061 -0.00017 0.00571 0.00280 -0.01016 98 3PX -0.00015 0.00001 0.00077 0.00143 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2.07510 129 2S 0.00000 0.00000 -0.04134 0.50327 130 2PX 0.00000 0.00000 0.00000 0.00000 0.65333 131 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 3S 0.00000 0.00000 -0.04000 0.43946 0.00000 134 3PX 0.00000 0.00002 0.00000 0.00000 0.21968 135 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XX 0.00000 0.00000 -0.00042 -0.00419 0.00000 138 4YY 0.00000 0.00000 -0.00038 -0.00587 0.00000 139 4ZZ 0.00000 0.00000 -0.00072 0.00624 0.00000 140 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.00000 0.00000 -0.00107 0.01787 0.02657 144 2S 0.00000 0.00000 0.00121 -0.01659 0.00685 131 132 133 134 135 131 2PY 0.83149 132 2PZ 0.00000 0.53241 133 3S 0.00000 0.00000 0.72204 134 3PX 0.00000 0.00000 0.00000 0.29549 135 3PY 0.31329 0.00000 0.00000 0.00000 0.47117 136 3PZ 0.00000 0.13848 0.00000 0.00000 0.00000 137 4XX 0.00000 0.00000 -0.01450 0.00000 0.00000 138 4YY 0.00000 0.00000 -0.00700 0.00000 0.00000 139 4ZZ 0.00000 0.00000 0.00710 0.00000 0.00000 140 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.00000 0.06307 0.00732 0.03676 0.00000 144 2S 0.00000 0.01972 -0.05962 0.01569 0.00000 136 137 138 139 140 136 3PZ 0.14527 137 4XX 0.00000 0.00361 138 4YY 0.00000 -0.00012 0.00053 139 4ZZ 0.00000 -0.00002 -0.00006 0.00131 140 4XY 0.00000 0.00000 0.00000 0.00000 0.00178 141 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.06554 0.00328 -0.00086 0.00439 0.00000 144 2S 0.03239 0.00246 -0.00030 0.00228 0.00000 141 142 143 144 141 4XZ 0.00229 142 4YZ 0.00000 0.00019 143 20 H 1S 0.00578 0.00000 0.19965 144 2S 0.00058 0.00000 0.06469 0.06934 Gross orbital populations: 1 1 1 C 1S 1.99244 2 2S 0.69116 3 2PX 0.67460 4 2PY 0.71309 5 2PZ 0.63415 6 3S 0.49933 7 3PX 0.18933 8 3PY 0.20205 9 3PZ 0.21834 10 4XX -0.00168 11 4YY -0.00446 12 4ZZ 0.00508 13 4XY 0.01615 14 4XZ 0.02216 15 4YZ 0.00790 16 2 H 1S 0.54061 17 2S 0.32466 18 3 C 1S 1.99219 19 2S 0.67936 20 2PX 0.70459 21 2PY 0.70736 22 2PZ 0.69777 23 3S 0.60185 24 3PX 0.29708 25 3PY 0.30179 26 3PZ 0.28424 27 4XX -0.00351 28 4YY 0.00205 29 4ZZ 0.00291 30 4XY 0.01164 31 4XZ 0.01013 32 4YZ 0.00223 33 4 H 1S 0.52830 34 2S 0.31827 35 5 H 1S 0.53177 36 2S 0.34692 37 6 C 1S 1.99219 38 2S 0.67936 39 2PX 0.70459 40 2PY 0.70736 41 2PZ 0.69776 42 3S 0.60184 43 3PX 0.29708 44 3PY 0.30180 45 3PZ 0.28423 46 4XX -0.00351 47 4YY 0.00205 48 4ZZ 0.00291 49 4XY 0.01164 50 4XZ 0.01013 51 4YZ 0.00223 52 7 H 1S 0.53177 53 2S 0.34693 54 8 C 1S 1.99244 55 2S 0.69116 56 2PX 0.67460 57 2PY 0.71309 58 2PZ 0.63415 59 3S 0.49933 60 3PX 0.18933 61 3PY 0.20205 62 3PZ 0.21834 63 4XX -0.00168 64 4YY -0.00446 65 4ZZ 0.00508 66 4XY 0.01615 67 4XZ 0.02216 68 4YZ 0.00790 69 9 H 1S 0.52830 70 2S 0.31827 71 10 H 1S 0.54061 72 2S 0.32466 73 11 C 1S 1.99219 74 2S 0.67936 75 2PX 0.70459 76 2PY 0.70736 77 2PZ 0.69776 78 3S 0.60185 79 3PX 0.29708 80 3PY 0.30179 81 3PZ 0.28424 82 4XX -0.00351 83 4YY 0.00205 84 4ZZ 0.00291 85 4XY 0.01164 86 4XZ 0.01013 87 4YZ 0.00223 88 12 H 1S 0.52830 89 2S 0.31827 90 13 H 1S 0.53177 91 2S 0.34692 92 14 C 1S 1.99219 93 2S 0.67936 94 2PX 0.70459 95 2PY 0.70736 96 2PZ 0.69776 97 3S 0.60185 98 3PX 0.29708 99 3PY 0.30180 100 3PZ 0.28423 101 4XX -0.00351 102 4YY 0.00205 103 4ZZ 0.00291 104 4XY 0.01164 105 4XZ 0.01013 106 4YZ 0.00223 107 15 H 1S 0.53177 108 2S 0.34693 109 16 H 1S 0.52830 110 2S 0.31827 111 17 O 1S 1.99243 112 2S 0.90055 113 2PX 0.95381 114 2PY 1.15042 115 2PZ 0.81160 116 3S 0.99205 117 3PX 0.60874 118 3PY 0.77404 119 3PZ 0.42417 120 4XX -0.00100 121 4YY -0.01413 122 4ZZ 0.02116 123 4XY 0.00314 124 4XZ 0.01365 125 4YZ 0.00128 126 18 H 1S 0.48200 127 2S 0.12737 128 19 O 1S 1.99243 129 2S 0.90055 130 2PX 0.95381 131 2PY 1.15042 132 2PZ 0.81160 133 3S 0.99205 134 3PX 0.60874 135 3PY 0.77404 136 3PZ 0.42417 137 4XX -0.00100 138 4YY -0.01413 139 4ZZ 0.02116 140 4XY 0.00314 141 4XZ 0.01365 142 4YZ 0.00128 143 20 H 1S 0.48200 144 2S 0.12737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734066 0.386698 0.350313 -0.031609 -0.031855 -0.024952 2 H 0.386698 0.615302 -0.049886 -0.004003 -0.001877 0.005187 3 C 0.350313 -0.049886 5.157286 0.368099 0.338101 0.344600 4 H -0.031609 -0.004003 0.368099 0.573454 -0.031286 -0.032795 5 H -0.031855 -0.001877 0.338101 -0.031286 0.635816 -0.041163 6 C -0.024952 0.005187 0.344600 -0.032795 -0.041163 5.157304 7 H -0.005942 0.000031 -0.041162 -0.003970 0.007142 0.338096 8 C -0.015715 -0.000054 -0.024952 0.004288 -0.005942 0.350304 9 H 0.004288 -0.000127 -0.032794 -0.002332 -0.003970 0.368099 10 H -0.000054 0.000011 0.005187 -0.000127 0.000031 -0.049890 11 C -0.024954 0.005187 -0.029904 -0.000093 0.000265 -0.045775 12 H 0.004288 -0.000127 -0.000093 0.000011 -0.000043 0.005995 13 H -0.005941 0.000031 0.000265 -0.000043 -0.000062 0.001293 14 C 0.350309 -0.049886 -0.045775 0.005995 0.001293 -0.029906 15 H -0.031854 -0.001877 0.001293 -0.000129 -0.000708 0.000266 16 H -0.031609 -0.004003 0.005995 -0.000162 -0.000129 -0.000093 17 O 0.270760 -0.043277 -0.051110 0.002139 0.003681 -0.001844 18 H -0.033762 0.007913 -0.007743 -0.000773 0.000030 0.005774 19 O -0.001685 -0.000023 -0.001844 0.000057 0.004187 -0.051117 20 H -0.001150 0.000050 0.005772 -0.000154 0.005181 -0.007740 7 8 9 10 11 12 1 C -0.005942 -0.015715 0.004288 -0.000054 -0.024954 0.004288 2 H 0.000031 -0.000054 -0.000127 0.000011 0.005187 -0.000127 3 C -0.041162 -0.024952 -0.032794 0.005187 -0.029904 -0.000093 4 H -0.003970 0.004288 -0.002332 -0.000127 -0.000093 0.000011 5 H 0.007142 -0.005942 -0.003970 0.000031 0.000265 -0.000043 6 C 0.338096 0.350304 0.368099 -0.049890 -0.045775 0.005995 7 H 0.635826 -0.031854 -0.031286 -0.001876 0.001292 -0.000129 8 C -0.031854 4.734066 -0.031608 0.386698 0.350317 -0.031610 9 H -0.031286 -0.031608 0.573450 -0.004002 0.005994 -0.000162 10 H -0.001876 0.386698 -0.004002 0.615302 -0.049882 -0.004003 11 C 0.001292 0.350317 0.005994 -0.049882 5.157287 0.368099 12 H -0.000129 -0.031610 -0.000162 -0.004003 0.368099 0.573455 13 H -0.000708 -0.031855 -0.000129 -0.001878 0.338102 -0.031285 14 C 0.000266 -0.024954 -0.000093 0.005187 0.344601 -0.032797 15 H -0.000062 -0.005942 -0.000043 0.000031 -0.041162 -0.003970 16 H -0.000043 0.004288 0.000011 -0.000127 -0.032796 -0.002332 17 O 0.004185 -0.001685 0.000057 -0.000023 -0.001844 0.000057 18 H 0.005184 -0.001150 -0.000154 0.000050 0.005773 -0.000154 19 O 0.003681 0.270760 0.002139 -0.043277 -0.051104 0.002139 20 H 0.000030 -0.033762 -0.000773 0.007913 -0.007746 -0.000773 13 14 15 16 17 18 1 C -0.005941 0.350309 -0.031854 -0.031609 0.270760 -0.033762 2 H 0.000031 -0.049886 -0.001877 -0.004003 -0.043277 0.007913 3 C 0.000265 -0.045775 0.001293 0.005995 -0.051110 -0.007743 4 H -0.000043 0.005995 -0.000129 -0.000162 0.002139 -0.000773 5 H -0.000062 0.001293 -0.000708 -0.000129 0.003681 0.000030 6 C 0.001293 -0.029906 0.000266 -0.000093 -0.001844 0.005774 7 H -0.000708 0.000266 -0.000062 -0.000043 0.004185 0.005184 8 C -0.031855 -0.024954 -0.005942 0.004288 -0.001685 -0.001150 9 H -0.000129 -0.000093 -0.000043 0.000011 0.000057 -0.000154 10 H -0.001878 0.005187 0.000031 -0.000127 -0.000023 0.000050 11 C 0.338102 0.344601 -0.041162 -0.032796 -0.001844 0.005773 12 H -0.031285 -0.032797 -0.003970 -0.002332 0.000057 -0.000154 13 H 0.635814 -0.041163 0.007142 -0.003970 0.004185 0.005183 14 C -0.041163 5.157304 0.338097 0.368099 -0.051111 -0.007743 15 H 0.007142 0.338097 0.635824 -0.031286 0.003681 0.000030 16 H -0.003970 0.368099 -0.031286 0.573451 0.002139 -0.000773 17 O 0.004185 -0.051111 0.003681 0.002139 8.258586 0.233305 18 H 0.005183 -0.007743 0.000030 -0.000773 0.233305 0.398355 19 O 0.003681 -0.001845 0.004183 0.000057 -0.000001 0.000017 20 H 0.000030 0.005775 0.005186 -0.000154 0.000017 0.000005 19 20 1 C -0.001685 -0.001150 2 H -0.000023 0.000050 3 C -0.001844 0.005772 4 H 0.000057 -0.000154 5 H 0.004187 0.005181 6 C -0.051117 -0.007740 7 H 0.003681 0.000030 8 C 0.270760 -0.033762 9 H 0.002139 -0.000773 10 H -0.043277 0.007913 11 C -0.051104 -0.007746 12 H 0.002139 -0.000773 13 H 0.003681 0.000030 14 C -0.001845 0.005775 15 H 0.004183 0.005186 16 H 0.000057 -0.000154 17 O -0.000001 0.000017 18 H 0.000017 0.000005 19 O 8.258586 0.233305 20 H 0.233305 0.398355 Mulliken atomic charges: 1 1 C 0.140362 2 H 0.134729 3 C -0.291647 4 H 0.153431 5 H 0.121307 6 C -0.291641 7 H 0.121300 8 C 0.140362 9 H 0.153433 10 H 0.134729 11 C -0.291659 12 H 0.153433 13 H 0.121308 14 C -0.291653 15 H 0.121300 16 H 0.153435 17 O -0.631896 18 H 0.390632 19 O -0.631896 20 H 0.390631 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.275090 2 H 0.000000 3 C -0.016908 4 H 0.000000 5 H 0.000000 6 C -0.016908 7 H 0.000000 8 C 0.275090 9 H 0.000000 10 H 0.000000 11 C -0.016918 12 H 0.000000 13 H 0.000000 14 C -0.016917 15 H 0.000000 16 H 0.000000 17 O -0.241265 18 H 0.000000 19 O -0.241265 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.489547 2 H -0.069554 3 C 0.044861 4 H -0.036357 5 H -0.045437 6 C 0.044860 7 H -0.045447 8 C 0.489547 9 H -0.036355 10 H -0.069554 11 C 0.044864 12 H -0.036358 13 H -0.045440 14 C 0.044863 15 H -0.045450 16 H -0.036356 17 O -0.583468 18 H 0.237351 19 O -0.583468 20 H 0.237351 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.419993 2 H 0.000000 3 C -0.036933 4 H 0.000000 5 H 0.000000 6 C -0.036942 7 H 0.000000 8 C 0.419993 9 H 0.000000 10 H 0.000000 11 C -0.036934 12 H 0.000000 13 H 0.000000 14 C -0.036942 15 H 0.000000 16 H 0.000000 17 O -0.346117 18 H 0.000000 19 O -0.346117 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 952.6948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9652 YY= -49.0702 ZZ= -44.1720 XY= -0.0006 XZ= 1.0945 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8961 YY= 2.9989 ZZ= 7.8971 XY= -0.0006 XZ= 1.0945 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0009 YYZ= 0.0000 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.0049 YYYY= -353.0408 ZZZZ= -187.7374 XXXY= -0.0018 XXXZ= 14.4440 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -25.5776 ZZZY= 0.0014 XXYY= -163.6816 XXZZ= -121.6969 YYZZ= -96.5611 XXYZ= 0.0026 YYXZ= -2.0095 ZZXY= -0.0018 N-N= 4.194947139102D+02 E-N=-1.739210987834D+03 KE= 3.827582214265D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14253 29.02795 2 (A)--O -19.14253 29.02874 3 (A)--O -10.23567 15.89244 4 (A)--O -10.23566 15.88967 5 (A)--O -10.18775 15.88224 6 (A)--O -10.18774 15.88196 7 (A)--O -10.18754 15.88863 8 (A)--O -10.18753 15.88630 9 (A)--O -1.01749 2.43363 10 (A)--O -1.01409 2.50009 11 (A)--O -0.81745 1.50090 12 (A)--O -0.75094 1.38843 13 (A)--O -0.73255 1.55503 14 (A)--O -0.62336 1.54414 15 (A)--O -0.62202 1.36343 16 (A)--O -0.55795 1.60161 17 (A)--O -0.51514 1.18709 18 (A)--O -0.48102 1.38097 19 (A)--O -0.46952 1.34307 20 (A)--O -0.45995 1.02328 21 (A)--O -0.44398 1.36501 22 (A)--O -0.40964 1.41987 23 (A)--O -0.40040 1.29428 24 (A)--O -0.38570 1.16259 25 (A)--O -0.38357 1.83739 26 (A)--O -0.36094 1.16201 27 (A)--O -0.34415 1.50307 28 (A)--O -0.33419 1.53897 29 (A)--O -0.32481 2.03297 30 (A)--O -0.30084 1.52960 31 (A)--O -0.27111 2.19037 32 (A)--O -0.25722 2.14336 33 (A)--V 0.04592 1.15113 34 (A)--V 0.06751 1.03576 35 (A)--V 0.11209 1.24062 36 (A)--V 0.11576 1.04599 37 (A)--V 0.13724 1.02821 38 (A)--V 0.15130 1.03709 39 (A)--V 0.15679 1.19513 40 (A)--V 0.16190 0.98445 41 (A)--V 0.16711 1.40025 42 (A)--V 0.18808 1.18732 43 (A)--V 0.19026 1.53801 44 (A)--V 0.20099 1.28505 45 (A)--V 0.20708 1.61024 46 (A)--V 0.22217 1.31075 47 (A)--V 0.23694 2.46729 48 (A)--V 0.25597 1.51446 49 (A)--V 0.25607 1.74484 50 (A)--V 0.26173 1.62913 51 (A)--V 0.28737 1.80664 52 (A)--V 0.29715 1.64793 53 (A)--V 0.51221 1.66160 54 (A)--V 0.54138 1.84249 55 (A)--V 0.55135 2.38420 56 (A)--V 0.56217 2.16852 57 (A)--V 0.56870 1.94697 58 (A)--V 0.57184 2.13270 59 (A)--V 0.61193 2.52939 60 (A)--V 0.61864 2.05418 61 (A)--V 0.62244 2.58417 62 (A)--V 0.62453 2.72980 63 (A)--V 0.67180 2.10889 64 (A)--V 0.70375 2.66060 65 (A)--V 0.70716 2.56468 66 (A)--V 0.75162 2.33840 67 (A)--V 0.78623 2.51092 68 (A)--V 0.82061 2.87503 69 (A)--V 0.83120 2.42207 70 (A)--V 0.83622 2.84519 71 (A)--V 0.84847 2.65309 72 (A)--V 0.85729 2.63330 73 (A)--V 0.86776 2.77339 74 (A)--V 0.87962 2.65947 75 (A)--V 0.88732 2.58445 76 (A)--V 0.89163 2.45771 77 (A)--V 0.89672 2.54749 78 (A)--V 0.95274 2.82491 79 (A)--V 0.95940 2.69979 80 (A)--V 0.97744 2.49638 81 (A)--V 0.98664 2.29051 82 (A)--V 1.03757 3.04981 83 (A)--V 1.03983 2.55327 84 (A)--V 1.07360 3.20430 85 (A)--V 1.07822 2.95266 86 (A)--V 1.12079 2.95887 87 (A)--V 1.16450 2.44101 88 (A)--V 1.17624 2.46894 89 (A)--V 1.21030 2.82832 90 (A)--V 1.29501 2.83442 91 (A)--V 1.32565 2.50821 92 (A)--V 1.36983 2.50353 93 (A)--V 1.39970 2.53039 94 (A)--V 1.49908 2.90502 95 (A)--V 1.49988 2.62219 96 (A)--V 1.57244 2.70025 97 (A)--V 1.57616 2.56104 98 (A)--V 1.63861 2.75050 99 (A)--V 1.71113 3.03046 100 (A)--V 1.71589 2.87836 101 (A)--V 1.72512 2.86316 102 (A)--V 1.72601 2.78256 103 (A)--V 1.77347 2.97594 104 (A)--V 1.78685 3.05365 105 (A)--V 1.83956 3.27733 106 (A)--V 1.83965 3.00227 107 (A)--V 1.84438 3.47778 108 (A)--V 1.95441 3.43555 109 (A)--V 1.95732 3.29517 110 (A)--V 1.99938 3.35136 111 (A)--V 2.00958 3.45309 112 (A)--V 2.01879 3.36102 113 (A)--V 2.11456 3.48478 114 (A)--V 2.12500 3.52672 115 (A)--V 2.18345 3.48832 116 (A)--V 2.20291 3.78020 117 (A)--V 2.20856 3.70849 118 (A)--V 2.23054 3.66595 119 (A)--V 2.25317 3.80493 120 (A)--V 2.29433 3.75893 121 (A)--V 2.33939 3.67499 122 (A)--V 2.35479 3.67241 123 (A)--V 2.35495 3.64638 124 (A)--V 2.37374 3.67481 125 (A)--V 2.45960 3.80957 126 (A)--V 2.47192 3.82319 127 (A)--V 2.50724 3.87831 128 (A)--V 2.52560 3.95838 129 (A)--V 2.59362 4.09351 130 (A)--V 2.67560 4.13882 131 (A)--V 2.68498 4.25596 132 (A)--V 2.72110 4.25489 133 (A)--V 2.72387 4.18231 134 (A)--V 2.78066 4.35335 135 (A)--V 2.85966 4.55759 136 (A)--V 2.90238 4.54757 137 (A)--V 3.77648 10.39297 138 (A)--V 3.83139 10.48343 139 (A)--V 4.14141 10.23670 140 (A)--V 4.24579 10.36347 141 (A)--V 4.37543 10.67266 142 (A)--V 4.55102 10.64154 143 (A)--V 4.56271 10.34704 144 (A)--V 4.68165 11.01399 Total kinetic energy from orbitals= 3.827582214265D+02 Exact polarizability: 68.680 0.000 65.311 1.623 0.001 66.015 Approx polarizability: 95.153 0.001 85.631 -2.129 0.001 99.263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029025 0.000056478 0.000013532 2 1 -0.000003257 0.000006524 -0.000011098 3 6 -0.000001214 -0.000008539 -0.000018191 4 1 -0.000009038 0.000009237 0.000001176 5 1 -0.000004720 0.000010743 0.000009595 6 6 -0.000007881 0.000003960 0.000018249 7 1 0.000005925 -0.000010139 -0.000009424 8 6 0.000029319 -0.000056462 -0.000013746 9 1 0.000002233 -0.000012762 -0.000001251 10 1 0.000003612 -0.000006251 0.000011107 11 6 0.000000921 0.000008546 0.000018072 12 1 0.000009248 -0.000009276 -0.000001206 13 1 0.000004784 -0.000010714 -0.000009390 14 6 0.000007416 -0.000004261 -0.000018006 15 1 -0.000005812 0.000010146 0.000009220 16 1 -0.000002090 0.000012906 0.000001203 17 8 0.000009742 -0.000019566 -0.000022107 18 1 0.000001569 -0.000002600 -0.000018343 19 8 -0.000011249 0.000018904 0.000022196 20 1 -0.000000484 0.000003124 0.000018412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056478 RMS 0.000015622 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000029( 1) 0.000056( 21) 0.000014( 41) 2 H -0.000003( 2) 0.000007( 22) -0.000011( 42) 3 C -0.000001( 3) -0.000009( 23) -0.000018( 43) 4 H -0.000009( 4) 0.000009( 24) 0.000001( 44) 5 H -0.000005( 5) 0.000011( 25) 0.000010( 45) 6 C -0.000008( 6) 0.000004( 26) 0.000018( 46) 7 H 0.000006( 7) -0.000010( 27) -0.000009( 47) 8 C 0.000029( 8) -0.000056( 28) -0.000014( 48) 9 H 0.000002( 9) -0.000013( 29) -0.000001( 49) 10 H 0.000004( 10) -0.000006( 30) 0.000011( 50) 11 C 0.000001( 11) 0.000009( 31) 0.000018( 51) 12 H 0.000009( 12) -0.000009( 32) -0.000001( 52) 13 H 0.000005( 13) -0.000011( 33) -0.000009( 53) 14 C 0.000007( 14) -0.000004( 34) -0.000018( 54) 15 H -0.000006( 15) 0.000010( 35) 0.000009( 55) 16 H -0.000002( 16) 0.000013( 36) 0.000001( 56) 17 O 0.000010( 17) -0.000020( 37) -0.000022( 57) 18 H 0.000002( 18) -0.000003( 38) -0.000018( 58) 19 O -0.000011( 19) 0.000019( 39) 0.000022( 59) 20 H 0.000000( 20) 0.000003( 40) 0.000018( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.000056478 RMS 0.000015622 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4947139102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 419.4947139102 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -386.295770970 A.U. after 9 cycles Convg = 0.6335D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14701 -19.13808 -10.23871 -10.23264 -10.18885 Alpha occ. eigenvalues -- -10.18884 -10.18646 -10.18645 -1.02042 -1.01118 Alpha occ. eigenvalues -- -0.81750 -0.75096 -0.73255 -0.62345 -0.62202 Alpha occ. eigenvalues -- -0.55791 -0.51524 -0.48102 -0.46973 -0.46001 Alpha occ. eigenvalues -- -0.44381 -0.40966 -0.40040 -0.38573 -0.38364 Alpha occ. eigenvalues -- -0.36094 -0.34426 -0.33417 -0.32478 -0.30054 Alpha occ. eigenvalues -- -0.27200 -0.25628 Alpha virt. eigenvalues -- 0.04570 0.06752 0.11188 0.11557 0.13704 Alpha virt. eigenvalues -- 0.15125 0.15713 0.16195 0.16710 0.18811 Alpha virt. eigenvalues -- 0.19021 0.20066 0.20744 0.22223 0.23705 Alpha virt. eigenvalues -- 0.25559 0.25648 0.26168 0.28749 0.29722 Alpha virt. eigenvalues -- 0.51218 0.54119 0.55116 0.56238 0.56877 Alpha virt. eigenvalues -- 0.57177 0.61159 0.61868 0.62244 0.62489 Alpha virt. eigenvalues -- 0.67177 0.70379 0.70709 0.75169 0.78623 Alpha virt. eigenvalues -- 0.81925 0.83124 0.83721 0.84845 0.85733 Alpha virt. eigenvalues -- 0.86776 0.87923 0.88776 0.89138 0.89692 Alpha virt. eigenvalues -- 0.95276 0.95947 0.97751 0.98664 1.03717 Alpha virt. eigenvalues -- 1.03952 1.07394 1.07854 1.12079 1.16456 Alpha virt. eigenvalues -- 1.17628 1.21026 1.29506 1.32564 1.36981 Alpha virt. eigenvalues -- 1.39973 1.49906 1.49989 1.57235 1.57622 Alpha virt. eigenvalues -- 1.63857 1.71107 1.71580 1.72501 1.72616 Alpha virt. eigenvalues -- 1.77342 1.78695 1.83936 1.83969 1.84458 Alpha virt. eigenvalues -- 1.95441 1.95735 1.99941 2.00943 2.01891 Alpha virt. eigenvalues -- 2.11456 2.12498 2.18343 2.20237 2.20891 Alpha virt. eigenvalues -- 2.23069 2.25318 2.29431 2.33940 2.35478 Alpha virt. eigenvalues -- 2.35494 2.37367 2.45962 2.47192 2.50699 Alpha virt. eigenvalues -- 2.52590 2.59361 2.67563 2.68499 2.72070 Alpha virt. eigenvalues -- 2.72421 2.78073 2.85926 2.90277 3.77605 Alpha virt. eigenvalues -- 3.83181 4.14139 4.24578 4.37543 4.55102 Alpha virt. eigenvalues -- 4.56267 4.68170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.736720 0.384973 0.352120 -0.032256 -0.032030 -0.025222 2 H 0.384973 0.624618 -0.050082 -0.004016 -0.001900 0.005174 3 C 0.352120 -0.050082 5.155325 0.366766 0.339430 0.344512 4 H -0.032256 -0.004016 0.366766 0.581497 -0.031548 -0.032858 5 H -0.032030 -0.001900 0.339430 -0.031548 0.630955 -0.040588 6 C -0.025222 0.005174 0.344512 -0.032858 -0.040588 5.159667 7 H -0.006122 0.000025 -0.041742 -0.004004 0.007143 0.336701 8 C -0.015719 -0.000052 -0.024661 0.004288 -0.005764 0.348367 9 H 0.004288 -0.000128 -0.032728 -0.002333 -0.003937 0.369353 10 H -0.000057 0.000011 0.005200 -0.000126 0.000036 -0.049694 11 C -0.025223 0.005174 -0.029916 -0.000091 0.000243 -0.045888 12 H 0.004288 -0.000128 -0.000094 0.000011 -0.000044 0.005982 13 H -0.006121 0.000025 0.000287 -0.000042 -0.000062 0.001368 14 C 0.352115 -0.050083 -0.045648 0.006009 0.001220 -0.029918 15 H -0.032029 -0.001900 0.001219 -0.000127 -0.000672 0.000243 16 H -0.032256 -0.004016 0.006009 -0.000167 -0.000127 -0.000092 17 O 0.268864 -0.043930 -0.051218 0.002122 0.003668 -0.001803 18 H -0.034095 0.007975 -0.007515 -0.000768 0.000033 0.005773 19 O -0.001699 -0.000023 -0.001884 0.000056 0.004284 -0.051005 20 H -0.001166 0.000048 0.005774 -0.000148 0.005066 -0.007968 7 8 9 10 11 12 1 C -0.006122 -0.015719 0.004288 -0.000057 -0.025223 0.004288 2 H 0.000025 -0.000052 -0.000128 0.000011 0.005174 -0.000128 3 C -0.041742 -0.024661 -0.032728 0.005200 -0.029916 -0.000094 4 H -0.004004 0.004288 -0.002333 -0.000126 -0.000091 0.000011 5 H 0.007143 -0.005764 -0.003937 0.000036 0.000243 -0.000044 6 C 0.336701 0.348367 0.369353 -0.049694 -0.045888 0.005982 7 H 0.640744 -0.031671 -0.031027 -0.001853 0.001367 -0.000131 8 C -0.031671 4.731846 -0.030973 0.388302 0.348380 -0.030975 9 H -0.031027 -0.030973 0.565526 -0.003989 0.005982 -0.000157 10 H -0.001853 0.388302 -0.003989 0.606162 -0.049686 -0.003990 11 C 0.001367 0.348380 0.005982 -0.049686 5.159649 0.369353 12 H -0.000131 -0.030975 -0.000157 -0.003990 0.369353 0.565530 13 H -0.000745 -0.031672 -0.000131 -0.001855 0.336707 -0.031026 14 C 0.000288 -0.024664 -0.000094 0.005200 0.344513 -0.032731 15 H -0.000062 -0.005763 -0.000044 0.000036 -0.040587 -0.003938 16 H -0.000042 0.004288 0.000011 -0.000126 -0.032858 -0.002333 17 O 0.004089 -0.001672 0.000057 -0.000022 -0.001803 0.000057 18 H 0.005308 -0.001136 -0.000159 0.000051 0.005773 -0.000159 19 O 0.003695 0.272582 0.002154 -0.042638 -0.050992 0.002154 20 H 0.000027 -0.033425 -0.000778 0.007853 -0.007974 -0.000778 13 14 15 16 17 18 1 C -0.006121 0.352115 -0.032029 -0.032256 0.268864 -0.034095 2 H 0.000025 -0.050083 -0.001900 -0.004016 -0.043930 0.007975 3 C 0.000287 -0.045648 0.001219 0.006009 -0.051218 -0.007515 4 H -0.000042 0.006009 -0.000127 -0.000167 0.002122 -0.000768 5 H -0.000062 0.001220 -0.000672 -0.000127 0.003668 0.000033 6 C 0.001368 -0.029918 0.000243 -0.000092 -0.001803 0.005773 7 H -0.000745 0.000288 -0.000062 -0.000042 0.004089 0.005308 8 C -0.031672 -0.024664 -0.005763 0.004288 -0.001672 -0.001136 9 H -0.000131 -0.000094 -0.000044 0.000011 0.000057 -0.000159 10 H -0.001855 0.005200 0.000036 -0.000126 -0.000022 0.000051 11 C 0.336707 0.344513 -0.040587 -0.032858 -0.001803 0.005773 12 H -0.031026 -0.032731 -0.003938 -0.002333 0.000057 -0.000159 13 H 0.640731 -0.041743 0.007143 -0.004004 0.004089 0.005308 14 C -0.041743 5.155343 0.339426 0.366766 -0.051218 -0.007515 15 H 0.007143 0.339426 0.630963 -0.031548 0.003668 0.000033 16 H -0.004004 0.366766 -0.031548 0.581493 0.002123 -0.000768 17 O 0.004089 -0.051218 0.003668 0.002123 8.267129 0.233634 18 H 0.005308 -0.007515 0.000033 -0.000768 0.233634 0.397117 19 O 0.003695 -0.001884 0.004279 0.000056 -0.000001 0.000018 20 H 0.000027 0.005777 0.005071 -0.000148 0.000016 0.000005 19 20 1 C -0.001699 -0.001166 2 H -0.000023 0.000048 3 C -0.001884 0.005774 4 H 0.000056 -0.000148 5 H 0.004284 0.005066 6 C -0.051005 -0.007968 7 H 0.003695 0.000027 8 C 0.272582 -0.033425 9 H 0.002154 -0.000778 10 H -0.042638 0.007853 11 C -0.050992 -0.007974 12 H 0.002154 -0.000778 13 H 0.003695 0.000027 14 C -0.001884 0.005777 15 H 0.004279 0.005071 16 H 0.000056 -0.000148 17 O -0.000001 0.000016 18 H 0.000018 0.000005 19 O 8.250114 0.232953 20 H 0.232953 0.399599 Mulliken atomic charges: 1 1 C 0.140627 2 H 0.128233 3 C -0.291153 4 H 0.147736 5 H 0.124594 6 C -0.292103 7 H 0.118012 8 C 0.140093 9 H 0.159107 10 H 0.141185 11 C -0.292121 12 H 0.159107 13 H 0.118021 14 C -0.291159 15 H 0.124587 16 H 0.147739 17 O -0.637847 18 H 0.391087 19 O -0.625912 20 H 0.390168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.268859 2 H 0.000000 3 C -0.018823 4 H 0.000000 5 H 0.000000 6 C -0.014984 7 H 0.000000 8 C 0.281278 9 H 0.000000 10 H 0.000000 11 C -0.014994 12 H 0.000000 13 H 0.000000 14 C -0.018832 15 H 0.000000 16 H 0.000000 17 O -0.246760 18 H 0.000000 19 O -0.235744 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.491846 2 H -0.075753 3 C 0.045549 4 H -0.041148 5 H -0.042585 6 C 0.044174 7 H -0.048308 8 C 0.487187 9 H -0.031583 10 H -0.063402 11 C 0.044178 12 H -0.031585 13 H -0.048300 14 C 0.045552 15 H -0.042598 16 H -0.041147 17 O -0.590883 18 H 0.238858 19 O -0.575821 20 H 0.235772 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.416093 2 H 0.000000 3 C -0.038185 4 H 0.000000 5 H 0.000000 6 C -0.035716 7 H 0.000000 8 C 0.423784 9 H 0.000000 10 H 0.000000 11 C -0.035708 12 H 0.000000 13 H 0.000000 14 C -0.038193 15 H 0.000000 16 H 0.000000 17 O -0.352026 18 H 0.000000 19 O -0.340049 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 952.6962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3299 Y= 0.0004 Z= -0.0078 Tot= 0.3300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9657 YY= -49.0709 ZZ= -44.1728 XY= -0.0006 XZ= 1.0940 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8959 YY= 2.9989 ZZ= 7.8970 XY= -0.0006 XZ= 1.0940 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9895 YYY= 0.0001 ZZZ= -0.0134 XYY= -0.6356 XXY= 0.0012 XXZ= -0.1886 XZZ= -0.4465 YZZ= 0.0009 YYZ= -0.0499 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.0100 YYYY= -353.0486 ZZZZ= -187.7426 XXXY= -0.0018 XXXZ= 14.4385 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -25.5796 ZZZY= 0.0014 XXYY= -163.6850 XXZZ= -121.7005 YYZZ= -96.5625 XXYZ= 0.0026 YYXZ= -2.0102 ZZXY= -0.0018 N-N= 4.194947139102D+02 E-N=-1.739210752086D+03 KE= 3.827582183062D+02 Exact polarizability: 68.688 0.000 65.313 1.624 0.001 66.018 Approx polarizability: 95.164 0.001 85.636 -2.129 0.001 99.268 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001008006 0.000000062 0.000452187 2 1 0.000199606 -0.000000082 0.000147957 3 6 -0.000099009 0.000102952 0.000019063 4 1 0.000100644 -0.000146557 0.000023475 5 1 0.000072634 0.000040296 -0.000136438 6 6 -0.000065410 -0.000088941 0.000036997 7 1 0.000050707 -0.000042056 -0.000140446 8 6 -0.001118688 -0.000000253 0.000514646 9 1 0.000067121 0.000148247 0.000036317 10 1 0.000183395 -0.000000363 0.000164509 11 6 -0.000065482 0.000089422 0.000036793 12 1 0.000067078 -0.000148408 0.000036417 13 1 0.000050725 0.000042042 -0.000140418 14 6 -0.000098999 -0.000102624 0.000019328 15 1 0.000072419 -0.000040458 -0.000136740 16 1 0.000100734 0.000146342 0.000023424 17 8 0.001165940 0.000000245 -0.000712967 18 1 -0.000455721 -0.000000214 0.000214432 19 8 0.001202683 0.000001292 -0.000701404 20 1 -0.000422374 -0.000000944 0.000242869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202683 RMS 0.000352238 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4947139102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 419.4947139102 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -386.295770970 A.U. after 9 cycles Convg = 0.6335D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14701 -19.13808 -10.23871 -10.23264 -10.18885 Alpha occ. eigenvalues -- -10.18884 -10.18646 -10.18645 -1.02042 -1.01118 Alpha occ. eigenvalues -- -0.81750 -0.75096 -0.73255 -0.62345 -0.62202 Alpha occ. eigenvalues -- -0.55791 -0.51524 -0.48102 -0.46973 -0.46001 Alpha occ. eigenvalues -- -0.44381 -0.40966 -0.40040 -0.38573 -0.38364 Alpha occ. eigenvalues -- -0.36094 -0.34426 -0.33417 -0.32478 -0.30054 Alpha occ. eigenvalues -- -0.27200 -0.25628 Alpha virt. eigenvalues -- 0.04570 0.06752 0.11188 0.11557 0.13704 Alpha virt. eigenvalues -- 0.15125 0.15713 0.16195 0.16710 0.18811 Alpha virt. eigenvalues -- 0.19021 0.20066 0.20744 0.22223 0.23705 Alpha virt. eigenvalues -- 0.25559 0.25648 0.26168 0.28749 0.29722 Alpha virt. eigenvalues -- 0.51218 0.54119 0.55116 0.56238 0.56877 Alpha virt. eigenvalues -- 0.57177 0.61159 0.61868 0.62244 0.62489 Alpha virt. eigenvalues -- 0.67177 0.70379 0.70709 0.75169 0.78623 Alpha virt. eigenvalues -- 0.81925 0.83124 0.83721 0.84845 0.85733 Alpha virt. eigenvalues -- 0.86776 0.87923 0.88776 0.89138 0.89692 Alpha virt. eigenvalues -- 0.95276 0.95947 0.97751 0.98664 1.03717 Alpha virt. eigenvalues -- 1.03952 1.07394 1.07854 1.12079 1.16456 Alpha virt. eigenvalues -- 1.17628 1.21026 1.29506 1.32564 1.36981 Alpha virt. eigenvalues -- 1.39973 1.49906 1.49989 1.57235 1.57622 Alpha virt. eigenvalues -- 1.63857 1.71107 1.71580 1.72501 1.72616 Alpha virt. eigenvalues -- 1.77342 1.78695 1.83936 1.83969 1.84458 Alpha virt. eigenvalues -- 1.95441 1.95735 1.99941 2.00943 2.01891 Alpha virt. eigenvalues -- 2.11456 2.12498 2.18343 2.20237 2.20891 Alpha virt. eigenvalues -- 2.23069 2.25318 2.29431 2.33940 2.35478 Alpha virt. eigenvalues -- 2.35494 2.37367 2.45962 2.47192 2.50699 Alpha virt. eigenvalues -- 2.52590 2.59361 2.67563 2.68499 2.72070 Alpha virt. eigenvalues -- 2.72421 2.78073 2.85926 2.90277 3.77605 Alpha virt. eigenvalues -- 3.83181 4.14139 4.24578 4.37543 4.55102 Alpha virt. eigenvalues -- 4.56267 4.68170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731846 0.388302 0.348376 -0.030974 -0.031672 -0.024662 2 H 0.388302 0.606162 -0.049690 -0.003990 -0.001853 0.005200 3 C 0.348376 -0.049690 5.159649 0.369353 0.336706 0.344512 4 H -0.030974 -0.003990 0.369353 0.565530 -0.031027 -0.032729 5 H -0.031672 -0.001853 0.336706 -0.031027 0.640734 -0.041743 6 C -0.024662 0.005200 0.344512 -0.032729 -0.041743 5.155342 7 H -0.005764 0.000036 -0.040588 -0.003937 0.007143 0.339425 8 C -0.015719 -0.000057 -0.025221 0.004288 -0.006122 0.352111 9 H 0.004288 -0.000126 -0.032857 -0.002333 -0.004004 0.366766 10 H -0.000052 0.000011 0.005174 -0.000128 0.000025 -0.050087 11 C -0.024663 0.005200 -0.029916 -0.000094 0.000287 -0.045648 12 H 0.004288 -0.000126 -0.000092 0.000011 -0.000042 0.006009 13 H -0.005763 0.000036 0.000243 -0.000044 -0.000062 0.001220 14 C 0.348371 -0.049690 -0.045888 0.005982 0.001368 -0.029918 15 H -0.031671 -0.001854 0.001367 -0.000131 -0.000745 0.000288 16 H -0.030974 -0.003990 0.005982 -0.000157 -0.000131 -0.000094 17 O 0.272582 -0.042638 -0.050999 0.002154 0.003695 -0.001884 18 H -0.033425 0.007853 -0.007972 -0.000778 0.000027 0.005776 19 O -0.001672 -0.000022 -0.001803 0.000057 0.004091 -0.051224 20 H -0.001136 0.000051 0.005771 -0.000159 0.005305 -0.007512 7 8 9 10 11 12 1 C -0.005764 -0.015719 0.004288 -0.000052 -0.024663 0.004288 2 H 0.000036 -0.000057 -0.000126 0.000011 0.005200 -0.000126 3 C -0.040588 -0.025221 -0.032857 0.005174 -0.029916 -0.000092 4 H -0.003937 0.004288 -0.002333 -0.000128 -0.000094 0.000011 5 H 0.007143 -0.006122 -0.004004 0.000025 0.000287 -0.000042 6 C 0.339425 0.352111 0.366766 -0.050087 -0.045648 0.006009 7 H 0.630965 -0.032029 -0.031548 -0.001899 0.001219 -0.000127 8 C -0.032029 4.736720 -0.032254 0.384973 0.352124 -0.032257 9 H -0.031548 -0.032254 0.581492 -0.004015 0.006008 -0.000167 10 H -0.001899 0.384973 -0.004015 0.624619 -0.050078 -0.004016 11 C 0.001219 0.352124 0.006008 -0.050078 5.155326 0.366766 12 H -0.000127 -0.032257 -0.000167 -0.004016 0.366766 0.581497 13 H -0.000672 -0.032030 -0.000127 -0.001901 0.339431 -0.031547 14 C 0.000243 -0.025224 -0.000091 0.005174 0.344513 -0.032860 15 H -0.000062 -0.006121 -0.000042 0.000025 -0.041742 -0.004004 16 H -0.000044 0.004288 0.000011 -0.000128 -0.032729 -0.002333 17 O 0.004281 -0.001699 0.000056 -0.000023 -0.001884 0.000056 18 H 0.005069 -0.001166 -0.000148 0.000048 0.005775 -0.000148 19 O 0.003668 0.268864 0.002122 -0.043930 -0.051211 0.002123 20 H 0.000033 -0.034095 -0.000768 0.007975 -0.007518 -0.000768 13 14 15 16 17 18 1 C -0.005763 0.348371 -0.031671 -0.030974 0.272582 -0.033425 2 H 0.000036 -0.049690 -0.001854 -0.003990 -0.042638 0.007853 3 C 0.000243 -0.045888 0.001367 0.005982 -0.050999 -0.007972 4 H -0.000044 0.005982 -0.000131 -0.000157 0.002154 -0.000778 5 H -0.000062 0.001368 -0.000745 -0.000131 0.003695 0.000027 6 C 0.001220 -0.029918 0.000288 -0.000094 -0.001884 0.005776 7 H -0.000672 0.000243 -0.000062 -0.000044 0.004281 0.005069 8 C -0.032030 -0.025224 -0.006121 0.004288 -0.001699 -0.001166 9 H -0.000127 -0.000091 -0.000042 0.000011 0.000056 -0.000148 10 H -0.001901 0.005174 0.000025 -0.000128 -0.000023 0.000048 11 C 0.339431 0.344513 -0.041742 -0.032729 -0.001884 0.005775 12 H -0.031547 -0.032860 -0.004004 -0.002333 0.000056 -0.000148 13 H 0.630953 -0.040588 0.007143 -0.003938 0.004281 0.005069 14 C -0.040588 5.159667 0.336702 0.369353 -0.050999 -0.007971 15 H 0.007143 0.336702 0.640741 -0.031027 0.003695 0.000027 16 H -0.003938 0.369353 -0.031027 0.565527 0.002154 -0.000778 17 O 0.004281 -0.050999 0.003695 0.002154 8.250114 0.232953 18 H 0.005069 -0.007971 0.000027 -0.000778 0.232953 0.399599 19 O 0.003668 -0.001804 0.004087 0.000057 -0.000001 0.000016 20 H 0.000034 0.005774 0.005311 -0.000159 0.000018 0.000005 19 20 1 C -0.001672 -0.001136 2 H -0.000022 0.000051 3 C -0.001803 0.005771 4 H 0.000057 -0.000159 5 H 0.004091 0.005305 6 C -0.051224 -0.007512 7 H 0.003668 0.000033 8 C 0.268864 -0.034095 9 H 0.002122 -0.000768 10 H -0.043930 0.007975 11 C -0.051211 -0.007518 12 H 0.002123 -0.000768 13 H 0.003668 0.000034 14 C -0.001804 0.005774 15 H 0.004087 0.005311 16 H 0.000057 -0.000159 17 O -0.000001 0.000018 18 H 0.000016 0.000005 19 O 8.267129 0.233633 20 H 0.233633 0.397117 Mulliken atomic charges: 1 1 C 0.140093 2 H 0.141185 3 C -0.292109 4 H 0.159105 5 H 0.118019 6 C -0.291147 7 H 0.124586 8 C 0.140627 9 H 0.147738 10 H 0.128233 11 C -0.291165 12 H 0.147737 13 H 0.124595 14 C -0.292115 15 H 0.118013 16 H 0.159108 17 O -0.625912 18 H 0.390168 19 O -0.637847 20 H 0.391087 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.281278 2 H 0.000000 3 C -0.014984 4 H 0.000000 5 H 0.000000 6 C -0.018822 7 H 0.000000 8 C 0.268859 9 H 0.000000 10 H 0.000000 11 C -0.018833 12 H 0.000000 13 H 0.000000 14 C -0.014993 15 H 0.000000 16 H 0.000000 17 O -0.235744 18 H 0.000000 19 O -0.246760 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.487187 2 H -0.063402 3 C 0.044175 4 H -0.031585 5 H -0.048298 6 C 0.045549 7 H -0.042595 8 C 0.491846 9 H -0.041146 10 H -0.075753 11 C 0.045552 12 H -0.041149 13 H -0.042588 14 C 0.044177 15 H -0.048311 16 H -0.031583 17 O -0.575821 18 H 0.235772 19 O -0.590883 20 H 0.238857 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.423784 2 H 0.000000 3 C -0.035708 4 H 0.000000 5 H 0.000000 6 C -0.038193 7 H 0.000000 8 C 0.416093 9 H 0.000000 10 H 0.000000 11 C -0.038185 12 H 0.000000 13 H 0.000000 14 C -0.035716 15 H 0.000000 16 H 0.000000 17 O -0.340049 18 H 0.000000 19 O -0.352026 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 952.6962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3299 Y= 0.0004 Z= 0.0078 Tot= 0.3300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9657 YY= -49.0709 ZZ= -44.1728 XY= -0.0006 XZ= 1.0940 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8959 YY= 2.9989 ZZ= 7.8970 XY= -0.0006 XZ= 1.0940 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9895 YYY= 0.0001 ZZZ= 0.0133 XYY= 0.6356 XXY= 0.0012 XXZ= 0.1886 XZZ= 0.4464 YZZ= 0.0009 YYZ= 0.0499 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.0100 YYYY= -353.0486 ZZZZ= -187.7426 XXXY= -0.0018 XXXZ= 14.4385 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -25.5796 ZZZY= 0.0014 XXYY= -163.6850 XXZZ= -121.7005 YYZZ= -96.5625 XXYZ= 0.0026 YYXZ= -2.0102 ZZXY= -0.0018 N-N= 4.194947139102D+02 E-N=-1.739210752094D+03 KE= 3.827582183097D+02 Exact polarizability: 68.688 0.000 65.313 1.624 0.001 66.018 Approx polarizability: 95.164 0.001 85.636 -2.129 0.001 99.268 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118460 0.000000029 -0.000514742 2 1 -0.000183326 -0.000000086 -0.000164550 3 6 0.000065513 -0.000089179 -0.000036970 4 1 -0.000067196 0.000148240 -0.000036370 5 1 -0.000050587 -0.000042111 0.000140574 6 6 0.000099096 0.000103189 -0.000019099 7 1 -0.000072565 0.000040354 0.000136597 8 6 0.001007782 -0.000000377 -0.000452284 9 1 -0.000100711 -0.000146537 -0.000023509 10 1 -0.000199536 -0.000000350 -0.000147999 11 6 0.000099054 -0.000102681 -0.000019246 12 1 -0.000100768 0.000146386 -0.000023410 13 1 -0.000072526 -0.000040368 0.000136612 14 6 0.000065522 0.000089479 -0.000036775 15 1 -0.000050883 0.000041955 0.000140321 16 1 -0.000067104 -0.000148440 -0.000036386 17 8 -0.001202548 0.000000269 0.000701414 18 1 0.000422392 -0.000000215 -0.000242797 19 8 -0.001165809 0.000001478 0.000712978 20 1 0.000455741 -0.000001034 -0.000214359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202548 RMS 0.000352210 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4947139102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 419.4947139102 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -386.295764660 A.U. after 8 cycles Convg = 0.3377D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14254 -19.14254 -10.23568 -10.23567 -10.19062 Alpha occ. eigenvalues -- -10.19042 -10.18488 -10.18468 -1.01750 -1.01410 Alpha occ. eigenvalues -- -0.81754 -0.75089 -0.73259 -0.62336 -0.62206 Alpha occ. eigenvalues -- -0.55793 -0.51519 -0.48119 -0.46956 -0.45984 Alpha occ. eigenvalues -- -0.44399 -0.40965 -0.40041 -0.38665 -0.38267 Alpha occ. eigenvalues -- -0.36120 -0.34384 -0.33414 -0.32480 -0.30082 Alpha occ. eigenvalues -- -0.27110 -0.25722 Alpha virt. eigenvalues -- 0.04582 0.06744 0.11192 0.11526 0.13741 Alpha virt. eigenvalues -- 0.15044 0.15698 0.16254 0.16714 0.18760 Alpha virt. eigenvalues -- 0.19034 0.20160 0.20680 0.22263 0.23686 Alpha virt. eigenvalues -- 0.25590 0.25606 0.26194 0.28730 0.29730 Alpha virt. eigenvalues -- 0.51212 0.54136 0.55122 0.56220 0.56816 Alpha virt. eigenvalues -- 0.57241 0.61135 0.61917 0.62215 0.62483 Alpha virt. eigenvalues -- 0.67187 0.70377 0.70717 0.75163 0.78622 Alpha virt. eigenvalues -- 0.82059 0.83111 0.83619 0.84825 0.85706 Alpha virt. eigenvalues -- 0.86786 0.87954 0.88728 0.89192 0.89682 Alpha virt. eigenvalues -- 0.95105 0.96115 0.97748 0.98666 1.03762 Alpha virt. eigenvalues -- 1.03982 1.07360 1.07823 1.12080 1.16450 Alpha virt. eigenvalues -- 1.17624 1.21030 1.29500 1.32565 1.36982 Alpha virt. eigenvalues -- 1.39969 1.49908 1.49988 1.57243 1.57615 Alpha virt. eigenvalues -- 1.63860 1.71105 1.71583 1.72515 1.72606 Alpha virt. eigenvalues -- 1.77349 1.78684 1.83875 1.84044 1.84437 Alpha virt. eigenvalues -- 1.95436 1.95732 1.99931 2.00970 2.01878 Alpha virt. eigenvalues -- 2.11455 2.12497 2.18343 2.20289 2.20856 Alpha virt. eigenvalues -- 2.23053 2.25313 2.29435 2.33931 2.35486 Alpha virt. eigenvalues -- 2.35495 2.37373 2.45961 2.47192 2.50723 Alpha virt. eigenvalues -- 2.52561 2.59362 2.67557 2.68492 2.72111 Alpha virt. eigenvalues -- 2.72393 2.78069 2.85965 2.90238 3.77648 Alpha virt. eigenvalues -- 3.83139 4.14134 4.24584 4.37541 4.55061 Alpha virt. eigenvalues -- 4.56313 4.68165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734303 0.386699 0.352031 -0.031477 -0.032355 -0.024934 2 H 0.386699 0.615301 -0.049225 -0.003980 -0.001901 0.005174 3 C 0.352031 -0.049225 5.152089 0.370170 0.339077 0.344713 4 H -0.031477 -0.003980 0.370170 0.561421 -0.030396 -0.032112 5 H -0.032355 -0.001901 0.339077 -0.030396 0.632702 -0.041078 6 C -0.024934 0.005174 0.344713 -0.032112 -0.041078 5.152107 7 H -0.006044 0.000028 -0.041077 -0.003915 0.007068 0.339072 8 C -0.015714 -0.000054 -0.024933 0.004254 -0.006044 0.352023 9 H 0.004254 -0.000125 -0.032111 -0.002314 -0.003915 0.370170 10 H -0.000054 0.000011 0.005174 -0.000125 0.000028 -0.049230 11 C -0.024973 0.005201 -0.029907 -0.000082 0.000287 -0.045765 12 H 0.004322 -0.000129 -0.000104 0.000011 -0.000044 0.006045 13 H -0.005838 0.000034 0.000244 -0.000042 -0.000062 0.001314 14 C 0.348359 -0.050550 -0.045765 0.005944 0.001275 -0.029909 15 H -0.031349 -0.001854 0.001313 -0.000127 -0.000707 0.000244 16 H -0.031728 -0.004025 0.006045 -0.000162 -0.000132 -0.000104 17 O 0.270740 -0.043280 -0.051087 0.002004 0.003671 -0.001840 18 H -0.033762 0.007913 -0.007673 -0.000766 0.000033 0.005851 19 O -0.001685 -0.000023 -0.001839 0.000056 0.004132 -0.051094 20 H -0.001150 0.000050 0.005849 -0.000152 0.005209 -0.007670 7 8 9 10 11 12 1 C -0.006044 -0.015714 0.004254 -0.000054 -0.024973 0.004322 2 H 0.000028 -0.000054 -0.000125 0.000011 0.005201 -0.000129 3 C -0.041077 -0.024933 -0.032111 0.005174 -0.029907 -0.000104 4 H -0.003915 0.004254 -0.002314 -0.000125 -0.000082 0.000011 5 H 0.007068 -0.006044 -0.003915 0.000028 0.000287 -0.000044 6 C 0.339072 0.352023 0.370170 -0.049230 -0.045765 0.006045 7 H 0.632712 -0.032354 -0.030396 -0.001900 0.001274 -0.000132 8 C -0.032354 4.734303 -0.031476 0.386699 0.348368 -0.031729 9 H -0.030396 -0.031476 0.561417 -0.003980 0.005943 -0.000162 10 H -0.001900 0.386699 -0.003980 0.615301 -0.050545 -0.004026 11 C 0.001274 0.348368 0.005943 -0.050545 5.162926 0.365810 12 H -0.000132 -0.031729 -0.000162 -0.004026 0.365810 0.585783 13 H -0.000707 -0.031350 -0.000127 -0.001855 0.337103 -0.032184 14 C 0.000287 -0.024973 -0.000082 0.005201 0.344476 -0.033494 15 H -0.000062 -0.005839 -0.000042 0.000033 -0.041250 -0.004025 16 H -0.000044 0.004322 0.000011 -0.000129 -0.033492 -0.002351 17 O 0.004130 -0.001685 0.000056 -0.000023 -0.001852 0.000057 18 H 0.005212 -0.001151 -0.000152 0.000050 0.005698 -0.000155 19 O 0.003671 0.270740 0.002004 -0.043280 -0.051127 0.002282 20 H 0.000032 -0.033762 -0.000766 0.007913 -0.007815 -0.000779 13 14 15 16 17 18 1 C -0.005838 0.348359 -0.031349 -0.031728 0.270740 -0.033762 2 H 0.000034 -0.050550 -0.001854 -0.004025 -0.043280 0.007913 3 C 0.000244 -0.045765 0.001313 0.006045 -0.051087 -0.007673 4 H -0.000042 0.005944 -0.000127 -0.000162 0.002004 -0.000766 5 H -0.000062 0.001275 -0.000707 -0.000132 0.003671 0.000033 6 C 0.001314 -0.029909 0.000244 -0.000104 -0.001840 0.005851 7 H -0.000707 0.000287 -0.000062 -0.000044 0.004130 0.005212 8 C -0.031350 -0.024973 -0.005839 0.004322 -0.001685 -0.001151 9 H -0.000127 -0.000082 -0.000042 0.000011 0.000056 -0.000152 10 H -0.001855 0.005201 0.000033 -0.000129 -0.000023 0.000050 11 C 0.337103 0.344476 -0.041250 -0.033492 -0.001852 0.005698 12 H -0.032184 -0.033494 -0.004025 -0.002351 0.000057 -0.000155 13 H 0.638939 -0.041251 0.007217 -0.004025 0.004241 0.005156 14 C -0.041251 5.162944 0.337098 0.365810 -0.051133 -0.007812 15 H 0.007217 0.337098 0.638950 -0.032185 0.003692 0.000028 16 H -0.004025 0.365810 -0.032185 0.585779 0.002282 -0.000779 17 O 0.004241 -0.051133 0.003692 0.002282 8.258592 0.233303 18 H 0.005156 -0.007812 0.000028 -0.000779 0.233303 0.398353 19 O 0.003692 -0.001852 0.004239 0.000057 -0.000001 0.000017 20 H 0.000028 0.005699 0.005159 -0.000155 0.000017 0.000005 19 20 1 C -0.001685 -0.001150 2 H -0.000023 0.000050 3 C -0.001839 0.005849 4 H 0.000056 -0.000152 5 H 0.004132 0.005209 6 C -0.051094 -0.007670 7 H 0.003671 0.000032 8 C 0.270740 -0.033762 9 H 0.002004 -0.000766 10 H -0.043280 0.007913 11 C -0.051127 -0.007815 12 H 0.002282 -0.000779 13 H 0.003692 0.000028 14 C -0.001852 0.005699 15 H 0.004239 0.005159 16 H 0.000057 -0.000155 17 O -0.000001 0.000017 18 H 0.000017 0.000005 19 O 8.258592 0.233303 20 H 0.233303 0.398354 Mulliken atomic charges: 1 1 C 0.140355 2 H 0.134736 3 C -0.292981 4 H 0.161789 5 H 0.123152 6 C -0.292975 7 H 0.123145 8 C 0.140355 9 H 0.161791 10 H 0.134736 11 C -0.290277 12 H 0.145004 13 H 0.119473 14 C -0.290271 15 H 0.119466 16 H 0.145006 17 O -0.631884 18 H 0.390633 19 O -0.631883 20 H 0.390632 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.275091 2 H 0.000000 3 C -0.008041 4 H 0.000000 5 H 0.000000 6 C -0.008040 7 H 0.000000 8 C 0.275091 9 H 0.000000 10 H 0.000000 11 C -0.025800 12 H 0.000000 13 H 0.000000 14 C -0.025800 15 H 0.000000 16 H 0.000000 17 O -0.241251 18 H 0.000000 19 O -0.241251 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.489477 2 H -0.069544 3 C 0.042654 4 H -0.028880 5 H -0.043587 6 C 0.042654 7 H -0.043597 8 C 0.489477 9 H -0.028878 10 H -0.069544 11 C 0.047119 12 H -0.043907 13 H -0.047278 14 C 0.047118 15 H -0.047289 16 H -0.043905 17 O -0.583352 18 H 0.237307 19 O -0.583351 20 H 0.237306 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.419933 2 H 0.000000 3 C -0.029813 4 H 0.000000 5 H 0.000000 6 C -0.029821 7 H 0.000000 8 C 0.419933 9 H 0.000000 10 H 0.000000 11 C -0.044067 12 H 0.000000 13 H 0.000000 14 C -0.044076 15 H 0.000000 16 H 0.000000 17 O -0.346045 18 H 0.000000 19 O -0.346045 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 952.6967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3133 Z= 0.0000 Tot= 0.3133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9654 YY= -49.0727 ZZ= -44.1720 XY= -0.0006 XZ= 1.0944 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8954 YY= 2.9973 ZZ= 7.8980 XY= -0.0006 XZ= 1.0944 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9065 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.6388 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.3254 YYZ= 0.0000 XYZ= -0.1322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.0042 YYYY= -353.0691 ZZZZ= -187.7375 XXXY= -0.0018 XXXZ= 14.4426 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -25.5777 ZZZY= 0.0014 XXYY= -163.6891 XXZZ= -121.6968 YYZZ= -96.5630 XXYZ= 0.0026 YYXZ= -2.0112 ZZXY= -0.0018 N-N= 4.194947139102D+02 E-N=-1.739210695827D+03 KE= 3.827582221053D+02 Exact polarizability: 68.686 0.000 65.317 1.624 0.001 66.017 Approx polarizability: 95.158 0.001 85.644 -2.129 0.001 99.264 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065160 -0.000813548 -0.000028852 2 1 -0.000001110 -0.000001047 -0.000012290 3 6 -0.000027852 0.000035810 0.000083135 4 1 -0.000162759 0.000198426 0.000028587 5 1 0.000098289 -0.000079630 -0.000013712 6 6 0.000027945 0.000036072 -0.000083143 7 1 -0.000098197 -0.000079570 0.000013865 8 6 -0.000065297 -0.000813909 0.000028721 9 1 0.000162685 0.000198431 -0.000028637 10 1 0.000001177 -0.000001319 0.000012258 11 6 0.000021482 0.000018773 0.000100699 12 1 -0.000194753 0.000216137 0.000042481 13 1 0.000068096 -0.000074782 -0.000017076 14 6 -0.000021437 0.000018855 -0.000100652 15 1 -0.000068231 -0.000074866 0.000016973 16 1 0.000194719 0.000216092 -0.000042465 17 8 -0.000031425 0.001113600 -0.000004240 18 1 -0.000013873 -0.000613740 -0.000013015 19 8 0.000031415 0.001114728 0.000004197 20 1 0.000013967 -0.000614514 0.000013166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114728 RMS 0.000287925 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4947139102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 419.4947139102 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -386.295765238 A.U. after 8 cycles Convg = 0.3383D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14254 -19.14254 -10.23568 -10.23567 -10.19062 Alpha occ. eigenvalues -- -10.19041 -10.18489 -10.18468 -1.01750 -1.01410 Alpha occ. eigenvalues -- -0.81754 -0.75089 -0.73259 -0.62336 -0.62206 Alpha occ. eigenvalues -- -0.55793 -0.51519 -0.48119 -0.46956 -0.45985 Alpha occ. eigenvalues -- -0.44399 -0.40965 -0.40041 -0.38665 -0.38267 Alpha occ. eigenvalues -- -0.36119 -0.34384 -0.33414 -0.32480 -0.30082 Alpha occ. eigenvalues -- -0.27110 -0.25722 Alpha virt. eigenvalues -- 0.04582 0.06745 0.11192 0.11526 0.13741 Alpha virt. eigenvalues -- 0.15044 0.15698 0.16253 0.16714 0.18760 Alpha virt. eigenvalues -- 0.19034 0.20160 0.20680 0.22263 0.23686 Alpha virt. eigenvalues -- 0.25590 0.25606 0.26194 0.28730 0.29731 Alpha virt. eigenvalues -- 0.51212 0.54136 0.55122 0.56220 0.56816 Alpha virt. eigenvalues -- 0.57241 0.61135 0.61917 0.62215 0.62483 Alpha virt. eigenvalues -- 0.67187 0.70377 0.70717 0.75163 0.78622 Alpha virt. eigenvalues -- 0.82059 0.83111 0.83619 0.84825 0.85706 Alpha virt. eigenvalues -- 0.86786 0.87954 0.88728 0.89191 0.89682 Alpha virt. eigenvalues -- 0.95106 0.96114 0.97748 0.98666 1.03762 Alpha virt. eigenvalues -- 1.03982 1.07360 1.07823 1.12080 1.16450 Alpha virt. eigenvalues -- 1.17624 1.21030 1.29500 1.32565 1.36982 Alpha virt. eigenvalues -- 1.39969 1.49908 1.49988 1.57243 1.57615 Alpha virt. eigenvalues -- 1.63860 1.71106 1.71583 1.72515 1.72606 Alpha virt. eigenvalues -- 1.77349 1.78684 1.83874 1.84045 1.84437 Alpha virt. eigenvalues -- 1.95436 1.95732 1.99931 2.00970 2.01878 Alpha virt. eigenvalues -- 2.11455 2.12497 2.18343 2.20289 2.20856 Alpha virt. eigenvalues -- 2.23053 2.25314 2.29435 2.33931 2.35486 Alpha virt. eigenvalues -- 2.35495 2.37373 2.45961 2.47192 2.50723 Alpha virt. eigenvalues -- 2.52561 2.59362 2.67557 2.68492 2.72110 Alpha virt. eigenvalues -- 2.72393 2.78069 2.85965 2.90238 3.77648 Alpha virt. eigenvalues -- 3.83139 4.14134 4.24584 4.37541 4.55061 Alpha virt. eigenvalues -- 4.56313 4.68165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734303 0.386699 0.348363 -0.031728 -0.031350 -0.024971 2 H 0.386699 0.615301 -0.050549 -0.004025 -0.001854 0.005201 3 C 0.348363 -0.050549 5.162925 0.365810 0.337102 0.344475 4 H -0.031728 -0.004025 0.365810 0.585782 -0.032185 -0.033492 5 H -0.031350 -0.001854 0.337102 -0.032185 0.638942 -0.041251 6 C -0.024971 0.005201 0.344475 -0.033492 -0.041251 5.162943 7 H -0.005839 0.000034 -0.041250 -0.004025 0.007217 0.337097 8 C -0.015714 -0.000054 -0.024971 0.004322 -0.005839 0.348354 9 H 0.004322 -0.000129 -0.033491 -0.002351 -0.004025 0.365810 10 H -0.000054 0.000011 0.005201 -0.000129 0.000034 -0.050554 11 C -0.024935 0.005174 -0.029907 -0.000103 0.000244 -0.045765 12 H 0.004254 -0.000125 -0.000082 0.000011 -0.000042 0.005944 13 H -0.006043 0.000028 0.000287 -0.000044 -0.000062 0.001275 14 C 0.352027 -0.049226 -0.045765 0.006045 0.001313 -0.029909 15 H -0.032354 -0.001901 0.001275 -0.000132 -0.000707 0.000287 16 H -0.031477 -0.003980 0.005944 -0.000162 -0.000127 -0.000082 17 O 0.270740 -0.043280 -0.051133 0.002281 0.003692 -0.001852 18 H -0.033762 0.007913 -0.007813 -0.000779 0.000028 0.005698 19 O -0.001685 -0.000023 -0.001852 0.000057 0.004244 -0.051140 20 H -0.001151 0.000050 0.005696 -0.000155 0.005153 -0.007809 7 8 9 10 11 12 1 C -0.005839 -0.015714 0.004322 -0.000054 -0.024935 0.004254 2 H 0.000034 -0.000054 -0.000129 0.000011 0.005174 -0.000125 3 C -0.041250 -0.024971 -0.033491 0.005201 -0.029907 -0.000082 4 H -0.004025 0.004322 -0.002351 -0.000129 -0.000103 0.000011 5 H 0.007217 -0.005839 -0.004025 0.000034 0.000244 -0.000042 6 C 0.337097 0.348354 0.365810 -0.050554 -0.045765 0.005944 7 H 0.638952 -0.031349 -0.032185 -0.001853 0.001312 -0.000127 8 C -0.031349 4.734303 -0.031727 0.386699 0.352036 -0.031478 9 H -0.032185 -0.031727 0.585778 -0.004025 0.006045 -0.000162 10 H -0.001853 0.386699 -0.004025 0.615301 -0.049221 -0.003981 11 C 0.001312 0.352036 0.006045 -0.049221 5.152090 0.370170 12 H -0.000127 -0.031478 -0.000162 -0.003981 0.370170 0.561422 13 H -0.000707 -0.032355 -0.000132 -0.001902 0.339078 -0.030395 14 C 0.000244 -0.024936 -0.000104 0.005174 0.344713 -0.032114 15 H -0.000062 -0.006043 -0.000044 0.000028 -0.041077 -0.003915 16 H -0.000042 0.004254 0.000011 -0.000125 -0.032113 -0.002314 17 O 0.004241 -0.001685 0.000057 -0.000023 -0.001840 0.000056 18 H 0.005156 -0.001151 -0.000155 0.000050 0.005850 -0.000152 19 O 0.003692 0.270740 0.002282 -0.043280 -0.051080 0.002004 20 H 0.000028 -0.033762 -0.000779 0.007913 -0.007676 -0.000766 13 14 15 16 17 18 1 C -0.006043 0.352027 -0.032354 -0.031477 0.270740 -0.033762 2 H 0.000028 -0.049226 -0.001901 -0.003980 -0.043280 0.007913 3 C 0.000287 -0.045765 0.001275 0.005944 -0.051133 -0.007813 4 H -0.000044 0.006045 -0.000132 -0.000162 0.002281 -0.000779 5 H -0.000062 0.001313 -0.000707 -0.000127 0.003692 0.000028 6 C 0.001275 -0.029909 0.000287 -0.000082 -0.001852 0.005698 7 H -0.000707 0.000244 -0.000062 -0.000042 0.004241 0.005156 8 C -0.032355 -0.024936 -0.006043 0.004254 -0.001685 -0.001151 9 H -0.000132 -0.000104 -0.000044 0.000011 0.000057 -0.000155 10 H -0.001902 0.005174 0.000028 -0.000125 -0.000023 0.000050 11 C 0.339078 0.344713 -0.041077 -0.032113 -0.001840 0.005850 12 H -0.030395 -0.032114 -0.003915 -0.002314 0.000056 -0.000152 13 H 0.632700 -0.041078 0.007067 -0.003915 0.004130 0.005212 14 C -0.041078 5.152107 0.339073 0.370170 -0.051087 -0.007673 15 H 0.007067 0.339073 0.632709 -0.030396 0.003671 0.000033 16 H -0.003915 0.370170 -0.030396 0.561418 0.002004 -0.000766 17 O 0.004130 -0.051087 0.003671 0.002004 8.258593 0.233303 18 H 0.005212 -0.007673 0.000033 -0.000766 0.233303 0.398353 19 O 0.003671 -0.001840 0.004128 0.000056 -0.000001 0.000017 20 H 0.000033 0.005852 0.005215 -0.000152 0.000017 0.000005 19 20 1 C -0.001685 -0.001151 2 H -0.000023 0.000050 3 C -0.001852 0.005696 4 H 0.000057 -0.000155 5 H 0.004244 0.005153 6 C -0.051140 -0.007809 7 H 0.003692 0.000028 8 C 0.270740 -0.033762 9 H 0.002282 -0.000779 10 H -0.043280 0.007913 11 C -0.051080 -0.007676 12 H 0.002004 -0.000766 13 H 0.003671 0.000033 14 C -0.001840 0.005852 15 H 0.004128 0.005215 16 H 0.000056 -0.000152 17 O -0.000001 0.000017 18 H 0.000017 0.000005 19 O 8.258593 0.233303 20 H 0.233303 0.398352 Mulliken atomic charges: 1 1 C 0.140355 2 H 0.134736 3 C -0.290265 4 H 0.145002 5 H 0.119472 6 C -0.290259 7 H 0.119465 8 C 0.140355 9 H 0.145004 10 H 0.134736 11 C -0.292994 12 H 0.161790 13 H 0.123153 14 C -0.292988 15 H 0.123146 16 H 0.161792 17 O -0.631884 18 H 0.390633 19 O -0.631885 20 H 0.390634 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.275091 2 H 0.000000 3 C -0.025790 4 H 0.000000 5 H 0.000000 6 C -0.025790 7 H 0.000000 8 C 0.275091 9 H 0.000000 10 H 0.000000 11 C -0.008050 12 H 0.000000 13 H 0.000000 14 C -0.008049 15 H 0.000000 16 H 0.000000 17 O -0.241251 18 H 0.000000 19 O -0.241251 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.489477 2 H -0.069544 3 C 0.047116 4 H -0.043907 5 H -0.047276 6 C 0.047115 7 H -0.047286 8 C 0.489478 9 H -0.043905 10 H -0.069545 11 C 0.042657 12 H -0.028880 13 H -0.043590 14 C 0.042657 15 H -0.043600 16 H -0.028879 17 O -0.583352 18 H 0.237307 19 O -0.583353 20 H 0.237308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.419933 2 H 0.000000 3 C -0.044067 4 H 0.000000 5 H 0.000000 6 C -0.044075 7 H 0.000000 8 C 0.419933 9 H 0.000000 10 H 0.000000 11 C -0.029813 12 H 0.000000 13 H 0.000000 14 C -0.029821 15 H 0.000000 16 H 0.000000 17 O -0.346045 18 H 0.000000 19 O -0.346045 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 952.6967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3141 Z= 0.0000 Tot= 0.3141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9654 YY= -49.0727 ZZ= -44.1720 XY= -0.0006 XZ= 1.0944 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8954 YY= 2.9973 ZZ= 7.8980 XY= -0.0006 XZ= 1.0944 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9066 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.6412 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3273 YYZ= 0.0000 XYZ= 0.1298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.0043 YYYY= -353.0691 ZZZZ= -187.7374 XXXY= -0.0018 XXXZ= 14.4426 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -25.5777 ZZZY= 0.0014 XXYY= -163.6891 XXZZ= -121.6968 YYZZ= -96.5630 XXYZ= 0.0026 YYXZ= -2.0112 ZZXY= -0.0018 N-N= 4.194947139102D+02 E-N=-1.739210698193D+03 KE= 3.827582214313D+02 Exact polarizability: 68.686 0.000 65.317 1.624 0.001 66.017 Approx polarizability: 95.158 0.001 85.644 -2.129 0.001 99.264 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065140 0.000813639 -0.000028848 2 1 -0.000001113 0.000000879 -0.000012297 3 6 -0.000021452 -0.000018523 -0.000100884 4 1 0.000194631 -0.000216307 -0.000042414 5 1 -0.000067974 0.000074708 0.000017239 6 6 0.000021548 -0.000018311 0.000100883 7 1 0.000068072 0.000074760 -0.000017106 8 6 -0.000065455 0.000813279 0.000028786 9 1 -0.000194697 -0.000216285 0.000042377 10 1 0.000001185 0.000000606 0.000012245 11 6 0.000027898 -0.000035546 -0.000083310 12 1 0.000162641 -0.000198595 -0.000028542 13 1 -0.000098165 0.000079563 0.000013879 14 6 -0.000027848 -0.000035514 0.000083364 15 1 0.000098035 0.000079470 -0.000014002 16 1 -0.000162667 -0.000198626 0.000028571 17 8 -0.000031408 -0.001113086 -0.000004236 18 1 -0.000013878 0.000613310 -0.000013024 19 8 0.000031684 -0.001111958 0.000004300 20 1 0.000013822 0.000612536 0.000013018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113086 RMS 0.000287606 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4947139102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 419.4947139102 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -386.295766204 A.U. after 9 cycles Convg = 0.3751D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14324 -19.14185 -10.23690 -10.23445 -10.18883 Alpha occ. eigenvalues -- -10.18882 -10.18648 -10.18647 -1.01759 -1.01401 Alpha occ. eigenvalues -- -0.81747 -0.75096 -0.73255 -0.62338 -0.62202 Alpha occ. eigenvalues -- -0.55797 -0.51516 -0.48108 -0.46949 -0.45999 Alpha occ. eigenvalues -- -0.44398 -0.40965 -0.40043 -0.38572 -0.38355 Alpha occ. eigenvalues -- -0.36094 -0.34415 -0.33418 -0.32482 -0.30084 Alpha occ. eigenvalues -- -0.27112 -0.25722 Alpha virt. eigenvalues -- 0.04547 0.06792 0.11175 0.11581 0.13703 Alpha virt. eigenvalues -- 0.15100 0.15726 0.16172 0.16713 0.18839 Alpha virt. eigenvalues -- 0.19007 0.20106 0.20710 0.22216 0.23696 Alpha virt. eigenvalues -- 0.25606 0.25611 0.26172 0.28740 0.29717 Alpha virt. eigenvalues -- 0.51219 0.54132 0.55132 0.56222 0.56870 Alpha virt. eigenvalues -- 0.57181 0.61184 0.61857 0.62253 0.62460 Alpha virt. eigenvalues -- 0.67177 0.70377 0.70713 0.75164 0.78623 Alpha virt. eigenvalues -- 0.82042 0.83126 0.83630 0.84838 0.85724 Alpha virt. eigenvalues -- 0.86760 0.87959 0.88751 0.89168 0.89670 Alpha virt. eigenvalues -- 0.95267 0.95943 0.97752 0.98669 1.03757 Alpha virt. eigenvalues -- 1.03978 1.07361 1.07824 1.12080 1.16450 Alpha virt. eigenvalues -- 1.17626 1.21030 1.29502 1.32564 1.36982 Alpha virt. eigenvalues -- 1.39969 1.49908 1.49988 1.57242 1.57616 Alpha virt. eigenvalues -- 1.63860 1.71111 1.71588 1.72510 1.72602 Alpha virt. eigenvalues -- 1.77347 1.78684 1.83948 1.83965 1.84444 Alpha virt. eigenvalues -- 1.95440 1.95732 1.99937 2.00956 2.01879 Alpha virt. eigenvalues -- 2.11455 2.12499 2.18344 2.20288 2.20857 Alpha virt. eigenvalues -- 2.23054 2.25317 2.29432 2.33937 2.35478 Alpha virt. eigenvalues -- 2.35496 2.37373 2.45959 2.47191 2.50722 Alpha virt. eigenvalues -- 2.52561 2.59361 2.67559 2.68498 2.72107 Alpha virt. eigenvalues -- 2.72388 2.78067 2.85965 2.90238 3.77647 Alpha virt. eigenvalues -- 3.83139 4.14140 4.24578 4.37543 4.55102 Alpha virt. eigenvalues -- 4.56269 4.68166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731828 0.384937 0.349702 -0.031500 -0.032181 -0.024815 2 H 0.384937 0.627017 -0.050766 -0.004043 -0.001827 0.005223 3 C 0.349702 -0.050766 5.161913 0.368108 0.334694 0.344532 4 H -0.031500 -0.004043 0.368108 0.573941 -0.032146 -0.032431 5 H -0.032181 -0.001827 0.334694 -0.032146 0.648539 -0.041382 6 C -0.024815 0.005223 0.344532 -0.032431 -0.041382 5.152999 7 H -0.005847 0.000034 -0.040938 -0.003958 0.007141 0.341300 8 C -0.015720 -0.000053 -0.025085 0.004279 -0.006038 0.350896 9 H 0.004297 -0.000129 -0.033159 -0.002333 -0.003982 0.368100 10 H -0.000055 0.000011 0.005151 -0.000125 0.000028 -0.049021 11 C -0.024816 0.005223 -0.029904 -0.000105 0.000286 -0.045447 12 H 0.004297 -0.000129 -0.000080 0.000011 -0.000044 0.005972 13 H -0.005846 0.000034 0.000245 -0.000042 -0.000062 0.001283 14 C 0.349698 -0.050767 -0.046111 0.006018 0.001303 -0.029906 15 H -0.032180 -0.001827 0.001302 -0.000136 -0.000718 0.000286 16 H -0.031500 -0.004043 0.006018 -0.000161 -0.000135 -0.000105 17 O 0.273087 -0.043785 -0.051302 0.002139 0.003740 -0.001783 18 H -0.033600 0.007926 -0.007645 -0.000775 0.000036 0.005784 19 O -0.001683 -0.000023 -0.001908 0.000056 0.004223 -0.050923 20 H -0.001132 0.000052 0.005760 -0.000156 0.005225 -0.007838 7 8 9 10 11 12 1 C -0.005847 -0.015720 0.004297 -0.000055 -0.024816 0.004297 2 H 0.000034 -0.000053 -0.000129 0.000011 0.005223 -0.000129 3 C -0.040938 -0.025085 -0.033159 0.005151 -0.029904 -0.000080 4 H -0.003958 0.004279 -0.002333 -0.000125 -0.000105 0.000011 5 H 0.007141 -0.006038 -0.003982 0.000028 0.000286 -0.000044 6 C 0.341300 0.350896 0.368100 -0.049021 -0.045447 0.005972 7 H 0.623359 -0.031526 -0.030436 -0.001922 0.001282 -0.000123 8 C -0.031526 4.736507 -0.031718 0.388300 0.350909 -0.031720 9 H -0.030436 -0.031718 0.572952 -0.003963 0.005972 -0.000162 10 H -0.001922 0.388300 -0.003963 0.603818 -0.049013 -0.003964 11 C 0.001282 0.350909 0.005972 -0.049013 5.152983 0.368100 12 H -0.000123 -0.031720 -0.000162 -0.003964 0.368100 0.572956 13 H -0.000696 -0.031527 -0.000123 -0.001924 0.341306 -0.030435 14 C 0.000246 -0.025087 -0.000080 0.005151 0.344533 -0.033162 15 H -0.000062 -0.006038 -0.000044 0.000028 -0.041381 -0.003982 16 H -0.000042 0.004280 0.000011 -0.000125 -0.032431 -0.002333 17 O 0.004150 -0.001687 0.000057 -0.000022 -0.001782 0.000057 18 H 0.005138 -0.001167 -0.000151 0.000048 0.005784 -0.000151 19 O 0.003623 0.268403 0.002139 -0.042767 -0.050910 0.002139 20 H 0.000024 -0.033930 -0.000771 0.007900 -0.007844 -0.000771 13 14 15 16 17 18 1 C -0.005846 0.349698 -0.032180 -0.031500 0.273087 -0.033600 2 H 0.000034 -0.050767 -0.001827 -0.004043 -0.043785 0.007926 3 C 0.000245 -0.046111 0.001302 0.006018 -0.051302 -0.007645 4 H -0.000042 0.006018 -0.000136 -0.000161 0.002139 -0.000775 5 H -0.000062 0.001303 -0.000718 -0.000135 0.003740 0.000036 6 C 0.001283 -0.029906 0.000286 -0.000105 -0.001783 0.005784 7 H -0.000696 0.000246 -0.000062 -0.000042 0.004150 0.005138 8 C -0.031527 -0.025087 -0.006038 0.004280 -0.001687 -0.001167 9 H -0.000123 -0.000080 -0.000044 0.000011 0.000057 -0.000151 10 H -0.001924 0.005151 0.000028 -0.000125 -0.000022 0.000048 11 C 0.341306 0.344533 -0.041381 -0.032431 -0.001782 0.005784 12 H -0.030435 -0.033162 -0.003982 -0.002333 0.000057 -0.000151 13 H 0.623347 -0.040939 0.007141 -0.003959 0.004151 0.005138 14 C -0.040939 5.161931 0.334689 0.368108 -0.051302 -0.007645 15 H 0.007141 0.334689 0.648547 -0.032146 0.003740 0.000036 16 H -0.003959 0.368108 -0.032146 0.573937 0.002139 -0.000775 17 O 0.004151 -0.051302 0.003740 0.002139 8.254322 0.234733 18 H 0.005138 -0.007645 0.000036 -0.000775 0.234733 0.392711 19 O 0.003623 -0.001908 0.004218 0.000056 -0.000001 0.000017 20 H 0.000024 0.005764 0.005231 -0.000157 0.000017 0.000005 19 20 1 C -0.001683 -0.001132 2 H -0.000023 0.000052 3 C -0.001908 0.005760 4 H 0.000056 -0.000156 5 H 0.004223 0.005225 6 C -0.050923 -0.007838 7 H 0.003623 0.000024 8 C 0.268403 -0.033930 9 H 0.002139 -0.000771 10 H -0.042767 0.007900 11 C -0.050910 -0.007844 12 H 0.002139 -0.000771 13 H 0.003623 0.000024 14 C -0.001908 0.005764 15 H 0.004218 0.005231 16 H 0.000056 -0.000157 17 O -0.000001 0.000017 18 H 0.000017 0.000005 19 O 8.262879 0.231815 20 H 0.231815 0.404093 Mulliken atomic charges: 1 1 C 0.143029 2 H 0.126936 3 C -0.290527 4 H 0.153358 5 H 0.113301 6 C -0.292726 7 H 0.129254 8 C 0.137723 9 H 0.153522 10 H 0.142466 11 C -0.292745 12 H 0.153522 13 H 0.129262 14 C -0.290533 15 H 0.113294 16 H 0.153362 17 O -0.630667 18 H 0.394552 19 O -0.633071 20 H 0.386686 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269965 2 H 0.000000 3 C -0.023868 4 H 0.000000 5 H 0.000000 6 C -0.009950 7 H 0.000000 8 C 0.280189 9 H 0.000000 10 H 0.000000 11 C -0.009960 12 H 0.000000 13 H 0.000000 14 C -0.023876 15 H 0.000000 16 H 0.000000 17 O -0.236115 18 H 0.000000 19 O -0.246384 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.491704 2 H -0.076243 3 C 0.046832 4 H -0.037122 5 H -0.051807 6 C 0.042890 7 H -0.039120 8 C 0.487349 9 H -0.035572 10 H -0.062913 11 C 0.042893 12 H -0.035574 13 H -0.039113 14 C 0.046835 15 H -0.051820 16 H -0.037120 17 O -0.583509 18 H 0.242289 19 O -0.583161 20 H 0.232283 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.415461 2 H 0.000000 3 C -0.042097 4 H 0.000000 5 H 0.000000 6 C -0.031802 7 H 0.000000 8 C 0.424435 9 H 0.000000 10 H 0.000000 11 C -0.031794 12 H 0.000000 13 H 0.000000 14 C -0.042105 15 H 0.000000 16 H 0.000000 17 O -0.341220 18 H 0.000000 19 O -0.350878 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 952.6962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0078 Y= 0.0004 Z= -0.3171 Tot= 0.3172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9649 YY= -49.0702 ZZ= -44.1742 XY= -0.0006 XZ= 1.0943 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8951 YY= 2.9996 ZZ= 7.8956 XY= -0.0006 XZ= 1.0943 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0901 YYY= 0.0001 ZZZ= -1.2133 XYY= -0.0451 XXY= 0.0012 XXZ= -0.7388 XZZ= -0.1149 YZZ= 0.0009 YYZ= -0.5040 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.0035 YYYY= -353.0402 ZZZZ= -187.7533 XXXY= -0.0018 XXXZ= 14.4396 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -25.5789 ZZZY= 0.0014 XXYY= -163.6813 XXZZ= -121.7018 YYZZ= -96.5649 XXYZ= 0.0026 YYXZ= -2.0090 ZZXY= -0.0018 N-N= 4.194947139102D+02 E-N=-1.739210681947D+03 KE= 3.827582119909D+02 Exact polarizability: 68.686 0.000 65.311 1.624 0.001 66.020 Approx polarizability: 95.158 0.001 85.632 -2.129 0.001 99.271 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416143 0.000000041 -0.000930844 2 1 0.000185464 -0.000000078 0.000200750 3 6 0.000011539 -0.000038894 -0.000214302 4 1 0.000061943 -0.000002481 -0.000091030 5 1 -0.000178407 0.000050990 0.000284934 6 6 0.000034272 0.000049210 -0.000184064 7 1 -0.000203110 -0.000054567 0.000261534 8 6 0.000310431 -0.000000336 -0.000866265 9 1 0.000041700 0.000008468 -0.000079274 10 1 0.000178960 -0.000000353 0.000207016 11 6 0.000034181 -0.000048714 -0.000184211 12 1 0.000041653 -0.000008625 -0.000079175 13 1 -0.000203080 0.000054555 0.000261532 14 6 0.000011560 0.000039196 -0.000214106 15 1 -0.000178671 -0.000051130 0.000284688 16 1 0.000062022 0.000002264 -0.000091063 17 8 -0.000633355 0.000000256 0.001009842 18 1 0.000277353 -0.000000211 -0.000315493 19 8 -0.000580743 0.000001331 0.001009434 20 1 0.000310146 -0.000000921 -0.000269903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009842 RMS 0.000311597 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.4947139102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 419.4947139102 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -386.295766209 A.U. after 9 cycles Convg = 0.3751D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14324 -19.14185 -10.23690 -10.23445 -10.18883 Alpha occ. eigenvalues -- -10.18882 -10.18648 -10.18647 -1.01759 -1.01401 Alpha occ. eigenvalues -- -0.81747 -0.75096 -0.73255 -0.62338 -0.62202 Alpha occ. eigenvalues -- -0.55797 -0.51516 -0.48108 -0.46949 -0.45999 Alpha occ. eigenvalues -- -0.44398 -0.40965 -0.40043 -0.38572 -0.38355 Alpha occ. eigenvalues -- -0.36094 -0.34415 -0.33418 -0.32482 -0.30084 Alpha occ. eigenvalues -- -0.27112 -0.25722 Alpha virt. eigenvalues -- 0.04547 0.06792 0.11175 0.11581 0.13703 Alpha virt. eigenvalues -- 0.15100 0.15726 0.16172 0.16713 0.18839 Alpha virt. eigenvalues -- 0.19007 0.20106 0.20710 0.22216 0.23696 Alpha virt. eigenvalues -- 0.25606 0.25611 0.26172 0.28740 0.29717 Alpha virt. eigenvalues -- 0.51219 0.54132 0.55132 0.56223 0.56870 Alpha virt. eigenvalues -- 0.57181 0.61184 0.61857 0.62253 0.62460 Alpha virt. eigenvalues -- 0.67177 0.70377 0.70713 0.75164 0.78623 Alpha virt. eigenvalues -- 0.82042 0.83126 0.83630 0.84838 0.85724 Alpha virt. eigenvalues -- 0.86760 0.87959 0.88752 0.89168 0.89670 Alpha virt. eigenvalues -- 0.95267 0.95943 0.97752 0.98669 1.03757 Alpha virt. eigenvalues -- 1.03978 1.07361 1.07824 1.12080 1.16450 Alpha virt. eigenvalues -- 1.17626 1.21030 1.29502 1.32564 1.36982 Alpha virt. eigenvalues -- 1.39969 1.49908 1.49988 1.57242 1.57616 Alpha virt. eigenvalues -- 1.63860 1.71111 1.71588 1.72510 1.72602 Alpha virt. eigenvalues -- 1.77347 1.78684 1.83948 1.83965 1.84444 Alpha virt. eigenvalues -- 1.95440 1.95732 1.99937 2.00956 2.01879 Alpha virt. eigenvalues -- 2.11455 2.12499 2.18344 2.20288 2.20857 Alpha virt. eigenvalues -- 2.23054 2.25317 2.29432 2.33937 2.35478 Alpha virt. eigenvalues -- 2.35496 2.37373 2.45959 2.47191 2.50722 Alpha virt. eigenvalues -- 2.52561 2.59361 2.67559 2.68498 2.72107 Alpha virt. eigenvalues -- 2.72388 2.78067 2.85965 2.90238 3.77647 Alpha virt. eigenvalues -- 3.83139 4.14140 4.24578 4.37543 4.55102 Alpha virt. eigenvalues -- 4.56269 4.68166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.736507 0.388300 0.350905 -0.031719 -0.031527 -0.025085 2 H 0.388300 0.603818 -0.049017 -0.003963 -0.001922 0.005151 3 C 0.350905 -0.049017 5.152982 0.368100 0.341305 0.344532 4 H -0.031719 -0.003963 0.368100 0.572956 -0.030436 -0.033160 5 H -0.031527 -0.001922 0.341305 -0.030436 0.623349 -0.040939 6 C -0.025085 0.005151 0.344532 -0.033160 -0.040939 5.161931 7 H -0.006038 0.000028 -0.041381 -0.003982 0.007141 0.334688 8 C -0.015720 -0.000055 -0.024814 0.004297 -0.005847 0.349693 9 H 0.004279 -0.000125 -0.032430 -0.002333 -0.003959 0.368108 10 H -0.000053 0.000011 0.005223 -0.000129 0.000034 -0.050771 11 C -0.025087 0.005151 -0.029904 -0.000080 0.000245 -0.046111 12 H 0.004280 -0.000125 -0.000105 0.000011 -0.000042 0.006018 13 H -0.006037 0.000028 0.000285 -0.000044 -0.000062 0.001303 14 C 0.350901 -0.049018 -0.045447 0.005972 0.001283 -0.029906 15 H -0.031526 -0.001923 0.001282 -0.000123 -0.000696 0.000246 16 H -0.031719 -0.003963 0.005972 -0.000162 -0.000123 -0.000080 17 O 0.268403 -0.042767 -0.050916 0.002139 0.003623 -0.001908 18 H -0.033930 0.007900 -0.007841 -0.000771 0.000024 0.005762 19 O -0.001687 -0.000022 -0.001782 0.000057 0.004153 -0.051309 20 H -0.001167 0.000048 0.005783 -0.000151 0.005135 -0.007642 7 8 9 10 11 12 1 C -0.006038 -0.015720 0.004279 -0.000053 -0.025087 0.004280 2 H 0.000028 -0.000055 -0.000125 0.000011 0.005151 -0.000125 3 C -0.041381 -0.024814 -0.032430 0.005223 -0.029904 -0.000105 4 H -0.003982 0.004297 -0.002333 -0.000129 -0.000080 0.000011 5 H 0.007141 -0.005847 -0.003959 0.000034 0.000245 -0.000042 6 C 0.334688 0.349693 0.368108 -0.050771 -0.046111 0.006018 7 H 0.648549 -0.032180 -0.032147 -0.001826 0.001302 -0.000136 8 C -0.032180 4.731828 -0.031499 0.384937 0.349706 -0.031501 9 H -0.032147 -0.031499 0.573936 -0.004043 0.006017 -0.000161 10 H -0.001826 0.384937 -0.004043 0.627017 -0.050762 -0.004043 11 C 0.001302 0.349706 0.006017 -0.050762 5.161913 0.368108 12 H -0.000136 -0.031501 -0.000161 -0.004043 0.368108 0.573941 13 H -0.000718 -0.032181 -0.000135 -0.001828 0.334695 -0.032146 14 C 0.000286 -0.024817 -0.000105 0.005223 0.344533 -0.032432 15 H -0.000062 -0.005846 -0.000042 0.000034 -0.040938 -0.003959 16 H -0.000044 0.004297 0.000011 -0.000129 -0.033160 -0.002333 17 O 0.004221 -0.001683 0.000056 -0.000023 -0.001908 0.000056 18 H 0.005228 -0.001132 -0.000156 0.000052 0.005762 -0.000156 19 O 0.003740 0.273087 0.002139 -0.043785 -0.051296 0.002139 20 H 0.000036 -0.033600 -0.000774 0.007926 -0.007648 -0.000775 13 14 15 16 17 18 1 C -0.006037 0.350901 -0.031526 -0.031719 0.268403 -0.033930 2 H 0.000028 -0.049018 -0.001923 -0.003963 -0.042767 0.007900 3 C 0.000285 -0.045447 0.001282 0.005972 -0.050916 -0.007841 4 H -0.000044 0.005972 -0.000123 -0.000162 0.002139 -0.000771 5 H -0.000062 0.001283 -0.000696 -0.000123 0.003623 0.000024 6 C 0.001303 -0.029906 0.000246 -0.000080 -0.001908 0.005762 7 H -0.000718 0.000286 -0.000062 -0.000044 0.004221 0.005228 8 C -0.032181 -0.024817 -0.005846 0.004297 -0.001683 -0.001132 9 H -0.000135 -0.000105 -0.000042 0.000011 0.000056 -0.000156 10 H -0.001828 0.005223 0.000034 -0.000129 -0.000023 0.000052 11 C 0.334695 0.344533 -0.040938 -0.033160 -0.001908 0.005762 12 H -0.032146 -0.032432 -0.003959 -0.002333 0.000056 -0.000156 13 H 0.648537 -0.041382 0.007141 -0.003982 0.004221 0.005228 14 C -0.041382 5.153000 0.341301 0.368100 -0.050916 -0.007841 15 H 0.007141 0.341301 0.623357 -0.030436 0.003623 0.000024 16 H -0.003982 0.368100 -0.030436 0.572953 0.002139 -0.000771 17 O 0.004221 -0.050916 0.003623 0.002139 8.262879 0.231815 18 H 0.005228 -0.007841 0.000024 -0.000771 0.231815 0.404093 19 O 0.003740 -0.001783 0.004148 0.000057 -0.000001 0.000017 20 H 0.000037 0.005786 0.005141 -0.000151 0.000017 0.000005 19 20 1 C -0.001687 -0.001167 2 H -0.000022 0.000048 3 C -0.001782 0.005783 4 H 0.000057 -0.000151 5 H 0.004153 0.005135 6 C -0.051309 -0.007642 7 H 0.003740 0.000036 8 C 0.273087 -0.033600 9 H 0.002139 -0.000774 10 H -0.043785 0.007926 11 C -0.051296 -0.007648 12 H 0.002139 -0.000775 13 H 0.003740 0.000037 14 C -0.001783 0.005786 15 H 0.004148 0.005141 16 H 0.000057 -0.000151 17 O -0.000001 0.000017 18 H 0.000017 0.000005 19 O 8.254322 0.234733 20 H 0.234733 0.392712 Mulliken atomic charges: 1 1 C 0.137723 2 H 0.142466 3 C -0.292732 4 H 0.153520 5 H 0.129261 6 C -0.290521 7 H 0.113293 8 C 0.143029 9 H 0.153361 10 H 0.126936 11 C -0.290539 12 H 0.153360 13 H 0.113302 14 C -0.292738 15 H 0.129255 16 H 0.153524 17 O -0.633071 18 H 0.386686 19 O -0.630667 20 H 0.394552 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.280189 2 H 0.000000 3 C -0.009950 4 H 0.000000 5 H 0.000000 6 C -0.023867 7 H 0.000000 8 C 0.269965 9 H 0.000000 10 H 0.000000 11 C -0.023877 12 H 0.000000 13 H 0.000000 14 C -0.009960 15 H 0.000000 16 H 0.000000 17 O -0.246384 18 H 0.000000 19 O -0.236116 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.487348 2 H -0.062913 3 C 0.042890 4 H -0.035573 5 H -0.039110 6 C 0.046832 7 H -0.051817 8 C 0.491705 9 H -0.037119 10 H -0.076243 11 C 0.046835 12 H -0.037122 13 H -0.051810 14 C 0.042893 15 H -0.039123 16 H -0.035572 17 O -0.583161 18 H 0.232283 19 O -0.583509 20 H 0.242289 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.424435 2 H 0.000000 3 C -0.031794 4 H 0.000000 5 H 0.000000 6 C -0.042105 7 H 0.000000 8 C 0.415461 9 H 0.000000 10 H 0.000000 11 C -0.042097 12 H 0.000000 13 H 0.000000 14 C -0.031803 15 H 0.000000 16 H 0.000000 17 O -0.350878 18 H 0.000000 19 O -0.341220 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 952.6962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0078 Y= 0.0004 Z= 0.3171 Tot= 0.3172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9649 YY= -49.0702 ZZ= -44.1742 XY= -0.0006 XZ= 1.0943 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8951 YY= 2.9996 ZZ= 7.8956 XY= -0.0006 XZ= 1.0943 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0902 YYY= 0.0001 ZZZ= 1.2132 XYY= 0.0451 XXY= 0.0012 XXZ= 0.7389 XZZ= 0.1149 YZZ= 0.0009 YYZ= 0.5040 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.0035 YYYY= -353.0402 ZZZZ= -187.7533 XXXY= -0.0019 XXXZ= 14.4396 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -25.5789 ZZZY= 0.0014 XXYY= -163.6813 XXZZ= -121.7018 YYZZ= -96.5649 XXYZ= 0.0026 YYXZ= -2.0090 ZZXY= -0.0018 N-N= 4.194947139102D+02 E-N=-1.739210682032D+03 KE= 3.827582119909D+02 Exact polarizability: 68.686 0.000 65.311 1.624 0.000 66.020 Approx polarizability: 95.158 0.001 85.632 -2.129 0.001 99.271 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310656 0.000000051 0.000866170 2 1 -0.000178891 -0.000000090 -0.000207057 3 6 -0.000034154 0.000048978 0.000184028 4 1 -0.000041778 0.000008460 0.000079231 5 1 0.000203199 -0.000054634 -0.000261363 6 6 -0.000011467 -0.000038652 0.000214329 7 1 0.000178507 0.000051036 -0.000284818 8 6 -0.000416369 -0.000000294 0.000930747 9 1 -0.000062005 -0.000002462 0.000090986 10 1 -0.000185395 -0.000000360 -0.000200792 11 6 -0.000011489 0.000039144 0.000214125 12 1 -0.000062059 0.000002308 0.000091086 13 1 0.000178533 -0.000051052 -0.000284773 14 6 -0.000034157 -0.000048652 0.000184293 15 1 0.000202953 0.000054455 -0.000261673 16 1 -0.000041676 -0.000008658 0.000079196 17 8 0.000580875 0.000000259 -0.001009427 18 1 -0.000310126 -0.000000218 0.000269977 19 8 0.000633488 0.000001437 -0.001009829 20 1 -0.000277334 -0.000001055 0.000315564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009829 RMS 0.000311603 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.6561816639D-04 Isotropic polarizability= 66.67 Bohr**3. 1 2 3 1 0.686849D+02 2 0.210895D-03 0.653133D+02 3 0.162439D+01 0.504592D-03 0.660169D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.6007440520D-09 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 24 D= 5.7660070131D-04 Max difference in off-diagonal hyperpolarizabilities= 2.4780467421D-06 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.119483D-03 K= 2 block: 1 2 1 -0.112314D-02 2 0.393651D-04 0.360225D-02 K= 3 block: 1 2 3 1 0.114094D-04 2 0.775357D-03 0.223002D-04 3 -0.600488D-04 0.329570D-02 0.759151D-04 Full mass-weighted force constant matrix: Low frequencies --- -22.8669 -18.4635 -0.0008 -0.0007 0.0012 24.2120 Low frequencies --- 125.8251 187.5237 204.9885 Diagonal vibrational polarizability: 5.7197583 83.5827153 13.4775065 Diagonal vibrational hyperpolarizability: -0.0000009 0.0451119 -0.0000571 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 -- 125.8251 187.5237 204.9666 Red. masses -- 4.1961 3.1970 4.7064 Frc consts -- 0.0391 0.0662 0.1165 IR Inten -- 5.2505 12.0997 0.0000 Raman Activ -- 0.0000 0.0000 0.4096 Depolar (P) -- 0.7499 0.4748 0.4314 Depolar (U) -- 0.8571 0.6438 0.6027 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 -0.07 2 1 0.25 0.00 -0.15 0.00 0.05 0.00 0.02 0.00 0.01 3 6 0.06 0.02 0.14 -0.09 0.10 0.08 0.09 0.02 -0.08 4 1 0.01 -0.01 0.20 -0.15 0.04 0.26 0.07 0.01 -0.19 5 1 0.07 0.14 0.15 -0.24 0.24 0.01 0.23 0.00 -0.01 6 6 0.06 -0.02 0.14 0.09 0.10 -0.08 -0.09 0.02 0.08 7 1 0.07 -0.14 0.15 0.24 0.24 -0.01 -0.23 0.00 0.01 8 6 0.08 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 0.07 9 1 0.01 0.01 0.20 0.15 0.04 -0.26 -0.07 0.01 0.19 10 1 0.25 0.00 -0.15 0.00 0.05 0.00 -0.02 0.00 -0.01 11 6 0.06 0.02 0.14 -0.09 0.10 0.08 -0.09 -0.02 0.08 12 1 0.01 -0.01 0.20 -0.15 0.04 0.26 -0.07 -0.01 0.19 13 1 0.07 0.14 0.15 -0.24 0.24 0.01 -0.23 0.00 0.01 14 6 0.06 -0.02 0.14 0.09 0.10 -0.08 0.09 -0.02 -0.08 15 1 0.07 -0.14 0.15 0.24 0.24 -0.01 0.23 0.00 -0.01 16 1 0.01 0.01 0.20 0.15 0.04 -0.26 0.07 -0.01 -0.19 17 8 -0.15 0.00 -0.22 0.00 -0.20 0.00 0.29 0.00 0.07 18 1 -0.32 0.00 -0.11 0.00 -0.03 0.00 0.42 0.00 -0.02 19 8 -0.15 0.00 -0.22 0.00 -0.20 0.00 -0.29 0.00 -0.07 20 1 -0.32 0.00 -0.11 0.00 -0.03 0.00 -0.42 0.00 0.02 4 5 6 A A A Frequencies -- 220.5243 275.1164 376.5919 Red. masses -- 1.0547 1.0334 2.8579 Frc consts -- 0.0302 0.0461 0.2388 IR Inten -- 0.0000 191.2551 0.0000 Raman Activ -- 4.8896 0.0000 0.6700 Depolar (P) -- 0.7500 0.7476 0.7500 Depolar (U) -- 0.8571 0.8555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.16 0.00 3 6 0.01 0.00 -0.02 0.01 0.02 0.00 0.15 -0.05 0.01 4 1 0.01 -0.01 0.00 0.01 0.02 -0.02 0.25 0.03 -0.17 5 1 -0.03 0.00 -0.04 0.04 -0.01 0.01 0.20 -0.25 0.02 6 6 0.01 0.00 -0.02 -0.01 0.02 0.00 0.15 0.05 0.01 7 1 -0.03 0.00 -0.04 -0.04 -0.01 -0.01 0.20 0.25 0.02 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 9 1 0.01 0.01 0.00 -0.01 0.02 0.02 0.25 -0.03 -0.17 10 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 11 6 -0.01 0.00 0.02 0.01 0.02 0.00 -0.15 0.05 -0.01 12 1 -0.01 0.01 0.00 0.01 0.02 -0.02 -0.25 -0.03 0.17 13 1 0.03 0.00 0.04 0.04 -0.01 0.01 -0.20 0.25 -0.02 14 6 -0.01 0.00 0.02 -0.01 0.02 0.00 -0.15 -0.05 -0.01 15 1 0.03 0.00 0.04 -0.04 -0.01 -0.01 -0.20 -0.25 -0.02 16 1 -0.01 -0.01 0.00 -0.01 0.02 0.02 -0.25 0.03 0.17 17 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 18 1 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 -0.10 0.00 19 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.16 0.00 20 1 0.00 0.70 0.00 0.00 -0.70 0.00 0.00 0.10 0.00 7 8 9 A A A Frequencies -- 390.6952 397.9942 449.1313 Red. masses -- 1.8321 1.9573 2.2798 Frc consts -- 0.1648 0.1827 0.2709 IR Inten -- 0.0000 3.1911 36.8736 Raman Activ -- 0.4838 0.0000 0.0000 Depolar (P) -- 0.7447 0.7500 0.7500 Depolar (U) -- 0.8537 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.03 -0.02 0.00 0.08 0.00 0.07 0.00 2 1 0.10 0.00 -0.05 0.01 0.00 0.06 0.00 0.09 0.00 3 6 -0.05 0.09 0.05 0.07 -0.06 -0.03 0.07 0.06 -0.05 4 1 -0.19 -0.03 0.24 0.18 0.04 -0.24 0.17 0.15 -0.30 5 1 -0.16 0.32 0.00 0.10 -0.32 -0.04 0.20 -0.17 0.00 6 6 0.05 0.09 -0.05 0.07 0.06 -0.03 -0.07 0.06 0.05 7 1 0.16 0.32 0.00 0.10 0.32 -0.04 -0.20 -0.17 0.00 8 6 -0.07 0.00 0.03 -0.02 0.00 0.08 0.00 0.07 0.00 9 1 0.19 -0.03 -0.24 0.18 -0.04 -0.24 -0.17 0.15 0.30 10 1 -0.10 0.00 0.05 0.01 0.00 0.06 0.00 0.09 0.00 11 6 0.05 -0.09 -0.05 0.07 -0.06 -0.03 0.07 0.06 -0.05 12 1 0.19 0.03 -0.24 0.18 0.04 -0.24 0.17 0.15 -0.30 13 1 0.16 -0.32 0.00 0.10 -0.32 -0.04 0.20 -0.17 0.00 14 6 -0.05 -0.09 0.05 0.07 0.06 -0.03 -0.07 0.06 0.05 15 1 -0.16 -0.32 0.00 0.10 0.32 -0.04 -0.20 -0.17 0.00 16 1 -0.19 0.03 0.24 0.18 -0.04 -0.24 -0.17 0.15 0.30 17 8 0.05 0.00 -0.05 -0.11 0.00 0.01 0.00 -0.15 0.00 18 1 0.05 0.00 -0.05 -0.20 0.00 0.07 0.00 0.14 0.00 19 8 -0.05 0.00 0.05 -0.11 0.00 0.01 0.00 -0.15 0.00 20 1 -0.05 0.00 0.05 -0.20 0.00 0.07 0.00 0.14 0.00 10 11 12 A A A Frequencies -- 517.3688 607.4955 705.9194 Red. masses -- 4.4788 3.3814 1.9218 Frc consts -- 0.7063 0.7352 0.5642 IR Inten -- 0.0000 0.0000 2.5732 Raman Activ -- 1.5834 1.5190 0.0000 Depolar (P) -- 0.7500 0.5330 0.7419 Depolar (U) -- 0.8571 0.6954 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.16 0.00 0.17 0.04 0.00 0.06 2 1 0.00 -0.01 0.00 0.22 0.00 0.13 -0.01 0.00 0.10 3 6 -0.01 0.17 -0.16 0.06 0.13 0.00 0.05 0.07 -0.08 4 1 0.12 0.26 0.02 -0.02 0.09 -0.25 0.02 0.01 0.24 5 1 -0.14 0.15 -0.22 0.13 -0.07 0.02 -0.20 0.25 -0.19 6 6 -0.01 -0.17 -0.16 -0.06 0.13 0.00 0.05 -0.07 -0.08 7 1 -0.14 -0.15 -0.22 -0.13 -0.07 -0.02 -0.20 -0.25 -0.19 8 6 0.00 -0.16 0.00 -0.16 0.00 -0.17 0.04 0.00 0.06 9 1 0.12 -0.26 0.02 0.02 0.09 0.25 0.02 -0.01 0.24 10 1 0.00 0.01 0.00 -0.22 0.00 -0.13 -0.01 0.00 0.10 11 6 0.01 -0.17 0.16 -0.06 -0.13 0.00 0.05 0.07 -0.08 12 1 -0.12 -0.26 -0.02 0.02 -0.09 0.25 0.02 0.01 0.24 13 1 0.14 -0.15 0.22 -0.13 0.07 -0.02 -0.20 0.25 -0.19 14 6 0.01 0.17 0.16 0.06 -0.13 0.00 0.05 -0.07 -0.08 15 1 0.14 0.15 0.22 0.13 0.07 0.02 -0.20 -0.25 -0.19 16 1 -0.12 0.26 -0.02 -0.02 -0.09 -0.25 0.02 -0.01 0.24 17 8 0.00 -0.14 0.00 -0.07 0.00 0.02 -0.07 0.00 0.05 18 1 0.00 -0.02 0.00 -0.33 0.00 0.18 -0.20 0.00 0.13 19 8 0.00 0.14 0.00 0.07 0.00 -0.02 -0.07 0.00 0.05 20 1 0.00 0.02 0.00 0.33 0.00 -0.18 -0.20 0.00 0.13 13 14 15 A A A Frequencies -- 769.2090 772.3541 831.3021 Red. masses -- 4.2720 1.5236 2.4047 Frc consts -- 1.4893 0.5355 0.9791 IR Inten -- 0.0000 0.0000 25.0019 Raman Activ -- 19.9348 2.7400 0.0000 Depolar (P) -- 0.0616 0.7500 0.7338 Depolar (U) -- 0.1161 0.8571 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 -0.13 0.00 -0.07 0.00 0.14 0.00 0.12 2 1 -0.30 0.00 -0.04 0.00 0.01 0.00 0.19 0.00 0.08 3 6 -0.03 0.17 -0.11 0.09 -0.02 -0.03 -0.06 -0.09 -0.02 4 1 0.00 0.21 -0.19 -0.06 -0.16 0.31 -0.24 -0.22 0.00 5 1 0.08 0.15 -0.06 -0.14 0.28 -0.13 -0.22 -0.08 -0.10 6 6 0.03 0.17 0.11 0.09 0.02 -0.03 -0.06 0.09 -0.02 7 1 -0.08 0.16 0.06 -0.14 -0.28 -0.13 -0.22 0.08 -0.10 8 6 0.17 0.00 0.13 0.00 0.07 0.00 0.14 0.00 0.12 9 1 0.00 0.21 0.19 -0.06 0.16 0.31 -0.24 0.22 0.00 10 1 0.30 0.00 0.04 0.00 -0.01 0.00 0.19 0.00 0.08 11 6 0.03 -0.17 0.11 -0.09 0.02 0.03 -0.06 -0.09 -0.02 12 1 0.00 -0.21 0.19 0.06 0.16 -0.31 -0.24 -0.22 0.00 13 1 -0.08 -0.15 0.06 0.14 -0.28 0.13 -0.22 -0.08 -0.10 14 6 -0.03 -0.17 -0.11 -0.09 -0.02 0.03 -0.06 0.09 -0.02 15 1 0.08 -0.16 -0.06 0.14 0.28 0.13 -0.22 0.08 -0.10 16 1 0.00 -0.21 -0.19 0.06 -0.16 -0.31 -0.24 0.22 0.00 17 8 -0.07 0.00 0.08 0.00 -0.01 0.00 0.04 0.00 -0.05 18 1 0.17 0.00 -0.07 0.00 0.06 0.00 -0.21 0.00 0.10 19 8 0.07 0.00 -0.08 0.00 0.01 0.00 0.04 0.00 -0.05 20 1 -0.17 0.00 0.07 0.00 -0.06 0.00 -0.21 0.00 0.10 16 17 18 A A A Frequencies -- 861.7712 945.3652 972.7333 Red. masses -- 2.5139 2.5108 1.6663 Frc consts -- 1.1000 1.3221 0.9289 IR Inten -- 8.2426 0.0000 5.4742 Raman Activ -- 0.0000 9.8506 0.0000 Depolar (P) -- 0.0567 0.7213 0.7498 Depolar (U) -- 0.1072 0.8381 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.08 0.00 0.09 0.00 -0.02 0.00 2 1 0.00 0.47 0.00 0.01 0.00 0.02 0.00 0.04 0.00 3 6 0.05 -0.08 0.13 -0.10 0.04 0.02 0.12 0.00 -0.02 4 1 0.21 0.04 0.17 -0.01 0.13 -0.26 -0.02 -0.13 0.24 5 1 -0.01 -0.15 0.09 -0.13 -0.33 -0.03 0.14 0.38 0.02 6 6 -0.05 -0.08 -0.13 0.10 0.04 -0.02 -0.12 0.00 0.02 7 1 0.01 -0.15 -0.09 0.13 -0.33 0.03 -0.14 0.38 -0.02 8 6 0.00 0.13 0.00 0.08 0.00 -0.09 0.00 -0.02 0.00 9 1 -0.21 0.04 -0.17 0.01 0.13 0.26 0.02 -0.13 -0.24 10 1 0.00 0.47 0.00 -0.01 0.00 -0.02 0.00 0.04 0.00 11 6 0.05 -0.08 0.13 0.10 -0.04 -0.02 0.12 0.00 -0.02 12 1 0.21 0.04 0.17 0.01 -0.13 0.26 -0.02 -0.13 0.24 13 1 -0.01 -0.15 0.09 0.13 0.33 0.03 0.14 0.38 0.02 14 6 -0.05 -0.08 -0.13 -0.10 -0.04 0.02 -0.12 0.00 0.02 15 1 0.01 -0.15 -0.09 -0.13 0.33 -0.03 -0.14 0.38 -0.02 16 1 -0.21 0.04 -0.17 -0.01 -0.13 -0.26 0.02 -0.13 -0.24 17 8 0.00 0.00 0.00 0.10 0.00 -0.11 0.00 -0.02 0.00 18 1 0.00 0.03 0.00 0.07 0.00 -0.10 0.00 0.02 0.00 19 8 0.00 0.00 0.00 -0.10 0.00 0.11 0.00 -0.02 0.00 20 1 0.00 0.03 0.00 -0.07 0.00 0.10 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 1002.9154 1031.8204 1035.0685 Red. masses -- 3.1134 1.4827 1.9837 Frc consts -- 1.8451 0.9301 1.2522 IR Inten -- 83.1605 0.0000 0.0000 Raman Activ -- 0.0000 6.4653 11.1521 Depolar (P) -- 0.7500 0.7500 0.6838 Depolar (U) -- 0.8571 0.8571 0.8122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.16 0.00 -0.11 0.00 0.07 0.00 0.00 2 1 -0.02 0.00 0.16 0.00 -0.44 0.00 -0.03 0.00 0.07 3 6 -0.06 0.14 -0.01 0.02 0.06 -0.01 -0.07 -0.04 -0.12 4 1 0.15 0.31 -0.15 0.07 0.10 -0.05 -0.32 -0.22 -0.14 5 1 0.02 -0.15 0.01 0.29 0.15 0.14 -0.13 0.00 -0.14 6 6 -0.06 -0.14 -0.01 0.02 -0.06 -0.01 0.07 -0.04 0.12 7 1 0.02 0.15 0.01 0.29 -0.15 0.14 0.13 0.00 0.14 8 6 -0.01 0.00 0.16 0.00 0.11 0.00 -0.07 0.00 0.00 9 1 0.15 -0.31 -0.15 0.07 -0.10 -0.05 0.32 -0.22 0.14 10 1 -0.02 0.00 0.16 0.00 0.44 0.00 0.03 0.00 -0.07 11 6 -0.06 0.14 -0.01 -0.02 -0.06 0.01 0.07 0.04 0.12 12 1 0.15 0.31 -0.15 -0.07 -0.10 0.05 0.32 0.22 0.14 13 1 0.02 -0.15 0.01 -0.29 -0.15 -0.14 0.13 0.00 0.14 14 6 -0.06 -0.14 -0.01 -0.02 0.06 0.01 -0.07 0.04 -0.12 15 1 0.02 0.15 0.01 -0.29 0.15 -0.14 -0.13 0.00 -0.14 16 1 0.15 -0.31 -0.15 -0.07 0.10 0.05 -0.32 0.22 -0.14 17 8 0.09 0.00 -0.10 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 -0.22 0.00 0.08 0.00 -0.03 0.00 -0.16 0.00 0.10 19 8 0.09 0.00 -0.10 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.22 0.00 0.08 0.00 0.03 0.00 0.16 0.00 -0.10 22 23 24 A A A Frequencies -- 1038.7123 1123.0885 1137.4767 Red. masses -- 2.2739 1.7823 1.9209 Frc consts -- 1.4455 1.3245 1.4643 IR Inten -- 50.9674 0.0000 18.1442 Raman Activ -- 0.0000 2.0489 0.0000 Depolar (P) -- 0.7498 0.6000 0.5165 Depolar (U) -- 0.8570 0.7500 0.6812 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.06 -0.07 0.00 0.09 0.00 0.13 0.00 2 1 0.11 0.00 -0.02 -0.29 0.00 0.25 0.00 0.37 0.00 3 6 -0.05 0.06 -0.02 0.04 0.00 -0.06 -0.02 -0.05 -0.10 4 1 -0.15 0.00 -0.28 0.10 0.03 0.20 -0.22 -0.21 -0.02 5 1 0.27 0.06 0.15 -0.01 0.18 -0.07 -0.20 0.02 -0.18 6 6 -0.05 -0.06 -0.02 -0.04 0.00 0.06 0.02 -0.05 0.10 7 1 0.27 -0.06 0.15 0.01 0.18 0.07 0.20 0.02 0.18 8 6 0.17 0.00 -0.06 0.07 0.00 -0.09 0.00 0.13 0.00 9 1 -0.15 0.00 -0.28 -0.10 0.03 -0.20 0.22 -0.21 0.02 10 1 0.11 0.00 -0.02 0.29 0.00 -0.25 0.00 0.37 0.00 11 6 -0.05 0.06 -0.02 -0.04 0.00 0.06 -0.02 -0.05 -0.10 12 1 -0.15 0.00 -0.28 -0.10 -0.03 -0.20 -0.22 -0.21 -0.02 13 1 0.27 0.06 0.15 0.01 -0.18 0.07 -0.20 0.02 -0.18 14 6 -0.05 -0.06 -0.02 0.04 0.00 -0.06 0.02 -0.05 0.10 15 1 0.27 -0.06 0.15 -0.01 -0.18 -0.07 0.20 0.02 0.18 16 1 -0.15 0.00 -0.28 0.10 -0.03 0.20 0.22 -0.21 0.02 17 8 -0.06 0.00 0.08 0.06 0.00 -0.07 0.00 -0.02 0.00 18 1 -0.12 0.00 0.12 -0.33 0.00 0.17 0.00 0.00 0.00 19 8 -0.06 0.00 0.08 -0.06 0.00 0.07 0.00 -0.02 0.00 20 1 -0.12 0.00 0.12 0.33 0.00 -0.17 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1149.2629 1188.2776 1196.2402 Red. masses -- 1.3183 1.1256 1.1651 Frc consts -- 1.0259 0.9364 0.9823 IR Inten -- 7.3694 0.0000 136.9127 Raman Activ -- 0.0000 15.9527 0.0000 Depolar (P) -- 0.7181 0.7500 0.7500 Depolar (U) -- 0.8359 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.05 0.00 -0.01 2 1 0.00 0.35 0.00 0.00 -0.21 0.00 0.32 0.00 -0.20 3 6 0.02 0.03 0.05 0.00 0.01 0.03 -0.01 0.03 0.01 4 1 -0.29 -0.18 -0.23 0.24 0.17 0.14 0.06 0.09 0.00 5 1 0.07 -0.04 0.07 -0.25 -0.21 -0.12 -0.20 -0.18 -0.10 6 6 -0.02 0.03 -0.05 0.00 -0.01 0.03 -0.01 -0.03 0.01 7 1 -0.07 -0.04 -0.07 -0.25 0.21 -0.12 -0.20 0.18 -0.10 8 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.05 0.00 -0.01 9 1 0.29 -0.18 0.23 0.24 -0.17 0.14 0.06 -0.09 0.00 10 1 0.00 0.35 0.00 0.00 0.21 0.00 0.32 0.00 -0.20 11 6 0.02 0.03 0.05 0.00 -0.01 -0.03 -0.01 0.03 0.01 12 1 -0.29 -0.18 -0.23 -0.24 -0.17 -0.14 0.06 0.09 0.00 13 1 0.07 -0.04 0.07 0.25 0.21 0.12 -0.20 -0.18 -0.10 14 6 -0.02 0.03 -0.05 0.00 0.01 -0.03 -0.01 -0.03 0.01 15 1 -0.07 -0.04 -0.07 0.25 -0.21 0.12 -0.20 0.18 -0.10 16 1 0.29 -0.18 0.23 -0.24 0.17 -0.14 0.06 -0.08 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 0.00 0.02 18 1 0.00 0.02 0.00 0.00 0.03 0.00 0.34 0.00 -0.21 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 20 1 0.00 0.02 0.00 0.00 -0.03 0.00 0.34 0.00 -0.21 28 29 30 A A A Frequencies -- 1269.3057 1307.9166 1320.5069 Red. masses -- 1.4938 1.3172 1.5048 Frc consts -- 1.4180 1.3276 1.5460 IR Inten -- 0.0000 0.0000 11.5977 Raman Activ -- 2.7086 21.7151 0.0000 Depolar (P) -- 0.7460 0.7432 0.7500 Depolar (U) -- 0.8545 0.8527 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.10 0.08 0.00 -0.03 -0.04 0.00 0.12 2 1 -0.25 0.00 0.11 0.11 0.00 -0.05 0.15 0.00 -0.01 3 6 -0.06 0.00 0.04 -0.04 0.00 -0.04 0.01 0.01 -0.04 4 1 0.02 0.06 -0.06 0.31 0.24 0.15 -0.14 -0.11 -0.01 5 1 0.17 -0.04 0.16 -0.18 -0.09 -0.13 0.22 0.16 0.09 6 6 0.06 0.00 -0.04 0.04 0.00 0.04 0.01 -0.01 -0.04 7 1 -0.17 -0.04 -0.16 0.18 -0.09 0.13 0.22 -0.16 0.09 8 6 -0.03 0.00 0.10 -0.08 0.00 0.03 -0.04 0.00 0.12 9 1 -0.02 0.06 0.06 -0.31 0.24 -0.15 -0.14 0.11 -0.01 10 1 0.25 0.00 -0.11 -0.11 0.00 0.05 0.15 0.00 -0.01 11 6 0.06 0.00 -0.04 0.04 0.00 0.04 0.01 0.01 -0.04 12 1 -0.02 -0.06 0.06 -0.31 -0.24 -0.15 -0.14 -0.11 -0.01 13 1 -0.17 0.04 -0.16 0.18 0.09 0.13 0.22 0.16 0.09 14 6 -0.06 0.00 0.04 -0.04 0.00 -0.04 0.01 -0.01 -0.04 15 1 0.17 0.04 0.16 -0.18 0.09 -0.13 0.22 -0.16 0.09 16 1 0.02 -0.06 -0.06 0.31 -0.24 0.15 -0.14 0.11 -0.01 17 8 0.03 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 -0.02 18 1 -0.43 0.00 0.29 -0.05 0.00 0.05 0.39 0.00 -0.27 19 8 -0.03 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 20 1 0.43 0.00 -0.29 0.05 0.00 -0.05 0.39 0.00 -0.27 31 32 33 A A A Frequencies -- 1355.0886 1361.7997 1371.4550 Red. masses -- 1.7186 1.4385 1.4327 Frc consts -- 1.8593 1.5718 1.5877 IR Inten -- 0.0000 2.5618 0.0000 Raman Activ -- 6.0619 0.0000 0.4165 Depolar (P) -- 0.7500 0.7228 0.7500 Depolar (U) -- 0.8571 0.8391 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.00 0.00 2 1 0.00 0.67 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 3 6 0.00 0.07 -0.01 -0.07 -0.04 0.00 -0.06 -0.07 -0.04 4 1 -0.01 0.06 -0.07 -0.09 -0.05 -0.08 0.30 0.17 0.19 5 1 0.00 -0.06 -0.02 0.35 0.16 0.25 0.16 0.17 0.10 6 6 0.00 -0.07 -0.01 0.07 -0.04 0.00 -0.06 0.07 -0.04 7 1 0.00 0.06 -0.02 -0.35 0.16 -0.25 0.16 -0.17 0.10 8 6 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.00 0.00 9 1 -0.01 -0.06 -0.07 0.09 -0.05 0.08 0.30 -0.17 0.19 10 1 0.00 -0.67 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 11 6 0.00 -0.07 0.01 -0.07 -0.04 0.00 0.06 0.07 0.04 12 1 0.01 -0.06 0.07 -0.09 -0.05 -0.08 -0.30 -0.17 -0.19 13 1 0.00 0.06 0.02 0.35 0.16 0.25 -0.16 -0.17 -0.10 14 6 0.00 0.07 0.01 0.07 -0.04 0.00 0.06 -0.07 0.04 15 1 0.00 -0.06 0.02 -0.35 0.16 -0.25 -0.16 0.17 -0.10 16 1 0.01 0.06 0.07 0.09 -0.05 0.08 -0.30 0.17 -0.19 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1399.5504 1403.7894 1408.0720 Red. masses -- 1.3666 1.5624 1.4015 Frc consts -- 1.5772 1.8140 1.6372 IR Inten -- 3.5134 0.0000 4.5018 Raman Activ -- 0.0000 6.9892 0.0000 Depolar (P) -- 0.7415 0.7348 0.7305 Depolar (U) -- 0.8516 0.8471 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 0.00 0.08 0.00 -0.09 0.00 2 1 -0.26 0.00 0.16 0.09 0.00 0.04 0.00 0.55 0.00 3 6 0.05 0.06 0.03 -0.08 -0.03 -0.04 -0.06 -0.01 -0.04 4 1 -0.30 -0.18 -0.18 0.09 0.09 0.03 0.18 0.16 0.04 5 1 -0.13 -0.13 -0.08 0.33 0.20 0.20 0.10 0.13 0.04 6 6 0.05 -0.06 0.03 0.08 -0.03 0.04 0.06 -0.01 0.04 7 1 -0.13 0.13 -0.08 -0.33 0.20 -0.20 -0.10 0.13 -0.04 8 6 -0.01 0.00 -0.01 -0.03 0.00 -0.08 0.00 -0.09 0.00 9 1 -0.30 0.18 -0.18 -0.09 0.09 -0.03 -0.18 0.16 -0.04 10 1 -0.26 0.00 0.16 -0.09 0.00 -0.04 0.00 0.55 0.00 11 6 0.05 0.06 0.03 0.08 0.03 0.04 -0.06 -0.01 -0.04 12 1 -0.30 -0.18 -0.18 -0.09 -0.09 -0.03 0.18 0.16 0.04 13 1 -0.13 -0.13 -0.08 -0.33 -0.20 -0.20 0.10 0.13 0.04 14 6 0.05 -0.06 0.03 -0.08 0.03 -0.04 0.06 -0.01 0.04 15 1 -0.13 0.13 -0.08 0.33 -0.20 0.20 -0.10 0.13 -0.04 16 1 -0.30 0.18 -0.18 0.09 -0.09 0.03 -0.18 0.16 -0.04 17 8 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 18 1 0.07 0.00 -0.06 0.21 0.00 -0.15 0.00 -0.01 0.00 19 8 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.01 0.00 20 1 0.07 0.00 -0.06 -0.21 0.00 0.15 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1445.1242 1446.2941 1507.7245 Red. masses -- 1.2709 1.1930 1.0780 Frc consts -- 1.5638 1.4703 1.4439 IR Inten -- 96.4442 0.0000 0.0000 Raman Activ -- 0.0000 15.4142 32.7275 Depolar (P) -- 0.7331 0.7310 0.7500 Depolar (U) -- 0.8460 0.8446 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.07 0.00 -0.01 0.00 -0.01 0.00 2 1 0.42 0.00 -0.38 -0.46 0.00 0.39 0.00 0.00 0.00 3 6 0.02 0.02 0.00 0.01 0.01 0.01 0.01 -0.02 0.03 4 1 -0.11 -0.07 -0.12 0.01 0.00 0.02 0.10 0.09 -0.32 5 1 -0.02 0.05 -0.02 -0.04 -0.08 -0.02 -0.19 0.29 -0.06 6 6 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.02 0.03 7 1 -0.02 -0.05 -0.02 0.04 -0.08 0.02 -0.19 -0.29 -0.06 8 6 -0.09 0.00 0.00 -0.07 0.00 0.01 0.00 0.01 0.00 9 1 -0.11 0.07 -0.12 -0.01 0.00 -0.02 0.10 -0.09 -0.32 10 1 0.42 0.00 -0.38 0.46 0.00 -0.39 0.00 0.00 0.00 11 6 0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 12 1 -0.11 -0.07 -0.12 -0.01 0.00 -0.02 -0.10 -0.09 0.32 13 1 -0.02 0.05 -0.02 0.04 0.08 0.02 0.19 -0.29 0.06 14 6 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.03 15 1 -0.02 -0.05 -0.02 -0.04 0.08 -0.02 0.19 0.29 0.06 16 1 -0.11 0.07 -0.12 0.01 0.00 0.02 -0.10 0.09 0.32 17 8 0.04 0.00 0.02 -0.04 0.00 -0.02 0.00 0.00 0.00 18 1 -0.25 0.00 0.18 0.26 0.00 -0.19 0.00 0.02 0.00 19 8 0.04 0.00 0.02 0.04 0.00 0.02 0.00 0.00 0.00 20 1 -0.25 0.00 0.18 -0.26 0.00 0.19 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1516.3435 1519.4558 1524.9266 Red. masses -- 1.1024 1.0816 1.0978 Frc consts -- 1.4934 1.4713 1.5041 IR Inten -- 8.4956 26.8500 0.0000 Raman Activ -- 0.0000 0.0000 10.0998 Depolar (P) -- 0.6170 0.7499 0.5420 Depolar (U) -- 0.7632 0.8571 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 2 1 0.00 -0.05 0.00 0.04 0.00 -0.05 0.04 0.00 -0.04 3 6 0.01 -0.03 0.03 0.00 0.03 -0.03 0.00 0.03 -0.03 4 1 0.10 0.07 -0.32 -0.11 -0.09 0.31 -0.11 -0.08 0.32 5 1 -0.18 0.30 -0.06 0.17 -0.30 0.05 0.17 -0.31 0.05 6 6 -0.01 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.03 0.03 7 1 0.18 0.30 0.06 0.17 0.30 0.05 -0.17 -0.31 -0.05 8 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 9 1 -0.10 0.07 0.32 -0.11 0.09 0.31 0.11 -0.08 -0.32 10 1 0.00 -0.05 0.00 0.04 0.00 -0.05 -0.04 0.00 0.04 11 6 0.01 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.03 0.03 12 1 0.10 0.07 -0.32 -0.11 -0.09 0.31 0.11 0.08 -0.32 13 1 -0.18 0.30 -0.06 0.17 -0.30 0.05 -0.17 0.31 -0.05 14 6 -0.01 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.03 -0.03 15 1 0.18 0.30 0.06 0.17 0.30 0.05 0.17 0.31 0.05 16 1 -0.10 0.07 0.32 -0.11 0.09 0.31 -0.11 0.08 0.32 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 -0.07 0.00 0.06 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 -0.07 0.00 0.06 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 3018.4517 3024.0381 3024.7859 Red. masses -- 1.0722 1.0726 1.0675 Frc consts -- 5.7556 5.7789 5.7546 IR Inten -- 11.6857 0.0000 0.0000 Raman Activ -- 0.0001 222.0769 22.6898 Depolar (P) -- 0.2109 0.2139 0.7492 Depolar (U) -- 0.3483 0.3524 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.07 0.00 0.09 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.03 4 1 0.06 -0.07 -0.02 -0.06 0.07 0.01 0.10 -0.13 -0.02 5 1 -0.23 -0.03 0.43 0.23 0.03 -0.42 -0.23 -0.02 0.42 6 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 7 1 0.23 -0.03 -0.43 -0.23 0.03 0.43 -0.22 0.02 0.41 8 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.06 -0.07 0.02 0.06 0.08 -0.01 0.10 0.13 -0.02 10 1 0.00 0.01 0.00 -0.07 0.00 -0.09 0.00 0.00 0.00 11 6 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 12 1 0.06 -0.07 -0.02 0.06 -0.07 -0.01 -0.10 0.13 0.02 13 1 -0.23 -0.03 0.43 -0.23 -0.03 0.42 0.23 0.02 -0.42 14 6 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 15 1 0.23 -0.03 -0.43 0.23 -0.03 -0.43 0.22 -0.02 -0.41 16 1 -0.06 -0.07 0.02 -0.06 -0.08 0.01 -0.10 -0.13 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 46 47 48 A A A Frequencies -- 3031.6179 3077.8584 3078.4189 Red. masses -- 1.0664 1.0881 1.0875 Frc consts -- 5.7743 6.0735 6.0719 IR Inten -- 94.2917 0.0000 104.5987 Raman Activ -- 0.0000 213.0234 0.0000 Depolar (P) -- 0.7405 0.3575 0.3668 Depolar (U) -- 0.8509 0.5267 0.5368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.00 -0.05 -0.03 0.00 -0.05 2 1 -0.08 0.00 -0.11 0.40 0.00 0.54 0.41 0.00 0.55 3 6 0.01 0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.01 4 1 0.11 -0.15 -0.02 -0.06 0.09 0.01 -0.01 0.01 0.00 5 1 -0.22 -0.02 0.40 -0.05 -0.01 0.09 -0.05 -0.01 0.10 6 6 0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 7 1 -0.22 0.02 0.40 0.05 -0.01 -0.09 -0.05 0.01 0.10 8 6 0.01 0.00 0.01 0.03 0.00 0.05 -0.03 0.00 -0.05 9 1 0.11 0.15 -0.02 0.06 0.09 -0.01 -0.01 -0.01 0.00 10 1 -0.08 0.00 -0.11 -0.40 0.00 -0.54 0.41 0.00 0.55 11 6 0.01 0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 12 1 0.11 -0.15 -0.02 0.06 -0.09 -0.01 -0.01 0.01 0.00 13 1 -0.22 -0.02 0.40 0.05 0.01 -0.09 -0.05 -0.01 0.10 14 6 0.01 -0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 15 1 -0.22 0.02 0.39 -0.05 0.01 0.09 -0.05 0.01 0.10 16 1 0.11 0.15 -0.02 -0.06 -0.09 0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 19 8 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 0.01 0.00 0.01 -0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 3092.5629 3093.8453 3094.2966 Red. masses -- 1.0962 1.0908 1.0973 Frc consts -- 6.1768 6.1516 6.1903 IR Inten -- 0.0002 67.2156 61.8273 Raman Activ -- 140.3443 0.0006 0.0005 Depolar (P) -- 0.7500 0.1535 0.7277 Depolar (U) -- 0.8571 0.2661 0.8424 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.06 3 6 0.03 -0.03 -0.01 0.03 -0.03 -0.01 -0.03 0.03 0.02 4 1 -0.28 0.38 0.03 -0.29 0.39 0.03 0.27 -0.37 -0.03 5 1 -0.07 -0.01 0.14 -0.04 -0.01 0.08 0.08 0.02 -0.16 6 6 0.03 0.03 -0.01 -0.03 -0.03 0.01 -0.03 -0.03 0.02 7 1 -0.07 0.01 0.14 0.04 -0.01 -0.08 0.08 -0.02 -0.16 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.28 -0.38 0.03 0.29 0.39 -0.03 0.27 0.37 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.06 11 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 -0.03 0.03 0.02 12 1 0.28 -0.38 -0.03 -0.29 0.40 0.03 0.27 -0.37 -0.03 13 1 0.07 0.01 -0.14 -0.04 -0.01 0.08 0.08 0.02 -0.16 14 6 -0.03 -0.03 0.01 -0.03 -0.03 0.01 -0.03 -0.03 0.02 15 1 0.07 -0.01 -0.14 0.04 -0.01 -0.08 0.08 -0.02 -0.16 16 1 0.28 0.38 -0.03 0.29 0.39 -0.03 0.27 0.37 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 52 53 54 A A A Frequencies -- 3096.0422 3749.6010 3749.7995 Red. masses -- 1.0907 1.0654 1.0655 Frc consts -- 6.1599 8.8257 8.8270 IR Inten -- 0.0001 0.0000 8.7421 Raman Activ -- 299.0084 70.6700 0.0001 Depolar (P) -- 0.1608 0.2022 0.2058 Depolar (U) -- 0.2771 0.3364 0.3414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.11 0.00 -0.14 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.28 0.38 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 0.38 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.00 0.14 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.28 -0.38 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.28 -0.38 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.04 0.02 0.00 0.04 18 1 0.00 0.00 0.00 0.36 0.00 0.61 -0.36 0.00 -0.60 19 8 0.00 0.00 0.00 0.02 0.00 0.04 0.02 0.00 0.04 20 1 0.00 0.00 0.00 -0.36 0.00 -0.60 -0.36 0.00 -0.61 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 116.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 548.754791077.414221264.64662 X 0.99986 0.00000 0.01647 Y 0.00000 1.00000 0.00000 Z -0.01647 0.00000 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15784 0.08039 0.06849 Rotational constants (GHZ): 3.28879 1.67507 1.42707 Zero-point vibrational energy 471349.1 (Joules/Mol) 112.65515 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.03 269.80 294.90 317.28 395.83 (Kelvin) 541.83 562.12 572.62 646.20 744.38 874.05 1015.66 1106.72 1111.24 1196.06 1239.90 1360.17 1399.54 1442.97 1484.56 1489.23 1494.47 1615.87 1636.57 1653.53 1709.66 1721.12 1826.25 1881.80 1899.91 1949.67 1959.32 1973.22 2013.64 2019.74 2025.90 2079.21 2080.89 2169.28 2181.68 2186.16 2194.03 4342.87 4350.91 4351.99 4361.82 4428.35 4429.15 4449.50 4451.35 4452.00 4454.51 5394.83 5395.12 Zero-point correction= 0.179527 (Hartree/Particle) Thermal correction to Energy= 0.187604 Thermal correction to Enthalpy= 0.188548 Thermal correction to Gibbs Free Energy= 0.147596 Sum of electronic and zero-point Energies= -386.116121 Sum of electronic and thermal Energies= -386.108044 Sum of electronic and thermal Enthalpies= -386.107100 Sum of electronic and thermal Free Energies= -386.148053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.723 31.555 86.192 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.163 Rotational 0.889 2.981 28.105 Vibrational 115.946 25.593 17.925 Vibration 1 0.611 1.927 3.009 Vibration 2 0.632 1.857 2.252 Vibration 3 0.640 1.833 2.088 Vibration 4 0.647 1.810 1.955 Vibration 5 0.677 1.719 1.564 Vibration 6 0.747 1.520 1.053 Vibration 7 0.758 1.490 0.997 Vibration 8 0.764 1.474 0.970 Vibration 9 0.808 1.363 0.798 Vibration 10 0.872 1.212 0.616 Vibration 11 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.129099D-67 -67.889078 -156.320379 Total V=0 0.487104D+15 14.687622 33.819499 Vib (Bot) 0.848396D-81 -81.071401 -186.673801 Vib (Bot) 1 0.162190D+01 0.210024 0.483597 Vib (Bot) 2 0.106824D+01 0.028667 0.066008 Vib (Bot) 3 0.970951D+00 -0.012803 -0.029479 Vib (Bot) 4 0.896773D+00 -0.047317 -0.108952 Vib (Bot) 5 0.700626D+00 -0.154514 -0.355781 Vib (Bot) 6 0.481251D+00 -0.317628 -0.731366 Vib (Bot) 7 0.459288D+00 -0.337915 -0.778077 Vib (Bot) 8 0.448493D+00 -0.348244 -0.801862 Vib (Bot) 9 0.382089D+00 -0.417835 -0.962102 Vib (Bot) 10 0.312742D+00 -0.504814 -1.162377 Vib (Bot) 11 0.243899D+00 -0.612790 -1.411001 Vib (V=0) 0.320109D+02 1.505298 3.466077 Vib (V=0) 1 0.219722D+01 0.341873 0.787193 Vib (V=0) 2 0.167946D+01 0.225170 0.518473 Vib (V=0) 3 0.159213D+01 0.201978 0.465072 Vib (V=0) 4 0.152674D+01 0.183766 0.423137 Vib (V=0) 5 0.136074D+01 0.133776 0.308030 Vib (V=0) 6 0.119398D+01 0.076996 0.177289 Vib (V=0) 7 0.117893D+01 0.071488 0.164607 Vib (V=0) 8 0.117167D+01 0.068807 0.158434 Vib (V=0) 9 0.112928D+01 0.052801 0.121579 Vib (V=0) 10 0.108975D+01 0.037328 0.085950 Vib (V=0) 11 0.105632D+01 0.023794 0.054787 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491600D+08 7.691612 17.710592 Rotational 0.309536D+06 5.490711 12.642830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029025 0.000056478 0.000013532 2 1 -0.000003257 0.000006524 -0.000011098 3 6 -0.000001214 -0.000008539 -0.000018191 4 1 -0.000009038 0.000009237 0.000001176 5 1 -0.000004720 0.000010743 0.000009595 6 6 -0.000007881 0.000003960 0.000018249 7 1 0.000005925 -0.000010139 -0.000009424 8 6 0.000029319 -0.000056462 -0.000013746 9 1 0.000002233 -0.000012762 -0.000001251 10 1 0.000003612 -0.000006251 0.000011107 11 6 0.000000921 0.000008546 0.000018072 12 1 0.000009248 -0.000009276 -0.000001206 13 1 0.000004784 -0.000010714 -0.000009390 14 6 0.000007416 -0.000004261 -0.000018006 15 1 -0.000005812 0.000010146 0.000009220 16 1 -0.000002090 0.000012906 0.000001203 17 8 0.000009742 -0.000019566 -0.000022107 18 1 0.000001569 -0.000002600 -0.000018343 19 8 -0.000011249 0.000018904 0.000022196 20 1 -0.000000484 0.000003124 0.000018412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056478 RMS 0.000015622 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000029( 1) 0.000056( 21) 0.000014( 41) 2 H -0.000003( 2) 0.000007( 22) -0.000011( 42) 3 C -0.000001( 3) -0.000009( 23) -0.000018( 43) 4 H -0.000009( 4) 0.000009( 24) 0.000001( 44) 5 H -0.000005( 5) 0.000011( 25) 0.000010( 45) 6 C -0.000008( 6) 0.000004( 26) 0.000018( 46) 7 H 0.000006( 7) -0.000010( 27) -0.000009( 47) 8 C 0.000029( 8) -0.000056( 28) -0.000014( 48) 9 H 0.000002( 9) -0.000013( 29) -0.000001( 49) 10 H 0.000004( 10) -0.000006( 30) 0.000011( 50) 11 C 0.000001( 11) 0.000009( 31) 0.000018( 51) 12 H 0.000009( 12) -0.000009( 32) -0.000001( 52) 13 H 0.000005( 13) -0.000011( 33) -0.000009( 53) 14 C 0.000007( 14) -0.000004( 34) -0.000018( 54) 15 H -0.000006( 15) 0.000010( 35) 0.000009( 55) 16 H -0.000002( 16) 0.000013( 36) 0.000001( 56) 17 O 0.000010( 17) -0.000020( 37) -0.000022( 57) 18 H 0.000002( 18) -0.000003( 38) -0.000018( 58) 19 O -0.000011( 19) 0.000019( 39) 0.000022( 59) 20 H 0.000000( 20) 0.000003( 40) 0.000018( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.000056478 RMS 0.000015622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00214 0.00254 0.00310 0.00387 0.00655 Eigenvalues --- 0.01162 0.01205 0.01717 0.03564 0.03737 Eigenvalues --- 0.03939 0.04294 0.04658 0.04938 0.04981 Eigenvalues --- 0.05035 0.05245 0.05645 0.06095 0.06587 Eigenvalues --- 0.06620 0.06707 0.08036 0.08878 0.10436 Eigenvalues --- 0.11343 0.14127 0.14996 0.15247 0.17748 Eigenvalues --- 0.17883 0.19049 0.21348 0.23802 0.24300 Eigenvalues --- 0.34995 0.36126 0.49990 0.51380 0.58249 Eigenvalues --- 0.60144 0.64275 0.69018 0.70147 0.76785 Eigenvalues --- 0.76806 0.82753 0.83694 0.84504 0.85962 Eigenvalues --- 0.87721 0.91821 1.00089 1.04331 Angle between quadratic step and forces= 74.97 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000005 0.000000 -0.000002 0.000004 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65695 -0.00003 0.00000 -0.00002 -0.00001 -0.65696 Y1 1.28204 0.00006 0.00000 0.00001 0.00001 1.28205 Z1 2.44219 0.00001 0.00000 0.00008 0.00008 2.44227 X2 -0.63218 0.00000 0.00000 0.00006 0.00007 -0.63211 Y2 1.23515 0.00001 0.00000 -0.00014 -0.00014 1.23501 Z2 4.51186 -0.00001 0.00000 0.00005 0.00006 4.51192 X3 2.07666 0.00000 0.00000 -0.00003 -0.00003 2.07663 Y3 1.20306 -0.00001 0.00000 0.00001 0.00000 1.20306 Z3 1.44941 -0.00002 0.00000 -0.00001 -0.00002 1.44940 X4 3.08095 -0.00001 0.00000 -0.00024 -0.00024 3.08071 Y4 2.89750 0.00001 0.00000 0.00017 0.00015 2.89765 Z4 2.08740 0.00000 0.00000 -0.00005 -0.00006 2.08734 X5 3.05706 0.00000 0.00000 0.00009 0.00008 3.05715 Y5 -0.41686 0.00001 0.00000 0.00020 0.00018 -0.41667 Z5 2.30826 0.00001 0.00000 0.00019 0.00018 2.30844 X6 2.18763 -0.00001 0.00000 0.00001 0.00000 2.18763 Y6 0.98485 0.00000 0.00000 -0.00006 -0.00007 0.98478 Z6 -1.45087 0.00002 0.00000 0.00002 0.00001 -1.45086 X7 1.44310 0.00001 0.00000 0.00023 0.00022 1.44331 Y7 2.72577 -0.00001 0.00000 -0.00006 -0.00007 2.72570 Z7 -2.30982 -0.00001 0.00000 -0.00015 -0.00016 -2.30998 X8 0.65695 0.00003 0.00000 -0.00001 -0.00003 0.65692 Y8 -1.28204 -0.00006 0.00000 -0.00003 -0.00003 -1.28207 Z8 -2.44219 -0.00001 0.00000 -0.00008 -0.00008 -2.44227 X9 4.14942 0.00000 0.00000 0.00001 -0.00001 4.14941 Y9 0.81222 -0.00001 0.00000 -0.00033 -0.00035 0.81188 Z9 -2.08986 0.00000 0.00000 0.00005 0.00003 -2.08983 X10 0.63218 0.00000 0.00000 -0.00008 -0.00011 0.63207 Y10 -1.23515 -0.00001 0.00000 0.00013 0.00012 -1.23503 Z10 -4.51186 0.00001 0.00000 -0.00005 -0.00006 -4.51191 X11 -2.07665 0.00000 0.00000 0.00000 -0.00002 -2.07667 Y11 -1.20308 0.00001 0.00000 0.00000 0.00000 -1.20308 Z11 -1.44941 0.00002 0.00000 0.00001 0.00002 -1.44940 X12 -3.08093 0.00001 0.00000 0.00021 0.00018 -3.08074 Y12 -2.89753 -0.00001 0.00000 -0.00014 -0.00014 -2.89767 Z12 -2.08738 0.00000 0.00000 0.00003 0.00004 -2.08734 X13 -3.05707 0.00000 0.00000 -0.00009 -0.00011 -3.05718 Y13 0.41681 -0.00001 0.00000 -0.00016 -0.00016 0.41666 Z13 -2.30829 -0.00001 0.00000 -0.00016 -0.00015 -2.30844 X14 -2.18764 0.00001 0.00000 -0.00002 -0.00002 -2.18766 Y14 -0.98483 0.00000 0.00000 0.00003 0.00003 -0.98480 Z14 1.45088 -0.00002 0.00000 -0.00002 -0.00001 1.45086 X15 -1.44313 -0.00001 0.00000 -0.00021 -0.00021 -1.44335 Y15 -2.72575 0.00001 0.00000 0.00003 0.00003 -2.72572 Z15 2.30986 0.00001 0.00000 0.00012 0.00012 2.30999 X16 -4.14943 0.00000 0.00000 -0.00001 -0.00001 -4.14944 Y16 -0.81219 0.00001 0.00000 0.00029 0.00030 -0.81189 Z16 2.08985 0.00000 0.00000 -0.00003 -0.00002 2.08983 X17 -1.86275 0.00001 0.00000 0.00006 0.00006 -1.86268 Y17 3.63181 -0.00002 0.00000 -0.00010 -0.00010 3.63171 Z17 1.86366 -0.00002 0.00000 0.00007 0.00008 1.86373 X18 -1.94640 0.00000 0.00000 0.00008 0.00008 -1.94632 Y18 3.79365 0.00000 0.00000 -0.00017 -0.00017 3.79348 Z18 0.04067 -0.00002 0.00000 0.00005 0.00006 0.04073 X19 1.86279 -0.00001 0.00000 -0.00011 -0.00014 1.86265 Y19 -3.63179 0.00002 0.00000 0.00007 0.00006 -3.63173 Z19 -1.86366 0.00002 0.00000 -0.00007 -0.00007 -1.86373 X20 1.94605 0.00000 0.00000 0.00026 0.00023 1.94629 Y20 -3.79384 0.00000 0.00000 0.00035 0.00033 -3.79350 Z20 -0.04068 0.00002 0.00000 -0.00005 -0.00005 -0.04073 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.381158D-08 Optimization completed. -- Stationary point found. 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