Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2828. 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 16-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; ------------ Cyclohexanol ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.20804 0.40955 1.15884 H -0.20066 0.39509 2.25441 C 1.24108 0.35793 0.64171 H 1.77125 1.2566 0.97814 H 1.74614 -0.50573 1.09793 C 1.30806 0.22776 -0.88924 H 0.91894 1.14574 -1.35664 C 0.49791 -0.9801 -1.38777 H 2.35317 0.14942 -1.21291 H 0.96726 -1.9039 -1.0178 H 0.52486 -1.03321 -2.48361 C -0.95531 -0.92217 -0.88916 H -1.50832 -1.81245 -1.21279 H -1.46729 -0.0666 -1.35654 C -1.02087 -0.79129 0.64178 H -0.62112 -1.70846 1.09801 H -2.05928 -0.68956 0.97826 O -0.84043 1.65421 0.83805 H -0.87846 1.72937 -0.12782 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 -0.208042 0.409547 1.158844 2 1 0 -0.200658 0.395088 2.254412 3 6 0 1.241082 0.357935 0.641708 4 1 0 1.771250 1.256599 0.978136 5 1 0 1.746140 -0.505733 1.097930 6 6 0 1.308062 0.227757 -0.889237 7 1 0 0.918941 1.145740 -1.356640 8 6 0 0.497908 -0.980103 -1.387774 9 1 0 2.353171 0.149415 -1.212907 10 1 0 0.967265 -1.903896 -1.017805 11 1 0 0.524856 -1.033214 -2.483605 12 6 0 -0.955310 -0.922175 -0.889162 13 1 0 -1.508319 -1.812454 -1.212790 14 1 0 -1.467287 -0.066600 -1.356539 15 6 0 -1.020871 -0.791291 0.641783 16 1 0 -0.621120 -1.708462 1.098009 17 1 0 -2.059279 -0.689560 0.978261 18 8 0 -0.840435 1.654211 0.838048 19 1 0 -0.878463 1.729367 -0.127820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095688 0.000000 3 C 1.539498 2.163517 0.000000 4 H 2.160497 2.501899 1.096293 0.000000 5 H 2.158767 2.436996 1.099611 1.766577 0.000000 6 C 2.554654 3.490955 1.537929 2.181775 2.163043 7 H 2.853022 3.854436 2.172052 2.487951 3.071895 8 C 2.985759 3.955333 2.541939 3.495964 2.821673 9 H 3.500383 4.313316 2.172514 2.522926 2.477433 10 H 3.386911 4.166146 2.818659 3.823467 2.652893 11 H 3.985742 5.001522 3.495120 4.333636 3.820624 12 C 2.554647 3.490951 2.967555 3.958281 3.379318 13 H 3.500380 4.313318 3.963453 4.997481 4.199816 14 H 2.852993 3.854409 3.392416 4.205911 4.067354 15 C 1.539499 2.163519 2.537154 3.478926 2.818859 16 H 2.158772 2.437002 2.818866 3.811744 2.655274 17 H 2.160492 2.501898 3.478922 4.296567 3.811736 18 O 1.432487 2.000199 2.459999 2.645490 3.379833 19 H 1.961350 2.813317 2.639219 2.909919 3.658781 6 7 8 9 10 6 C 0.000000 7 H 1.101169 0.000000 8 C 1.537470 2.167359 0.000000 9 H 1.096883 1.752237 2.179080 0.000000 10 H 2.162548 3.068782 1.100257 2.484932 0.000000 11 H 2.178410 2.484592 1.097449 2.521115 1.761358 12 C 2.538739 2.829775 1.537470 3.492730 2.162549 13 H 3.492728 3.829255 2.179077 4.331285 2.484934 14 H 2.829766 2.676538 2.167361 3.829254 3.068784 15 C 2.967560 3.392441 2.541937 3.963453 2.818653 16 H 3.379324 4.067377 2.821675 4.199815 2.652891 17 H 3.958283 4.205935 3.495961 4.997480 3.823461 18 O 3.103921 2.858427 3.699332 4.082884 4.401374 19 H 2.759616 2.254170 3.289850 3.757275 4.171257 11 12 13 14 15 11 H 0.000000 12 C 2.178410 0.000000 13 H 2.521108 1.096883 0.000000 14 H 2.484604 1.101167 1.752243 0.000000 15 C 3.495118 1.537928 2.172515 2.172039 0.000000 16 H 3.820626 2.163048 2.477444 3.071891 1.099611 17 H 4.333633 2.181771 2.522926 2.487936 1.096293 18 O 4.485494 3.103903 4.082864 2.858382 2.459992 19 H 3.892414 2.759750 3.757443 2.254321 2.639372 16 17 18 19 16 H 0.000000 17 H 1.766578 0.000000 18 O 3.379830 2.645469 0.000000 19 H 3.658900 2.910146 0.969533 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 1.175570 0.000000 0.414687 2 1 0 1.991070 0.000000 1.146460 3 6 0 0.324310 -1.268574 0.604761 4 1 0 0.946500 -2.148284 0.402654 5 1 0 0.012398 -1.327627 1.657552 6 6 0 -0.926318 -1.269368 -0.290312 7 1 0 -0.625522 -1.338280 -1.347358 8 6 0 -1.768512 0.000007 -0.082444 9 1 0 -1.527155 -2.165638 -0.093216 10 1 0 -2.170052 0.000015 0.941924 11 1 0 -2.633989 0.000007 -0.757236 12 6 0 -0.926304 1.269371 -0.290328 13 1 0 -1.527138 2.165647 -0.093254 14 1 0 -0.625485 1.338257 -1.347368 15 6 0 0.324314 1.268580 0.604755 16 1 0 0.012403 1.327647 1.657545 17 1 0 0.946512 2.148282 0.402635 18 8 0 1.850571 0.000004 -0.848798 19 1 0 1.177533 -0.000164 -1.546662 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5505534 2.5852539 1.9469655 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.221505479898 0.000000000000 0.783645039111 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 2.221505479898 0.000000000000 0.783645039111 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 2.221505479898 0.000000000000 0.783645039111 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.221505479898 0.000000000000 0.783645039111 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.762577102455 0.000000000000 2.166495930640 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 3.762577102455 0.000000000000 2.166495930640 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.612856567870 -2.397257201705 1.142832954290 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 0.612856567870 -2.397257201705 1.142832954290 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 0.612856567870 -2.397257201705 1.142832954290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.612856567870 -2.397257201705 1.142832954290 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.788625604685 -4.059668804169 0.760905394381 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 1.788625604685 -4.059668804169 0.760905394381 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.023428580344 -2.508850924410 3.132318402100 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 0.023428580344 -2.508850924410 3.132318402100 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.750487470362 -2.398758235226 -0.548610684789 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 -1.750487470362 -2.398758235226 -0.548610684789 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 -1.750487470362 -2.398758235226 -0.548610684789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.750487470362 -2.398758235226 -0.548610684789 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.182065290023 -2.528983045216 -2.546137893750 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 -1.182065290023 -2.528983045216 -2.546137893750 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -3.342003010973 0.000013841492 -0.155797380873 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 -3.342003010973 0.000013841492 -0.155797380873 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 -3.342003010973 0.000013841492 -0.155797380873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -3.342003010973 0.000013841492 -0.155797380873 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.885904421822 -4.092462835380 -0.176152809179 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 -2.885904421822 -4.092462835380 -0.176152809179 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.100804076770 0.000028683227 1.779979176180 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 -4.100804076770 0.000028683227 1.779979176180 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -4.977517041954 0.000013438934 -1.430968367046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -4.977517041954 0.000013438934 -1.430968367046 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 -1.750461425151 2.398762938008 -0.548641144649 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 C12 Shell 32 SP 3 bf 76 - 79 -1.750461425151 2.398762938008 -0.548641144649 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 C12 Shell 33 SP 1 bf 80 - 83 -1.750461425151 2.398762938008 -0.548641144649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 -1.750461425151 2.398762938008 -0.548641144649 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.885873208582 4.092480323541 -0.176224270353 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 -2.885873208582 4.092480323541 -0.176224270353 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -1.181995710733 2.528939859948 -2.546155884764 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -1.181995710733 2.528939859948 -2.546155884764 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 39 S 6 bf 94 - 94 0.612865382771 2.397269723738 1.142820527476 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 C15 Shell 40 SP 3 bf 95 - 98 0.612865382771 2.397269723738 1.142820527476 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 C15 Shell 41 SP 1 bf 99 - 102 0.612865382771 2.397269723738 1.142820527476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 42 D 1 bf 103 - 108 0.612865382771 2.397269723738 1.142820527476 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 0.023438215482 2.508889969533 3.132305546789 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 0.023438215482 2.508889969533 3.132305546789 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 1.788648747835 4.059665398573 0.760870355590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 1.788648747835 4.059665398573 0.760870355590 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 47 S 6 bf 113 - 113 3.497071779108 0.000007653839 -1.603995478817 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 O18 Shell 48 SP 3 bf 114 - 117 3.497071779108 0.000007653839 -1.603995478817 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 O18 Shell 49 SP 1 bf 118 - 121 3.497071779108 0.000007653839 -1.603995478817 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 50 D 1 bf 122 - 127 3.497071779108 0.000007653839 -1.603995478817 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 51 S 3 bf 128 - 128 2.225214121903 -0.000309572927 -2.922767613442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 52 S 1 bf 129 - 129 2.225214121903 -0.000309572927 -2.922767613442 0.1612777588D+00 0.1000000000D+01 There are 129 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.6807033990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 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) 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) 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) = -311.088409811 A.U. after 13 cycles Convg = 0.4874D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 63.95 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13443 -10.22668 -10.18405 -10.18404 -10.18263 Alpha occ. eigenvalues -- -10.17720 -10.17719 -1.00721 -0.81993 -0.74140 Alpha occ. eigenvalues -- -0.73045 -0.61240 -0.61062 -0.55014 -0.49857 Alpha occ. eigenvalues -- -0.46100 -0.44525 -0.44318 -0.41239 -0.38600 Alpha occ. eigenvalues -- -0.37823 -0.37808 -0.34948 -0.33293 -0.32463 Alpha occ. eigenvalues -- -0.31214 -0.29485 -0.25490 Alpha virt. eigenvalues -- 0.06199 0.09293 0.12414 0.13521 0.13965 Alpha virt. eigenvalues -- 0.16156 0.16585 0.16988 0.17510 0.18077 Alpha virt. eigenvalues -- 0.18944 0.20661 0.22437 0.23139 0.24738 Alpha virt. eigenvalues -- 0.25756 0.26818 0.28706 0.29834 0.51356 Alpha virt. eigenvalues -- 0.52792 0.54309 0.55589 0.56490 0.56916 Alpha virt. eigenvalues -- 0.60839 0.62487 0.63455 0.65254 0.70941 Alpha virt. eigenvalues -- 0.71374 0.71738 0.76144 0.80021 0.83211 Alpha virt. eigenvalues -- 0.84244 0.85630 0.85724 0.87006 0.89167 Alpha virt. eigenvalues -- 0.89721 0.89775 0.91626 0.94145 0.95892 Alpha virt. eigenvalues -- 0.96790 0.99054 0.99158 1.06500 1.07930 Alpha virt. eigenvalues -- 1.15359 1.16603 1.21942 1.26809 1.34833 Alpha virt. eigenvalues -- 1.38369 1.40425 1.54075 1.54161 1.63484 Alpha virt. eigenvalues -- 1.66405 1.66657 1.71619 1.72287 1.75157 Alpha virt. eigenvalues -- 1.80558 1.85233 1.91517 1.92435 1.97780 Alpha virt. eigenvalues -- 1.98299 1.99569 2.00839 2.03174 2.11677 Alpha virt. eigenvalues -- 2.12809 2.21169 2.24692 2.25386 2.31935 Alpha virt. eigenvalues -- 2.32274 2.34925 2.35389 2.38464 2.42153 Alpha virt. eigenvalues -- 2.44862 2.51527 2.59888 2.65869 2.67713 Alpha virt. eigenvalues -- 2.69518 2.72843 2.78079 2.88639 3.80794 Alpha virt. eigenvalues -- 4.12968 4.25085 4.31174 4.55088 4.55119 Alpha virt. eigenvalues -- 4.62641 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13443 -10.22668 -10.18405 -10.18404 -10.18263 1 1 C 1S 0.00000 0.99328 -0.00002 -0.00001 0.00003 2 2S 0.00016 0.05002 -0.00064 -0.00015 0.00039 3 2PX 0.00019 -0.00005 0.00025 0.00006 -0.00004 4 2PY 0.00000 0.00000 0.00004 -0.00019 0.00000 5 2PZ -0.00031 -0.00062 0.00009 0.00002 -0.00007 6 3S -0.00129 -0.02286 0.00306 0.00072 -0.00258 7 3PX -0.00117 0.00279 -0.00131 -0.00031 0.00116 8 3PY 0.00000 0.00000 -0.00011 0.00047 0.00000 9 3PZ 0.00102 0.00125 -0.00121 -0.00028 0.00069 10 4XX 0.00011 -0.00849 -0.00015 -0.00003 0.00003 11 4YY 0.00007 -0.00867 -0.00018 -0.00004 0.00015 12 4ZZ 0.00021 -0.00839 -0.00015 -0.00003 0.00007 13 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 14 4XZ -0.00014 0.00007 0.00000 0.00000 0.00005 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 H 1S 0.00012 0.00004 -0.00001 0.00000 0.00000 17 2S 0.00014 0.00234 0.00072 0.00017 -0.00029 18 3 C 1S 0.00002 0.00191 0.01254 -0.00771 -0.00218 19 2S 0.00015 -0.00035 0.00053 -0.00007 -0.00048 20 2PX 0.00002 0.00010 -0.00002 -0.00003 0.00020 21 2PY 0.00003 0.00003 -0.00007 0.00001 -0.00003 22 2PZ -0.00003 0.00004 0.00009 0.00002 0.00000 23 3S -0.00053 0.00589 0.00267 -0.00364 0.00144 24 3PX 0.00013 0.00149 -0.00172 0.00162 -0.00038 25 3PY -0.00039 0.00258 -0.00052 -0.00061 0.00084 26 3PZ 0.00010 -0.00056 -0.00083 0.00093 0.00000 27 4XX 0.00002 -0.00029 -0.00034 0.00030 -0.00006 28 4YY -0.00002 -0.00026 -0.00027 0.00017 -0.00002 29 4ZZ -0.00001 -0.00016 -0.00030 0.00019 -0.00008 30 4XY -0.00002 -0.00010 -0.00003 0.00006 -0.00003 31 4XZ 0.00002 -0.00002 -0.00013 0.00008 0.00003 32 4YZ 0.00001 -0.00002 0.00004 0.00006 -0.00002 33 4 H 1S 0.00004 -0.00020 -0.00010 0.00007 -0.00002 34 2S -0.00014 0.00005 -0.00006 -0.00016 0.00047 35 5 H 1S 0.00004 -0.00021 -0.00012 0.00022 -0.00010 36 2S -0.00010 0.00002 0.00005 -0.00004 -0.00034 37 6 C 1S -0.00001 -0.00021 0.83990 -0.52474 -0.07229 38 2S -0.00006 -0.00046 0.04236 -0.02688 -0.00393 39 2PX 0.00000 -0.00025 0.00012 -0.00003 -0.00004 40 2PY -0.00002 -0.00010 0.00003 -0.00022 -0.00006 41 2PZ -0.00002 -0.00003 0.00000 0.00006 -0.00004 42 3S 0.00029 0.00180 -0.01617 0.01213 0.00623 43 3PX 0.00013 0.00050 -0.00053 0.00069 -0.00130 44 3PY 0.00026 0.00124 -0.00090 0.00151 0.00235 45 3PZ 0.00020 0.00003 -0.00065 0.00042 0.00015 46 4XX 0.00002 -0.00015 -0.00758 0.00463 0.00037 47 4YY -0.00001 -0.00008 -0.00755 0.00464 0.00036 48 4ZZ -0.00002 -0.00015 -0.00753 0.00456 0.00052 49 4XY 0.00000 0.00003 0.00009 -0.00002 0.00014 50 4XZ 0.00000 0.00003 -0.00007 0.00005 0.00001 51 4YZ 0.00001 0.00001 -0.00005 0.00005 -0.00003 52 7 H 1S -0.00004 -0.00014 0.00004 -0.00015 -0.00024 53 2S 0.00026 -0.00028 0.00241 -0.00184 -0.00015 54 8 C 1S 0.00000 0.00012 0.09934 0.02337 0.98783 55 2S 0.00003 0.00039 0.00461 0.00108 0.05010 56 2PX -0.00003 -0.00004 -0.00005 -0.00001 0.00016 57 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 58 2PZ -0.00002 0.00008 0.00001 0.00000 0.00008 59 3S -0.00038 -0.00282 0.00488 0.00114 -0.02131 60 3PX -0.00009 -0.00138 0.00175 0.00041 -0.00232 61 3PY 0.00000 0.00000 -0.00070 0.00298 0.00000 62 3PZ 0.00009 -0.00024 -0.00012 -0.00003 -0.00005 63 4XX -0.00002 -0.00003 -0.00117 -0.00027 -0.00882 64 4YY 0.00000 0.00015 -0.00140 -0.00033 -0.00884 65 4ZZ 0.00000 0.00009 -0.00104 -0.00025 -0.00867 66 4XY 0.00000 0.00000 0.00003 -0.00014 0.00000 67 4XZ 0.00001 0.00004 0.00004 0.00001 0.00007 68 4YZ 0.00000 0.00000 -0.00002 0.00008 0.00000 69 9 H 1S 0.00001 -0.00001 0.00000 -0.00005 -0.00013 70 2S 0.00006 0.00066 0.00225 -0.00093 -0.00018 71 10 H 1S 0.00000 0.00020 -0.00031 -0.00007 0.00018 72 2S -0.00001 0.00008 0.00027 0.00006 0.00296 73 11 H 1S 0.00002 0.00004 -0.00019 -0.00005 0.00005 74 2S 0.00006 -0.00024 0.00022 0.00005 0.00242 75 12 C 1S -0.00001 -0.00021 0.52012 0.84275 -0.07249 76 2S -0.00006 -0.00046 0.02605 0.04287 -0.00394 77 2PX 0.00000 -0.00025 0.00010 0.00008 -0.00004 78 2PY 0.00002 0.00010 0.00006 -0.00021 0.00006 79 2PZ -0.00002 -0.00003 0.00003 -0.00005 -0.00004 80 3S 0.00029 0.00180 -0.00911 -0.01804 0.00624 81 3PX 0.00013 0.00050 -0.00017 -0.00086 -0.00130 82 3PY -0.00026 -0.00124 0.00014 0.00176 -0.00235 83 3PZ 0.00020 0.00003 -0.00039 -0.00067 0.00015 84 4XX 0.00002 -0.00015 -0.00474 -0.00751 0.00037 85 4YY -0.00001 -0.00008 -0.00471 -0.00751 0.00036 86 4ZZ -0.00002 -0.00015 -0.00473 -0.00742 0.00052 87 4XY 0.00000 -0.00003 -0.00008 -0.00006 -0.00014 88 4XZ 0.00000 0.00003 -0.00004 -0.00008 0.00001 89 4YZ -0.00001 -0.00001 0.00003 0.00007 0.00003 90 13 H 1S 0.00001 -0.00001 -0.00002 0.00004 -0.00013 91 2S 0.00006 0.00066 0.00160 0.00183 -0.00018 92 14 H 1S -0.00004 -0.00014 -0.00004 0.00016 -0.00024 93 2S 0.00026 -0.00028 0.00134 0.00272 -0.00015 94 15 C 1S 0.00002 0.00191 0.00782 0.01247 -0.00218 95 2S 0.00015 -0.00035 0.00044 0.00030 -0.00048 96 2PX 0.00002 0.00010 -0.00003 0.00002 0.00020 97 2PY -0.00003 -0.00003 0.00006 0.00004 0.00003 98 2PZ -0.00003 0.00004 0.00008 0.00002 0.00000 99 3S -0.00054 0.00589 0.00078 0.00444 0.00144 100 3PX 0.00013 0.00149 -0.00083 -0.00221 -0.00038 101 3PY 0.00039 -0.00258 0.00073 -0.00032 -0.00084 102 3PZ 0.00010 -0.00056 -0.00033 -0.00120 0.00000 103 4XX 0.00002 -0.00029 -0.00017 -0.00042 -0.00006 104 4YY -0.00002 -0.00026 -0.00016 -0.00028 -0.00002 105 4ZZ -0.00001 -0.00016 -0.00019 -0.00030 -0.00008 106 4XY 0.00002 0.00010 0.00001 0.00007 0.00003 107 4XZ 0.00002 -0.00002 -0.00008 -0.00013 0.00003 108 4YZ -0.00001 0.00002 -0.00006 0.00003 0.00002 109 16 H 1S 0.00004 -0.00021 0.00000 -0.00025 -0.00010 110 2S -0.00010 0.00002 0.00003 0.00006 -0.00034 111 17 H 1S 0.00004 -0.00020 -0.00006 -0.00011 -0.00002 112 2S -0.00014 0.00005 -0.00012 0.00011 0.00047 113 18 O 1S 0.99277 -0.00021 0.00006 0.00001 -0.00003 114 2S 0.02590 -0.00067 0.00028 0.00007 -0.00016 115 2PX -0.00099 0.00009 -0.00001 0.00000 0.00000 116 2PY 0.00000 0.00000 -0.00001 0.00002 0.00000 117 2PZ -0.00001 -0.00014 0.00002 0.00001 0.00002 118 3S 0.01198 0.00507 -0.00160 -0.00037 0.00098 119 3PX -0.00018 -0.00098 0.00051 0.00012 -0.00033 120 3PY 0.00000 0.00000 0.00004 -0.00018 0.00000 121 3PZ 0.00047 0.00090 -0.00038 -0.00009 0.00012 122 4XX -0.00808 -0.00037 0.00009 0.00002 -0.00004 123 4YY -0.00801 -0.00039 0.00016 0.00004 -0.00008 124 4ZZ -0.00806 -0.00092 0.00018 0.00004 -0.00007 125 4XY 0.00000 0.00000 -0.00001 0.00003 0.00000 126 4XZ 0.00002 0.00027 0.00006 0.00001 -0.00004 127 4YZ 0.00000 0.00000 0.00001 -0.00004 0.00000 128 19 H 1S 0.00042 -0.00009 0.00004 0.00001 -0.00001 129 2S -0.00135 0.00014 -0.00004 -0.00001 -0.00023 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17720 -10.17719 -1.00721 -0.81993 -0.74140 1 1 C 1S -0.00064 -0.00303 -0.07631 -0.05591 0.00000 2 2S -0.00011 -0.00052 0.14551 0.10605 0.00001 3 2PX 0.00000 0.00001 0.03810 -0.05819 0.00000 4 2PY -0.00002 0.00000 0.00000 0.00000 0.09348 5 2PZ 0.00001 0.00005 -0.09017 0.03252 0.00000 6 3S 0.00141 0.00665 0.05453 0.08789 0.00001 7 3PX -0.00036 -0.00170 -0.00398 -0.01694 0.00000 8 3PY -0.00282 0.00060 0.00000 0.00000 0.01860 9 3PZ 0.00004 0.00018 0.00581 0.00463 0.00000 10 4XX -0.00005 -0.00025 -0.00259 0.00165 0.00000 11 4YY -0.00010 -0.00047 -0.00879 0.00397 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0.00000 127 4YZ 0.00003 0.00001 0.00000 0.00000 0.00000 128 19 H 1S -0.00085 -0.00015 0.00000 0.00000 0.00000 129 2S -0.00218 0.00009 0.00001 -0.00004 0.00003 106 107 108 109 110 106 4XY 0.00147 107 4XZ 0.00000 0.00084 108 4YZ 0.00000 0.00000 0.00024 109 16 H 1S 0.00000 0.00128 0.00004 0.21500 110 2S 0.00000 0.00028 0.00001 0.11726 0.17470 111 17 H 1S 0.00365 0.00019 0.00030 -0.00046 -0.00745 112 2S 0.00079 0.00003 0.00006 -0.00632 -0.01755 113 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00002 115 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 116 2PY 0.00000 0.00000 0.00000 0.00000 0.00010 117 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 118 3S 0.00000 0.00003 0.00000 0.00001 0.00029 119 3PX 0.00002 0.00008 0.00006 0.00002 0.00085 120 3PY 0.00000 0.00011 0.00002 0.00001 0.00113 121 3PZ 0.00003 0.00007 0.00005 0.00003 0.00109 122 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 123 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 124 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 125 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 126 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 129 2S 0.00000 -0.00002 -0.00002 0.00000 0.00003 111 112 113 114 115 111 17 H 1S 0.21443 112 2S 0.11043 0.15414 113 18 O 1S 0.00000 -0.00001 2.07511 114 2S 0.00000 0.00014 -0.04132 0.50300 115 2PX 0.00000 -0.00024 0.00000 0.00000 0.65374 116 2PY 0.00000 0.00056 0.00000 0.00000 0.00000 117 2PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 118 3S -0.00008 0.00098 -0.04002 0.43940 0.00000 119 3PX -0.00006 -0.00130 0.00000 0.00000 0.21687 120 3PY -0.00027 0.00369 0.00000 0.00000 0.00000 121 3PZ -0.00014 -0.00103 0.00000 0.00000 0.00000 122 4XX 0.00000 -0.00007 -0.00045 -0.00299 0.00000 123 4YY 0.00000 0.00005 -0.00038 -0.00590 0.00000 124 4ZZ 0.00000 -0.00002 -0.00068 0.00504 0.00000 125 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 126 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 -0.00010 -0.00107 0.01789 0.04498 129 2S -0.00001 -0.00065 0.00122 -0.01657 0.01222 116 117 118 119 120 116 2PY 0.83074 117 2PZ 0.00000 0.53240 118 3S 0.00000 0.00000 0.72277 119 3PX 0.00000 0.00000 0.00000 0.28777 120 3PY 0.31348 0.00000 0.00000 0.00000 0.47217 121 3PZ 0.00000 0.14210 0.00000 0.00000 0.00000 122 4XX 0.00000 0.00000 -0.01346 0.00000 0.00000 123 4YY 0.00000 0.00000 -0.00705 0.00000 0.00000 124 4ZZ 0.00000 0.00000 0.00590 0.00000 0.00000 125 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.04463 0.00685 0.05848 0.00000 129 2S 0.00000 0.01445 -0.06016 0.02574 0.00000 121 122 123 124 125 121 3PZ 0.15466 122 4XX 0.00000 0.00390 123 4YY 0.00000 -0.00015 0.00052 124 4ZZ 0.00000 0.00003 -0.00003 0.00081 125 4XY 0.00000 0.00000 0.00000 0.00000 0.00181 126 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.04390 0.00659 -0.00085 0.00122 0.00000 129 2S 0.02251 0.00414 -0.00027 0.00064 0.00000 126 127 128 129 126 4XZ 0.00243 127 4YZ 0.00000 0.00014 128 19 H 1S 0.00571 0.00000 0.19960 129 2S 0.00059 0.00000 0.06504 0.07007 Gross orbital populations: 1 1 1 C 1S 1.99242 2 2S 0.69157 3 2PX 0.70810 4 2PY 0.71419 5 2PZ 0.59809 6 3S 0.50238 7 3PX 0.22685 8 3PY 0.20400 9 3PZ 0.18161 10 4XX -0.00027 11 4YY -0.00435 12 4ZZ 0.00422 13 4XY 0.01339 14 4XZ 0.02150 15 4YZ 0.01051 16 2 H 1S 0.54101 17 2S 0.32790 18 3 C 1S 1.99217 19 2S 0.68079 20 2PX 0.70205 21 2PY 0.70449 22 2PZ 0.70273 23 3S 0.59250 24 3PX 0.27572 25 3PY 0.29631 26 3PZ 0.29707 27 4XX -0.00348 28 4YY 0.00179 29 4ZZ 0.00593 30 4XY 0.01186 31 4XZ 0.00722 32 4YZ 0.00217 33 4 H 1S 0.52972 34 2S 0.32680 35 5 H 1S 0.53042 36 2S 0.34245 37 6 C 1S 1.99217 38 2S 0.67825 39 2PX 0.69561 40 2PY 0.70421 41 2PZ 0.70134 42 3S 0.60104 43 3PX 0.28185 44 3PY 0.29198 45 3PZ 0.30351 46 4XX -0.00392 47 4YY 0.00218 48 4ZZ 0.00557 49 4XY 0.01147 50 4XZ 0.00745 51 4YZ 0.00270 52 7 H 1S 0.53236 53 2S 0.34763 54 8 C 1S 1.99216 55 2S 0.67914 56 2PX 0.70100 57 2PY 0.68734 58 2PZ 0.71274 59 3S 0.59202 60 3PX 0.28885 61 3PY 0.24694 62 3PZ 0.32808 63 4XX 0.00044 64 4YY -0.00451 65 4ZZ 0.00647 66 4XY 0.00874 67 4XZ 0.01079 68 4YZ 0.00340 69 9 H 1S 0.53061 70 2S 0.33100 71 10 H 1S 0.53046 72 2S 0.33870 73 11 H 1S 0.53146 74 2S 0.33575 75 12 C 1S 1.99217 76 2S 0.67825 77 2PX 0.69561 78 2PY 0.70420 79 2PZ 0.70135 80 3S 0.60104 81 3PX 0.28185 82 3PY 0.29198 83 3PZ 0.30351 84 4XX -0.00392 85 4YY 0.00218 86 4ZZ 0.00557 87 4XY 0.01147 88 4XZ 0.00745 89 4YZ 0.00270 90 13 H 1S 0.53061 91 2S 0.33100 92 14 H 1S 0.53236 93 2S 0.34762 94 15 C 1S 1.99217 95 2S 0.68080 96 2PX 0.70205 97 2PY 0.70449 98 2PZ 0.70273 99 3S 0.59250 100 3PX 0.27572 101 3PY 0.29631 102 3PZ 0.29706 103 4XX -0.00348 104 4YY 0.00179 105 4ZZ 0.00593 106 4XY 0.01186 107 4XZ 0.00722 108 4YZ 0.00217 109 16 H 1S 0.53042 110 2S 0.34246 111 17 H 1S 0.52972 112 2S 0.32680 113 18 O 1S 1.99243 114 2S 0.90030 115 2PX 0.95517 116 2PY 1.14973 117 2PZ 0.81072 118 3S 0.99216 119 3PX 0.60843 120 3PY 0.77512 121 3PZ 0.42649 122 4XX 0.00217 123 4YY -0.01419 124 4ZZ 0.01678 125 4XY 0.00266 126 4XZ 0.01479 127 4YZ 0.00173 128 19 H 1S 0.48200 129 2S 0.12898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723770 0.385287 0.358632 -0.032329 -0.029825 -0.027906 2 H 0.385287 0.620230 -0.049512 -0.004041 -0.001925 0.005193 3 C 0.358632 -0.049512 5.122939 0.364206 0.344027 0.366028 4 H -0.032329 -0.004041 0.364206 0.589441 -0.031779 -0.034635 5 H -0.029825 -0.001925 0.344027 -0.031779 0.624221 -0.038505 6 C -0.027906 0.005193 0.366028 -0.034635 -0.038505 5.021297 7 H -0.005884 0.000009 -0.043872 -0.003461 0.006677 0.364649 8 C -0.014167 -0.000027 -0.040707 0.004743 -0.004791 0.380014 9 H 0.004262 -0.000136 -0.031222 -0.002332 -0.004825 0.373395 10 H -0.001251 -0.000065 -0.003756 -0.000032 0.004855 -0.041339 11 H 0.000131 0.000012 0.004625 -0.000152 -0.000035 -0.032992 12 C -0.027904 0.005193 -0.021491 -0.000019 -0.000391 -0.041640 13 H 0.004262 -0.000136 0.000054 0.000011 -0.000021 0.004718 14 H -0.005884 0.000009 -0.000009 -0.000056 0.000053 -0.004094 15 C 0.358623 -0.049519 -0.048709 0.006018 0.000439 -0.021492 16 H -0.029824 -0.001924 0.000439 -0.000160 0.001105 -0.000390 17 H -0.032328 -0.004040 0.006018 -0.000174 -0.000160 -0.000018 18 O 0.270380 -0.043650 -0.050501 0.002035 0.003722 -0.002899 19 H -0.033819 0.007953 -0.007867 -0.000758 0.000031 0.006020 7 8 9 10 11 12 1 C -0.005884 -0.014167 0.004262 -0.001251 0.000131 -0.027904 2 H 0.000009 -0.000027 -0.000136 -0.000065 0.000012 0.005193 3 C -0.043872 -0.040707 -0.031222 -0.003756 0.004625 -0.021491 4 H -0.003461 0.004743 -0.002332 -0.000032 -0.000152 -0.000019 5 H 0.006677 -0.004791 -0.004825 0.004855 -0.000035 -0.000391 6 C 0.364649 0.380014 0.373395 -0.041339 -0.032992 -0.041640 7 H 0.631576 -0.043144 -0.037253 0.005997 -0.004150 -0.004094 8 C -0.043144 5.001236 -0.032284 0.371599 0.369823 0.380016 9 H -0.037253 -0.032284 0.594086 -0.004263 -0.002298 0.004718 10 H 0.005997 0.371599 -0.004263 0.612557 -0.036673 -0.041338 11 H -0.004150 0.369823 -0.002298 -0.036673 0.603914 -0.032992 12 C -0.004094 0.380016 0.004718 -0.041338 -0.032992 5.021287 13 H -0.000022 -0.032284 -0.000150 -0.004263 -0.002298 0.373394 14 H 0.003214 -0.043145 -0.000022 0.005997 -0.004150 0.364652 15 C -0.000008 -0.040707 0.000054 -0.003756 0.004625 0.366028 16 H 0.000053 -0.004792 -0.000021 0.004855 -0.000035 -0.038504 17 H -0.000056 0.004743 0.000011 -0.000032 -0.000152 -0.034634 18 O 0.004216 -0.001119 0.000058 0.000013 -0.000005 -0.002898 19 H 0.005539 -0.001397 -0.000165 0.000054 0.000010 0.006018 13 14 15 16 17 18 1 C 0.004262 -0.005884 0.358623 -0.029824 -0.032328 0.270380 2 H -0.000136 0.000009 -0.049519 -0.001924 -0.004040 -0.043650 3 C 0.000054 -0.000009 -0.048709 0.000439 0.006018 -0.050501 4 H 0.000011 -0.000056 0.006018 -0.000160 -0.000174 0.002035 5 H -0.000021 0.000053 0.000439 0.001105 -0.000160 0.003722 6 C 0.004718 -0.004094 -0.021492 -0.000390 -0.000018 -0.002899 7 H -0.000022 0.003214 -0.000008 0.000053 -0.000056 0.004216 8 C -0.032284 -0.043145 -0.040707 -0.004792 0.004743 -0.001119 9 H -0.000150 -0.000022 0.000054 -0.000021 0.000011 0.000058 10 H -0.004263 0.005997 -0.003756 0.004855 -0.000032 0.000013 11 H -0.002298 -0.004150 0.004625 -0.000035 -0.000152 -0.000005 12 C 0.373394 0.364652 0.366028 -0.038504 -0.034634 -0.002898 13 H 0.594088 -0.037253 -0.031222 -0.004824 -0.002332 0.000058 14 H -0.037253 0.631570 -0.043873 0.006677 -0.003461 0.004219 15 C -0.031222 -0.043873 5.122950 0.344023 0.364205 -0.050510 16 H -0.004824 0.006677 0.344023 0.624229 -0.031779 0.003722 17 H -0.002332 -0.003461 0.364205 -0.031779 0.589438 0.002035 18 O 0.000058 0.004219 -0.050510 0.003722 0.002035 8.262754 19 H -0.000165 0.005535 -0.007863 0.000031 -0.000758 0.232844 19 1 C -0.033819 2 H 0.007953 3 C -0.007867 4 H -0.000758 5 H 0.000031 6 C 0.006020 7 H 0.005539 8 C -0.001397 9 H -0.000165 10 H 0.000054 11 H 0.000010 12 C 0.006018 13 H -0.000165 14 H 0.005535 15 C -0.007863 16 H 0.000031 17 H -0.000758 18 O 0.232844 19 H 0.399742 Mulliken atomic charges: 1 1 C 0.135776 2 H 0.131090 3 C -0.269321 4 H 0.143475 5 H 0.127125 6 C -0.275405 7 H 0.120015 8 C -0.253608 9 H 0.138389 10 H 0.130841 11 H 0.132794 12 C -0.275401 13 H 0.138386 14 H 0.120020 15 C -0.269308 16 H 0.127119 17 H 0.143475 18 O -0.634476 19 H 0.389016 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.266865 2 H 0.000000 3 C 0.001278 4 H 0.000000 5 H 0.000000 6 C -0.017001 7 H 0.000000 8 C 0.010027 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.016995 13 H 0.000000 14 H 0.000000 15 C 0.001286 16 H 0.000000 17 H 0.000000 18 O -0.245461 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.492419 2 H -0.072914 3 C 0.055586 4 H -0.047509 5 H -0.045341 6 C 0.108058 7 H -0.055340 8 C 0.115034 9 H -0.052125 10 H -0.050217 11 H -0.059229 12 C 0.108056 13 H -0.052126 14 H -0.055331 15 C 0.055584 16 H -0.045346 17 H -0.047507 18 O -0.588398 19 H 0.236647 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.419505 2 H 0.000000 3 C -0.037264 4 H 0.000000 5 H 0.000000 6 C 0.000593 7 H 0.000000 8 C 0.005587 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000599 13 H 0.000000 14 H 0.000000 15 C -0.037269 16 H 0.000000 17 H 0.000000 18 O -0.351751 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 749.7849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7744 Y= -0.0003 Z= 0.2619 Tot= 1.7936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8057 YY= -44.5418 ZZ= -42.4266 XY= -0.0002 XZ= 2.0136 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2143 YY= 1.0495 ZZ= 3.1648 XY= -0.0002 XZ= 2.0136 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7976 YYY= -0.0001 ZZZ= -8.0546 XYY= 2.1400 XXY= -0.0003 XXZ= 5.4542 XZZ= 3.2925 YZZ= -0.0009 YYZ= -0.8034 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.8355 YYYY= -355.1153 ZZZZ= -152.8538 XXXY= 0.0001 XXXZ= 11.5213 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -11.7638 ZZZY= 0.0013 XXYY= -134.9389 XXZZ= -105.3482 YYZZ= -89.9830 XXYZ= 0.0007 YYXZ= -2.6874 ZZXY= -0.0010 N-N= 3.336807033990D+02 E-N=-1.389864400317D+03 KE= 3.081125958101D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13443 29.02840 2 (A)--O -10.22668 15.89099 3 (A)--O -10.18405 15.88405 4 (A)--O -10.18404 15.88621 5 (A)--O -10.18263 15.88634 6 (A)--O -10.17720 15.88553 7 (A)--O -10.17719 15.88394 8 (A)--O -1.00721 2.46633 9 (A)--O -0.81993 1.37191 10 (A)--O -0.74140 1.38939 11 (A)--O -0.73045 1.49815 12 (A)--O -0.61240 1.44317 13 (A)--O -0.61062 1.36222 14 (A)--O -0.55014 1.36592 15 (A)--O -0.49857 1.12333 16 (A)--O -0.46100 1.17677 17 (A)--O -0.44525 1.01352 18 (A)--O -0.44318 1.18878 19 (A)--O -0.41239 1.39247 20 (A)--O -0.38600 1.35906 21 (A)--O -0.37823 1.15841 22 (A)--O -0.37808 1.17117 23 (A)--O -0.34948 1.16911 24 (A)--O -0.33293 1.83239 25 (A)--O -0.32463 1.14565 26 (A)--O -0.31214 1.43976 27 (A)--O -0.29485 1.50949 28 (A)--O -0.25490 2.13384 29 (A)--V 0.06199 1.10500 30 (A)--V 0.09293 0.87888 31 (A)--V 0.12414 1.10545 32 (A)--V 0.13521 1.00185 33 (A)--V 0.13965 0.97671 34 (A)--V 0.16156 0.91076 35 (A)--V 0.16585 1.19329 36 (A)--V 0.16988 1.09238 37 (A)--V 0.17510 1.20999 38 (A)--V 0.18077 1.10074 39 (A)--V 0.18944 1.18367 40 (A)--V 0.20661 1.34752 41 (A)--V 0.22437 1.95872 42 (A)--V 0.23139 1.33628 43 (A)--V 0.24738 1.44170 44 (A)--V 0.25756 1.72163 45 (A)--V 0.26818 1.49624 46 (A)--V 0.28706 1.75837 47 (A)--V 0.29834 1.61705 48 (A)--V 0.51356 1.64269 49 (A)--V 0.52792 1.77705 50 (A)--V 0.54309 1.71202 51 (A)--V 0.55589 1.77461 52 (A)--V 0.56490 1.99823 53 (A)--V 0.56916 2.16567 54 (A)--V 0.60839 2.10226 55 (A)--V 0.62487 2.60141 56 (A)--V 0.63455 2.55587 57 (A)--V 0.65254 2.74029 58 (A)--V 0.70941 2.49979 59 (A)--V 0.71374 2.61258 60 (A)--V 0.71738 2.39184 61 (A)--V 0.76144 2.57377 62 (A)--V 0.80021 2.35948 63 (A)--V 0.83211 2.62871 64 (A)--V 0.84244 2.64482 65 (A)--V 0.85630 2.64200 66 (A)--V 0.85724 2.75503 67 (A)--V 0.87006 2.63504 68 (A)--V 0.89167 2.67556 69 (A)--V 0.89721 2.37886 70 (A)--V 0.89775 2.40662 71 (A)--V 0.91626 2.52792 72 (A)--V 0.94145 2.60135 73 (A)--V 0.95892 2.75645 74 (A)--V 0.96790 2.70583 75 (A)--V 0.99054 2.44876 76 (A)--V 0.99158 2.20304 77 (A)--V 1.06500 3.10955 78 (A)--V 1.07930 2.82436 79 (A)--V 1.15359 2.30015 80 (A)--V 1.16603 2.31625 81 (A)--V 1.21942 2.89470 82 (A)--V 1.26809 2.58318 83 (A)--V 1.34833 2.52823 84 (A)--V 1.38369 2.50362 85 (A)--V 1.40425 2.54832 86 (A)--V 1.54075 2.52288 87 (A)--V 1.54161 2.65924 88 (A)--V 1.63484 2.76574 89 (A)--V 1.66405 2.88779 90 (A)--V 1.66657 2.75110 91 (A)--V 1.71619 2.83099 92 (A)--V 1.72287 3.01483 93 (A)--V 1.75157 2.96184 94 (A)--V 1.80558 3.03238 95 (A)--V 1.85233 3.27391 96 (A)--V 1.91517 3.34355 97 (A)--V 1.92435 3.27863 98 (A)--V 1.97780 3.24744 99 (A)--V 1.98299 3.33759 100 (A)--V 1.99569 3.41606 101 (A)--V 2.00839 3.32471 102 (A)--V 2.03174 3.33217 103 (A)--V 2.11677 3.48145 104 (A)--V 2.12809 3.48337 105 (A)--V 2.21169 3.79636 106 (A)--V 2.24692 3.61403 107 (A)--V 2.25386 3.59130 108 (A)--V 2.31935 3.73358 109 (A)--V 2.32274 3.77926 110 (A)--V 2.34925 3.65439 111 (A)--V 2.35389 3.64700 112 (A)--V 2.38464 3.75549 113 (A)--V 2.42153 3.77645 114 (A)--V 2.44862 3.83830 115 (A)--V 2.51527 3.87263 116 (A)--V 2.59888 4.13444 117 (A)--V 2.65869 4.19831 118 (A)--V 2.67713 4.10951 119 (A)--V 2.69518 4.26750 120 (A)--V 2.72843 4.23533 121 (A)--V 2.78079 4.35318 122 (A)--V 2.88639 4.54989 123 (A)--V 3.80794 10.43109 124 (A)--V 4.12968 10.19544 125 (A)--V 4.25085 10.36398 126 (A)--V 4.31174 10.48489 127 (A)--V 4.55088 10.35686 128 (A)--V 4.55119 10.62641 129 (A)--V 4.62641 10.81691 Total kinetic energy from orbitals= 3.081125958101D+02 Exact polarizability: 66.107 0.000 64.455 1.557 0.000 61.274 Approx polarizability: 88.318 0.001 83.612 -1.109 0.001 92.407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060323 0.000116540 -0.000030579 2 1 0.000023738 -0.000046986 -0.000025872 3 6 0.000013589 -0.000032585 -0.000033993 4 1 0.000024879 -0.000007033 0.000012585 5 1 0.000015555 0.000019095 -0.000014602 6 6 -0.000020231 -0.000010547 0.000015146 7 1 0.000004542 0.000019375 0.000025933 8 6 -0.000012069 0.000024146 -0.000013971 9 1 -0.000017758 0.000019184 -0.000007956 10 1 -0.000002019 0.000003910 -0.000042677 11 1 -0.000013474 0.000026673 0.000002650 12 6 0.000020535 0.000009576 0.000015458 13 1 -0.000005193 0.000025900 -0.000008018 14 1 -0.000018411 0.000007720 0.000025494 15 6 0.000018542 -0.000029547 -0.000033892 16 1 -0.000024416 -0.000001346 -0.000014728 17 1 -0.000008819 -0.000024389 0.000012653 18 8 0.000054633 -0.000104873 0.000058969 19 1 0.000006700 -0.000014812 0.000057400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116540 RMS 0.000032301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000060( 1) 0.000117( 20) -0.000031( 39) 2 H 0.000024( 2) -0.000047( 21) -0.000026( 40) 3 C 0.000014( 3) -0.000033( 22) -0.000034( 41) 4 H 0.000025( 4) -0.000007( 23) 0.000013( 42) 5 H 0.000016( 5) 0.000019( 24) -0.000015( 43) 6 C -0.000020( 6) -0.000011( 25) 0.000015( 44) 7 H 0.000005( 7) 0.000019( 26) 0.000026( 45) 8 C -0.000012( 8) 0.000024( 27) -0.000014( 46) 9 H -0.000018( 9) 0.000019( 28) -0.000008( 47) 10 H -0.000002( 10) 0.000004( 29) -0.000043( 48) 11 H -0.000013( 11) 0.000027( 30) 0.000003( 49) 12 C 0.000021( 12) 0.000010( 31) 0.000015( 50) 13 H -0.000005( 13) 0.000026( 32) -0.000008( 51) 14 H -0.000018( 14) 0.000008( 33) 0.000025( 52) 15 C 0.000019( 15) -0.000030( 34) -0.000034( 53) 16 H -0.000024( 16) -0.000001( 35) -0.000015( 54) 17 H -0.000009( 17) -0.000024( 36) 0.000013( 55) 18 O 0.000055( 18) -0.000105( 37) 0.000059( 56) 19 H 0.000007( 19) -0.000015( 38) 0.000057( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000116540 RMS 0.000032301 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.6807033990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 333.6807033990 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) = -311.089847037 A.U. after 9 cycles Convg = 0.3277D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 6.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 63.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13766 -10.22892 -10.18163 -10.18162 -10.17828 Alpha occ. eigenvalues -- -10.17765 -10.17764 -1.01031 -0.81853 -0.74045 Alpha occ. eigenvalues -- -0.72989 -0.61186 -0.60967 -0.54949 -0.49867 Alpha occ. eigenvalues -- -0.46021 -0.44482 -0.44357 -0.41139 -0.38541 Alpha occ. eigenvalues -- -0.37738 -0.37717 -0.34849 -0.33392 -0.32218 Alpha occ. eigenvalues -- -0.31128 -0.29491 -0.25733 Alpha virt. eigenvalues -- 0.06215 0.09329 0.12472 0.13711 0.14133 Alpha virt. eigenvalues -- 0.16318 0.16743 0.17010 0.17601 0.18328 Alpha virt. eigenvalues -- 0.19074 0.20672 0.22329 0.23224 0.24928 Alpha virt. eigenvalues -- 0.25845 0.26986 0.28710 0.29876 0.51526 Alpha virt. eigenvalues -- 0.52960 0.54537 0.55758 0.56441 0.56882 Alpha virt. eigenvalues -- 0.60821 0.62406 0.63545 0.65507 0.70969 Alpha virt. eigenvalues -- 0.71506 0.71924 0.76162 0.80065 0.83081 Alpha virt. eigenvalues -- 0.84335 0.85668 0.85785 0.87013 0.89101 Alpha virt. eigenvalues -- 0.89798 0.90013 0.91717 0.94380 0.96048 Alpha virt. eigenvalues -- 0.96898 0.99136 0.99279 1.06243 1.07717 Alpha virt. eigenvalues -- 1.15353 1.16636 1.21813 1.26823 1.34902 Alpha virt. eigenvalues -- 1.38422 1.40359 1.54195 1.54265 1.63454 Alpha virt. eigenvalues -- 1.66307 1.66694 1.71677 1.72338 1.75029 Alpha virt. eigenvalues -- 1.80484 1.85202 1.91658 1.92481 1.97905 Alpha virt. eigenvalues -- 1.98323 1.99706 2.00898 2.03302 2.11729 Alpha virt. eigenvalues -- 2.12907 2.21003 2.24686 2.25428 2.31943 Alpha virt. eigenvalues -- 2.32359 2.35026 2.35539 2.38730 2.42187 Alpha virt. eigenvalues -- 2.44806 2.51340 2.59981 2.65984 2.67739 Alpha virt. eigenvalues -- 2.69619 2.72873 2.78114 2.88333 3.80432 Alpha virt. eigenvalues -- 4.13143 4.25191 4.31264 4.55211 4.55283 Alpha virt. eigenvalues -- 4.62575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726148 0.383149 0.360302 -0.032953 -0.030029 -0.028294 2 H 0.383149 0.631858 -0.049880 -0.004065 -0.001940 0.005188 3 C 0.360302 -0.049880 5.121946 0.362629 0.344753 0.366501 4 H -0.032953 -0.004065 0.362629 0.597620 -0.032160 -0.034611 5 H -0.030029 -0.001940 0.344753 -0.032160 0.621615 -0.037896 6 C -0.028294 0.005188 0.366501 -0.034611 -0.037896 5.020012 7 H -0.006062 0.000004 -0.044413 -0.003478 0.006664 0.364314 8 C -0.014142 -0.000029 -0.040757 0.004750 -0.004629 0.380092 9 H 0.004267 -0.000138 -0.031194 -0.002328 -0.004800 0.374677 10 H -0.001247 -0.000065 -0.003829 -0.000030 0.004814 -0.041353 11 H 0.000140 0.000012 0.004595 -0.000152 -0.000034 -0.032646 12 C -0.028292 0.005188 -0.021300 -0.000018 -0.000403 -0.041765 13 H 0.004267 -0.000138 0.000056 0.000011 -0.000021 0.004695 14 H -0.006062 0.000004 0.000006 -0.000056 0.000057 -0.004189 15 C 0.360294 -0.049886 -0.048697 0.006038 0.000317 -0.021301 16 H -0.030028 -0.001939 0.000316 -0.000160 0.001142 -0.000403 17 H -0.032951 -0.004065 0.006038 -0.000179 -0.000160 -0.000018 18 O 0.269028 -0.044393 -0.050651 0.002017 0.003721 -0.002842 19 H -0.034121 0.008014 -0.007633 -0.000755 0.000036 0.006043 7 8 9 10 11 12 1 C -0.006062 -0.014142 0.004267 -0.001247 0.000140 -0.028292 2 H 0.000004 -0.000029 -0.000138 -0.000065 0.000012 0.005188 3 C -0.044413 -0.040757 -0.031194 -0.003829 0.004595 -0.021300 4 H -0.003478 0.004750 -0.002328 -0.000030 -0.000152 -0.000018 5 H 0.006664 -0.004629 -0.004800 0.004814 -0.000034 -0.000403 6 C 0.364314 0.380092 0.374677 -0.041353 -0.032646 -0.041765 7 H 0.633630 -0.042969 -0.036847 0.005949 -0.004111 -0.004189 8 C -0.042969 4.997046 -0.031621 0.373113 0.372044 0.380093 9 H -0.036847 -0.031621 0.586045 -0.004210 -0.002288 0.004695 10 H 0.005949 0.373113 -0.004210 0.605398 -0.035331 -0.041352 11 H -0.004111 0.372044 -0.002288 -0.035331 0.591052 -0.032646 12 C -0.004189 0.380093 0.004695 -0.041352 -0.032646 5.020002 13 H -0.000024 -0.031622 -0.000146 -0.004210 -0.002288 0.374677 14 H 0.003265 -0.042969 -0.000024 0.005949 -0.004111 0.364317 15 C 0.000006 -0.040756 0.000056 -0.003829 0.004595 0.366501 16 H 0.000057 -0.004630 -0.000021 0.004814 -0.000034 -0.037895 17 H -0.000056 0.004750 0.000011 -0.000030 -0.000152 -0.034610 18 O 0.004105 -0.001110 0.000058 0.000012 -0.000005 -0.002842 19 H 0.005693 -0.001419 -0.000170 0.000058 0.000009 0.006041 13 14 15 16 17 18 1 C 0.004267 -0.006062 0.360294 -0.030028 -0.032951 0.269028 2 H -0.000138 0.000004 -0.049886 -0.001939 -0.004065 -0.044393 3 C 0.000056 0.000006 -0.048697 0.000316 0.006038 -0.050651 4 H 0.000011 -0.000056 0.006038 -0.000160 -0.000179 0.002017 5 H -0.000021 0.000057 0.000317 0.001142 -0.000160 0.003721 6 C 0.004695 -0.004189 -0.021301 -0.000403 -0.000018 -0.002842 7 H -0.000024 0.003265 0.000006 0.000057 -0.000056 0.004105 8 C -0.031622 -0.042969 -0.040756 -0.004630 0.004750 -0.001110 9 H -0.000146 -0.000024 0.000056 -0.000021 0.000011 0.000058 10 H -0.004210 0.005949 -0.003829 0.004814 -0.000030 0.000012 11 H -0.002288 -0.004111 0.004595 -0.000034 -0.000152 -0.000005 12 C 0.374677 0.364317 0.366501 -0.037895 -0.034610 -0.002842 13 H 0.586047 -0.036847 -0.031194 -0.004800 -0.002328 0.000058 14 H -0.036847 0.633624 -0.044413 0.006664 -0.003478 0.004108 15 C -0.031194 -0.044413 5.121957 0.344748 0.362629 -0.050660 16 H -0.004800 0.006664 0.344748 0.621623 -0.032161 0.003721 17 H -0.002328 -0.003478 0.362629 -0.032161 0.597618 0.002017 18 O 0.000058 0.004108 -0.050660 0.003721 0.002017 8.270228 19 H -0.000170 0.005689 -0.007629 0.000036 -0.000755 0.233451 19 1 C -0.034121 2 H 0.008014 3 C -0.007633 4 H -0.000755 5 H 0.000036 6 C 0.006043 7 H 0.005693 8 C -0.001419 9 H -0.000170 10 H 0.000058 11 H 0.000009 12 C 0.006041 13 H -0.000170 14 H 0.005689 15 C -0.007629 16 H 0.000036 17 H -0.000755 18 O 0.233451 19 H 0.397335 Mulliken atomic charges: 1 1 C 0.136584 2 H 0.123121 3 C -0.268788 4 H 0.137879 5 H 0.128956 6 C -0.276204 7 H 0.118463 8 C -0.255235 9 H 0.143977 10 H 0.135378 11 H 0.141352 12 C -0.276201 13 H 0.143975 14 H 0.118467 15 C -0.268774 16 H 0.128950 17 H 0.137879 18 O -0.640023 19 H 0.390246 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.259705 2 H 0.000000 3 C -0.001953 4 H 0.000000 5 H 0.000000 6 C -0.013764 7 H 0.000000 8 C 0.021494 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.013759 13 H 0.000000 14 H 0.000000 15 C -0.001946 16 H 0.000000 17 H 0.000000 18 O -0.249777 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.495039 2 H -0.080333 3 C 0.056836 4 H -0.052410 5 H -0.044062 6 C 0.107366 7 H -0.056700 8 C 0.111093 9 H -0.047220 10 H -0.046003 11 H -0.050907 12 C 0.107363 13 H -0.047221 14 H -0.056691 15 C 0.056834 16 H -0.044067 17 H -0.052409 18 O -0.595764 19 H 0.239257 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.414706 2 H 0.000000 3 C -0.039636 4 H 0.000000 5 H 0.000000 6 C 0.003445 7 H 0.000000 8 C 0.014182 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.003451 13 H 0.000000 14 H 0.000000 15 C -0.039641 16 H 0.000000 17 H 0.000000 18 O -0.356507 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 749.6762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0918 Y= -0.0003 Z= 0.2544 Tot= 2.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6693 YY= -44.5330 ZZ= -42.4256 XY= -0.0002 XZ= 1.9927 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1267 YY= 1.0097 ZZ= 3.1170 XY= -0.0002 XZ= 1.9927 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7542 YYY= -0.0001 ZZZ= -8.0413 XYY= 1.4843 XXY= -0.0003 XXZ= 5.2677 XZZ= 2.9264 YZZ= -0.0009 YYZ= -0.8219 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.0872 YYYY= -355.0558 ZZZZ= -152.8119 XXXY= 0.0001 XXXZ= 11.7218 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -11.8978 ZZZY= 0.0013 XXYY= -134.5553 XXZZ= -105.3101 YYZZ= -89.9779 XXYZ= 0.0007 YYXZ= -2.7739 ZZXY= -0.0010 N-N= 3.336807033990D+02 E-N=-1.389886233890D+03 KE= 3.081125613344D+02 Exact polarizability: 66.064 0.000 64.443 1.571 0.000 61.225 Approx polarizability: 88.249 0.001 83.610 -1.086 0.001 92.315 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815666 0.000001027 0.000350155 2 1 0.000229116 0.000000114 0.000176777 3 6 -0.000142602 0.000125942 0.000000563 4 1 0.000117180 -0.000184385 0.000021326 5 1 0.000012491 0.000015149 -0.000071860 6 6 -0.000162206 0.000041555 0.000033224 7 1 0.000046702 -0.000066750 -0.000087288 8 6 -0.000200421 -0.000000173 0.000041862 9 1 0.000112600 0.000169867 -0.000040652 10 1 -0.000056303 0.000000025 -0.000228458 11 1 0.000284373 -0.000000068 0.000220563 12 6 -0.000162322 -0.000041376 0.000033808 13 1 0.000112749 -0.000169832 -0.000040905 14 1 0.000046352 0.000066844 -0.000087564 15 6 -0.000142204 -0.000126454 0.000000290 16 1 0.000012321 -0.000015290 -0.000071854 17 1 0.000117091 0.000184299 0.000021527 18 8 0.000891185 -0.000001269 -0.000550085 19 1 -0.000300436 0.000000775 0.000278574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891185 RMS 0.000218298 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.6807033990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 333.6807033990 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) = -311.087208645 A.U. after 9 cycles Convg = 0.3485D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 63.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13122 -10.22445 -10.18706 -10.18648 -10.18644 Alpha occ. eigenvalues -- -10.17677 -10.17676 -1.00413 -0.82145 -0.74241 Alpha occ. eigenvalues -- -0.73100 -0.61308 -0.61157 -0.55072 -0.49860 Alpha occ. eigenvalues -- -0.46213 -0.44579 -0.44267 -0.41335 -0.38666 Alpha occ. eigenvalues -- -0.37933 -0.37879 -0.35046 -0.33227 -0.32677 Alpha occ. eigenvalues -- -0.31294 -0.29451 -0.25240 Alpha virt. eigenvalues -- 0.06155 0.09220 0.12288 0.13302 0.13827 Alpha virt. eigenvalues -- 0.15848 0.16505 0.16915 0.17460 0.17926 Alpha virt. eigenvalues -- 0.18826 0.20663 0.22549 0.23062 0.24559 Alpha virt. eigenvalues -- 0.25677 0.26637 0.28716 0.29811 0.51172 Alpha virt. eigenvalues -- 0.52620 0.54066 0.55416 0.56493 0.56995 Alpha virt. eigenvalues -- 0.60859 0.62558 0.63365 0.65013 0.70916 Alpha virt. eigenvalues -- 0.71231 0.71552 0.76145 0.79970 0.83255 Alpha virt. eigenvalues -- 0.84167 0.85468 0.85809 0.86989 0.89170 Alpha virt. eigenvalues -- 0.89498 0.89751 0.91526 0.93860 0.95785 Alpha virt. eigenvalues -- 0.96698 0.98975 0.99068 1.06752 1.08148 Alpha virt. eigenvalues -- 1.15365 1.16575 1.22074 1.26794 1.34763 Alpha virt. eigenvalues -- 1.38313 1.40491 1.53949 1.54058 1.63507 Alpha virt. eigenvalues -- 1.66510 1.66616 1.71562 1.72230 1.75283 Alpha virt. eigenvalues -- 1.80633 1.85263 1.91372 1.92384 1.97662 Alpha virt. eigenvalues -- 1.98271 1.99433 2.00781 2.03045 2.11625 Alpha virt. eigenvalues -- 2.12710 2.21333 2.24695 2.25339 2.31926 Alpha virt. eigenvalues -- 2.32186 2.34816 2.35239 2.38199 2.42120 Alpha virt. eigenvalues -- 2.44926 2.51712 2.59788 2.65750 2.67693 Alpha virt. eigenvalues -- 2.69418 2.72803 2.78055 2.88943 3.81154 Alpha virt. eigenvalues -- 4.12787 4.24977 4.31086 4.54884 4.55027 Alpha virt. eigenvalues -- 4.62715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721814 0.387245 0.356854 -0.031716 -0.029617 -0.027507 2 H 0.387245 0.608861 -0.049145 -0.004017 -0.001910 0.005198 3 C 0.356854 -0.049145 5.124348 0.365693 0.343273 0.365337 4 H -0.031716 -0.004017 0.365693 0.581383 -0.031402 -0.034652 5 H -0.029617 -0.001910 0.343273 -0.031402 0.626846 -0.039116 6 C -0.027507 0.005198 0.365337 -0.034652 -0.039116 5.022994 7 H -0.005707 0.000014 -0.043336 -0.003444 0.006693 0.364954 8 C -0.014198 -0.000024 -0.040650 0.004734 -0.004954 0.379825 9 H 0.004255 -0.000135 -0.031244 -0.002337 -0.004850 0.372027 10 H -0.001258 -0.000065 -0.003677 -0.000033 0.004898 -0.041326 11 H 0.000122 0.000012 0.004653 -0.000153 -0.000035 -0.033336 12 C -0.027505 0.005197 -0.021696 -0.000019 -0.000379 -0.041509 13 H 0.004255 -0.000135 0.000052 0.000011 -0.000020 0.004742 14 H -0.005707 0.000014 -0.000024 -0.000057 0.000050 -0.004001 15 C 0.356845 -0.049151 -0.048716 0.006000 0.000561 -0.021697 16 H -0.029616 -0.001909 0.000560 -0.000160 0.001069 -0.000378 17 H -0.031714 -0.004017 0.005999 -0.000170 -0.000160 -0.000019 18 O 0.271681 -0.042921 -0.050347 0.002051 0.003723 -0.002955 19 H -0.033514 0.007893 -0.008103 -0.000762 0.000026 0.005999 7 8 9 10 11 12 1 C -0.005707 -0.014198 0.004255 -0.001258 0.000122 -0.027505 2 H 0.000014 -0.000024 -0.000135 -0.000065 0.000012 0.005197 3 C -0.043336 -0.040650 -0.031244 -0.003677 0.004653 -0.021696 4 H -0.003444 0.004734 -0.002337 -0.000033 -0.000153 -0.000019 5 H 0.006693 -0.004954 -0.004850 0.004898 -0.000035 -0.000379 6 C 0.364954 0.379825 0.372027 -0.041326 -0.033336 -0.041509 7 H 0.629535 -0.043316 -0.037664 0.006046 -0.004188 -0.004001 8 C -0.043316 5.005899 -0.032958 0.370021 0.367383 0.379826 9 H -0.037664 -0.032958 0.602242 -0.004318 -0.002308 0.004742 10 H 0.006046 0.370021 -0.004318 0.619801 -0.038041 -0.041325 11 H -0.004188 0.367383 -0.002308 -0.038041 0.617087 -0.033336 12 C -0.004001 0.379826 0.004742 -0.041325 -0.033336 5.022985 13 H -0.000021 -0.032958 -0.000154 -0.004318 -0.002308 0.372027 14 H 0.003163 -0.043317 -0.000021 0.006046 -0.004187 0.364956 15 C -0.000024 -0.040649 0.000052 -0.003677 0.004653 0.365336 16 H 0.000050 -0.004955 -0.000020 0.004898 -0.000035 -0.039115 17 H -0.000057 0.004734 0.000011 -0.000033 -0.000153 -0.034650 18 O 0.004328 -0.001129 0.000058 0.000014 -0.000005 -0.002954 19 H 0.005395 -0.001377 -0.000160 0.000050 0.000010 0.005997 13 14 15 16 17 18 1 C 0.004255 -0.005707 0.356845 -0.029616 -0.031714 0.271681 2 H -0.000135 0.000014 -0.049151 -0.001909 -0.004017 -0.042921 3 C 0.000052 -0.000024 -0.048716 0.000560 0.005999 -0.050347 4 H 0.000011 -0.000057 0.006000 -0.000160 -0.000170 0.002051 5 H -0.000020 0.000050 0.000561 0.001069 -0.000160 0.003723 6 C 0.004742 -0.004001 -0.021697 -0.000378 -0.000019 -0.002955 7 H -0.000021 0.003163 -0.000024 0.000050 -0.000057 0.004328 8 C -0.032958 -0.043317 -0.040649 -0.004955 0.004734 -0.001129 9 H -0.000154 -0.000021 0.000052 -0.000020 0.000011 0.000058 10 H -0.004318 0.006046 -0.003677 0.004898 -0.000033 0.000014 11 H -0.002308 -0.004187 0.004653 -0.000035 -0.000153 -0.000005 12 C 0.372027 0.364956 0.365336 -0.039115 -0.034650 -0.002954 13 H 0.602244 -0.037664 -0.031244 -0.004849 -0.002337 0.000058 14 H -0.037664 0.629529 -0.043336 0.006693 -0.003444 0.004331 15 C -0.031244 -0.043336 5.124359 0.343269 0.365693 -0.050356 16 H -0.004849 0.006693 0.343269 0.626854 -0.031403 0.003723 17 H -0.002337 -0.003444 0.365693 -0.031403 0.581380 0.002051 18 O 0.000058 0.004331 -0.050356 0.003723 0.002051 8.255341 19 H -0.000160 0.005391 -0.008099 0.000026 -0.000762 0.232207 19 1 C -0.033514 2 H 0.007893 3 C -0.008103 4 H -0.000762 5 H 0.000026 6 C 0.005999 7 H 0.005395 8 C -0.001377 9 H -0.000160 10 H 0.000050 11 H 0.000010 12 C 0.005997 13 H -0.000160 14 H 0.005391 15 C -0.008099 16 H 0.000026 17 H -0.000762 18 O 0.232207 19 H 0.402172 Mulliken atomic charges: 1 1 C 0.134988 2 H 0.138996 3 C -0.269833 4 H 0.149050 5 H 0.125305 6 C -0.274583 7 H 0.121581 8 C -0.251939 9 H 0.132782 10 H 0.126298 11 H 0.124166 12 C -0.274579 13 H 0.132779 14 H 0.121586 15 C -0.269820 16 H 0.125299 17 H 0.149050 18 O -0.628898 19 H 0.387772 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.273983 2 H 0.000000 3 C 0.004522 4 H 0.000000 5 H 0.000000 6 C -0.020220 7 H 0.000000 8 C -0.001475 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.020214 13 H 0.000000 14 H 0.000000 15 C 0.004530 16 H 0.000000 17 H 0.000000 18 O -0.241126 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.489871 2 H -0.065525 3 C 0.054271 4 H -0.042592 5 H -0.046600 6 C 0.108750 7 H -0.053985 8 C 0.119004 9 H -0.057017 10 H -0.054431 11 H -0.067600 12 C 0.108748 13 H -0.057018 14 H -0.053975 15 C 0.054269 16 H -0.046605 17 H -0.042590 18 O -0.580970 19 H 0.233998 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.424346 2 H 0.000000 3 C -0.034922 4 H 0.000000 5 H 0.000000 6 C -0.002252 7 H 0.000000 8 C -0.003027 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.002246 13 H 0.000000 14 H 0.000000 15 C -0.034927 16 H 0.000000 17 H 0.000000 18 O -0.346973 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 749.8974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4568 Y= -0.0003 Z= 0.2694 Tot= 1.4815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9451 YY= -44.5517 ZZ= -42.4285 XY= -0.0002 XZ= 2.0333 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3033 YY= 1.0900 ZZ= 3.2133 XY= -0.0002 XZ= 2.0333 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8358 YYY= -0.0001 ZZZ= -8.0680 XYY= 2.7960 XXY= -0.0002 XXZ= 5.6402 XZZ= 3.6588 YZZ= -0.0009 YYZ= -0.7850 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.6237 YYYY= -355.1889 ZZZZ= -152.9008 XXXY= 0.0001 XXXZ= 11.3088 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -11.6329 ZZZY= 0.0013 XXYY= -135.3303 XXZZ= -105.3937 YYZZ= -89.9893 XXYZ= 0.0008 YYXZ= -2.6014 ZZXY= -0.0010 N-N= 3.336807033990D+02 E-N=-1.389842073242D+03 KE= 3.081126248115D+02 Exact polarizability: 66.153 0.000 64.462 1.544 0.000 61.320 Approx polarizability: 88.408 0.001 83.624 -1.128 0.001 92.506 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931590 0.000000954 -0.000599813 2 1 -0.000312165 0.000000124 -0.000120632 3 6 0.000045960 -0.000117438 0.000014656 4 1 -0.000108752 0.000140408 0.000019996 5 1 -0.000025964 -0.000060560 0.000039073 6 6 0.000182547 0.000007125 -0.000017681 7 1 0.000017376 0.000041940 0.000095951 8 6 0.000228886 -0.000000183 -0.000093018 9 1 -0.000103858 -0.000161524 -0.000006208 10 1 -0.000013538 0.000000031 0.000171667 11 1 -0.000270355 -0.000000070 -0.000272543 12 6 0.000182445 -0.000006964 -0.000017062 13 1 -0.000103711 0.000161568 -0.000006483 14 1 0.000017070 -0.000041849 0.000095641 15 6 0.000046326 0.000116942 0.000014363 16 1 -0.000026142 0.000060421 0.000039077 17 1 -0.000108839 -0.000140492 0.000020199 18 8 -0.000935660 -0.000001133 0.000804033 19 1 0.000356785 0.000000699 -0.000181216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935660 RMS 0.000248898 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.6807033990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 333.6807033804 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) = -311.088525091 A.U. after 8 cycles Convg = 0.6449D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 3.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 63.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13444 -10.22668 -10.18696 -10.18266 -10.18114 Alpha occ. eigenvalues -- -10.18011 -10.17430 -1.00722 -0.82001 -0.74138 Alpha occ. eigenvalues -- -0.73047 -0.61241 -0.61067 -0.55011 -0.49863 Alpha occ. eigenvalues -- -0.46109 -0.44587 -0.44256 -0.41247 -0.38603 Alpha occ. eigenvalues -- -0.37842 -0.37787 -0.34965 -0.33291 -0.32445 Alpha occ. eigenvalues -- -0.31206 -0.29481 -0.25489 Alpha virt. eigenvalues -- 0.06185 0.09276 0.12372 0.13538 0.13936 Alpha virt. eigenvalues -- 0.16101 0.16572 0.17019 0.17513 0.18099 Alpha virt. eigenvalues -- 0.18973 0.20683 0.22415 0.23174 0.24735 Alpha virt. eigenvalues -- 0.25756 0.26828 0.28698 0.29852 0.51345 Alpha virt. eigenvalues -- 0.52786 0.54309 0.55575 0.56495 0.56920 Alpha virt. eigenvalues -- 0.60831 0.62501 0.63441 0.65264 0.70934 Alpha virt. eigenvalues -- 0.71382 0.71743 0.76149 0.80016 0.83208 Alpha virt. eigenvalues -- 0.84237 0.85567 0.85759 0.87009 0.89124 Alpha virt. eigenvalues -- 0.89719 0.89834 0.91621 0.94142 0.95777 Alpha virt. eigenvalues -- 0.96919 0.99059 0.99165 1.06502 1.07931 Alpha virt. eigenvalues -- 1.15358 1.16603 1.21942 1.26809 1.34833 Alpha virt. eigenvalues -- 1.38368 1.40423 1.54073 1.54162 1.63483 Alpha virt. eigenvalues -- 1.66361 1.66700 1.71603 1.72300 1.75157 Alpha virt. eigenvalues -- 1.80557 1.85231 1.91515 1.92434 1.97776 Alpha virt. eigenvalues -- 1.98297 1.99562 2.00850 2.03175 2.11675 Alpha virt. eigenvalues -- 2.12810 2.21167 2.24669 2.25406 2.31930 Alpha virt. eigenvalues -- 2.32270 2.34924 2.35394 2.38461 2.42157 Alpha virt. eigenvalues -- 2.44863 2.51527 2.59887 2.65865 2.67717 Alpha virt. eigenvalues -- 2.69512 2.72846 2.78082 2.88638 3.80793 Alpha virt. eigenvalues -- 4.12963 4.25088 4.31173 4.54867 4.55339 Alpha virt. eigenvalues -- 4.62641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.724012 0.385288 0.360350 -0.032188 -0.030327 -0.027911 2 H 0.385288 0.620229 -0.048840 -0.004018 -0.001953 0.005181 3 C 0.360350 -0.048840 5.117330 0.366563 0.344902 0.366150 4 H -0.032188 -0.004018 0.366563 0.577101 -0.030914 -0.033934 5 H -0.030327 -0.001953 0.344902 -0.030914 0.621566 -0.038544 6 C -0.027911 0.005181 0.366150 -0.033934 -0.038544 5.018271 7 H -0.005981 0.000006 -0.043678 -0.003429 0.006613 0.365402 8 C -0.014168 -0.000027 -0.040713 0.004706 -0.004869 0.379968 9 H 0.004233 -0.000134 -0.030626 -0.002317 -0.004744 0.375428 10 H -0.001252 -0.000065 -0.003678 -0.000032 0.004861 -0.040894 11 H 0.000131 0.000012 0.004613 -0.000150 -0.000034 -0.032596 12 C -0.027897 0.005206 -0.021481 -0.000009 -0.000375 -0.041639 13 H 0.004290 -0.000139 0.000046 0.000011 -0.000021 0.004743 14 H -0.005787 0.000012 -0.000030 -0.000056 0.000053 -0.003956 15 C 0.356668 -0.050194 -0.048699 0.005972 0.000393 -0.021508 16 H -0.029318 -0.001898 0.000487 -0.000157 0.001106 -0.000406 17 H -0.032457 -0.004064 0.006064 -0.000174 -0.000163 -0.000029 18 O 0.270361 -0.043653 -0.050464 0.001897 0.003711 -0.002892 19 H -0.033819 0.007953 -0.007799 -0.000752 0.000032 0.006110 7 8 9 10 11 12 1 C -0.005981 -0.014168 0.004233 -0.001252 0.000131 -0.027897 2 H 0.000006 -0.000027 -0.000134 -0.000065 0.000012 0.005206 3 C -0.043678 -0.040713 -0.030626 -0.003678 0.004613 -0.021481 4 H -0.003429 0.004706 -0.002317 -0.000032 -0.000150 -0.000009 5 H 0.006613 -0.004869 -0.004744 0.004861 -0.000034 -0.000375 6 C 0.365402 0.379968 0.375428 -0.040894 -0.032596 -0.041639 7 H 0.628313 -0.043522 -0.036185 0.005973 -0.004120 -0.004228 8 C -0.043522 5.001463 -0.032068 0.371587 0.369819 0.379845 9 H -0.036185 -0.032068 0.581539 -0.004227 -0.002291 0.004691 10 H 0.005973 0.371587 -0.004227 0.612560 -0.036676 -0.041781 11 H -0.004120 0.369819 -0.002291 -0.036676 0.603914 -0.033388 12 C -0.004228 0.379845 0.004691 -0.041781 -0.033388 5.024747 13 H -0.000021 -0.032490 -0.000150 -0.004298 -0.002305 0.371148 14 H 0.003215 -0.042766 -0.000023 0.006022 -0.004181 0.363881 15 C 0.000012 -0.040702 0.000062 -0.003836 0.004637 0.365890 16 H 0.000055 -0.004714 -0.000021 0.004850 -0.000036 -0.038466 17 H -0.000057 0.004779 0.000011 -0.000031 -0.000155 -0.035348 18 O 0.004163 -0.001119 0.000058 0.000013 -0.000005 -0.002908 19 H 0.005553 -0.001397 -0.000164 0.000054 0.000010 0.005930 13 14 15 16 17 18 1 C 0.004290 -0.005787 0.356668 -0.029318 -0.032457 0.270361 2 H -0.000139 0.000012 -0.050194 -0.001898 -0.004064 -0.043653 3 C 0.000046 -0.000030 -0.048699 0.000487 0.006064 -0.050464 4 H 0.000011 -0.000056 0.005972 -0.000157 -0.000174 0.001897 5 H -0.000021 0.000053 0.000393 0.001106 -0.000163 0.003711 6 C 0.004743 -0.003956 -0.021508 -0.000406 -0.000029 -0.002892 7 H -0.000021 0.003215 0.000012 0.000055 -0.000057 0.004163 8 C -0.032490 -0.042766 -0.040702 -0.004714 0.004779 -0.001119 9 H -0.000150 -0.000023 0.000062 -0.000021 0.000011 0.000058 10 H -0.004298 0.006022 -0.003836 0.004850 -0.000031 0.000013 11 H -0.002305 -0.004181 0.004637 -0.000036 -0.000155 -0.000005 12 C 0.371148 0.363881 0.365890 -0.038466 -0.035348 -0.002908 13 H 0.606933 -0.038337 -0.031827 -0.004906 -0.002348 0.000059 14 H -0.038337 0.634846 -0.044072 0.006742 -0.003492 0.004274 15 C -0.031827 -0.044072 5.129015 0.343130 0.361622 -0.050546 16 H -0.004906 0.006742 0.343130 0.626892 -0.032653 0.003733 17 H -0.002348 -0.003492 0.361622 -0.032653 0.602079 0.002180 18 O 0.000059 0.004274 -0.050546 0.003733 0.002180 8.262761 19 H -0.000166 0.005523 -0.007930 0.000029 -0.000765 0.232842 19 1 C -0.033819 2 H 0.007953 3 C -0.007799 4 H -0.000752 5 H 0.000032 6 C 0.006110 7 H 0.005553 8 C -0.001397 9 H -0.000164 10 H 0.000054 11 H 0.000010 12 C 0.005930 13 H -0.000166 14 H 0.005523 15 C -0.007930 16 H 0.000029 17 H -0.000765 18 O 0.232842 19 H 0.399739 Mulliken atomic charges: 1 1 C 0.135769 2 H 0.131097 3 C -0.270496 4 H 0.151879 5 H 0.128705 6 C -0.276945 7 H 0.121916 8 C -0.253611 9 H 0.146927 10 H 0.130850 11 H 0.132802 12 C -0.273819 13 H 0.129779 14 H 0.118131 15 C -0.268087 16 H 0.125550 17 H 0.134999 18 O -0.634464 19 H 0.389017 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.266866 2 H 0.000000 3 C 0.010088 4 H 0.000000 5 H 0.000000 6 C -0.008102 7 H 0.000000 8 C 0.010041 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.025909 13 H 0.000000 14 H 0.000000 15 C -0.007537 16 H 0.000000 17 H 0.000000 18 O -0.245447 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.492399 2 H -0.072883 3 C 0.053398 4 H -0.039946 5 H -0.043470 6 C 0.105226 7 H -0.053528 8 C 0.114996 9 H -0.044146 10 H -0.050209 11 H -0.059201 12 C 0.110939 13 H -0.060153 14 H -0.057147 15 C 0.057769 16 H -0.047193 17 H -0.055111 18 O -0.588367 19 H 0.236626 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.419515 2 H 0.000000 3 C -0.030017 4 H 0.000000 5 H 0.000000 6 C 0.007553 7 H 0.000000 8 C 0.005586 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.006360 13 H 0.000000 14 H 0.000000 15 C -0.044535 16 H 0.000000 17 H 0.000000 18 O -0.351741 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 749.7869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7744 Y= -0.3098 Z= 0.2619 Tot= 1.8202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8060 YY= -44.5442 ZZ= -42.4266 XY= 0.0814 XZ= 2.0136 YZ= -0.0373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= 1.0480 ZZ= 3.1657 XY= 0.0814 XZ= 2.0136 YZ= -0.0373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7970 YYY= -1.9252 ZZZ= -8.0546 XYY= 2.1406 XXY= -0.6758 XXZ= 5.4539 XZZ= 3.2926 YZZ= -0.2756 YYZ= -0.8037 XYZ= -0.0633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.8373 YYYY= -355.1437 ZZZZ= -152.8537 XXXY= 0.5140 XXXZ= 11.5212 YYYX= 0.5800 YYYZ= -0.2793 ZZZX= -11.7638 ZZZY= -0.0942 XXYY= -134.9470 XXZZ= -105.3481 YYZZ= -89.9845 XXYZ= -0.0161 YYXZ= -2.6877 ZZXY= 0.0308 N-N= 3.336807033804D+02 E-N=-1.389864143882D+03 KE= 3.081125974082D+02 Exact polarizability: 66.105 -0.009 64.456 1.556 0.014 61.271 Approx polarizability: 88.323 -0.015 83.625 -1.110 0.025 92.408 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069464 -0.000822734 -0.000121314 2 1 -0.000054039 0.000002834 0.000023666 3 6 -0.000017045 -0.000004028 0.000079578 4 1 -0.000174023 0.000206031 0.000095589 5 1 0.000055492 -0.000098075 -0.000057149 6 6 0.000049259 -0.000129631 -0.000061674 7 1 -0.000059081 -0.000067141 0.000050000 8 6 0.000002139 -0.000163923 -0.000028530 9 1 0.000189951 0.000267609 -0.000081424 10 1 -0.000028453 0.000027273 -0.000029999 11 1 0.000021610 0.000010568 -0.000021920 12 6 -0.000012901 -0.000184303 0.000078302 13 1 -0.000178796 0.000280797 0.000035021 14 1 0.000117102 -0.000037964 -0.000042153 15 6 -0.000095769 -0.000016690 -0.000065614 16 1 -0.000063801 -0.000050071 0.000025260 17 1 0.000180416 0.000269484 -0.000055313 18 8 -0.000033877 0.001123774 0.000127970 19 1 0.000032351 -0.000613811 0.000049705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123774 RMS 0.000227209 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.6807033990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 333.6807034177 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) = -311.088524690 A.U. after 8 cycles Convg = 0.6521D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 63.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13444 -10.22668 -10.18696 -10.18266 -10.18113 Alpha occ. eigenvalues -- -10.18011 -10.17430 -1.00722 -0.82001 -0.74138 Alpha occ. eigenvalues -- -0.73047 -0.61241 -0.61067 -0.55011 -0.49863 Alpha occ. eigenvalues -- -0.46109 -0.44587 -0.44256 -0.41247 -0.38603 Alpha occ. eigenvalues -- -0.37842 -0.37787 -0.34965 -0.33291 -0.32445 Alpha occ. eigenvalues -- -0.31206 -0.29481 -0.25489 Alpha virt. eigenvalues -- 0.06185 0.09276 0.12372 0.13538 0.13936 Alpha virt. eigenvalues -- 0.16101 0.16572 0.17019 0.17514 0.18099 Alpha virt. eigenvalues -- 0.18973 0.20683 0.22415 0.23174 0.24735 Alpha virt. eigenvalues -- 0.25756 0.26828 0.28699 0.29851 0.51345 Alpha virt. eigenvalues -- 0.52786 0.54309 0.55575 0.56495 0.56920 Alpha virt. eigenvalues -- 0.60831 0.62501 0.63441 0.65264 0.70934 Alpha virt. eigenvalues -- 0.71382 0.71743 0.76149 0.80016 0.83208 Alpha virt. eigenvalues -- 0.84237 0.85566 0.85760 0.87009 0.89124 Alpha virt. eigenvalues -- 0.89719 0.89835 0.91621 0.94142 0.95777 Alpha virt. eigenvalues -- 0.96919 0.99059 0.99165 1.06502 1.07931 Alpha virt. eigenvalues -- 1.15358 1.16603 1.21942 1.26809 1.34833 Alpha virt. eigenvalues -- 1.38368 1.40423 1.54073 1.54162 1.63483 Alpha virt. eigenvalues -- 1.66358 1.66703 1.71603 1.72300 1.75157 Alpha virt. eigenvalues -- 1.80557 1.85231 1.91515 1.92434 1.97776 Alpha virt. eigenvalues -- 1.98297 1.99562 2.00850 2.03175 2.11675 Alpha virt. eigenvalues -- 2.12810 2.21167 2.24669 2.25406 2.31929 Alpha virt. eigenvalues -- 2.32271 2.34924 2.35394 2.38461 2.42157 Alpha virt. eigenvalues -- 2.44863 2.51527 2.59887 2.65865 2.67717 Alpha virt. eigenvalues -- 2.69512 2.72846 2.78082 2.88638 3.80793 Alpha virt. eigenvalues -- 4.12963 4.25088 4.31173 4.54867 4.55340 Alpha virt. eigenvalues -- 4.62641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.724013 0.385288 0.356677 -0.032458 -0.029319 -0.027898 2 H 0.385288 0.620229 -0.050188 -0.004065 -0.001899 0.005207 3 C 0.356677 -0.050188 5.129003 0.361622 0.343134 0.365890 4 H -0.032458 -0.004065 0.361622 0.602082 -0.032652 -0.035350 5 H -0.029319 -0.001899 0.343134 -0.032652 0.626883 -0.038466 6 C -0.027898 0.005207 0.365890 -0.035350 -0.038466 5.024757 7 H -0.005786 0.000012 -0.044071 -0.003492 0.006742 0.363879 8 C -0.014168 -0.000027 -0.040703 0.004780 -0.004714 0.379844 9 H 0.004290 -0.000139 -0.031827 -0.002348 -0.004906 0.371148 10 H -0.001252 -0.000065 -0.003836 -0.000031 0.004850 -0.041781 11 H 0.000131 0.000012 0.004637 -0.000155 -0.000036 -0.033388 12 C -0.027909 0.005181 -0.021506 -0.000029 -0.000407 -0.041639 13 H 0.004233 -0.000134 0.000062 0.000011 -0.000021 0.004691 14 H -0.005981 0.000006 0.000012 -0.000057 0.000054 -0.004227 15 C 0.360341 -0.048846 -0.048699 0.006064 0.000488 -0.021482 16 H -0.030326 -0.001951 0.000393 -0.000163 0.001106 -0.000375 17 H -0.032186 -0.004017 0.005972 -0.000174 -0.000157 -0.000008 18 O 0.270361 -0.043653 -0.050537 0.002180 0.003733 -0.002909 19 H -0.033819 0.007953 -0.007935 -0.000765 0.000029 0.005932 7 8 9 10 11 12 1 C -0.005786 -0.014168 0.004290 -0.001252 0.000131 -0.027909 2 H 0.000012 -0.000027 -0.000139 -0.000065 0.000012 0.005181 3 C -0.044071 -0.040703 -0.031827 -0.003836 0.004637 -0.021506 4 H -0.003492 0.004780 -0.002348 -0.000031 -0.000155 -0.000029 5 H 0.006742 -0.004714 -0.004906 0.004850 -0.000036 -0.000407 6 C 0.363879 0.379844 0.371148 -0.041781 -0.033388 -0.041639 7 H 0.634852 -0.042765 -0.038337 0.006022 -0.004182 -0.003956 8 C -0.042765 5.001463 -0.032490 0.371587 0.369819 0.379969 9 H -0.038337 -0.032490 0.606930 -0.004298 -0.002305 0.004743 10 H 0.006022 0.371587 -0.004298 0.612560 -0.036676 -0.040894 11 H -0.004182 0.369819 -0.002305 -0.036676 0.603914 -0.032596 12 C -0.003956 0.379969 0.004743 -0.040894 -0.032596 5.018261 13 H -0.000023 -0.032068 -0.000150 -0.004227 -0.002291 0.375428 14 H 0.003215 -0.043523 -0.000021 0.005973 -0.004120 0.365405 15 C -0.000030 -0.040712 0.000046 -0.003678 0.004613 0.366150 16 H 0.000053 -0.004870 -0.000021 0.004861 -0.000034 -0.038543 17 H -0.000056 0.004706 0.000011 -0.000032 -0.000150 -0.033933 18 O 0.004271 -0.001119 0.000059 0.000013 -0.000005 -0.002892 19 H 0.005526 -0.001397 -0.000167 0.000054 0.000010 0.006108 13 14 15 16 17 18 1 C 0.004233 -0.005981 0.360341 -0.030326 -0.032186 0.270361 2 H -0.000134 0.000006 -0.048846 -0.001951 -0.004017 -0.043653 3 C 0.000062 0.000012 -0.048699 0.000393 0.005972 -0.050537 4 H 0.000011 -0.000057 0.006064 -0.000163 -0.000174 0.002180 5 H -0.000021 0.000054 0.000488 0.001106 -0.000157 0.003733 6 C 0.004691 -0.004227 -0.021482 -0.000375 -0.000008 -0.002909 7 H -0.000023 0.003215 -0.000030 0.000053 -0.000056 0.004271 8 C -0.032068 -0.043523 -0.040712 -0.004870 0.004706 -0.001119 9 H -0.000150 -0.000021 0.000046 -0.000021 0.000011 0.000059 10 H -0.004227 0.005973 -0.003678 0.004861 -0.000032 0.000013 11 H -0.002291 -0.004120 0.004613 -0.000034 -0.000150 -0.000005 12 C 0.375428 0.365405 0.366150 -0.038543 -0.033933 -0.002892 13 H 0.581541 -0.036185 -0.030626 -0.004744 -0.002317 0.000057 14 H -0.036185 0.628307 -0.043679 0.006613 -0.003429 0.004166 15 C -0.030626 -0.043679 5.117341 0.344898 0.366562 -0.050474 16 H -0.004744 0.006613 0.344898 0.621574 -0.030914 0.003711 17 H -0.002317 -0.003429 0.366562 -0.030914 0.577099 0.001897 18 O 0.000057 0.004166 -0.050474 0.003711 0.001897 8.262761 19 H -0.000164 0.005550 -0.007795 0.000032 -0.000752 0.232842 19 1 C -0.033819 2 H 0.007953 3 C -0.007935 4 H -0.000765 5 H 0.000029 6 C 0.005932 7 H 0.005526 8 C -0.001397 9 H -0.000167 10 H 0.000054 11 H 0.000010 12 C 0.006108 13 H -0.000164 14 H 0.005550 15 C -0.007795 16 H 0.000032 17 H -0.000752 18 O 0.232842 19 H 0.399741 Mulliken atomic charges: 1 1 C 0.135769 2 H 0.131097 3 C -0.268100 4 H 0.134999 5 H 0.125556 6 C -0.273822 7 H 0.118126 8 C -0.253611 9 H 0.129782 10 H 0.130850 11 H 0.132802 12 C -0.276942 13 H 0.146924 14 H 0.121921 15 C -0.270483 16 H 0.128699 17 H 0.151879 18 O -0.634463 19 H 0.389016 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.266866 2 H 0.000000 3 C -0.007545 4 H 0.000000 5 H 0.000000 6 C -0.025914 7 H 0.000000 8 C 0.010041 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008096 13 H 0.000000 14 H 0.000000 15 C 0.010096 16 H 0.000000 17 H 0.000000 18 O -0.245447 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.492398 2 H -0.072883 3 C 0.057771 4 H -0.055113 5 H -0.047187 6 C 0.110942 7 H -0.057156 8 C 0.114996 9 H -0.060152 10 H -0.050209 11 H -0.059201 12 C 0.105224 13 H -0.044147 14 H -0.053519 15 C 0.053397 16 H -0.043475 17 H -0.039944 18 O -0.588366 19 H 0.236625 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.419515 2 H 0.000000 3 C -0.044530 4 H 0.000000 5 H 0.000000 6 C -0.006366 7 H 0.000000 8 C 0.005586 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.007559 13 H 0.000000 14 H 0.000000 15 C -0.030022 16 H 0.000000 17 H 0.000000 18 O -0.351741 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 749.7869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7744 Y= 0.3093 Z= 0.2619 Tot= 1.8201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8060 YY= -44.5442 ZZ= -42.4266 XY= -0.0819 XZ= 2.0136 YZ= 0.0381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= 1.0480 ZZ= 3.1657 XY= -0.0819 XZ= 2.0136 YZ= 0.0381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7970 YYY= 1.9250 ZZZ= -8.0546 XYY= 2.1406 XXY= 0.6753 XXZ= 5.4539 XZZ= 3.2926 YZZ= 0.2738 YYZ= -0.8037 XYZ= 0.0645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.8372 YYYY= -355.1437 ZZZZ= -152.8538 XXXY= -0.5138 XXXZ= 11.5212 YYYX= -0.5798 YYYZ= 0.2792 ZZZX= -11.7638 ZZZY= 0.0968 XXYY= -134.9470 XXZZ= -105.3481 YYZZ= -89.9845 XXYZ= 0.0176 YYXZ= -2.6877 ZZXY= -0.0328 N-N= 3.336807034177D+02 E-N=-1.389864142729D+03 KE= 3.081125979023D+02 Exact polarizability: 66.105 0.010 64.456 1.556 -0.013 61.271 Approx polarizability: 88.323 0.016 83.625 -1.110 -0.024 92.408 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069365 0.000824714 -0.000121241 2 1 -0.000054032 -0.000002596 0.000023659 3 6 -0.000096144 0.000016211 -0.000065325 4 1 0.000180505 -0.000269579 -0.000055519 5 1 -0.000063624 0.000049938 0.000025247 6 6 -0.000012798 0.000184463 0.000077699 7 1 0.000117428 0.000038054 -0.000041868 8 6 0.000002134 0.000163568 -0.000028528 9 1 -0.000178940 -0.000280750 0.000035295 10 1 -0.000028451 -0.000027217 -0.000030001 11 1 0.000021611 -0.000010707 -0.000021920 12 6 0.000049144 0.000129810 -0.000061074 13 1 0.000190102 -0.000267577 -0.000081678 14 1 -0.000059410 0.000067237 0.000049699 15 6 -0.000016657 0.000003500 0.000079298 16 1 0.000055321 0.000097928 -0.000057150 17 1 -0.000174109 -0.000206106 0.000095787 18 8 -0.000033681 -0.001126176 0.000127992 19 1 0.000032236 0.000615285 0.000049629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126176 RMS 0.000227615 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.6807033990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 333.6807033990 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) = -311.088324503 A.U. after 9 cycles Convg = 0.3601D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 63.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13334 -10.22776 -10.18358 -10.18356 -10.18255 Alpha occ. eigenvalues -- -10.17861 -10.17860 -1.00628 -0.82020 -0.74187 Alpha occ. eigenvalues -- -0.73095 -0.61255 -0.61107 -0.55017 -0.49894 Alpha occ. eigenvalues -- -0.46082 -0.44578 -0.44387 -0.41237 -0.38624 Alpha occ. eigenvalues -- -0.37881 -0.37867 -0.34976 -0.33253 -0.32465 Alpha occ. eigenvalues -- -0.31230 -0.29522 -0.25446 Alpha virt. eigenvalues -- 0.06392 0.09135 0.12457 0.13519 0.13801 Alpha virt. eigenvalues -- 0.16008 0.16544 0.16942 0.17523 0.17946 Alpha virt. eigenvalues -- 0.18777 0.20740 0.22358 0.23085 0.24787 Alpha virt. eigenvalues -- 0.25682 0.26797 0.28712 0.29754 0.51333 Alpha virt. eigenvalues -- 0.52740 0.54321 0.55559 0.56403 0.56867 Alpha virt. eigenvalues -- 0.60728 0.62407 0.63440 0.65263 0.70874 Alpha virt. eigenvalues -- 0.71346 0.71761 0.76056 0.79984 0.83316 Alpha virt. eigenvalues -- 0.84184 0.85631 0.85761 0.86936 0.89080 Alpha virt. eigenvalues -- 0.89696 0.89710 0.91549 0.94102 0.95824 Alpha virt. eigenvalues -- 0.96762 0.99050 0.99125 1.06605 1.08089 Alpha virt. eigenvalues -- 1.15348 1.16575 1.22034 1.26804 1.34780 Alpha virt. eigenvalues -- 1.38325 1.40410 1.54065 1.54138 1.63468 Alpha virt. eigenvalues -- 1.66419 1.66655 1.71558 1.72241 1.75108 Alpha virt. eigenvalues -- 1.80592 1.85167 1.91504 1.92436 1.97791 Alpha virt. eigenvalues -- 1.98262 1.99552 2.00799 2.03140 2.11644 Alpha virt. eigenvalues -- 2.12765 2.21122 2.24636 2.25319 2.31894 Alpha virt. eigenvalues -- 2.32237 2.34934 2.35384 2.38466 2.42119 Alpha virt. eigenvalues -- 2.44898 2.51524 2.59884 2.65841 2.67660 Alpha virt. eigenvalues -- 2.69471 2.72803 2.78015 2.88675 3.80908 Alpha virt. eigenvalues -- 4.12952 4.25043 4.31120 4.55068 4.55071 Alpha virt. eigenvalues -- 4.62563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721086 0.383857 0.357635 -0.032085 -0.030133 -0.027682 2 H 0.383857 0.629910 -0.050330 -0.004077 -0.001875 0.005230 3 C 0.357635 -0.050330 5.127953 0.364449 0.340456 0.365997 4 H -0.032085 -0.004077 0.364449 0.588303 -0.032574 -0.034240 5 H -0.030133 -0.001875 0.340456 -0.032574 0.637873 -0.038852 6 C -0.027682 0.005230 0.365997 -0.034240 -0.038852 5.019090 7 H -0.005774 0.000013 -0.043496 -0.003445 0.006691 0.367279 8 C -0.014177 -0.000024 -0.040929 0.004744 -0.004899 0.380017 9 H 0.004274 -0.000139 -0.031597 -0.002336 -0.004858 0.372991 10 H -0.001263 -0.000067 -0.003918 -0.000034 0.005017 -0.041924 11 H 0.000124 0.000012 0.004612 -0.000150 -0.000038 -0.032482 12 C -0.027680 0.005229 -0.021528 -0.000032 -0.000381 -0.041341 13 H 0.004274 -0.000139 0.000065 0.000011 -0.000021 0.004714 14 H -0.005774 0.000013 -0.000020 -0.000055 0.000054 -0.003987 15 C 0.357626 -0.050337 -0.049022 0.006039 0.000433 -0.021529 16 H -0.030132 -0.001873 0.000432 -0.000167 0.001141 -0.000381 17 H -0.032083 -0.004077 0.006039 -0.000173 -0.000167 -0.000032 18 O 0.273084 -0.044017 -0.050672 0.002038 0.003783 -0.002833 19 H -0.033593 0.007954 -0.007812 -0.000761 0.000037 0.006019 7 8 9 10 11 12 1 C -0.005774 -0.014177 0.004274 -0.001263 0.000124 -0.027680 2 H 0.000013 -0.000024 -0.000139 -0.000067 0.000012 0.005229 3 C -0.043496 -0.040929 -0.031597 -0.003918 0.004612 -0.021528 4 H -0.003445 0.004744 -0.002336 -0.000034 -0.000150 -0.000032 5 H 0.006691 -0.004899 -0.004858 0.005017 -0.000038 -0.000381 6 C 0.367279 0.380017 0.372991 -0.041924 -0.032482 -0.041341 7 H 0.618662 -0.042537 -0.036412 0.005984 -0.004105 -0.003988 8 C -0.042537 5.001759 -0.032464 0.369318 0.371383 0.380019 9 H -0.036412 -0.032464 0.595430 -0.004280 -0.002293 0.004714 10 H 0.005984 0.369318 -0.004280 0.624157 -0.036962 -0.041923 11 H -0.004105 0.371383 -0.002293 -0.036962 0.595864 -0.032482 12 C -0.003988 0.380019 0.004714 -0.041923 -0.032482 5.019081 13 H -0.000019 -0.032464 -0.000151 -0.004280 -0.002294 0.372991 14 H 0.003106 -0.042537 -0.000019 0.005984 -0.004105 0.367281 15 C -0.000020 -0.040928 0.000065 -0.003918 0.004612 0.365997 16 H 0.000054 -0.004900 -0.000021 0.005017 -0.000038 -0.038851 17 H -0.000055 0.004744 0.000011 -0.000034 -0.000150 -0.034238 18 O 0.004202 -0.001131 0.000059 0.000013 -0.000005 -0.002832 19 H 0.005467 -0.001405 -0.000162 0.000054 0.000009 0.006016 13 14 15 16 17 18 1 C 0.004274 -0.005774 0.357626 -0.030132 -0.032083 0.273084 2 H -0.000139 0.000013 -0.050337 -0.001873 -0.004077 -0.044017 3 C 0.000065 -0.000020 -0.049022 0.000432 0.006039 -0.050672 4 H 0.000011 -0.000055 0.006039 -0.000167 -0.000173 0.002038 5 H -0.000021 0.000054 0.000433 0.001141 -0.000167 0.003783 6 C 0.004714 -0.003987 -0.021529 -0.000381 -0.000032 -0.002833 7 H -0.000019 0.003106 -0.000020 0.000054 -0.000055 0.004202 8 C -0.032464 -0.042537 -0.040928 -0.004900 0.004744 -0.001131 9 H -0.000151 -0.000019 0.000065 -0.000021 0.000011 0.000059 10 H -0.004280 0.005984 -0.003918 0.005017 -0.000034 0.000013 11 H -0.002294 -0.004105 0.004612 -0.000038 -0.000150 -0.000005 12 C 0.372991 0.367281 0.365997 -0.038851 -0.034238 -0.002832 13 H 0.595432 -0.036412 -0.031597 -0.004858 -0.002336 0.000059 14 H -0.036412 0.618656 -0.043496 0.006691 -0.003445 0.004205 15 C -0.031597 -0.043496 5.127965 0.340451 0.364448 -0.050682 16 H -0.004858 0.006691 0.340451 0.637881 -0.032575 0.003783 17 H -0.002336 -0.003445 0.364448 -0.032575 0.588300 0.002038 18 O 0.000059 0.004205 -0.050682 0.003783 0.002038 8.256768 19 H -0.000161 0.005464 -0.007808 0.000036 -0.000761 0.234190 19 1 C -0.033593 2 H 0.007954 3 C -0.007812 4 H -0.000761 5 H 0.000037 6 C 0.006019 7 H 0.005467 8 C -0.001405 9 H -0.000162 10 H 0.000054 11 H 0.000009 12 C 0.006016 13 H -0.000161 14 H 0.005464 15 C -0.007808 16 H 0.000036 17 H -0.000761 18 O 0.234190 19 H 0.394441 Mulliken atomic charges: 1 1 C 0.138416 2 H 0.124736 3 C -0.268313 4 H 0.144546 5 H 0.118316 6 C -0.276054 7 H 0.128394 8 C -0.253590 9 H 0.137188 10 H 0.123058 11 H 0.138489 12 C -0.276050 13 H 0.137185 14 H 0.128398 15 C -0.268300 16 H 0.118311 17 H 0.144546 18 O -0.632050 19 H 0.392776 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.263152 2 H 0.000000 3 C -0.005452 4 H 0.000000 5 H 0.000000 6 C -0.010473 7 H 0.000000 8 C 0.007957 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.010467 13 H 0.000000 14 H 0.000000 15 C -0.005444 16 H 0.000000 17 H 0.000000 18 O -0.239274 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.494057 2 H -0.078242 3 C 0.057622 4 H -0.047322 5 H -0.052484 6 C 0.105624 7 H -0.048757 8 C 0.116215 9 H -0.052422 10 H -0.056115 11 H -0.054734 12 C 0.105622 13 H -0.052422 14 H -0.048747 15 C 0.057620 16 H -0.052489 17 H -0.047320 18 O -0.586918 19 H 0.241211 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.415815 2 H 0.000000 3 C -0.042184 4 H 0.000000 5 H 0.000000 6 C 0.004446 7 H 0.000000 8 C 0.005366 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.004452 13 H 0.000000 14 H 0.000000 15 C -0.042189 16 H 0.000000 17 H 0.000000 18 O -0.345707 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 749.8279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7818 Y= -0.0003 Z= -0.0325 Tot= 1.7821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8002 YY= -44.5512 ZZ= -42.4805 XY= -0.0002 XZ= 2.0604 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1895 YY= 1.0594 ZZ= 3.1301 XY= -0.0002 XZ= 2.0604 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9380 YYY= -0.0001 ZZZ= -9.1191 XYY= 2.1316 XXY= -0.0003 XXZ= 4.8319 XZZ= 3.2480 YZZ= -0.0009 YYZ= -1.2868 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.6283 YYYY= -355.1752 ZZZZ= -153.2882 XXXY= 0.0001 XXXZ= 11.8361 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -11.6984 ZZZY= 0.0013 XXYY= -134.9461 XXZZ= -105.3659 YYZZ= -90.1356 XXYZ= 0.0008 YYXZ= -2.5568 ZZXY= -0.0010 N-N= 3.336807033990D+02 E-N=-1.389852332561D+03 KE= 3.081114768758D+02 Exact polarizability: 66.118 0.000 64.464 1.509 0.000 61.341 Approx polarizability: 88.331 0.001 83.633 -1.209 0.001 92.538 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413015 0.000000966 -0.001213113 2 1 0.000128299 0.000000121 0.000169298 3 6 -0.000055098 -0.000072070 -0.000214835 4 1 0.000021530 0.000007755 -0.000059642 5 1 -0.000130277 -0.000002805 0.000308124 6 6 0.000076562 0.000040252 -0.000264120 7 1 -0.000092942 -0.000064150 0.000344642 8 6 -0.000005866 -0.000000179 -0.000309687 9 1 0.000016031 -0.000014451 -0.000111346 10 1 -0.000129052 0.000000029 0.000257293 11 1 0.000213647 -0.000000068 0.000022382 12 6 0.000076451 -0.000040092 -0.000263488 13 1 0.000016186 0.000014485 -0.000111614 14 1 -0.000093263 0.000064257 0.000344321 15 6 -0.000054698 0.000071570 -0.000215149 16 1 -0.000130450 0.000002669 0.000308147 17 1 0.000021440 -0.000007841 -0.000059439 18 8 -0.000616284 -0.000001220 0.001425469 19 1 0.000324769 0.000000773 -0.000357243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425469 RMS 0.000306102 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.6807033990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 333.6807033990 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) = -311.088713922 A.U. after 9 cycles Convg = 0.3618D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 63.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13555 -10.22560 -10.18455 -10.18454 -10.18272 Alpha occ. eigenvalues -- -10.17580 -10.17580 -1.00817 -0.81969 -0.74096 Alpha occ. eigenvalues -- -0.72995 -0.61228 -0.61018 -0.55015 -0.49822 Alpha occ. eigenvalues -- -0.46119 -0.44478 -0.44252 -0.41244 -0.38580 Alpha occ. eigenvalues -- -0.37780 -0.37735 -0.34918 -0.33334 -0.32460 Alpha occ. eigenvalues -- -0.31198 -0.29447 -0.25533 Alpha virt. eigenvalues -- 0.05976 0.09463 0.12357 0.13495 0.14122 Alpha virt. eigenvalues -- 0.16262 0.16668 0.17009 0.17488 0.18219 Alpha virt. eigenvalues -- 0.19162 0.20578 0.22518 0.23192 0.24699 Alpha virt. eigenvalues -- 0.25831 0.26841 0.28706 0.29915 0.51375 Alpha virt. eigenvalues -- 0.52841 0.54296 0.55617 0.56562 0.56978 Alpha virt. eigenvalues -- 0.60946 0.62565 0.63472 0.65244 0.71006 Alpha virt. eigenvalues -- 0.71399 0.71715 0.76233 0.80056 0.83095 Alpha virt. eigenvalues -- 0.84298 0.85616 0.85695 0.87067 0.89235 Alpha virt. eigenvalues -- 0.89754 0.89852 0.91706 0.94192 0.95953 Alpha virt. eigenvalues -- 0.96824 0.99062 0.99200 1.06394 1.07769 Alpha virt. eigenvalues -- 1.15370 1.16632 1.21851 1.26812 1.34885 Alpha virt. eigenvalues -- 1.38412 1.40439 1.54084 1.54183 1.63498 Alpha virt. eigenvalues -- 1.66389 1.66657 1.71678 1.72331 1.75204 Alpha virt. eigenvalues -- 1.80522 1.85298 1.91528 1.92433 1.97768 Alpha virt. eigenvalues -- 1.98335 1.99584 2.00877 2.03207 2.11709 Alpha virt. eigenvalues -- 2.12852 2.21214 2.24746 2.25451 2.31974 Alpha virt. eigenvalues -- 2.32309 2.34915 2.35393 2.38460 2.42187 Alpha virt. eigenvalues -- 2.44824 2.51529 2.59890 2.65896 2.67765 Alpha virt. eigenvalues -- 2.69563 2.72880 2.78142 2.88601 3.80678 Alpha virt. eigenvalues -- 4.12982 4.25126 4.31227 4.55102 4.55170 Alpha virt. eigenvalues -- 4.62718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726674 0.386613 0.359594 -0.032577 -0.029512 -0.028124 2 H 0.386613 0.610700 -0.048706 -0.004006 -0.001971 0.005157 3 C 0.359594 -0.048706 5.118241 0.363973 0.347356 0.365976 4 H -0.032577 -0.004006 0.363973 0.590566 -0.030990 -0.035033 5 H -0.029512 -0.001971 0.347356 -0.030990 0.610870 -0.038154 6 C -0.028124 0.005157 0.365976 -0.035033 -0.038154 5.023742 7 H -0.005994 0.000004 -0.044245 -0.003476 0.006662 0.361815 8 C -0.014166 -0.000029 -0.040479 0.004741 -0.004686 0.380017 9 H 0.004249 -0.000134 -0.030850 -0.002330 -0.004791 0.373809 10 H -0.001240 -0.000064 -0.003599 -0.000029 0.004698 -0.040756 11 H 0.000139 0.000012 0.004637 -0.000155 -0.000032 -0.033507 12 C -0.028123 0.005157 -0.021453 -0.000005 -0.000400 -0.041938 13 H 0.004249 -0.000134 0.000043 0.000011 -0.000020 0.004721 14 H -0.005995 0.000004 0.000003 -0.000057 0.000053 -0.004204 15 C 0.359586 -0.048712 -0.048401 0.005998 0.000445 -0.021454 16 H -0.029511 -0.001970 0.000444 -0.000153 0.001071 -0.000400 17 H -0.032575 -0.004006 0.005997 -0.000176 -0.000153 -0.000005 18 O 0.267625 -0.043280 -0.050326 0.002032 0.003662 -0.002966 19 H -0.034050 0.007952 -0.007921 -0.000755 0.000025 0.006022 7 8 9 10 11 12 1 C -0.005994 -0.014166 0.004249 -0.001240 0.000139 -0.028123 2 H 0.000004 -0.000029 -0.000134 -0.000064 0.000012 0.005157 3 C -0.044245 -0.040479 -0.030850 -0.003599 0.004637 -0.021453 4 H -0.003476 0.004741 -0.002330 -0.000029 -0.000155 -0.000005 5 H 0.006662 -0.004686 -0.004791 0.004698 -0.000032 -0.000400 6 C 0.361815 0.380017 0.373809 -0.040756 -0.033507 -0.041938 7 H 0.644759 -0.043754 -0.038101 0.006009 -0.004195 -0.004204 8 C -0.043754 5.000877 -0.032106 0.373720 0.368192 0.380019 9 H -0.038101 -0.032106 0.592724 -0.004246 -0.002303 0.004721 10 H 0.006009 0.373720 -0.004246 0.601159 -0.036380 -0.040756 11 H -0.004195 0.368192 -0.002303 -0.036380 0.612057 -0.033507 12 C -0.004204 0.380019 0.004721 -0.040756 -0.033507 5.023732 13 H -0.000025 -0.032107 -0.000149 -0.004246 -0.002303 0.373808 14 H 0.003326 -0.043754 -0.000025 0.006009 -0.004194 0.361817 15 C 0.000003 -0.040478 0.000043 -0.003599 0.004637 0.365976 16 H 0.000053 -0.004686 -0.000020 0.004698 -0.000032 -0.038153 17 H -0.000057 0.004741 0.000011 -0.000029 -0.000155 -0.035031 18 O 0.004231 -0.001107 0.000058 0.000013 -0.000005 -0.002965 19 H 0.005611 -0.001388 -0.000169 0.000053 0.000010 0.006019 13 14 15 16 17 18 1 C 0.004249 -0.005995 0.359586 -0.029511 -0.032575 0.267625 2 H -0.000134 0.000004 -0.048712 -0.001970 -0.004006 -0.043280 3 C 0.000043 0.000003 -0.048401 0.000444 0.005997 -0.050326 4 H 0.000011 -0.000057 0.005998 -0.000153 -0.000176 0.002032 5 H -0.000020 0.000053 0.000445 0.001071 -0.000153 0.003662 6 C 0.004721 -0.004204 -0.021454 -0.000400 -0.000005 -0.002966 7 H -0.000025 0.003326 0.000003 0.000053 -0.000057 0.004231 8 C -0.032107 -0.043754 -0.040478 -0.004686 0.004741 -0.001107 9 H -0.000149 -0.000025 0.000043 -0.000020 0.000011 0.000058 10 H -0.004246 0.006009 -0.003599 0.004698 -0.000029 0.000013 11 H -0.002303 -0.004194 0.004637 -0.000032 -0.000155 -0.000005 12 C 0.373808 0.361817 0.365976 -0.038153 -0.035031 -0.002965 13 H 0.592727 -0.038101 -0.030850 -0.004791 -0.002330 0.000058 14 H -0.038101 0.644753 -0.044246 0.006662 -0.003476 0.004234 15 C -0.030850 -0.044246 5.118252 0.347352 0.363973 -0.050335 16 H -0.004791 0.006662 0.347352 0.610878 -0.030991 0.003662 17 H -0.002330 -0.003476 0.363973 -0.030991 0.590563 0.002032 18 O 0.000058 0.004234 -0.050335 0.003662 0.002032 8.268783 19 H -0.000169 0.005607 -0.007917 0.000025 -0.000755 0.231441 19 1 C -0.034050 2 H 0.007952 3 C -0.007921 4 H -0.000755 5 H 0.000025 6 C 0.006022 7 H 0.005611 8 C -0.001388 9 H -0.000169 10 H 0.000053 11 H 0.000010 12 C 0.006019 13 H -0.000169 14 H 0.005607 15 C -0.007917 16 H 0.000025 17 H -0.000755 18 O 0.231441 19 H 0.405127 Mulliken atomic charges: 1 1 C 0.133141 2 H 0.137413 3 C -0.270285 4 H 0.142420 5 H 0.135866 6 C -0.274719 7 H 0.111580 8 C -0.253565 9 H 0.139609 10 H 0.138585 11 H 0.127084 12 C -0.274715 13 H 0.139606 14 H 0.111585 15 C -0.270272 16 H 0.135861 17 H 0.142420 18 O -0.636845 19 H 0.385231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.270554 2 H 0.000000 3 C 0.008002 4 H 0.000000 5 H 0.000000 6 C -0.023530 7 H 0.000000 8 C 0.012103 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.023525 13 H 0.000000 14 H 0.000000 15 C 0.008009 16 H 0.000000 17 H 0.000000 18 O -0.251613 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.490815 2 H -0.067568 3 C 0.053514 4 H -0.047644 5 H -0.038245 6 C 0.110504 7 H -0.061987 8 C 0.113865 9 H -0.051780 10 H -0.044356 11 H -0.063703 12 C 0.110501 13 H -0.051781 14 H -0.061977 15 C 0.053512 16 H -0.038249 17 H -0.047642 18 O -0.589785 19 H 0.232007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.423247 2 H 0.000000 3 C -0.032374 4 H 0.000000 5 H 0.000000 6 C -0.003263 7 H 0.000000 8 C 0.005806 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.003257 13 H 0.000000 14 H 0.000000 15 C -0.032379 16 H 0.000000 17 H 0.000000 18 O -0.357779 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 749.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7668 Y= -0.0003 Z= 0.5561 Tot= 1.8523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8112 YY= -44.5323 ZZ= -42.3768 XY= -0.0002 XZ= 1.9665 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2377 YY= 1.0411 ZZ= 3.1966 XY= -0.0002 XZ= 1.9665 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6552 YYY= -0.0001 ZZZ= -6.9925 XYY= 2.1484 XXY= -0.0003 XXZ= 6.0747 XZZ= 3.3383 YZZ= -0.0009 YYZ= -0.3203 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -489.0499 YYYY= -355.0535 ZZZZ= -152.4487 XXXY= 0.0001 XXXZ= 11.2039 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -11.8299 ZZZY= 0.0013 XXYY= -134.9304 XXZZ= -105.3367 YYZZ= -89.8387 XXYZ= 0.0007 YYXZ= -2.8180 ZZXY= -0.0010 N-N= 3.336807033990D+02 E-N=-1.389875912797D+03 KE= 3.081136808475D+02 Exact polarizability: 66.091 0.000 64.437 1.604 0.000 61.207 Approx polarizability: 88.313 0.001 83.594 -1.010 0.001 92.291 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297486 0.000001015 0.000975194 2 1 -0.000229263 0.000000117 -0.000110561 3 6 -0.000034457 0.000077547 0.000206471 4 1 -0.000026112 -0.000047119 0.000103298 5 1 0.000117148 -0.000044817 -0.000315491 6 6 -0.000061672 0.000006154 0.000302332 7 1 0.000154394 0.000036418 -0.000358770 8 6 0.000031871 -0.000000177 0.000237611 9 1 0.000005818 0.000027669 0.000062488 10 1 0.000065440 0.000000027 -0.000300330 11 1 -0.000175782 -0.000000070 -0.000073097 12 6 -0.000061779 -0.000005974 0.000302904 13 1 0.000005959 -0.000027624 0.000062228 14 1 0.000154059 -0.000036339 -0.000359036 15 6 -0.000034092 -0.000078055 0.000206218 16 1 0.000116973 0.000044672 -0.000315503 17 1 -0.000026198 0.000047036 0.000103498 18 8 0.000562426 -0.000001181 -0.001168840 19 1 -0.000267245 0.000000700 0.000439388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168840 RMS 0.000268355 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= 4.4493792646D-04 Isotropic polarizability= 63.94 Bohr**3. 1 2 3 1 0.661046D+02 2 0.211482D-03 0.644525D+02 3 0.155733D+01 0.279134D-03 0.612721D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.0815498890D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 55 D= 2.9218065207D-04 Max difference in off-diagonal hyperpolarizabilities= 1.5759327980D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.235645D+02 K= 2 block: 1 2 1 0.654521D-03 2 -0.507839D+01 -0.268488D-02 K= 3 block: 1 2 3 1 0.721806D+01 2 -0.156563D-02 0.714339D+01 3 -0.253471D+02 -0.136452D-02 0.356093D+02 Full mass-weighted force constant matrix: Low frequencies --- -16.7618 -5.6106 -0.0011 -0.0010 -0.0005 25.8122 Low frequencies --- 159.4076 216.0095 263.1980 Diagonal vibrational polarizability: 2.1625474 47.7292152 5.1285008 Diagonal vibrational hyperpolarizability: -8.9493172 -0.0376678 -9.4284958 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 -- 159.4058 215.9989 263.1861 Red. masses -- 3.1620 2.1882 1.0572 Frc consts -- 0.0473 0.0602 0.0431 IR Inten -- 1.3970 15.0684 93.4423 Raman Activ -- 0.1414 0.0805 2.5478 Depolar (P) -- 0.6121 0.7500 0.7500 Depolar (U) -- 0.7594 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 2 1 0.14 0.00 -0.14 0.00 -0.05 0.00 0.00 0.03 0.00 3 6 0.01 0.02 0.13 0.03 -0.05 -0.06 0.01 0.01 -0.01 4 1 0.01 -0.01 0.26 0.02 -0.02 -0.23 0.01 0.01 0.02 5 1 -0.05 0.15 0.12 0.19 -0.16 -0.03 -0.03 0.02 -0.02 6 6 0.09 -0.03 0.02 -0.11 -0.04 0.12 0.02 0.02 -0.03 7 1 0.20 -0.16 0.07 -0.28 -0.23 0.08 0.01 0.04 -0.04 8 6 0.08 0.00 -0.18 0.00 0.05 0.00 0.00 0.00 0.00 9 1 0.05 0.00 0.05 -0.15 0.04 0.34 0.04 0.00 -0.07 10 1 -0.16 0.00 -0.27 0.00 0.21 0.00 0.00 -0.05 0.00 11 1 0.23 0.00 -0.38 0.00 0.04 0.00 0.00 0.00 0.00 12 6 0.09 0.03 0.02 0.11 -0.04 -0.12 -0.02 0.02 0.03 13 1 0.05 0.00 0.05 0.15 0.04 -0.34 -0.04 0.00 0.07 14 1 0.20 0.16 0.07 0.28 -0.23 -0.08 -0.01 0.04 0.04 15 6 0.01 -0.02 0.13 -0.03 -0.05 0.06 -0.01 0.01 0.01 16 1 -0.05 -0.15 0.12 -0.19 -0.16 0.03 0.03 0.02 0.02 17 1 0.01 0.01 0.26 -0.02 -0.02 0.23 -0.01 0.01 -0.02 18 8 -0.24 0.00 -0.12 0.00 0.16 0.00 0.00 0.00 0.00 19 1 -0.37 0.00 0.01 0.00 -0.29 0.00 0.00 -0.98 0.00 4 5 6 A A A Frequencies -- 309.9601 394.9204 396.4742 Red. masses -- 2.1761 2.5598 1.8625 Frc consts -- 0.1232 0.2352 0.1725 IR Inten -- 0.5750 5.2168 0.0275 Raman Activ -- 0.2324 0.6698 0.3481 Depolar (P) -- 0.2282 0.7500 0.6207 Depolar (U) -- 0.3716 0.8571 0.7659 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.08 0.00 0.03 0.00 0.07 0.00 -0.06 2 1 0.03 0.00 -0.05 0.00 0.18 0.00 0.08 0.00 -0.07 3 6 0.01 0.05 0.01 0.15 -0.04 -0.03 -0.05 0.10 0.06 4 1 -0.06 -0.01 0.05 0.20 0.07 -0.36 -0.16 -0.04 0.31 5 1 0.09 0.16 0.04 0.31 -0.32 0.00 -0.16 0.37 0.05 6 6 -0.07 -0.03 0.10 0.08 0.10 0.06 0.02 0.09 -0.03 7 1 -0.13 -0.25 0.10 0.05 0.12 0.05 0.11 0.27 -0.02 8 6 -0.10 0.00 -0.13 0.00 0.08 0.00 -0.07 0.00 0.06 9 1 -0.08 0.02 0.31 0.07 0.10 0.03 0.10 -0.01 -0.21 10 1 -0.41 0.00 -0.25 0.00 0.14 0.00 0.02 0.00 0.09 11 1 0.10 0.00 -0.38 0.00 -0.07 0.00 -0.12 0.00 0.12 12 6 -0.07 0.03 0.10 -0.08 0.10 -0.06 0.02 -0.09 -0.03 13 1 -0.08 -0.02 0.31 -0.07 0.10 -0.03 0.10 0.01 -0.21 14 1 -0.13 0.25 0.10 -0.05 0.12 -0.05 0.11 -0.27 -0.02 15 6 0.01 -0.05 0.01 -0.15 -0.04 0.03 -0.05 -0.10 0.06 16 1 0.09 -0.16 0.04 -0.31 -0.32 0.00 -0.16 -0.37 0.05 17 1 -0.06 0.01 0.05 -0.20 0.07 0.36 -0.16 0.04 0.31 18 8 0.15 0.00 -0.03 0.00 -0.18 0.00 0.06 0.00 -0.06 19 1 0.21 0.00 -0.09 0.00 0.02 0.00 0.07 0.00 -0.07 7 8 9 A A A Frequencies -- 486.7431 492.5087 656.7917 Red. masses -- 1.8028 3.4347 2.1007 Frc consts -- 0.2517 0.4909 0.5339 IR Inten -- 0.4505 7.7060 3.6356 Raman Activ -- 0.3944 0.6478 1.1826 Depolar (P) -- 0.7493 0.7500 0.3275 Depolar (U) -- 0.8567 0.8571 0.4934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.07 0.00 0.16 0.00 0.14 0.00 0.11 2 1 -0.11 0.00 -0.03 0.00 0.04 0.00 0.15 0.00 0.11 3 6 -0.06 -0.01 0.01 -0.01 0.17 -0.15 0.05 0.13 -0.06 4 1 -0.03 -0.05 0.27 0.12 0.28 -0.19 -0.02 0.06 0.02 5 1 -0.17 0.22 -0.01 -0.04 0.03 -0.16 -0.09 0.13 -0.10 6 6 0.00 -0.11 -0.03 -0.08 -0.09 -0.07 -0.02 0.03 -0.06 7 1 -0.06 -0.31 -0.03 -0.28 -0.26 -0.11 -0.25 -0.26 -0.10 8 6 0.16 0.00 0.02 0.00 -0.08 0.00 -0.03 0.00 -0.04 9 1 -0.12 0.01 0.16 0.01 -0.08 0.24 0.05 0.07 0.33 10 1 0.44 0.00 0.14 0.00 -0.13 0.00 0.24 0.00 0.07 11 1 -0.05 0.00 0.29 0.00 0.09 0.00 -0.21 0.00 0.19 12 6 -0.01 0.11 -0.03 0.08 -0.09 0.07 -0.02 -0.03 -0.06 13 1 -0.12 -0.01 0.16 -0.01 -0.08 -0.24 0.05 -0.07 0.33 14 1 -0.06 0.31 -0.03 0.28 -0.26 0.11 -0.25 0.26 -0.10 15 6 -0.06 0.01 0.01 0.01 0.17 0.15 0.05 -0.13 -0.06 16 1 -0.17 -0.22 -0.01 0.03 0.03 0.16 -0.09 -0.13 -0.10 17 1 -0.03 0.05 0.27 -0.12 0.28 0.19 -0.02 -0.06 0.02 18 8 0.05 0.00 -0.01 0.00 -0.18 0.00 -0.07 0.00 0.06 19 1 0.13 0.00 -0.09 0.00 0.08 0.00 -0.27 0.00 0.25 10 11 12 A A A Frequencies -- 782.3537 786.6546 845.1347 Red. masses -- 3.7078 1.4953 2.4253 Frc consts -- 1.3371 0.5452 1.0206 IR Inten -- 6.2971 0.1780 2.2961 Raman Activ -- 16.4589 1.5250 3.6307 Depolar (P) -- 0.0687 0.7500 0.3112 Depolar (U) -- 0.1286 0.8571 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.12 0.00 0.08 0.00 0.04 0.00 0.05 2 1 0.36 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 -0.02 3 6 0.02 -0.18 0.11 -0.08 0.02 0.05 -0.10 -0.01 0.04 4 1 -0.07 -0.25 0.12 0.02 0.17 -0.29 -0.24 -0.04 -0.29 5 1 -0.09 -0.21 0.08 0.15 -0.28 0.10 0.02 -0.24 0.06 6 6 -0.09 -0.09 -0.08 -0.08 -0.04 0.04 -0.03 0.16 0.03 7 1 -0.01 -0.07 -0.06 0.18 0.26 0.09 0.04 -0.05 0.07 8 6 -0.13 0.00 -0.04 0.00 -0.05 0.00 0.17 0.00 -0.08 9 1 -0.14 -0.08 -0.17 -0.01 -0.16 -0.34 -0.21 0.31 0.13 10 1 0.14 0.00 0.07 0.00 0.07 0.00 0.33 0.00 -0.01 11 1 -0.32 0.00 0.20 0.00 0.04 0.00 0.06 0.00 0.07 12 6 -0.09 0.09 -0.08 0.08 -0.04 -0.04 -0.03 -0.16 0.03 13 1 -0.14 0.08 -0.17 0.01 -0.16 0.34 -0.21 -0.31 0.13 14 1 -0.01 0.07 -0.06 -0.18 0.26 -0.09 0.04 0.05 0.07 15 6 0.02 0.18 0.11 0.08 0.02 -0.05 -0.10 0.01 0.04 16 1 -0.08 0.21 0.08 -0.15 -0.28 -0.10 0.02 0.24 0.06 17 1 -0.07 0.25 0.12 -0.02 0.17 0.29 -0.24 0.04 -0.29 18 8 0.06 0.00 -0.11 0.00 0.01 0.00 0.05 0.00 -0.08 19 1 -0.19 0.00 0.13 0.00 -0.05 0.00 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 869.4809 872.6741 945.9923 Red. masses -- 2.4864 1.4684 1.3894 Frc consts -- 1.1075 0.6589 0.7326 IR Inten -- 3.4670 2.2951 3.3542 Raman Activ -- 0.0383 0.4566 1.3968 Depolar (P) -- 0.7500 0.4204 0.7500 Depolar (U) -- 0.8571 0.5920 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 2 1 0.00 0.49 0.00 0.04 0.00 0.05 0.00 -0.07 0.00 3 6 0.09 -0.08 0.10 -0.01 -0.07 -0.06 0.08 0.01 -0.07 4 1 0.24 0.00 0.20 -0.09 -0.18 0.20 0.05 -0.08 0.22 5 1 -0.02 -0.08 0.07 -0.24 0.12 -0.12 0.04 0.32 -0.05 6 6 -0.08 -0.07 -0.12 -0.01 0.02 0.00 -0.05 -0.04 0.05 7 1 -0.08 -0.11 -0.11 -0.24 0.11 -0.07 -0.08 0.35 0.01 8 6 0.00 0.13 0.00 0.09 0.00 0.09 0.00 0.02 0.00 9 1 -0.23 0.03 -0.11 -0.08 0.08 0.02 0.09 -0.20 -0.25 10 1 0.00 0.02 0.00 -0.37 0.00 -0.09 0.00 0.40 0.00 11 1 0.00 0.47 0.00 0.41 0.00 -0.31 0.00 0.02 0.00 12 6 0.08 -0.07 0.12 -0.01 -0.02 0.00 0.05 -0.04 -0.05 13 1 0.23 0.03 0.11 -0.08 -0.08 0.02 -0.09 -0.20 0.25 14 1 0.07 -0.11 0.11 -0.24 -0.11 -0.07 0.08 0.35 -0.01 15 6 -0.09 -0.08 -0.10 -0.01 0.07 -0.06 -0.08 0.01 0.07 16 1 0.02 -0.08 -0.07 -0.24 -0.12 -0.12 -0.04 0.32 0.05 17 1 -0.24 0.00 -0.20 -0.09 0.18 0.20 -0.05 -0.08 -0.22 18 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 19 1 0.00 0.03 0.00 -0.13 0.00 0.12 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 990.7475 1034.2452 1043.3216 Red. masses -- 2.6669 2.3074 1.4988 Frc consts -- 1.5423 1.4542 0.9613 IR Inten -- 40.2652 0.3082 2.8400 Raman Activ -- 5.1316 0.8372 7.6454 Depolar (P) -- 0.7173 0.5640 0.7500 Depolar (U) -- 0.8354 0.7212 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.20 0.14 0.00 0.01 0.00 -0.12 0.00 2 1 -0.04 0.00 0.15 0.07 0.00 0.10 0.00 -0.44 0.00 3 6 -0.08 0.06 -0.01 -0.08 0.10 -0.04 0.01 0.06 0.01 4 1 0.05 0.18 -0.10 -0.12 0.11 -0.23 0.06 0.11 -0.08 5 1 -0.31 -0.28 -0.09 0.19 0.02 0.03 0.28 0.09 0.09 6 6 0.08 -0.05 -0.01 -0.07 -0.13 0.04 0.03 -0.06 -0.02 7 1 -0.05 -0.09 -0.04 0.21 0.15 0.09 0.28 -0.19 0.06 8 6 -0.04 0.00 0.08 0.12 0.00 0.02 0.00 0.11 0.00 9 1 0.29 -0.15 0.19 -0.05 -0.22 -0.33 0.07 -0.08 -0.01 10 1 -0.23 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 11 1 0.11 0.00 -0.10 0.20 0.00 -0.07 0.00 0.51 0.00 12 6 0.08 0.05 -0.01 -0.07 0.13 0.04 -0.03 -0.06 0.02 13 1 0.29 0.15 0.19 -0.05 0.22 -0.33 -0.07 -0.08 0.01 14 1 -0.05 0.09 -0.04 0.21 -0.15 0.09 -0.28 -0.19 -0.06 15 6 -0.08 -0.06 -0.01 -0.08 -0.10 -0.04 -0.01 0.06 -0.01 16 1 -0.31 0.28 -0.09 0.19 -0.02 0.03 -0.28 0.09 -0.09 17 1 0.05 -0.18 -0.10 -0.12 -0.11 -0.23 -0.06 0.11 0.08 18 8 0.10 0.00 -0.18 -0.01 0.00 0.01 0.00 0.01 0.00 19 1 -0.08 0.00 -0.03 -0.23 0.00 0.23 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 1045.9381 1086.9687 1143.4238 Red. masses -- 1.8809 1.8387 1.0355 Frc consts -- 1.2124 1.2800 0.7976 IR Inten -- 6.8180 0.2580 0.0025 Raman Activ -- 10.6163 0.9083 0.0313 Depolar (P) -- 0.7318 0.7500 0.7500 Depolar (U) -- 0.8452 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.07 0.00 0.07 0.00 0.00 -0.01 0.00 2 1 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.42 0.00 3 6 -0.08 -0.06 -0.07 -0.08 -0.03 -0.03 0.02 0.01 0.00 4 1 -0.38 -0.27 -0.10 0.07 0.06 0.02 -0.35 -0.22 -0.11 5 1 -0.09 0.00 -0.07 -0.38 -0.23 -0.13 0.01 -0.01 0.00 6 6 0.10 -0.01 0.07 0.11 -0.07 0.03 -0.02 0.01 0.00 7 1 0.21 -0.12 0.10 0.01 -0.01 0.00 0.02 -0.01 0.01 8 6 -0.08 0.00 -0.02 0.00 0.14 0.00 0.00 -0.03 0.00 9 1 0.30 -0.13 0.13 0.23 -0.15 0.07 0.32 -0.19 0.10 10 1 0.10 0.00 0.05 0.00 0.55 0.00 0.00 -0.04 0.00 11 1 -0.17 0.00 0.10 0.00 0.09 0.00 0.00 0.40 0.00 12 6 0.10 0.01 0.07 -0.11 -0.07 -0.03 0.02 0.01 0.00 13 1 0.30 0.13 0.13 -0.23 -0.15 -0.07 -0.32 -0.19 -0.10 14 1 0.21 0.12 0.10 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 15 6 -0.08 0.06 -0.07 0.08 -0.03 0.03 -0.02 0.01 0.00 16 1 -0.09 0.00 -0.07 0.38 -0.23 0.13 -0.01 -0.01 0.00 17 1 -0.38 0.27 -0.10 -0.07 0.06 -0.02 0.35 -0.22 0.11 18 8 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.00 0.06 0.00 -0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1149.4616 1170.0407 1247.2477 Red. masses -- 1.7342 1.5538 1.4123 Frc consts -- 1.3500 1.2533 1.2945 IR Inten -- 65.6488 9.1462 18.4456 Raman Activ -- 0.7081 5.3667 0.4697 Depolar (P) -- 0.2060 0.7500 0.6836 Depolar (U) -- 0.3417 0.8571 0.8121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.10 0.00 0.13 0.00 0.00 0.00 -0.06 2 1 -0.34 0.00 0.39 0.00 0.19 0.00 -0.28 0.00 0.25 3 6 0.04 -0.03 -0.08 -0.03 -0.05 -0.09 -0.03 -0.01 0.03 4 1 0.06 -0.08 0.18 -0.19 -0.18 0.02 -0.05 -0.01 -0.08 5 1 0.06 0.26 -0.05 0.09 0.22 -0.04 0.30 0.09 0.14 6 6 -0.01 0.02 0.08 0.02 -0.03 0.05 0.04 0.01 -0.08 7 1 0.14 0.10 0.11 0.40 -0.16 0.16 0.09 -0.27 -0.04 8 6 -0.01 0.00 -0.09 0.00 0.05 0.00 -0.04 0.00 0.10 9 1 -0.07 0.02 -0.12 -0.25 0.11 -0.15 -0.10 0.14 0.06 10 1 0.22 0.00 0.01 0.00 -0.22 0.00 -0.22 0.00 0.02 11 1 -0.17 0.00 0.12 0.00 0.00 0.00 0.09 0.00 -0.08 12 6 -0.01 -0.02 0.08 -0.02 -0.03 -0.05 0.04 -0.01 -0.08 13 1 -0.07 -0.02 -0.12 0.25 0.11 0.15 -0.10 -0.14 0.06 14 1 0.14 -0.10 0.11 -0.40 -0.16 -0.16 0.09 0.27 -0.04 15 6 0.04 0.03 -0.08 0.03 -0.05 0.09 -0.03 0.01 0.03 16 1 0.06 -0.26 -0.05 -0.09 0.22 0.04 0.30 -0.09 0.14 17 1 0.06 0.08 0.18 0.19 -0.18 -0.02 -0.05 0.01 -0.08 18 8 0.05 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.01 19 1 -0.36 0.00 0.30 0.00 -0.03 0.00 -0.37 0.00 0.37 25 26 27 A A A Frequencies -- 1302.4581 1303.1693 1315.1994 Red. masses -- 1.2319 1.2198 1.4761 Frc consts -- 1.2313 1.2206 1.5043 IR Inten -- 2.0146 6.6857 0.1863 Raman Activ -- 18.0872 18.4010 7.2670 Depolar (P) -- 0.7500 0.7494 0.7437 Depolar (U) -- 0.8571 0.8568 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.04 0.00 0.05 -0.06 0.00 0.14 2 1 0.00 0.27 0.00 0.18 0.00 -0.11 0.08 0.00 -0.01 3 6 -0.01 0.03 0.02 -0.02 0.00 -0.06 0.05 0.00 -0.02 4 1 -0.22 -0.07 -0.15 0.16 0.10 0.06 -0.33 -0.25 -0.04 5 1 0.24 0.08 0.09 -0.10 0.03 -0.08 0.28 0.21 0.07 6 6 0.02 -0.04 -0.07 0.03 0.00 0.01 -0.05 0.00 -0.05 7 1 -0.04 -0.09 -0.09 0.36 -0.20 0.12 0.15 -0.10 0.02 8 6 0.00 0.04 0.00 -0.06 0.00 0.05 0.03 0.00 0.05 9 1 -0.09 0.04 -0.03 -0.35 0.23 -0.08 0.12 -0.08 0.06 10 1 0.00 0.53 0.00 -0.13 0.00 0.03 -0.09 0.00 -0.01 11 1 0.00 -0.51 0.00 -0.03 0.00 0.01 0.10 0.00 -0.05 12 6 -0.02 -0.04 0.07 0.03 0.00 0.01 -0.05 0.00 -0.05 13 1 0.09 0.04 0.03 -0.35 -0.23 -0.08 0.12 0.08 0.06 14 1 0.04 -0.09 0.09 0.36 0.20 0.12 0.15 0.10 0.02 15 6 0.01 0.03 -0.02 -0.02 0.00 -0.06 0.05 0.00 -0.02 16 1 -0.24 0.08 -0.09 -0.10 -0.03 -0.08 0.28 -0.21 0.07 17 1 0.22 -0.07 0.15 0.16 -0.10 0.06 -0.33 0.25 -0.04 18 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 -0.02 19 1 0.00 0.00 0.00 0.19 0.00 -0.20 0.32 0.00 -0.34 28 29 30 A A A Frequencies -- 1357.0988 1370.9941 1393.5379 Red. masses -- 1.4660 1.4430 1.4285 Frc consts -- 1.5908 1.5980 1.6344 IR Inten -- 0.7781 1.3961 0.0308 Raman Activ -- 1.4721 0.1584 3.0001 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.02 0.00 2 1 0.00 -0.57 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 3 6 -0.02 -0.04 0.03 -0.07 -0.08 -0.01 0.03 -0.02 0.00 4 1 -0.17 -0.14 -0.05 0.24 0.11 0.09 0.08 0.01 0.03 5 1 0.22 0.10 0.11 0.31 0.21 0.12 -0.13 0.00 -0.05 6 6 0.06 0.00 -0.01 -0.04 0.05 -0.03 -0.05 0.07 -0.03 7 1 -0.29 0.08 -0.11 0.02 -0.08 -0.01 0.34 -0.29 0.10 8 6 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 9 1 -0.04 0.08 0.04 0.38 -0.19 0.14 0.02 0.03 0.02 10 1 0.00 0.19 0.00 0.00 -0.09 0.00 0.00 0.67 0.00 11 1 0.00 0.35 0.00 0.00 -0.27 0.00 0.00 0.11 0.00 12 6 -0.06 0.00 0.01 0.04 0.05 0.03 0.05 0.07 0.03 13 1 0.04 0.08 -0.04 -0.38 -0.19 -0.14 -0.02 0.03 -0.02 14 1 0.29 0.08 0.11 -0.02 -0.08 0.01 -0.34 -0.29 -0.10 15 6 0.02 -0.04 -0.03 0.07 -0.08 0.01 -0.03 -0.02 0.00 16 1 -0.22 0.10 -0.11 -0.31 0.21 -0.12 0.13 0.00 0.05 17 1 0.17 -0.14 0.05 -0.24 0.11 -0.09 -0.08 0.01 -0.03 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1401.8087 1405.6111 1405.9376 Red. masses -- 1.4255 1.4175 1.5002 Frc consts -- 1.6505 1.6501 1.7471 IR Inten -- 5.6351 3.1266 0.6779 Raman Activ -- 3.6898 0.8605 3.7302 Depolar (P) -- 0.7257 0.7500 0.7500 Depolar (U) -- 0.8410 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 -0.08 0.00 -0.04 0.00 -0.07 2 1 -0.12 0.00 0.17 0.00 0.55 0.00 -0.23 0.00 0.14 3 6 0.00 0.04 0.01 -0.07 -0.02 -0.03 0.11 0.06 0.03 4 1 -0.25 -0.12 -0.09 0.23 0.19 0.00 -0.27 -0.18 -0.10 5 1 0.09 -0.01 0.03 0.14 0.17 0.03 -0.40 -0.23 -0.14 6 6 0.10 -0.07 0.02 0.06 0.01 0.02 -0.04 -0.01 0.00 7 1 -0.33 0.18 -0.12 -0.10 0.08 -0.02 0.20 -0.10 0.07 8 6 -0.05 0.00 -0.02 0.00 -0.10 0.00 0.01 0.00 0.02 9 1 -0.34 0.20 -0.11 -0.15 0.15 0.01 -0.11 0.02 -0.08 10 1 0.03 0.00 0.01 0.00 0.20 0.00 -0.11 0.00 -0.02 11 1 -0.10 0.00 0.04 0.00 0.48 0.00 0.00 0.00 0.03 12 6 0.10 0.07 0.02 -0.06 0.01 -0.02 -0.04 0.01 0.00 13 1 -0.34 -0.20 -0.11 0.15 0.15 -0.01 -0.11 -0.02 -0.08 14 1 -0.33 -0.18 -0.12 0.10 0.08 0.02 0.20 0.10 0.07 15 6 0.00 -0.04 0.01 0.07 -0.02 0.03 0.11 -0.06 0.03 16 1 0.09 0.01 0.03 -0.13 0.16 -0.03 -0.40 0.24 -0.14 17 1 -0.25 0.12 -0.09 -0.22 0.19 0.00 -0.28 0.18 -0.10 18 8 -0.02 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 19 1 0.16 0.00 -0.18 0.00 -0.01 0.00 -0.10 0.00 0.10 34 35 36 A A A Frequencies -- 1444.7370 1503.8388 1509.9035 Red. masses -- 1.2308 1.0925 1.0947 Frc consts -- 1.5136 1.4557 1.4705 IR Inten -- 49.6978 2.9365 2.1887 Raman Activ -- 7.1049 22.2582 12.2056 Depolar (P) -- 0.7253 0.7500 0.7431 Depolar (U) -- 0.8408 0.8571 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 2 1 -0.49 0.00 0.65 0.00 0.03 0.00 0.03 0.00 -0.06 3 6 -0.01 -0.01 0.01 -0.02 0.04 -0.04 -0.01 0.04 -0.03 4 1 0.11 0.05 0.09 -0.04 -0.11 0.47 -0.06 -0.10 0.37 5 1 0.00 -0.10 0.01 0.27 -0.40 0.03 0.18 -0.35 0.01 6 6 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.05 0.00 0.02 0.06 0.06 0.01 0.02 -0.02 0.01 8 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.05 0.00 0.02 9 1 0.08 -0.04 0.06 -0.02 0.04 0.09 -0.01 0.01 -0.02 10 1 0.00 0.00 0.00 0.00 0.06 0.00 0.39 0.00 0.17 11 1 0.02 0.00 -0.01 0.00 0.03 0.00 0.25 0.00 -0.34 12 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.08 0.04 0.06 0.02 0.04 -0.09 -0.01 -0.01 -0.02 14 1 0.05 0.00 0.02 -0.06 0.06 -0.01 0.02 0.02 0.01 15 6 -0.01 0.01 0.01 0.02 0.04 0.04 -0.01 -0.04 -0.03 16 1 0.00 0.10 0.01 -0.27 -0.40 -0.03 0.18 0.35 0.01 17 1 0.11 -0.05 0.09 0.04 -0.11 -0.47 -0.06 0.10 0.37 18 8 -0.06 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.31 0.00 -0.35 0.00 0.00 0.00 -0.04 0.00 0.04 37 38 39 A A A Frequencies -- 1523.4934 1526.2417 1539.5498 Red. masses -- 1.0824 1.0934 1.0970 Frc consts -- 1.4802 1.5007 1.5320 IR Inten -- 15.1158 2.4984 3.4669 Raman Activ -- 7.4430 10.8389 4.5096 Depolar (P) -- 0.7250 0.7500 0.3510 Depolar (U) -- 0.8406 0.8571 0.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 2 1 -0.03 0.00 0.06 0.00 -0.03 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 4 1 0.03 0.06 -0.26 0.00 0.01 -0.09 0.01 0.02 -0.13 5 1 -0.15 0.23 -0.02 -0.04 0.08 0.00 -0.07 0.11 -0.01 6 6 0.00 0.02 0.02 -0.02 -0.04 -0.04 -0.01 -0.04 -0.03 7 1 -0.10 -0.20 0.00 0.27 0.42 0.03 0.22 0.39 0.02 8 6 -0.06 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 9 1 0.02 -0.06 -0.21 -0.06 0.12 0.46 -0.08 0.11 0.41 10 1 0.45 0.00 0.21 0.00 0.02 0.00 0.24 0.00 0.10 11 1 0.29 0.00 -0.40 0.00 -0.03 0.00 0.14 0.00 -0.21 12 6 0.00 -0.02 0.02 0.02 -0.04 0.04 -0.01 0.04 -0.03 13 1 0.02 0.06 -0.21 0.06 0.12 -0.46 -0.08 -0.11 0.41 14 1 -0.10 0.20 0.00 -0.27 0.42 -0.03 0.22 -0.39 0.02 15 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 16 1 -0.15 -0.23 -0.02 0.04 0.08 0.00 -0.07 -0.11 -0.01 17 1 0.03 -0.06 -0.26 0.00 0.01 0.09 0.01 -0.02 -0.13 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 0.00 -0.06 0.00 -0.03 0.00 -0.04 0.00 0.04 40 41 42 A A A Frequencies -- 3011.3635 3012.7242 3025.5250 Red. masses -- 1.0709 1.0732 1.0628 Frc consts -- 5.7216 5.7389 5.7320 IR Inten -- 12.7406 22.8196 31.1954 Raman Activ -- 6.7628 201.2876 21.7215 Depolar (P) -- 0.7492 0.1976 0.7371 Depolar (U) -- 0.8566 0.3300 0.8486 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 0.01 0.00 0.01 0.03 0.00 0.03 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.01 5 1 0.04 0.01 -0.13 0.02 0.01 -0.08 0.05 0.01 -0.16 6 6 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.00 -0.01 -0.01 7 1 -0.19 0.03 0.65 -0.17 0.03 0.59 -0.07 0.01 0.21 8 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.05 0.00 -0.04 9 1 0.09 0.13 -0.05 0.06 0.09 -0.03 0.10 0.13 -0.04 10 1 0.00 0.00 0.00 0.16 0.00 -0.41 -0.26 0.00 0.71 11 1 0.00 -0.01 0.00 0.01 0.00 0.01 -0.34 0.00 -0.29 12 6 -0.01 -0.01 0.05 0.01 0.01 -0.05 0.00 0.01 -0.01 13 1 -0.09 0.13 0.05 0.06 -0.09 -0.03 0.10 -0.13 -0.04 14 1 0.19 0.03 -0.64 -0.17 -0.03 0.59 -0.07 -0.01 0.21 15 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.04 0.01 0.12 0.02 -0.01 -0.08 0.05 -0.01 -0.16 17 1 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3030.3550 3035.4722 3072.5569 Red. masses -- 1.0651 1.0649 1.0956 Frc consts -- 5.7625 5.7810 6.0943 IR Inten -- 4.8584 45.1761 70.5315 Raman Activ -- 22.5488 81.8205 88.9465 Depolar (P) -- 0.7500 0.2012 0.2979 Depolar (U) -- 0.8571 0.3350 0.4590 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 -0.01 0.00 -0.01 2 1 0.00 0.00 0.00 -0.16 0.00 -0.15 0.07 0.00 0.07 3 6 0.00 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 0.00 4 1 0.16 -0.21 -0.06 0.17 -0.23 -0.06 0.04 -0.05 -0.01 5 1 -0.18 -0.03 0.60 -0.17 -0.02 0.56 0.01 0.00 -0.02 6 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.03 0.00 0.09 -0.02 0.00 0.07 -0.03 0.00 0.08 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 -0.07 9 1 0.07 0.10 -0.03 0.09 0.14 -0.04 0.11 0.17 -0.04 10 1 0.00 0.00 0.00 -0.04 0.00 0.10 -0.14 0.00 0.32 11 1 0.00 0.00 0.00 -0.10 0.00 -0.08 0.68 0.00 0.54 12 6 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 13 1 -0.07 0.10 0.03 0.09 -0.14 -0.04 0.11 -0.17 -0.04 14 1 0.03 0.00 -0.09 -0.02 0.00 0.07 -0.03 0.00 0.08 15 6 0.00 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 0.00 16 1 0.18 -0.03 -0.60 -0.17 0.02 0.56 0.01 0.00 -0.02 17 1 -0.16 -0.21 0.06 0.17 0.23 -0.06 0.04 0.05 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3073.9870 3074.2693 3079.1961 Red. masses -- 1.0906 1.0930 1.0927 Frc consts -- 6.0717 6.0861 6.1041 IR Inten -- 36.5070 56.8849 62.0583 Raman Activ -- 115.1088 68.8024 178.6597 Depolar (P) -- 0.7166 0.7500 0.0374 Depolar (U) -- 0.8349 0.8571 0.0720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.03 2 1 0.58 0.00 0.52 0.00 0.00 0.00 0.42 0.00 0.37 3 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 4 1 -0.04 0.06 0.01 -0.03 0.04 0.01 0.03 -0.05 -0.01 5 1 -0.03 -0.01 0.09 0.03 0.00 -0.09 -0.05 -0.01 0.18 6 6 -0.02 -0.03 0.02 -0.04 -0.04 0.02 0.03 0.03 -0.02 7 1 0.03 -0.01 -0.12 0.04 -0.02 -0.16 -0.04 0.02 0.16 8 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 9 1 0.21 0.31 -0.07 0.37 0.55 -0.12 -0.27 -0.40 0.09 10 1 0.07 0.00 -0.17 0.00 0.00 0.00 -0.08 0.00 0.19 11 1 -0.12 0.00 -0.09 0.00 0.00 0.00 0.04 0.00 0.03 12 6 -0.02 0.02 0.02 0.04 -0.04 -0.02 0.03 -0.03 -0.02 13 1 0.20 -0.31 -0.07 -0.37 0.55 0.13 -0.27 0.40 0.09 14 1 0.03 0.01 -0.12 -0.04 -0.02 0.16 -0.04 -0.02 0.16 15 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 16 1 -0.03 0.01 0.09 -0.03 0.00 0.09 -0.05 0.01 0.18 17 1 -0.04 -0.06 0.01 0.03 0.04 -0.01 0.03 0.05 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 3088.0308 3090.5654 3748.1318 Red. masses -- 1.0980 1.0989 1.0655 Frc consts -- 6.1687 6.1843 8.8192 IR Inten -- 37.8305 46.2675 4.3882 Raman Activ -- 70.1201 128.2842 35.9021 Depolar (P) -- 0.7500 0.2745 0.2027 Depolar (U) -- 0.8571 0.4307 0.3370 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 0.00 0.00 -0.10 0.00 -0.09 -0.01 0.00 -0.01 3 6 0.04 -0.04 -0.03 0.04 -0.04 -0.03 0.00 0.00 0.00 4 1 -0.37 0.52 0.12 -0.36 0.51 0.12 0.00 0.00 0.00 5 1 -0.07 -0.02 0.25 -0.07 -0.02 0.26 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 0.00 0.06 -0.02 0.01 0.09 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 0.06 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.06 0.00 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.06 -0.02 -0.01 0.09 0.00 0.00 0.00 15 6 -0.04 -0.04 0.03 0.04 0.04 -0.03 0.00 0.00 0.00 16 1 0.07 -0.02 -0.25 -0.07 0.02 0.26 0.00 0.00 0.00 17 1 0.37 0.52 -0.12 -0.36 -0.51 0.12 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.68 0.00 -0.73 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 100.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 508.29857 698.09050 926.95078 X 0.99965 0.00000 0.02656 Y 0.00000 1.00000 0.00000 Z -0.02656 0.00000 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17040 0.12407 0.09344 Rotational constants (GHZ): 3.55055 2.58525 1.94697 Zero-point vibrational energy 460774.2 (Joules/Mol) 110.12768 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.35 310.77 378.67 445.96 568.20 (Kelvin) 570.44 700.31 708.61 944.98 1125.63 1131.82 1215.96 1250.99 1255.58 1361.07 1425.46 1488.05 1501.11 1504.87 1563.90 1645.13 1653.82 1683.43 1794.51 1873.94 1874.97 1892.28 1952.56 1972.55 2004.99 2016.89 2022.36 2022.83 2078.65 2163.69 2172.41 2191.96 2195.92 2215.07 4332.68 4334.63 4353.05 4360.00 4367.36 4420.72 4422.78 4423.18 4430.27 4442.98 4446.63 5392.72 Zero-point correction= 0.175500 (Hartree/Particle) Thermal correction to Energy= 0.182333 Thermal correction to Enthalpy= 0.183277 Thermal correction to Gibbs Free Energy= 0.145200 Sum of electronic and zero-point Energies= -310.912910 Sum of electronic and thermal Energies= -310.906077 Sum of electronic and thermal Enthalpies= -310.905133 Sum of electronic and thermal Free Energies= -310.943210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.416 27.042 80.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.721 Rotational 0.889 2.981 27.289 Vibrational 112.638 21.080 13.130 Vibration 1 0.621 1.892 2.557 Vibration 2 0.645 1.817 1.992 Vibration 3 0.670 1.740 1.641 Vibration 4 0.699 1.655 1.363 Vibration 5 0.762 1.481 0.982 Vibration 6 0.763 1.478 0.976 Vibration 7 0.843 1.279 0.692 Vibration 8 0.848 1.267 0.677 Q Log10(Q) Ln(Q) Total Bot 0.163189D-66 -66.787309 -153.783463 Total V=0 0.864460D+14 13.936745 32.090541 Vib (Bot) 0.201961D-79 -79.694733 -183.503904 Vib (Bot) 1 0.126848D+01 0.103282 0.237816 Vib (Bot) 2 0.917286D+00 -0.037495 -0.086336 Vib (Bot) 3 0.736839D+00 -0.132627 -0.305385 Vib (Bot) 4 0.610070D+00 -0.214621 -0.494182 Vib (Bot) 5 0.452994D+00 -0.343908 -0.791877 Vib (Bot) 6 0.450711D+00 -0.346102 -0.796930 Vib (Bot) 7 0.341610D+00 -0.466469 -1.074084 Vib (Bot) 8 0.335918D+00 -0.473767 -1.090888 Vib (V=0) 0.106985D+02 1.029322 2.370100 Vib (V=0) 1 0.186346D+01 0.270321 0.622437 Vib (V=0) 2 0.154471D+01 0.188846 0.434835 Vib (V=0) 3 0.139047D+01 0.143161 0.329640 Vib (V=0) 4 0.128879D+01 0.110181 0.253702 Vib (V=0) 5 0.117469D+01 0.069922 0.161002 Vib (V=0) 6 0.117316D+01 0.069356 0.159698 Vib (V=0) 7 0.110556D+01 0.043581 0.100348 Vib (V=0) 8 0.110236D+01 0.042325 0.097456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393580D+08 7.595033 17.488211 Rotational 0.205301D+06 5.312390 12.232230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060323 0.000116540 -0.000030579 2 1 0.000023738 -0.000046986 -0.000025872 3 6 0.000013589 -0.000032585 -0.000033993 4 1 0.000024879 -0.000007033 0.000012585 5 1 0.000015555 0.000019095 -0.000014602 6 6 -0.000020231 -0.000010547 0.000015146 7 1 0.000004542 0.000019375 0.000025933 8 6 -0.000012069 0.000024146 -0.000013971 9 1 -0.000017758 0.000019184 -0.000007956 10 1 -0.000002019 0.000003910 -0.000042677 11 1 -0.000013474 0.000026673 0.000002650 12 6 0.000020535 0.000009576 0.000015458 13 1 -0.000005193 0.000025900 -0.000008018 14 1 -0.000018411 0.000007720 0.000025494 15 6 0.000018542 -0.000029547 -0.000033892 16 1 -0.000024416 -0.000001346 -0.000014728 17 1 -0.000008819 -0.000024389 0.000012653 18 8 0.000054633 -0.000104873 0.000058969 19 1 0.000006700 -0.000014812 0.000057400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116540 RMS 0.000032301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000060( 1) 0.000117( 20) -0.000031( 39) 2 H 0.000024( 2) -0.000047( 21) -0.000026( 40) 3 C 0.000014( 3) -0.000033( 22) -0.000034( 41) 4 H 0.000025( 4) -0.000007( 23) 0.000013( 42) 5 H 0.000016( 5) 0.000019( 24) -0.000015( 43) 6 C -0.000020( 6) -0.000011( 25) 0.000015( 44) 7 H 0.000005( 7) 0.000019( 26) 0.000026( 45) 8 C -0.000012( 8) 0.000024( 27) -0.000014( 46) 9 H -0.000018( 9) 0.000019( 28) -0.000008( 47) 10 H -0.000002( 10) 0.000004( 29) -0.000043( 48) 11 H -0.000013( 11) 0.000027( 30) 0.000003( 49) 12 C 0.000021( 12) 0.000010( 31) 0.000015( 50) 13 H -0.000005( 13) 0.000026( 32) -0.000008( 51) 14 H -0.000018( 14) 0.000008( 33) 0.000025( 52) 15 C 0.000019( 15) -0.000030( 34) -0.000034( 53) 16 H -0.000024( 16) -0.000001( 35) -0.000015( 54) 17 H -0.000009( 17) -0.000024( 36) 0.000013( 55) 18 O 0.000055( 18) -0.000105( 37) 0.000059( 56) 19 H 0.000007( 19) -0.000015( 38) 0.000057( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000116540 RMS 0.000032301 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 --- 0.00287 0.00298 0.00391 0.00768 0.01213 Eigenvalues --- 0.01617 0.01769 0.03813 0.03814 0.04417 Eigenvalues --- 0.04683 0.04701 0.04952 0.05073 0.05198 Eigenvalues --- 0.05301 0.06199 0.06638 0.06718 0.06721 Eigenvalues --- 0.08180 0.08847 0.09119 0.10499 0.12998 Eigenvalues --- 0.15143 0.15378 0.15892 0.17488 0.18997 Eigenvalues --- 0.19830 0.22752 0.23264 0.34289 0.34547 Eigenvalues --- 0.49439 0.50548 0.58465 0.62249 0.64455 Eigenvalues --- 0.68704 0.75164 0.76714 0.77160 0.82416 Eigenvalues --- 0.83250 0.84301 0.85873 0.86964 0.92528 Eigenvalues --- 1.01546 Angle between quadratic step and forces= 69.70 degrees. Linear search not attempted -- first point. TrRot= 0.000014 -0.000010 -0.000001 -0.000002 -0.000005 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.39314 -0.00006 0.00000 -0.00012 -0.00012 -0.39326 Y1 0.77393 0.00012 0.00000 0.00027 0.00026 0.77419 Z1 2.18990 -0.00003 0.00000 -0.00021 -0.00021 2.18969 X2 -0.37919 0.00002 0.00000 0.00014 0.00014 -0.37905 Y2 0.74661 -0.00005 0.00000 -0.00026 -0.00027 0.74634 Z2 4.26022 -0.00003 0.00000 -0.00029 -0.00029 4.25993 X3 2.34531 0.00001 0.00000 0.00007 0.00008 2.34538 Y3 0.67640 -0.00003 0.00000 0.00009 0.00007 0.67647 Z3 1.21265 -0.00003 0.00000 -0.00001 0.00000 1.21266 X4 3.34718 0.00002 0.00000 0.00010 0.00011 3.34729 Y4 2.37463 -0.00001 0.00000 0.00021 0.00019 2.37481 Z4 1.84841 0.00001 0.00000 -0.00020 -0.00018 1.84823 X5 3.29973 0.00002 0.00000 0.00027 0.00027 3.29999 Y5 -0.95570 0.00002 0.00000 0.00052 0.00050 -0.95519 Z5 2.07479 -0.00001 0.00000 0.00045 0.00047 2.07526 X6 2.47188 -0.00002 0.00000 0.00012 0.00015 2.47202 Y6 0.43040 -0.00001 0.00000 -0.00023 -0.00025 0.43015 Z6 -1.68041 0.00002 0.00000 0.00018 0.00020 -1.68022 X7 1.73655 0.00000 0.00000 0.00035 0.00038 1.73693 Y7 2.16513 0.00002 0.00000 -0.00001 -0.00002 2.16511 Z7 -2.56368 0.00003 0.00000 0.00043 0.00044 -2.56324 X8 0.94091 -0.00001 0.00000 0.00000 0.00002 0.94093 Y8 -1.85213 0.00002 0.00000 0.00001 0.00000 -1.85213 Z8 -2.62251 -0.00001 0.00000 -0.00010 -0.00009 -2.62260 X9 4.44685 -0.00002 0.00000 0.00007 0.00010 4.44694 Y9 0.28235 0.00002 0.00000 -0.00017 -0.00020 0.28216 Z9 -2.29206 -0.00001 0.00000 0.00011 0.00013 -2.29193 X10 1.82787 0.00000 0.00000 0.00016 0.00017 1.82804 Y10 -3.59784 0.00000 0.00000 -0.00032 -0.00034 -3.59818 Z10 -1.92337 -0.00004 0.00000 -0.00117 -0.00117 -1.92454 X11 0.99183 -0.00001 0.00000 -0.00042 -0.00039 0.99145 Y11 -1.95249 0.00003 0.00000 0.00084 0.00083 -1.95167 Z11 -4.69333 0.00000 0.00000 -0.00011 -0.00011 -4.69344 X12 -1.80527 0.00002 0.00000 0.00012 0.00013 -1.80514 Y12 -1.74266 0.00001 0.00000 -0.00022 -0.00022 -1.74288 Z12 -1.68027 0.00002 0.00000 0.00017 0.00017 -1.68011 X13 -2.85031 -0.00001 0.00000 0.00010 0.00011 -2.85019 Y13 -3.42504 0.00003 0.00000 -0.00015 -0.00015 -3.42519 Z13 -2.29184 -0.00001 0.00000 0.00011 0.00010 -2.29174 X14 -2.77277 -0.00002 0.00000 -0.00019 -0.00017 -2.77294 Y14 -0.12586 0.00001 0.00000 -0.00029 -0.00029 -0.12615 Z14 -2.56349 0.00003 0.00000 0.00038 0.00037 -2.56312 X15 -1.92917 0.00002 0.00000 -0.00012 -0.00011 -1.92928 Y15 -1.49532 -0.00003 0.00000 0.00003 0.00003 -1.49529 Z15 1.21279 -0.00003 0.00000 -0.00002 -0.00003 1.21277 X16 -1.17375 -0.00002 0.00000 -0.00060 -0.00061 -1.17435 Y16 -3.22853 0.00000 0.00000 0.00012 0.00012 -3.22841 Z16 2.07494 -0.00001 0.00000 0.00044 0.00044 2.07537 X17 -3.89147 -0.00001 0.00000 -0.00023 -0.00023 -3.89171 Y17 -1.30308 -0.00002 0.00000 0.00009 0.00009 -1.30299 Z17 1.84865 0.00001 0.00000 -0.00021 -0.00023 1.84841 X18 -1.58819 0.00005 0.00000 0.00009 0.00011 -1.58808 Y18 3.12601 -0.00010 0.00000 -0.00008 -0.00009 3.12592 Z18 1.58368 0.00006 0.00000 -0.00002 -0.00003 1.58365 X19 -1.66005 0.00001 0.00000 -0.00017 -0.00015 -1.66020 Y19 3.26803 -0.00001 0.00000 -0.00025 -0.00025 3.26778 Z19 -0.24154 0.00006 0.00000 0.00005 0.00004 -0.24151 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-9.168999D-08 Optimization completed. -- Stationary point found. 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minutes 53.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:46:33 2010.