Entering Gaussian System, Link 0=g03 Input=b0003.gjf Output=b0003.log Initial command: l1.exe .\gxx.inp b0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4324. 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 18-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; ------------- Cyclooctanone ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.16439 -0.7787 -0.22677 C -1.12816 -0.73884 1.29323 C 0.3222 -0.79786 1.82146 C 1.22516 0.40462 1.48967 C 1.78625 0.51227 0.04604 C 1.07757 1.46837 -0.94309 C -0.08549 0.91358 -1.78186 C -1.35439 0.52405 -0.99797 O -0.99188 -1.82736 -0.82432 H -1.66735 -1.61898 1.6612 H -1.62821 0.1582 1.67734 H 0.78601 -1.71937 1.44621 H 0.26896 -0.89854 2.91311 H 2.08284 0.34206 2.17152 H 0.70915 1.33891 1.75607 H 1.86353 -0.48971 -0.3988 H 2.81908 0.87118 0.13487 H 1.83329 1.82544 -1.65537 H 0.74021 2.36327 -0.39887 H 0.2471 0.03369 -2.34708 H -0.36245 1.67445 -2.52283 H -1.66055 1.34129 -0.33452 H -2.16901 0.35207 -1.71252 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 -1.164390 -0.778703 -0.226767 2 6 0 -1.128159 -0.738841 1.293232 3 6 0 0.322203 -0.797856 1.821457 4 6 0 1.225158 0.404621 1.489667 5 6 0 1.786248 0.512274 0.046039 6 6 0 1.077567 1.468367 -0.943087 7 6 0 -0.085489 0.913576 -1.781863 8 6 0 -1.354395 0.524050 -0.997968 9 8 0 -0.991884 -1.827362 -0.824324 10 1 0 -1.667353 -1.618984 1.661197 11 1 0 -1.628207 0.158204 1.677343 12 1 0 0.786015 -1.719365 1.446206 13 1 0 0.268960 -0.898538 2.913110 14 1 0 2.082835 0.342059 2.171521 15 1 0 0.709152 1.338911 1.756071 16 1 0 1.863534 -0.489714 -0.398799 17 1 0 2.819083 0.871179 0.134873 18 1 0 1.833294 1.825436 -1.655367 19 1 0 0.740209 2.363274 -0.398865 20 1 0 0.247101 0.033687 -2.347084 21 1 0 -0.362447 1.674451 -2.522825 22 1 0 -1.660550 1.341291 -0.334524 23 1 0 -2.169008 0.352068 -1.712518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520954 0.000000 3 C 2.530919 1.544686 0.000000 4 C 3.171173 2.623774 1.539923 0.000000 5 C 3.232229 3.408012 2.648013 1.552569 0.000000 6 C 3.254045 3.839026 3.653635 2.659254 1.547486 7 C 2.538929 3.643330 4.009879 3.560862 2.646823 8 C 1.525785 2.625962 3.536605 3.585622 3.309641 9 O 1.219228 2.384847 3.128397 3.905327 3.734895 10 H 2.126841 1.095802 2.158302 3.534264 4.367878 11 H 2.172225 1.096485 2.176906 2.870128 3.800661 12 H 2.736378 2.156128 1.097777 2.169344 2.818004 13 H 3.453648 2.145099 1.097578 2.153771 3.537322 14 H 4.189554 3.500032 2.126447 1.097474 2.152814 15 H 3.453418 2.811936 2.172505 1.100059 2.183500 16 H 3.046544 3.446050 2.720329 2.184872 1.099015 17 H 4.326772 4.417542 3.444510 2.143301 1.097020 18 H 4.220017 4.903056 4.610137 3.504252 2.149743 19 H 3.678197 3.997138 3.885525 2.763702 2.172174 20 H 2.673580 3.967372 4.251334 3.976788 2.885317 21 H 3.454412 4.579584 5.045180 4.498116 3.544942 22 H 2.179945 2.694435 3.627053 3.540103 3.565460 23 H 2.120226 3.362735 4.474085 4.666595 4.331540 6 7 8 9 10 6 C 0.000000 7 C 1.537543 0.000000 8 C 2.609442 1.541539 0.000000 9 O 3.893400 3.041574 2.385519 0.000000 10 H 4.883505 4.557502 3.429534 2.584085 0.000000 11 H 3.988032 3.862211 2.714058 3.256643 1.777693 12 H 3.994416 4.255858 3.948196 2.885809 2.464815 13 H 4.596340 5.045014 4.467166 4.052266 2.415706 14 H 3.461202 4.545053 4.679032 4.809925 4.262632 15 H 2.727259 3.650937 3.536518 4.424618 3.795513 16 H 2.179008 2.771422 3.426629 3.181790 4.240990 17 H 2.133427 3.480261 4.338404 4.767143 5.353381 18 H 1.098164 2.128196 3.505301 4.692035 5.926058 19 H 1.100384 2.167045 2.851146 4.554403 5.089066 20 H 2.172369 1.097404 2.150665 2.705066 4.739491 21 H 2.147483 1.097571 2.152341 3.942561 5.482293 22 H 2.807807 2.181409 1.096254 3.275267 3.570179 23 H 3.518295 2.158970 1.097157 2.631430 3.939373 11 12 13 14 15 11 H 0.000000 12 H 3.067109 0.000000 13 H 2.498613 1.758668 0.000000 14 H 3.748313 2.541121 2.319306 0.000000 15 H 2.619831 3.074894 2.557085 1.747375 0.000000 16 H 4.113687 2.465184 3.698452 2.710440 3.052856 17 H 4.760876 3.544556 4.165768 2.229341 2.701641 18 H 5.086120 4.825160 5.544200 4.111904 3.624681 19 H 3.844785 4.480438 4.672330 3.534804 2.386218 20 H 4.441655 4.213391 5.342206 4.887004 4.330471 21 H 4.641397 5.346977 6.047176 5.458165 4.423784 22 H 2.334171 4.303986 4.391693 4.614288 3.160076 23 H 3.438199 4.795887 5.376257 5.758822 4.613976 16 17 18 19 20 16 H 0.000000 17 H 1.746400 0.000000 18 H 2.634350 2.255515 0.000000 19 H 3.066171 2.613990 1.750115 0.000000 20 H 2.585076 3.671048 2.490952 3.076635 0.000000 21 H 3.761661 4.222647 2.365704 2.490287 1.759131 22 H 3.971886 4.528625 3.766426 2.610025 3.065837 23 H 4.323870 5.344472 4.265266 3.772820 2.518258 21 22 23 21 H 0.000000 22 H 2.566072 0.000000 23 H 2.380957 1.770864 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 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 -0.755682 -1.200890 0.020350 2 6 0 -1.756567 -0.233446 -0.592496 3 6 0 -1.638752 1.170892 0.039966 4 6 0 -0.324370 1.932085 -0.213707 5 6 0 0.931000 1.496969 0.589531 6 6 0 1.963864 0.581214 -0.109968 7 6 0 1.769700 -0.940757 -0.010256 8 6 0 0.533735 -1.510173 -0.734479 9 8 0 -0.953694 -1.683177 1.122488 10 1 0 -2.760807 -0.622110 -0.389458 11 1 0 -1.625857 -0.164748 -1.678993 12 1 0 -1.804009 1.074514 1.120945 13 1 0 -2.468180 1.775464 -0.348905 14 1 0 -0.524928 2.982283 0.033901 15 1 0 -0.095145 1.925422 -1.289598 16 1 0 0.624395 1.047295 1.544320 17 1 0 1.466724 2.415379 0.859674 18 1 0 2.947427 0.799486 0.326983 19 1 0 2.041691 0.870251 -1.168857 20 1 0 1.714097 -1.242719 1.043320 21 1 0 2.662306 -1.424587 -0.427179 22 1 0 0.491694 -1.142845 -1.766504 23 1 0 0.622582 -2.603041 -0.773199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154702 1.7375900 1.0826728 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.428031820974 -2.269352904203 0.038455475728 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 -1.428031820974 -2.269352904203 0.038455475728 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 -1.428031820974 -2.269352904203 0.038455475728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.428031820974 -2.269352904203 0.038455475728 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.319431440587 -0.441148574447 -1.119655568386 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 C2 Shell 6 SP 3 bf 17 - 20 -3.319431440587 -0.441148574447 -1.119655568386 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 C2 Shell 7 SP 1 bf 21 - 24 -3.319431440587 -0.441148574447 -1.119655568386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.319431440587 -0.441148574447 -1.119655568386 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.096792703296 2.212666062246 0.075524618796 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 10 SP 3 bf 32 - 35 -3.096792703296 2.212666062246 0.075524618796 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 11 SP 1 bf 36 - 39 -3.096792703296 2.212666062246 0.075524618796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.096792703296 2.212666062246 0.075524618796 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.612971034813 3.651110643082 -0.403846945275 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 C4 Shell 14 SP 3 bf 47 - 50 -0.612971034813 3.651110643082 -0.403846945275 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 C4 Shell 15 SP 1 bf 51 - 54 -0.612971034813 3.651110643082 -0.403846945275 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.612971034813 3.651110643082 -0.403846945275 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.759335177858 2.828861568480 1.114052626991 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 C5 Shell 18 SP 3 bf 62 - 65 1.759335177858 2.828861568480 1.114052626991 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 C5 Shell 19 SP 1 bf 66 - 69 1.759335177858 2.828861568480 1.114052626991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.759335177858 2.828861568480 1.114052626991 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.711165859098 1.098336123481 -0.207808465492 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 22 SP 3 bf 77 - 80 3.711165859098 1.098336123481 -0.207808465492 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 23 SP 1 bf 81 - 84 3.711165859098 1.098336123481 -0.207808465492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.711165859098 1.098336123481 -0.207808465492 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 3.344248126783 -1.777772716491 -0.019380914987 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 C7 Shell 26 SP 3 bf 92 - 95 3.344248126783 -1.777772716491 -0.019380914987 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 C7 Shell 27 SP 1 bf 96 - 99 3.344248126783 -1.777772716491 -0.019380914987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 3.344248126783 -1.777772716491 -0.019380914987 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 1.008612968027 -2.853813204610 -1.387964735284 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 30 SP 3 bf 107 - 110 1.008612968027 -2.853813204610 -1.387964735284 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 31 SP 1 bf 111 - 114 1.008612968027 -2.853813204610 -1.387964735284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 1.008612968027 -2.853813204610 -1.387964735284 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 -1.802221363361 -3.180743254240 2.121194031226 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 O9 Shell 34 SP 3 bf 122 - 125 -1.802221363361 -3.180743254240 2.121194031226 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 O9 Shell 35 SP 1 bf 126 - 129 -1.802221363361 -3.180743254240 2.121194031226 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 -1.802221363361 -3.180743254240 2.121194031226 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 -5.217168755484 -1.175617494592 -0.735968935278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 -5.217168755484 -1.175617494592 -0.735968935278 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 -3.072423996694 -0.311328384064 -3.172836527510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 -3.072423996694 -0.311328384064 -3.172836527510 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -3.409083290866 2.030537000176 2.118278789892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -3.409083290866 2.030537000176 2.118278789892 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -4.664183829106 3.355141085117 -0.659334482792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -4.664183829106 3.355141085117 -0.659334482792 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.991970494219 5.635698230509 0.064063521774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.991970494219 5.635698230509 0.064063521774 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.179798140586 3.638519536873 -2.436986492489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.179798140586 3.638519536873 -2.436986492489 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 1.179934742360 1.979100939447 2.918341598896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 1.179934742360 1.979100939447 2.918341598896 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 2.771707247540 4.564404144343 1.624548630362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 2.771707247540 4.564404144343 1.624548630362 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.569830480157 1.510809885910 0.617908182127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.569830480157 1.510809885910 0.617908182127 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 3.858237658295 1.644535751060 -2.208819297552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 3.858237658295 1.644535751060 -2.208819297552 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 3.239174789155 -2.348398361731 1.971589387282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 3.239174789155 -2.348398361731 1.971589387282 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.031028302010 -2.692080213872 -0.807250656435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.031028302010 -2.692080213872 -0.807250656435 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 61 S 3 bf 160 - 160 0.929166578218 -2.159663742060 -3.338208280971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 62 S 1 bf 161 - 161 0.929166578218 -2.159663742060 -3.338208280971 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 63 S 3 bf 162 - 162 1.176508823531 -4.919034328425 -1.461134239662 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 64 S 1 bf 163 - 163 1.176508823531 -4.919034328425 -1.461134239662 0.1612777588D+00 0.1000000000D+01 There are 163 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. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8885303210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -388.506448509 A.U. after 14 cycles Convg = 0.3044D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 163 NOA= 35 NOB= 35 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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= 72 IRICut= 72 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 69 vectors were produced by pass 4. 31 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 379 with in-core refinement. Isotropic polarizability for W= 0.000000 81.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12946 -10.26650 -10.19004 -10.18749 -10.18738 Alpha occ. eigenvalues -- -10.18671 -10.18493 -10.18345 -10.18215 -1.02951 Alpha occ. eigenvalues -- -0.81534 -0.78215 -0.75809 -0.68622 -0.66259 Alpha occ. eigenvalues -- -0.57926 -0.56925 -0.52317 -0.47889 -0.47551 Alpha occ. eigenvalues -- -0.44765 -0.43169 -0.42245 -0.41460 -0.41208 Alpha occ. eigenvalues -- -0.38954 -0.37579 -0.36126 -0.34432 -0.34116 Alpha occ. eigenvalues -- -0.33323 -0.32359 -0.31170 -0.30307 -0.23508 Alpha virt. eigenvalues -- -0.01671 0.08186 0.09963 0.11029 0.12936 Alpha virt. eigenvalues -- 0.13547 0.14696 0.15366 0.16479 0.16679 Alpha virt. eigenvalues -- 0.17047 0.17262 0.19120 0.19287 0.20308 Alpha virt. eigenvalues -- 0.21192 0.23569 0.23969 0.26376 0.27535 Alpha virt. eigenvalues -- 0.30046 0.30786 0.33698 0.34228 0.46419 Alpha virt. eigenvalues -- 0.51409 0.53160 0.53900 0.54218 0.55621 Alpha virt. eigenvalues -- 0.58011 0.60576 0.61409 0.62767 0.63935 Alpha virt. eigenvalues -- 0.66319 0.69594 0.70208 0.71766 0.73457 Alpha virt. eigenvalues -- 0.75750 0.76984 0.78911 0.79784 0.80437 Alpha virt. eigenvalues -- 0.83193 0.85215 0.85633 0.86712 0.87637 Alpha virt. eigenvalues -- 0.87737 0.91271 0.92041 0.92847 0.94866 Alpha virt. eigenvalues -- 0.95848 0.96287 0.96653 0.97055 0.98094 Alpha virt. eigenvalues -- 0.99224 1.02553 1.08308 1.11127 1.12247 Alpha virt. eigenvalues -- 1.19722 1.23327 1.26176 1.29703 1.34628 Alpha virt. eigenvalues -- 1.40878 1.48482 1.55885 1.56792 1.61230 Alpha virt. eigenvalues -- 1.64017 1.67945 1.68915 1.69414 1.73842 Alpha virt. eigenvalues -- 1.74859 1.77671 1.84429 1.85663 1.86566 Alpha virt. eigenvalues -- 1.87636 1.88121 1.88639 1.91276 1.96314 Alpha virt. eigenvalues -- 1.97307 2.01069 2.01429 2.04719 2.09917 Alpha virt. eigenvalues -- 2.14191 2.16367 2.19280 2.26363 2.27724 Alpha virt. eigenvalues -- 2.28101 2.32320 2.34731 2.38506 2.40581 Alpha virt. eigenvalues -- 2.40883 2.42215 2.47912 2.48755 2.53186 Alpha virt. eigenvalues -- 2.61192 2.63690 2.68827 2.69367 2.70540 Alpha virt. eigenvalues -- 2.71007 2.76580 2.98559 2.98841 4.04591 Alpha virt. eigenvalues -- 4.09743 4.16756 4.21281 4.40959 4.47485 Alpha virt. eigenvalues -- 4.54250 4.57816 4.61073 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.12946 -10.26650 -10.19004 -10.18749 -10.18738 1 1 C 1S -0.00001 0.99301 -0.00009 -0.00148 -0.00161 2 2S 0.00037 0.04919 -0.00036 -0.00030 -0.00042 3 2PX 0.00003 -0.00003 0.00011 0.00012 -0.00012 4 2PY 0.00005 -0.00014 -0.00020 -0.00004 0.00006 5 2PZ -0.00001 0.00072 0.00005 -0.00003 0.00000 6 3S -0.00246 -0.01292 0.00260 0.00367 0.00464 7 3PX 0.00070 -0.00127 -0.00136 -0.00322 0.00384 8 3PY 0.00172 -0.00268 0.00078 0.00285 -0.00088 9 3PZ -0.00425 0.00455 0.00099 -0.00135 -0.00183 10 4XX -0.00003 -0.00914 -0.00016 -0.00027 -0.00033 11 4YY -0.00016 -0.00901 -0.00010 -0.00019 -0.00022 12 4ZZ -0.00076 -0.00834 -0.00010 -0.00019 -0.00029 13 4XY -0.00008 0.00004 -0.00004 0.00011 0.00008 14 4XZ 0.00013 -0.00021 0.00000 -0.00013 0.00015 15 4YZ 0.00035 -0.00049 0.00001 0.00010 -0.00004 16 2 C 1S 0.00003 0.00134 0.03828 0.99063 0.05765 17 2S 0.00019 -0.00010 0.00179 0.05056 0.00256 18 2PX 0.00002 -0.00014 -0.00006 0.00013 -0.00013 19 2PY -0.00001 0.00007 -0.00001 0.00004 0.00002 20 2PZ 0.00000 -0.00003 -0.00004 0.00008 0.00001 21 3S -0.00138 0.00390 0.00310 -0.02186 0.00100 22 3PX -0.00100 0.00233 0.00025 -0.00156 0.00035 23 3PY 0.00024 -0.00169 0.00267 -0.00021 -0.00025 24 3PZ 0.00045 -0.00066 0.00004 -0.00168 0.00076 25 4XX -0.00001 -0.00017 -0.00048 -0.00887 -0.00069 26 4YY 0.00003 -0.00034 -0.00075 -0.00898 -0.00063 27 4ZZ 0.00001 -0.00021 -0.00052 -0.00886 -0.00059 28 4XY 0.00005 0.00009 0.00003 0.00005 -0.00002 29 4XZ 0.00000 -0.00013 -0.00004 -0.00009 0.00003 30 4YZ 0.00000 0.00014 -0.00011 -0.00003 -0.00008 31 3 C 1S -0.00003 -0.00012 0.99215 -0.03838 -0.00238 32 2S -0.00014 -0.00034 0.05017 -0.00219 -0.00002 33 2PX -0.00002 -0.00008 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(A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.74859 1.77671 1.84429 1.85663 1.86566 1 1 C 1S 0.00791 0.00929 -0.01528 0.01499 0.00937 2 2S 0.16495 0.19067 -0.22715 0.36505 0.38983 3 2PX -0.14708 0.06415 0.19355 -0.00450 0.16215 4 2PY 0.10065 0.00094 -0.13245 0.06944 -0.02719 5 2PZ 0.00566 -0.00998 0.04851 -0.06150 -0.10647 6 3S -0.12932 -0.23966 0.57621 -0.94997 -1.10251 7 3PX 1.23147 -1.42843 -0.16563 0.73292 -1.20736 8 3PY -1.20303 0.39512 0.36193 -0.84129 0.19163 9 3PZ 0.63124 0.64431 -1.03355 1.07731 0.65405 10 4XX -0.08757 -0.11889 -0.05204 -0.18797 -0.14191 11 4YY -0.01195 0.03423 0.08127 0.10128 0.05506 12 4ZZ 0.07733 0.06009 -0.03156 0.06081 0.05972 13 4XY -0.04317 -0.08440 -0.30598 0.21733 0.06048 14 4XZ -0.11517 -0.22666 0.09294 -0.05874 0.16698 15 4YZ 0.02151 0.08091 -0.01620 -0.01721 -0.02557 16 2 C 1S -0.02085 0.05461 0.01526 -0.06020 -0.01617 17 2S -0.16849 1.20252 -0.04360 -0.71662 -0.19538 18 2PX 0.14042 0.22250 -0.15160 0.05436 0.00574 19 2PY -0.08055 0.05046 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0.14651 120 4YZ -0.03889 -0.06429 -0.09362 -0.26064 -0.02239 121 9 O 1S 0.01393 0.00909 -0.01791 0.01714 0.00668 122 2S 0.19287 0.11133 -0.32188 0.29918 0.09038 123 2PX -0.02661 0.10299 -0.15443 0.00287 -0.09143 124 2PY -0.01622 -0.08305 0.04880 0.02337 0.00724 125 2PZ 0.02340 0.02042 0.00999 0.03410 0.00273 126 3S -0.85989 -0.56035 1.12142 -1.08829 -0.35129 127 3PX -0.21366 0.03618 0.34489 -0.16941 0.28045 128 3PY 0.05488 -0.04818 0.02917 -0.10328 -0.10848 129 3PZ 0.21572 0.11618 -0.25368 0.21987 0.05528 130 4XX -0.28824 -0.04107 0.30729 0.21474 -0.15081 131 4YY 0.31920 0.08491 -0.29837 -0.27866 0.14861 132 4ZZ 0.08257 0.01901 -0.19286 0.21873 0.05692 133 4XY -0.10974 0.00649 0.05280 0.42264 0.07102 134 4XZ -0.25067 0.22932 -0.12592 0.21364 -0.08896 135 4YZ 0.14253 -0.11842 -0.04528 -0.01866 0.06050 136 10 H 1S -0.05484 0.27465 0.03895 -0.26072 -0.07088 137 2S -0.18562 0.07942 0.02527 -0.23923 -0.08619 138 11 H 1S -0.04886 0.05915 0.13207 -0.17287 -0.05270 139 2S 0.03473 0.12389 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0.00059 0.00128 147 2S 0.00030 -0.00101 0.00271 0.00480 -0.00217 148 16 H 1S 0.00122 -0.00379 -0.00606 -0.01018 -0.00470 149 2S -0.00265 0.00339 0.00869 0.01315 0.02114 150 17 H 1S -0.00020 0.00119 0.00517 0.00910 0.00517 151 2S -0.00070 0.00235 0.00657 0.01461 0.01343 152 18 H 1S -0.00022 -0.00010 -0.00281 -0.00598 -0.00334 153 2S -0.00008 -0.00008 -0.00812 -0.00840 -0.00755 154 19 H 1S 0.00067 -0.00193 -0.00281 0.00275 0.00151 155 2S 0.00102 -0.00306 -0.00241 0.00075 -0.00180 156 20 H 1S 0.00172 -0.00411 -0.00759 -0.00396 -0.00867 157 2S -0.00559 0.00992 0.07825 -0.03357 0.01015 158 21 H 1S -0.00104 0.00014 0.00468 0.01334 0.00973 159 2S -0.00163 0.00091 0.01136 0.03405 0.02385 160 22 H 1S -0.00477 0.01083 0.03204 0.00131 -0.02633 161 2S -0.00502 0.01233 0.10381 -0.02165 -0.05265 162 23 H 1S 0.00276 -0.00506 0.00216 0.03726 0.02937 163 2S -0.00192 0.00450 0.03378 -0.00078 0.03447 126 127 128 129 130 126 3S 0.78658 127 3PX -0.01298 0.36330 128 3PY -0.05250 -0.07427 0.26528 129 3PZ 0.16599 -0.00224 0.02431 0.17513 130 4XX -0.01218 0.00543 -0.00196 0.00051 0.00054 131 4YY -0.01053 -0.00197 0.01302 0.00227 0.00023 132 4ZZ -0.02538 -0.00290 -0.00636 -0.02292 0.00012 133 4XY 0.00245 0.00888 0.00310 0.00089 0.00007 134 4XZ 0.00285 -0.02014 0.00104 0.00167 -0.00035 135 4YZ 0.00732 0.00100 -0.01800 0.00352 0.00019 136 10 H 1S -0.01685 0.02068 0.00918 0.02072 0.00208 137 2S 0.00334 -0.02309 0.01860 0.02800 0.00136 138 11 H 1S 0.02848 -0.01181 0.03049 -0.01481 -0.00146 139 2S 0.02039 -0.05337 0.06616 -0.01998 -0.00214 140 12 H 1S -0.00256 -0.00293 -0.00057 -0.00395 -0.00029 141 2S 0.01595 -0.04109 0.03689 0.00785 -0.00119 142 13 H 1S 0.00878 0.01368 0.00672 0.00620 -0.00055 143 2S 0.01278 0.02660 0.01378 0.01458 -0.00060 144 14 H 1S 0.00511 -0.00367 -0.00374 -0.00401 -0.00038 145 2S 0.00527 -0.00304 -0.00868 -0.00605 -0.00040 146 15 H 1S -0.00335 0.00260 0.00177 0.00241 0.00005 147 2S -0.00158 0.00221 0.00510 0.00014 -0.00017 148 16 H 1S -0.00390 -0.00359 -0.00617 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0.00000 0.00029 0.00016 156 20 H 1S -0.00052 0.00001 -0.00019 0.00107 0.00031 157 2S -0.00130 -0.00185 0.00110 -0.00176 0.00131 158 21 H 1S -0.00046 -0.00083 0.00043 -0.00112 -0.00030 159 2S 0.00012 -0.00200 0.00105 -0.00203 -0.00097 160 22 H 1S -0.00092 -0.00039 0.00075 -0.00029 -0.00014 161 2S -0.00165 0.00090 0.00171 -0.00273 0.00011 162 23 H 1S 0.00243 -0.00148 -0.00070 0.00071 -0.00100 163 2S 0.00141 -0.00192 -0.00053 0.00038 0.00021 136 137 138 139 140 136 10 H 1S 0.21366 137 2S 0.15935 0.14037 138 11 H 1S -0.02642 -0.04479 0.21567 139 2S -0.05110 -0.04417 0.17387 0.16773 140 12 H 1S -0.01442 -0.01316 0.02753 0.05137 0.21344 141 2S -0.01469 -0.00694 0.05237 0.07890 0.16390 142 13 H 1S -0.01712 -0.01955 -0.01400 -0.01636 -0.02300 143 2S -0.01712 -0.02111 -0.01434 -0.01744 -0.04720 144 14 H 1S -0.00900 -0.02059 0.00394 0.00050 -0.00943 145 2S -0.01998 -0.03103 0.00606 0.00091 -0.00761 146 15 H 1S 0.00350 0.00762 -0.00125 0.01399 0.02753 147 2S -0.00277 0.00005 0.01475 0.03016 0.05148 148 16 H 1S -0.00169 -0.00354 0.00003 0.00213 -0.00260 149 2S -0.00088 -0.00334 0.00441 0.00931 0.01313 150 17 H 1S 0.00245 0.00557 -0.00195 -0.00030 0.00423 151 2S 0.00448 0.00889 -0.00342 -0.00116 0.00739 152 18 H 1S -0.00071 -0.00107 0.00098 0.00004 -0.00163 153 2S -0.00050 0.00021 0.00087 0.00081 -0.00194 154 19 H 1S 0.00020 0.00017 -0.00126 -0.00105 -0.00195 155 2S -0.00048 -0.00028 -0.00237 0.00048 0.00149 156 20 H 1S -0.00169 -0.00168 -0.00171 0.00137 -0.00117 157 2S 0.00194 -0.00537 -0.00848 -0.01305 -0.00362 158 21 H 1S 0.00278 0.00701 -0.00217 -0.00016 -0.00006 159 2S 0.00797 0.01346 -0.00324 0.00012 -0.00206 160 22 H 1S 0.00684 0.00764 -0.00806 0.00148 -0.00128 161 2S 0.00378 -0.00404 0.00231 0.00233 0.00218 162 23 H 1S -0.00938 -0.01974 0.00452 0.00437 -0.00188 163 2S -0.01786 -0.03045 0.00354 -0.00403 -0.00249 141 142 143 144 145 141 2S 0.15342 142 13 H 1S -0.04514 0.21579 143 2S -0.04944 0.17472 0.16075 144 14 H 1S -0.00831 -0.02054 -0.02049 0.21622 145 2S 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150 146 15 H 1S 0.21447 147 2S 0.17605 0.16724 148 16 H 1S 0.02228 0.04345 0.21344 149 2S 0.04178 0.06256 0.16655 0.15287 150 17 H 1S 0.00179 0.00855 -0.02211 -0.04388 0.21641 151 2S 0.00702 0.01326 -0.04678 -0.04733 0.17625 152 18 H 1S 0.00560 0.00114 -0.00285 -0.00132 -0.02458 153 2S 0.01295 0.00670 0.00130 0.00201 -0.02645 154 19 H 1S -0.00358 0.01451 0.02519 0.04652 -0.00399 155 2S 0.01306 0.03120 0.04821 0.06836 -0.00013 156 20 H 1S -0.00126 0.00367 -0.00108 0.01438 0.00338 157 2S 0.00056 0.00762 0.01211 0.02794 0.00257 158 21 H 1S -0.00210 -0.00438 0.00431 0.00049 -0.00845 159 2S -0.00489 -0.00736 0.01077 0.00627 -0.02144 160 22 H 1S -0.00303 0.00069 0.00045 0.00411 -0.00165 161 2S 0.00171 0.00754 0.00498 0.01134 -0.00108 162 23 H 1S 0.00142 -0.00089 -0.00130 0.00132 0.00183 163 2S 0.00225 -0.00007 -0.00315 -0.00122 0.00375 151 152 153 154 155 151 2S 0.16054 152 18 H 1S -0.02550 0.21611 153 2S -0.02663 0.17616 0.16142 154 19 H 1S -0.00045 -0.02217 -0.04631 0.21477 155 2S 0.00321 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-0.00019 -0.00077 -0.00303 -0.00042 -0.00215 160 22 H 1S 0.00000 0.00000 0.00001 0.00000 0.00036 161 2S -0.00001 0.00000 0.00004 0.00043 0.00432 162 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 163 2S 0.00000 0.00000 -0.00016 0.00000 -0.00002 156 157 158 159 160 156 20 H 1S 0.21304 157 2S 0.10609 0.15227 158 21 H 1S -0.00046 -0.00689 0.21594 159 2S -0.00737 -0.02023 0.11579 0.16270 160 22 H 1S 0.00000 0.00041 0.00000 -0.00024 0.21567 161 2S 0.00041 0.00520 -0.00031 -0.00152 0.11464 162 23 H 1S -0.00001 -0.00028 -0.00002 -0.00100 -0.00049 163 2S -0.00031 -0.00009 -0.00107 -0.00489 -0.00680 161 162 163 161 2S 0.16892 162 23 H 1S -0.00766 0.21336 163 2S -0.01843 0.10482 0.13741 Gross orbital populations: 1 1 1 C 1S 1.99233 2 2S 0.73513 3 2PX 0.68741 4 2PY 0.56651 5 2PZ 0.68432 6 3S 0.41714 7 3PX 0.16098 8 3PY 0.20910 9 3PZ 0.05835 10 4XX -0.00692 11 4YY -0.01256 12 4ZZ 0.00541 13 4XY 0.00944 14 4XZ 0.02865 15 4YZ 0.01878 16 2 C 1S 1.99218 17 2S 0.68320 18 2PX 0.71254 19 2PY 0.69844 20 2PZ 0.71144 21 3S 0.60235 22 3PX 0.31537 23 3PY 0.28338 24 3PZ 0.30609 25 4XX 0.00392 26 4YY -0.00406 27 4ZZ 0.00776 28 4XY 0.00940 29 4XZ 0.00335 30 4YZ 0.00550 31 3 C 1S 1.99216 32 2S 0.68167 33 2PX 0.70162 34 2PY 0.67614 35 2PZ 0.71503 36 3S 0.59899 37 3PX 0.28843 38 3PY 0.26026 39 3PZ 0.32608 40 4XX 0.00017 41 4YY -0.00254 42 4ZZ 0.00719 43 4XY 0.01113 44 4XZ 0.00470 45 4YZ 0.00528 46 4 C 1S 1.99214 47 2S 0.67996 48 2PX 0.68662 49 2PY 0.70526 50 2PZ 0.70249 51 3S 0.59508 52 3PX 0.25284 53 3PY 0.31757 54 3PZ 0.30567 55 4XX -0.00251 56 4YY 0.00502 57 4ZZ 0.00636 58 4XY 0.00734 59 4XZ 0.00674 60 4YZ 0.00243 61 5 C 1S 1.99215 62 2S 0.67904 63 2PX 0.69073 64 2PY 0.70807 65 2PZ 0.69607 66 3S 0.59901 67 3PX 0.26916 68 3PY 0.30955 69 3PZ 0.30223 70 4XX -0.00284 71 4YY 0.00149 72 4ZZ 0.00164 73 4XY 0.01054 74 4XZ 0.00774 75 4YZ 0.00664 76 6 C 1S 1.99214 77 2S 0.68085 78 2PX 0.70083 79 2PY 0.68770 80 2PZ 0.70586 81 3S 0.59191 82 3PX 0.30854 83 3PY 0.25568 84 3PZ 0.31152 85 4XX 0.00308 86 4YY -0.00214 87 4ZZ 0.00584 88 4XY 0.00689 89 4XZ 0.00554 90 4YZ 0.00632 91 7 C 1S 1.99216 92 2S 0.68153 93 2PX 0.68759 94 2PY 0.69375 95 2PZ 0.71514 96 3S 0.59707 97 3PX 0.28118 98 3PY 0.26446 99 3PZ 0.32424 100 4XX 0.00115 101 4YY -0.00238 102 4ZZ 0.00589 103 4XY 0.00917 104 4XZ 0.00579 105 4YZ 0.00632 106 8 C 1S 1.99217 107 2S 0.68252 108 2PX 0.69635 109 2PY 0.71853 110 2PZ 0.70708 111 3S 0.60351 112 3PX 0.26885 113 3PY 0.33666 114 3PZ 0.30039 115 4XX -0.00330 116 4YY 0.00828 117 4ZZ 0.00526 118 4XY 0.00407 119 4XZ 0.00744 120 4YZ 0.00404 121 9 O 1S 1.99251 122 2S 0.90582 123 2PX 1.06345 124 2PY 0.89535 125 2PZ 0.90648 126 3S 1.05201 127 3PX 0.65392 128 3PY 0.55784 129 3PZ 0.43920 130 4XX -0.01434 131 4YY -0.00913 132 4ZZ -0.00095 133 4XY 0.00176 134 4XZ 0.00640 135 4YZ 0.00840 136 10 H 1S 0.52646 137 2S 0.31051 138 11 H 1S 0.53138 139 2S 0.33385 140 12 H 1S 0.52808 141 2S 0.31553 142 13 H 1S 0.53168 143 2S 0.32976 144 14 H 1S 0.53250 145 2S 0.32995 146 15 H 1S 0.53013 147 2S 0.34083 148 16 H 1S 0.52802 149 2S 0.32443 150 17 H 1S 0.53276 151 2S 0.33100 152 18 H 1S 0.53229 153 2S 0.33230 154 19 H 1S 0.53062 155 2S 0.34127 156 20 H 1S 0.52729 157 2S 0.31359 158 21 H 1S 0.53195 159 2S 0.33256 160 22 H 1S 0.53169 161 2S 0.33532 162 23 H 1S 0.52529 163 2S 0.30929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515918 0.333342 -0.028490 -0.006454 0.007173 -0.005007 2 C 0.333342 5.257033 0.364089 -0.044479 -0.002846 0.001819 3 C -0.028490 0.364089 4.982795 0.378039 -0.036346 0.001423 4 C -0.006454 -0.044479 0.378039 5.017722 0.366762 -0.033761 5 C 0.007173 -0.002846 -0.036346 0.366762 5.023647 0.372494 6 C -0.005007 0.001819 0.001423 -0.033761 0.372494 5.001144 7 C -0.026111 0.003068 -0.000109 0.000052 -0.039370 0.383857 8 C 0.325153 -0.116546 0.002279 0.003634 -0.003434 -0.046592 9 O 0.540892 -0.078248 -0.003799 -0.000337 -0.000344 -0.000193 10 H -0.024795 0.349352 -0.021748 0.004718 -0.000078 -0.000029 11 H -0.025892 0.336929 -0.034150 -0.005694 -0.000301 0.000021 12 H -0.005707 -0.044805 0.371951 -0.038727 -0.007110 -0.000012 13 H 0.004661 -0.036414 0.369927 -0.035054 0.004503 -0.000124 14 H 0.000023 0.005176 -0.035088 0.370632 -0.034374 0.003899 15 H -0.000931 -0.005801 -0.040989 0.369902 -0.043941 -0.008411 16 H 0.001480 -0.000224 -0.007357 -0.043483 0.374897 -0.041337 17 H -0.000071 -0.000040 0.004005 -0.035591 0.369892 -0.035322 18 H -0.000017 -0.000017 -0.000098 0.004305 -0.034515 0.369457 19 H -0.000556 0.000053 0.000083 -0.008973 -0.043787 0.369683 20 H -0.006387 0.000973 -0.000001 -0.000118 -0.005879 -0.035643 21 H 0.004315 -0.000224 -0.000001 -0.000127 0.004827 -0.035914 22 H -0.025361 0.003246 -0.000120 0.000075 -0.000574 -0.005452 23 H -0.023106 0.005407 0.000033 -0.000038 -0.000053 0.004581 7 8 9 10 11 12 1 C -0.026111 0.325153 0.540892 -0.024795 -0.025892 -0.005707 2 C 0.003068 -0.116546 -0.078248 0.349352 0.336929 -0.044805 3 C -0.000109 0.002279 -0.003799 -0.021748 -0.034150 0.371951 4 C 0.000052 0.003634 -0.000337 0.004718 -0.005694 -0.038727 5 C -0.039370 -0.003434 -0.000344 -0.000078 -0.000301 -0.007110 6 C 0.383857 -0.046592 -0.000193 -0.000029 0.000021 -0.000012 7 C 4.983473 0.359953 -0.005807 -0.000042 0.000142 0.000046 8 C 0.359953 5.274943 -0.080254 0.005982 0.002999 0.000702 9 O -0.005807 -0.080254 8.061458 0.000857 0.003824 0.006230 10 H -0.000042 0.005982 0.000857 0.563831 -0.032630 -0.002286 11 H 0.000142 0.002999 0.003824 -0.032630 0.612309 0.006101 12 H 0.000046 0.000702 0.006230 -0.002286 0.006101 0.582655 13 H 0.000002 -0.000268 0.000006 -0.005522 -0.003987 -0.035018 14 H -0.000074 -0.000032 -0.000005 -0.000171 0.000022 -0.001601 15 H 0.000143 -0.000011 0.000011 0.000005 0.004942 0.005427 16 H -0.006475 -0.000615 0.001148 -0.000019 0.000073 0.005647 17 H 0.004535 -0.000037 0.000010 0.000002 -0.000002 0.000223 18 H -0.035952 0.005453 -0.000007 0.000000 0.000000 -0.000001 19 H -0.040116 -0.005970 -0.000001 0.000000 0.000005 0.000019 20 H 0.370566 -0.047787 0.010024 -0.000008 -0.000045 -0.000072 21 H 0.368483 -0.035306 0.000062 0.000002 0.000000 0.000001 22 H -0.036735 0.337356 0.003885 -0.000083 0.000669 -0.000046 23 H -0.020477 0.350236 -0.000695 -0.000367 -0.000113 -0.000006 13 14 15 16 17 18 1 C 0.004661 0.000023 -0.000931 0.001480 -0.000071 -0.000017 2 C -0.036414 0.005176 -0.005801 -0.000224 -0.000040 -0.000017 3 C 0.369927 -0.035088 -0.040989 -0.007357 0.004005 -0.000098 4 C -0.035054 0.370632 0.369902 -0.043483 -0.035591 0.004305 5 C 0.004503 -0.034374 -0.043941 0.374897 0.369892 -0.034515 6 C -0.000124 0.003899 -0.008411 -0.041337 -0.035322 0.369457 7 C 0.000002 -0.000074 0.000143 -0.006475 0.004535 -0.035952 8 C -0.000268 -0.000032 -0.000011 -0.000615 -0.000037 0.005453 9 O 0.000006 -0.000005 0.000011 0.001148 0.000010 -0.000007 10 H -0.005522 -0.000171 0.000005 -0.000019 0.000002 0.000000 11 H -0.003987 0.000022 0.004942 0.000073 -0.000002 0.000000 12 H -0.035018 -0.001601 0.005427 0.005647 0.000223 -0.000001 13 H 0.606570 -0.006471 -0.001356 0.000200 -0.000213 0.000002 14 H -0.006471 0.606346 -0.036427 0.001679 -0.011095 -0.000236 15 H -0.001356 -0.036427 0.613501 0.004997 0.001960 0.000173 16 H 0.000200 0.001679 0.004997 0.585584 -0.034426 0.000272 17 H -0.000213 -0.011095 0.001960 -0.034426 0.608998 -0.009365 18 H 0.000002 -0.000236 0.000173 0.000272 -0.009365 0.609463 19 H -0.000006 0.000237 0.007315 0.005335 0.000431 -0.036558 20 H 0.000001 0.000000 0.000035 0.004844 0.000070 -0.003017 21 H 0.000000 0.000003 -0.000027 0.000117 -0.000196 -0.004629 22 H -0.000007 0.000003 0.000440 0.000125 -0.000011 0.000044 23 H 0.000002 0.000000 0.000000 -0.000006 0.000002 -0.000170 19 20 21 22 23 1 C -0.000556 -0.006387 0.004315 -0.025361 -0.023106 2 C 0.000053 0.000973 -0.000224 0.003246 0.005407 3 C 0.000083 -0.000001 -0.000001 -0.000120 0.000033 4 C -0.008973 -0.000118 -0.000127 0.000075 -0.000038 5 C -0.043787 -0.005879 0.004827 -0.000574 -0.000053 6 C 0.369683 -0.035643 -0.035914 -0.005452 0.004581 7 C -0.040116 0.370566 0.368483 -0.036735 -0.020477 8 C -0.005970 -0.047787 -0.035306 0.337356 0.350236 9 O -0.000001 0.010024 0.000062 0.003885 -0.000695 10 H 0.000000 -0.000008 0.000002 -0.000083 -0.000367 11 H 0.000005 -0.000045 0.000000 0.000669 -0.000113 12 H 0.000019 -0.000072 0.000001 -0.000046 -0.000006 13 H -0.000006 0.000001 0.000000 -0.000007 0.000002 14 H 0.000237 0.000000 0.000003 0.000003 0.000000 15 H 0.007315 0.000035 -0.000027 0.000440 0.000000 16 H 0.005335 0.004844 0.000117 0.000125 -0.000006 17 H 0.000431 0.000070 -0.000196 -0.000011 0.000002 18 H -0.036558 -0.003017 -0.004629 0.000044 -0.000170 19 H 0.617240 0.005448 -0.003088 0.005116 -0.000019 20 H 0.005448 0.577483 -0.034943 0.006024 -0.000690 21 H -0.003088 -0.034943 0.610210 -0.002075 -0.006984 22 H 0.005116 0.006024 -0.002075 0.613863 -0.033369 23 H -0.000019 -0.000690 -0.006984 -0.033369 0.560414 Mulliken atomic charges: 1 1 C 0.445927 2 C -0.330845 3 C -0.266329 4 C -0.263005 5 C -0.271244 6 C -0.260581 7 C -0.263050 8 C -0.331839 9 O -0.458718 10 H 0.163029 11 H 0.134775 12 H 0.156389 13 H 0.138565 14 H 0.137554 15 H 0.129044 16 H 0.147545 17 H 0.136242 18 H 0.135413 19 H 0.128107 20 H 0.159122 21 H 0.135494 22 H 0.132988 23 H 0.165417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445927 2 C -0.033041 3 C 0.028625 4 C 0.003593 5 C 0.012543 6 C 0.002939 7 C 0.031566 8 C -0.033434 9 O -0.458718 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.719462 2 C -0.066324 3 C 0.162003 4 C 0.107968 5 C 0.084249 6 C 0.124500 7 C 0.151841 8 C -0.071734 9 O -0.636562 10 H -0.022084 11 H -0.030134 12 H -0.029086 13 H -0.061934 14 H -0.058816 15 H -0.044928 16 H -0.027157 17 H -0.057382 18 H -0.061607 19 H -0.051159 20 H -0.020162 21 H -0.062495 22 H -0.030552 23 H -0.017907 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.719462 2 C -0.118542 3 C 0.070983 4 C 0.004225 5 C -0.000290 6 C 0.011733 7 C 0.069184 8 C -0.120193 9 O -0.636562 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1227.9436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6741 Y= 1.4511 Z= -2.0326 Tot= 2.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9486 YY= -57.7938 ZZ= -58.2617 XY= -2.3562 XZ= 2.3310 YZ= 4.2295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0528 YY= -0.7924 ZZ= -1.2603 XY= -2.3562 XZ= 2.3310 YZ= 4.2295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3360 YYY= -1.9456 ZZZ= 0.8911 XYY= 2.6999 XXY= -0.8463 XXZ= -0.3681 XZZ= 1.4743 YZZ= 2.4644 YYZ= -5.2023 XYZ= -3.2163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.0187 YYYY= -683.9205 ZZZZ= -207.7089 XXXY= 4.0480 XXXZ= 0.9124 YYYX= -3.0114 YYYZ= 9.9743 ZZZX= -1.1120 ZZZY= -2.7444 XXYY= -237.4522 XXZZ= -161.1274 YYZZ= -159.5794 XXYZ= 2.5934 YYXZ= 5.2696 ZZXY= -3.1791 N-N= 4.758885303210D+02 E-N=-1.853222459215D+03 KE= 3.847403482143D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.12946 29.02716 2 (A)--O -10.26650 15.88653 3 (A)--O -10.19004 15.88555 4 (A)--O -10.18749 15.88415 5 (A)--O -10.18738 15.88305 6 (A)--O -10.18671 15.88624 7 (A)--O -10.18493 15.88566 8 (A)--O -10.18345 15.88546 9 (A)--O -10.18215 15.88651 10 (A)--O -1.02951 2.63390 11 (A)--O -0.81534 1.34330 12 (A)--O -0.78215 1.35364 13 (A)--O -0.75809 1.45964 14 (A)--O -0.68622 1.40192 15 (A)--O -0.66259 1.44506 16 (A)--O -0.57926 1.37798 17 (A)--O -0.56925 1.24157 18 (A)--O -0.52317 1.47676 19 (A)--O -0.47889 1.05435 20 (A)--O -0.47551 1.07587 21 (A)--O -0.44765 1.21368 22 (A)--O -0.43169 1.01466 23 (A)--O -0.42245 1.08594 24 (A)--O -0.41460 1.62116 25 (A)--O -0.41208 1.18033 26 (A)--O -0.38954 1.42556 27 (A)--O -0.37579 1.30689 28 (A)--O -0.36126 1.31426 29 (A)--O -0.34432 1.26552 30 (A)--O -0.34116 1.51345 31 (A)--O -0.33323 1.18444 32 (A)--O -0.32359 1.18043 33 (A)--O -0.31170 1.39624 34 (A)--O -0.30307 1.48770 35 (A)--O -0.23508 2.20562 36 (A)--V -0.01671 1.79966 37 (A)--V 0.08186 0.97420 38 (A)--V 0.09963 0.85835 39 (A)--V 0.11029 0.94401 40 (A)--V 0.12936 0.97883 41 (A)--V 0.13547 0.98061 42 (A)--V 0.14696 0.97859 43 (A)--V 0.15366 1.06207 44 (A)--V 0.16479 0.98453 45 (A)--V 0.16679 0.98830 46 (A)--V 0.17047 1.12946 47 (A)--V 0.17262 1.06192 48 (A)--V 0.19120 1.43499 49 (A)--V 0.19287 1.35339 50 (A)--V 0.20308 1.47690 51 (A)--V 0.21192 1.38493 52 (A)--V 0.23569 1.58116 53 (A)--V 0.23969 1.48919 54 (A)--V 0.26376 1.64525 55 (A)--V 0.27535 1.61299 56 (A)--V 0.30046 1.59849 57 (A)--V 0.30786 1.62627 58 (A)--V 0.33698 1.74631 59 (A)--V 0.34228 1.71556 60 (A)--V 0.46419 1.75553 61 (A)--V 0.51409 1.76226 62 (A)--V 0.53160 1.69587 63 (A)--V 0.53900 2.09307 64 (A)--V 0.54218 1.95054 65 (A)--V 0.55621 1.79578 66 (A)--V 0.58011 2.00389 67 (A)--V 0.60576 2.38488 68 (A)--V 0.61409 2.13637 69 (A)--V 0.62767 2.46705 70 (A)--V 0.63935 2.34667 71 (A)--V 0.66319 2.57531 72 (A)--V 0.69594 2.86102 73 (A)--V 0.70208 2.47610 74 (A)--V 0.71766 2.60873 75 (A)--V 0.73457 2.51635 76 (A)--V 0.75750 2.40140 77 (A)--V 0.76984 2.44313 78 (A)--V 0.78911 2.47138 79 (A)--V 0.79784 2.44301 80 (A)--V 0.80437 2.54029 81 (A)--V 0.83193 2.53217 82 (A)--V 0.85215 2.52234 83 (A)--V 0.85633 2.65314 84 (A)--V 0.86712 2.67289 85 (A)--V 0.87637 2.56203 86 (A)--V 0.87737 2.56836 87 (A)--V 0.91271 2.55073 88 (A)--V 0.92041 2.42462 89 (A)--V 0.92847 2.64558 90 (A)--V 0.94866 2.24065 91 (A)--V 0.95848 2.57652 92 (A)--V 0.96287 2.27494 93 (A)--V 0.96653 2.65487 94 (A)--V 0.97055 2.73630 95 (A)--V 0.98094 2.31135 96 (A)--V 0.99224 2.49451 97 (A)--V 1.02553 2.66172 98 (A)--V 1.08308 3.09415 99 (A)--V 1.11127 2.43073 100 (A)--V 1.12247 2.83345 101 (A)--V 1.19722 2.29980 102 (A)--V 1.23327 2.25652 103 (A)--V 1.26176 2.32018 104 (A)--V 1.29703 2.46003 105 (A)--V 1.34628 2.50368 106 (A)--V 1.40878 2.64979 107 (A)--V 1.48482 2.71550 108 (A)--V 1.55885 2.75380 109 (A)--V 1.56792 2.71614 110 (A)--V 1.61230 2.72810 111 (A)--V 1.64017 2.75171 112 (A)--V 1.67945 2.91686 113 (A)--V 1.68915 2.84519 114 (A)--V 1.69414 2.99974 115 (A)--V 1.73842 2.91435 116 (A)--V 1.74859 2.90495 117 (A)--V 1.77671 3.13241 118 (A)--V 1.84429 3.12087 119 (A)--V 1.85663 3.02071 120 (A)--V 1.86566 3.18606 121 (A)--V 1.87636 3.23114 122 (A)--V 1.88121 3.25830 123 (A)--V 1.88639 3.27509 124 (A)--V 1.91276 3.11514 125 (A)--V 1.96314 3.28085 126 (A)--V 1.97307 3.33025 127 (A)--V 2.01069 3.33580 128 (A)--V 2.01429 3.32932 129 (A)--V 2.04719 3.45572 130 (A)--V 2.09917 3.48963 131 (A)--V 2.14191 3.45104 132 (A)--V 2.16367 3.44818 133 (A)--V 2.19280 3.53463 134 (A)--V 2.26363 3.54850 135 (A)--V 2.27724 3.65540 136 (A)--V 2.28101 3.62719 137 (A)--V 2.32320 3.75965 138 (A)--V 2.34731 3.73324 139 (A)--V 2.38506 3.77197 140 (A)--V 2.40581 3.74630 141 (A)--V 2.40883 3.84293 142 (A)--V 2.42215 3.84071 143 (A)--V 2.47912 3.97971 144 (A)--V 2.48755 3.92030 145 (A)--V 2.53186 4.03432 146 (A)--V 2.61192 4.20242 147 (A)--V 2.63690 4.22729 148 (A)--V 2.68827 4.25036 149 (A)--V 2.69367 4.15509 150 (A)--V 2.70540 4.28921 151 (A)--V 2.71007 4.26381 152 (A)--V 2.76580 4.43960 153 (A)--V 2.98559 4.58500 154 (A)--V 2.98841 5.06286 155 (A)--V 4.04591 10.13650 156 (A)--V 4.09743 10.77777 157 (A)--V 4.16756 10.24819 158 (A)--V 4.21281 10.28429 159 (A)--V 4.40959 10.49055 160 (A)--V 4.47485 10.65529 161 (A)--V 4.54250 10.47415 162 (A)--V 4.57816 10.56281 163 (A)--V 4.61073 10.68492 Total kinetic energy from orbitals= 3.847403482143D+02 Exact polarizability: 87.323 -2.343 84.126 -0.403 -1.067 74.032 Approx polarizability: 111.985 -1.009 111.781 -3.657 -7.794 121.514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152047 0.000173133 0.000004108 2 6 0.000124318 0.000011049 0.000001270 3 6 0.000148180 -0.000005613 -0.000000057 4 6 -0.000095870 0.000003733 0.000050910 5 6 0.000094408 -0.000052931 -0.000087340 6 6 -0.000008696 0.000083355 0.000049760 7 6 0.000053135 -0.000040402 0.000070293 8 6 -0.000082049 -0.000072678 0.000003624 9 8 0.000044651 -0.000083900 -0.000027054 10 1 -0.000032453 -0.000024137 -0.000056124 11 1 -0.000003177 0.000013334 0.000002136 12 1 0.000008540 -0.000007996 0.000011396 13 1 -0.000017070 0.000045743 0.000022083 14 1 0.000020915 0.000060156 0.000008054 15 1 -0.000054457 0.000000165 0.000024462 16 1 -0.000057307 0.000008236 -0.000020034 17 1 0.000014843 -0.000047384 0.000004481 18 1 -0.000004719 -0.000000123 -0.000014471 19 1 -0.000022946 0.000004915 -0.000002069 20 1 0.000006810 -0.000038340 -0.000018298 21 1 -0.000054417 0.000047100 0.000042782 22 1 0.000003832 0.000002341 -0.000003268 23 1 0.000065575 -0.000079754 -0.000066642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173133 RMS 0.000055079 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000152( 1) 0.000173( 24) 0.000004( 47) 2 C 0.000124( 2) 0.000011( 25) 0.000001( 48) 3 C 0.000148( 3) -0.000006( 26) 0.000000( 49) 4 C -0.000096( 4) 0.000004( 27) 0.000051( 50) 5 C 0.000094( 5) -0.000053( 28) -0.000087( 51) 6 C -0.000009( 6) 0.000083( 29) 0.000050( 52) 7 C 0.000053( 7) -0.000040( 30) 0.000070( 53) 8 C -0.000082( 8) -0.000073( 31) 0.000004( 54) 9 O 0.000045( 9) -0.000084( 32) -0.000027( 55) 10 H -0.000032( 10) -0.000024( 33) -0.000056( 56) 11 H -0.000003( 11) 0.000013( 34) 0.000002( 57) 12 H 0.000009( 12) -0.000008( 35) 0.000011( 58) 13 H -0.000017( 13) 0.000046( 36) 0.000022( 59) 14 H 0.000021( 14) 0.000060( 37) 0.000008( 60) 15 H -0.000054( 15) 0.000000( 38) 0.000024( 61) 16 H -0.000057( 16) 0.000008( 39) -0.000020( 62) 17 H 0.000015( 17) -0.000047( 40) 0.000004( 63) 18 H -0.000005( 18) 0.000000( 41) -0.000014( 64) 19 H -0.000023( 19) 0.000005( 42) -0.000002( 65) 20 H 0.000007( 20) -0.000038( 43) -0.000018( 66) 21 H -0.000054( 21) 0.000047( 44) 0.000043( 67) 22 H 0.000004( 22) 0.000002( 45) -0.000003( 68) 23 H 0.000066( 23) -0.000080( 46) -0.000067( 69) ------------------------------------------------------------------------ Internal Forces: Max 0.000173133 RMS 0.000055079 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. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8885303210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 The nuclear repulsion energy is now 475.8885303210 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) = -388.506103188 A.U. after 9 cycles Convg = 0.4358D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 163 NOA= 35 NOB= 35 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12776 -10.26486 -10.19107 -10.18873 -10.18837 Alpha occ. eigenvalues -- -10.18622 -10.18461 -10.18421 -10.18341 -1.02775 Alpha occ. eigenvalues -- -0.81624 -0.78216 -0.75848 -0.68658 -0.66303 Alpha occ. eigenvalues -- -0.57938 -0.57113 -0.52216 -0.47867 -0.47585 Alpha occ. eigenvalues -- -0.44795 -0.43175 -0.42296 -0.41436 -0.41252 Alpha occ. eigenvalues -- -0.38928 -0.37613 -0.36112 -0.34446 -0.34124 Alpha occ. eigenvalues -- -0.33377 -0.32501 -0.31266 -0.30362 -0.23345 Alpha virt. eigenvalues -- -0.01521 0.07966 0.09888 0.11008 0.12858 Alpha virt. eigenvalues -- 0.13389 0.14745 0.15456 0.16179 0.16788 Alpha virt. eigenvalues -- 0.16903 0.17202 0.19042 0.19267 0.20292 Alpha virt. eigenvalues -- 0.21175 0.23503 0.23880 0.26326 0.27515 Alpha virt. eigenvalues -- 0.29919 0.30755 0.33825 0.34319 0.46367 Alpha virt. eigenvalues -- 0.51347 0.53003 0.53907 0.54162 0.55541 Alpha virt. eigenvalues -- 0.58045 0.60570 0.61426 0.62918 0.63797 Alpha virt. eigenvalues -- 0.66275 0.69651 0.70158 0.71669 0.73404 Alpha virt. eigenvalues -- 0.75787 0.76882 0.78904 0.79779 0.80427 Alpha virt. eigenvalues -- 0.83243 0.85245 0.85548 0.86732 0.87382 Alpha virt. eigenvalues -- 0.87721 0.91320 0.92031 0.92848 0.94890 Alpha virt. eigenvalues -- 0.95875 0.96038 0.96621 0.96800 0.97930 Alpha virt. eigenvalues -- 0.99320 1.02585 1.08465 1.11127 1.12377 Alpha virt. eigenvalues -- 1.19617 1.23348 1.26249 1.29696 1.34606 Alpha virt. eigenvalues -- 1.40834 1.48599 1.55858 1.56760 1.61110 Alpha virt. eigenvalues -- 1.63869 1.67927 1.68950 1.69434 1.73873 Alpha virt. eigenvalues -- 1.74873 1.77736 1.84504 1.85727 1.86453 Alpha virt. eigenvalues -- 1.87708 1.88019 1.88508 1.91377 1.96217 Alpha virt. eigenvalues -- 1.97286 2.01077 2.01439 2.04661 2.09940 Alpha virt. eigenvalues -- 2.14178 2.16420 2.19136 2.26294 2.27928 Alpha virt. eigenvalues -- 2.27995 2.32103 2.34763 2.38457 2.40416 Alpha virt. eigenvalues -- 2.40881 2.42246 2.47902 2.48848 2.53188 Alpha virt. eigenvalues -- 2.61161 2.63561 2.68679 2.69498 2.70410 Alpha virt. eigenvalues -- 2.71006 2.76649 2.98739 2.99025 4.04577 Alpha virt. eigenvalues -- 4.09911 4.16700 4.21239 4.40953 4.47499 Alpha virt. eigenvalues -- 4.54068 4.57751 4.61166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515700 0.335973 -0.028438 -0.006614 0.007144 -0.004957 2 C 0.335973 5.251962 0.364189 -0.044560 -0.002838 0.001831 3 C -0.028438 0.364189 4.980237 0.378010 -0.036480 0.001427 4 C -0.006614 -0.044560 0.378010 5.018100 0.366628 -0.033649 5 C 0.007144 -0.002838 -0.036480 0.366628 5.024319 0.372414 6 C -0.004957 0.001831 0.001427 -0.033649 0.372414 5.004372 7 C -0.025860 0.003026 -0.000125 0.000053 -0.039222 0.383292 8 C 0.321406 -0.116853 0.002371 0.003617 -0.003344 -0.046586 9 O 0.541118 -0.077774 -0.003799 -0.000333 -0.000336 -0.000196 10 H -0.024811 0.352126 -0.021358 0.004669 -0.000078 -0.000029 11 H -0.026516 0.337278 -0.034232 -0.005821 -0.000298 0.000022 12 H -0.005746 -0.044512 0.372599 -0.039031 -0.007273 -0.000006 13 H 0.004598 -0.035815 0.372102 -0.034898 0.004488 -0.000122 14 H 0.000023 0.005121 -0.034676 0.371231 -0.034581 0.003934 15 H -0.000919 -0.005741 -0.040553 0.369530 -0.044763 -0.008646 16 H 0.001483 -0.000226 -0.007131 -0.042662 0.375372 -0.041680 17 H -0.000067 -0.000042 0.003982 -0.035616 0.368434 -0.035889 18 H -0.000018 -0.000017 -0.000100 0.004339 -0.034802 0.366651 19 H -0.000551 0.000055 0.000076 -0.008760 -0.043567 0.369151 20 H -0.006147 0.000988 -0.000002 -0.000121 -0.005805 -0.035716 21 H 0.004307 -0.000227 -0.000001 -0.000128 0.004887 -0.036554 22 H -0.024611 0.003449 -0.000127 0.000079 -0.000577 -0.005514 23 H -0.022787 0.005346 0.000031 -0.000038 -0.000052 0.004620 7 8 9 10 11 12 1 C -0.025860 0.321406 0.541118 -0.024811 -0.026516 -0.005746 2 C 0.003026 -0.116853 -0.077774 0.352126 0.337278 -0.044512 3 C -0.000125 0.002371 -0.003799 -0.021358 -0.034232 0.372599 4 C 0.000053 0.003617 -0.000333 0.004669 -0.005821 -0.039031 5 C -0.039222 -0.003344 -0.000336 -0.000078 -0.000298 -0.007273 6 C 0.383292 -0.046586 -0.000196 -0.000029 0.000022 -0.000006 7 C 4.985241 0.361314 -0.005861 -0.000041 0.000151 0.000048 8 C 0.361314 5.277294 -0.080391 0.005911 0.002920 0.000705 9 O -0.005861 -0.080391 8.058808 0.000676 0.003829 0.006179 10 H -0.000041 0.005911 0.000676 0.550569 -0.031823 -0.002301 11 H 0.000151 0.002920 0.003829 -0.031823 0.611479 0.006054 12 H 0.000048 0.000705 0.006179 -0.002301 0.006054 0.578794 13 H 0.000002 -0.000268 0.000006 -0.005434 -0.003908 -0.033979 14 H -0.000074 -0.000031 -0.000005 -0.000166 0.000020 -0.001597 15 H 0.000154 -0.000021 0.000012 0.000001 0.005004 0.005418 16 H -0.006465 -0.000618 0.001176 -0.000020 0.000075 0.005656 17 H 0.004598 -0.000037 0.000010 0.000002 -0.000002 0.000222 18 H -0.036576 0.005510 -0.000007 0.000000 0.000001 -0.000001 19 H -0.040177 -0.005879 -0.000001 0.000000 0.000004 0.000019 20 H 0.369871 -0.047563 0.010272 -0.000008 -0.000047 -0.000073 21 H 0.365970 -0.035570 0.000061 0.000002 0.000000 0.000001 22 H -0.037189 0.337317 0.003856 -0.000086 0.000674 -0.000044 23 H -0.020721 0.349750 -0.000546 -0.000359 -0.000107 -0.000006 13 14 15 16 17 18 1 C 0.004598 0.000023 -0.000919 0.001483 -0.000067 -0.000018 2 C -0.035815 0.005121 -0.005741 -0.000226 -0.000042 -0.000017 3 C 0.372102 -0.034676 -0.040553 -0.007131 0.003982 -0.000100 4 C -0.034898 0.371231 0.369530 -0.042662 -0.035616 0.004339 5 C 0.004488 -0.034581 -0.044763 0.375372 0.368434 -0.034802 6 C -0.000122 0.003934 -0.008646 -0.041680 -0.035889 0.366651 7 C 0.000002 -0.000074 0.000154 -0.006465 0.004598 -0.036576 8 C -0.000268 -0.000031 -0.000021 -0.000618 -0.000037 0.005510 9 O 0.000006 -0.000005 0.000012 0.001176 0.000010 -0.000007 10 H -0.005434 -0.000166 0.000001 -0.000020 0.000002 0.000000 11 H -0.003908 0.000020 0.005004 0.000075 -0.000002 0.000001 12 H -0.033979 -0.001597 0.005418 0.005656 0.000222 -0.000001 13 H 0.594367 -0.006383 -0.001368 0.000191 -0.000210 0.000002 14 H -0.006383 0.603511 -0.036409 0.001646 -0.011138 -0.000241 15 H -0.001368 -0.036409 0.615607 0.004993 0.001998 0.000182 16 H 0.000191 0.001646 0.004993 0.583098 -0.034687 0.000306 17 H -0.000210 -0.011138 0.001998 -0.034687 0.616422 -0.009578 18 H 0.000002 -0.000241 0.000182 0.000306 -0.009578 0.623912 19 H -0.000006 0.000234 0.007309 0.005330 0.000469 -0.037651 20 H 0.000001 0.000000 0.000033 0.004779 0.000073 -0.003056 21 H 0.000000 0.000003 -0.000027 0.000122 -0.000202 -0.004699 22 H -0.000007 0.000003 0.000437 0.000120 -0.000011 0.000046 23 H 0.000002 0.000000 0.000000 -0.000005 0.000002 -0.000175 19 20 21 22 23 1 C -0.000551 -0.006147 0.004307 -0.024611 -0.022787 2 C 0.000055 0.000988 -0.000227 0.003449 0.005346 3 C 0.000076 -0.000002 -0.000001 -0.000127 0.000031 4 C -0.008760 -0.000121 -0.000128 0.000079 -0.000038 5 C -0.043567 -0.005805 0.004887 -0.000577 -0.000052 6 C 0.369151 -0.035716 -0.036554 -0.005514 0.004620 7 C -0.040177 0.369871 0.365970 -0.037189 -0.020721 8 C -0.005879 -0.047563 -0.035570 0.337317 0.349750 9 O -0.000001 0.010272 0.000061 0.003856 -0.000546 10 H 0.000000 -0.000008 0.000002 -0.000086 -0.000359 11 H 0.000004 -0.000047 0.000000 0.000674 -0.000107 12 H 0.000019 -0.000073 0.000001 -0.000044 -0.000006 13 H -0.000006 0.000001 0.000000 -0.000007 0.000002 14 H 0.000234 0.000000 0.000003 0.000003 0.000000 15 H 0.007309 0.000033 -0.000027 0.000437 0.000000 16 H 0.005330 0.004779 0.000122 0.000120 -0.000005 17 H 0.000469 0.000073 -0.000202 -0.000011 0.000002 18 H -0.037651 -0.003056 -0.004699 0.000046 -0.000175 19 H 0.620409 0.005485 -0.003122 0.005091 -0.000018 20 H 0.005485 0.579511 -0.035896 0.006045 -0.000630 21 H -0.003122 -0.035896 0.623424 -0.002104 -0.007048 22 H 0.005091 0.006045 -0.002104 0.613258 -0.033270 23 H -0.000018 -0.000630 -0.007048 -0.033270 0.561687 Mulliken atomic charges: 1 1 C 0.446291 2 C -0.332740 3 C -0.268005 4 C -0.264024 5 C -0.269671 6 C -0.258172 7 C -0.261409 8 C -0.330955 9 O -0.456754 10 H 0.172557 11 H 0.135244 12 H 0.158873 13 H 0.146639 14 H 0.139575 15 H 0.127770 16 H 0.149147 17 H 0.131266 18 H 0.125972 19 H 0.126101 20 H 0.158005 21 H 0.126802 22 H 0.133165 23 H 0.164324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446291 2 C -0.024938 3 C 0.037508 4 C 0.003320 5 C 0.010742 6 C -0.006100 7 C 0.023398 8 C -0.033466 9 O -0.456754 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.718995 2 C -0.069172 3 C 0.159508 4 C 0.108653 5 C 0.084864 6 C 0.127695 7 C 0.153055 8 C -0.070099 9 O -0.633894 10 H -0.013677 11 H -0.029356 12 H -0.026887 13 H -0.054234 14 H -0.057137 15 H -0.046125 16 H -0.026015 17 H -0.061664 18 H -0.070309 19 H -0.053054 20 H -0.021024 21 H -0.070489 22 H -0.030415 23 H -0.019218 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.718995 2 C -0.112205 3 C 0.078387 4 C 0.005391 5 C -0.002816 6 C 0.004332 7 C 0.061541 8 C -0.119732 9 O -0.633894 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1228.0161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2548 Y= 1.4624 Z= -2.0306 Tot= 2.5153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0423 YY= -57.8023 ZZ= -58.2570 XY= -2.4287 XZ= 2.3650 YZ= 4.1873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9916 YY= -0.7685 ZZ= -1.2231 XY= -2.4287 XZ= 2.3650 YZ= 4.1873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9821 YYY= -1.8174 ZZZ= 0.9266 XYY= 1.6377 XXY= -0.6801 XXZ= -0.4986 XZZ= 1.0737 YZZ= 2.4491 YYZ= -5.2046 XYZ= -3.2944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -722.5429 YYYY= -683.9745 ZZZZ= -207.6543 XXXY= 3.5453 XXXZ= 1.3013 YYYX= -3.6780 YYYZ= 9.6438 ZZZX= -1.0458 ZZZY= -2.7635 XXYY= -237.6498 XXZZ= -161.2135 YYZZ= -159.6299 XXYZ= 2.1959 YYXZ= 5.3112 ZZXY= -3.2257 N-N= 4.758885303210D+02 E-N=-1.853210289740D+03 KE= 3.847399643666D+02 Exact polarizability: 87.291 -2.351 84.147 -0.406 -1.040 74.044 Approx polarizability: 111.922 -1.032 111.821 -3.665 -7.767 121.548 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001696229 0.000536664 0.000265099 2 6 0.000252627 -0.000245251 0.000006561 3 6 -0.000140695 0.000111202 0.000187258 4 6 -0.000285041 -0.000046554 -0.000095619 5 6 -0.000123316 0.000036937 0.000106970 6 6 -0.000153968 0.000053988 -0.000007044 7 6 -0.000493518 -0.000042036 -0.000172010 8 6 0.000571824 -0.000241758 -0.000011825 9 8 0.001101526 -0.000056744 -0.000189302 10 1 0.000187970 0.000053137 -0.000021445 11 1 -0.000062485 -0.000007511 -0.000026790 12 1 -0.000068290 0.000097045 -0.000076556 13 1 0.000240012 -0.000157685 0.000066804 14 1 0.000107215 -0.000036417 -0.000017073 15 1 0.000012717 -0.000017033 -0.000096146 16 1 0.000007103 -0.000079141 -0.000105884 17 1 0.000110760 0.000123226 0.000103693 18 1 0.000352987 0.000059715 0.000164537 19 1 -0.000081954 -0.000033769 -0.000108762 20 1 -0.000111746 0.000015094 0.000102533 21 1 0.000297227 -0.000115234 -0.000183404 22 1 -0.000006055 -0.000002930 0.000026415 23 1 -0.000018670 -0.000004944 0.000081990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696229 RMS 0.000296277 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. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8885303210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 The nuclear repulsion energy is now 475.8885303210 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) = -388.507105666 A.U. after 9 cycles Convg = 0.4214D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 163 NOA= 35 NOB= 35 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13117 -10.26815 -10.19387 -10.19159 -10.18603 Alpha occ. eigenvalues -- -10.18563 -10.18241 -10.17977 -10.17855 -1.03128 Alpha occ. eigenvalues -- -0.81504 -0.78178 -0.75775 -0.68587 -0.66219 Alpha occ. eigenvalues -- -0.57961 -0.56687 -0.52434 -0.47946 -0.47538 Alpha occ. eigenvalues -- -0.44755 -0.43149 -0.42215 -0.41512 -0.41131 Alpha occ. eigenvalues -- -0.38989 -0.37534 -0.36150 -0.34430 -0.34149 Alpha occ. eigenvalues -- -0.33317 -0.32114 -0.31036 -0.30207 -0.23670 Alpha virt. eigenvalues -- -0.01827 0.08278 0.10010 0.11065 0.12979 Alpha virt. eigenvalues -- 0.13674 0.14566 0.15239 0.16314 0.16945 Alpha virt. eigenvalues -- 0.17122 0.17447 0.19112 0.19542 0.20387 Alpha virt. eigenvalues -- 0.21245 0.23628 0.24093 0.26412 0.27548 Alpha virt. eigenvalues -- 0.30168 0.30864 0.33580 0.34156 0.46463 Alpha virt. eigenvalues -- 0.51426 0.53265 0.53843 0.54321 0.55736 Alpha virt. eigenvalues -- 0.57988 0.60462 0.61473 0.62651 0.64086 Alpha virt. eigenvalues -- 0.66357 0.69519 0.70236 0.71879 0.73535 Alpha virt. eigenvalues -- 0.75682 0.77099 0.78915 0.79787 0.80453 Alpha virt. eigenvalues -- 0.83122 0.85159 0.85704 0.86701 0.87706 Alpha virt. eigenvalues -- 0.87897 0.91284 0.91950 0.92891 0.94782 Alpha virt. eigenvalues -- 0.95804 0.96562 0.96662 0.97331 0.98305 Alpha virt. eigenvalues -- 0.99244 1.02527 1.08153 1.11117 1.12128 Alpha virt. eigenvalues -- 1.19828 1.23303 1.26106 1.29714 1.34646 Alpha virt. eigenvalues -- 1.40919 1.48363 1.55902 1.56822 1.61352 Alpha virt. eigenvalues -- 1.64149 1.67945 1.68879 1.69414 1.73805 Alpha virt. eigenvalues -- 1.74851 1.77608 1.84350 1.85594 1.86662 Alpha virt. eigenvalues -- 1.87564 1.88211 1.88776 1.91183 1.96411 Alpha virt. eigenvalues -- 1.97330 2.01055 2.01415 2.04785 2.09906 Alpha virt. eigenvalues -- 2.14202 2.16313 2.19418 2.26423 2.27518 Alpha virt. eigenvalues -- 2.28207 2.32530 2.34693 2.38554 2.40701 Alpha virt. eigenvalues -- 2.40911 2.42216 2.47924 2.48668 2.53181 Alpha virt. eigenvalues -- 2.61215 2.63811 2.68938 2.69273 2.70479 Alpha virt. eigenvalues -- 2.71209 2.76523 2.98372 2.98663 4.04589 Alpha virt. eigenvalues -- 4.09573 4.16817 4.21320 4.40963 4.47466 Alpha virt. eigenvalues -- 4.54395 4.57907 4.61000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.516593 0.330518 -0.028541 -0.006292 0.007203 -0.005057 2 C 0.330518 5.262587 0.363946 -0.044401 -0.002853 0.001808 3 C -0.028541 0.363946 4.985821 0.377829 -0.036217 0.001423 4 C -0.006292 -0.044401 0.377829 5.017869 0.366665 -0.033878 5 C 0.007203 -0.002853 -0.036217 0.366665 5.023457 0.372413 6 C -0.005057 0.001808 0.001423 -0.033878 0.372413 4.998358 7 C -0.026368 0.003111 -0.000094 0.000052 -0.039515 0.384372 8 C 0.328658 -0.116228 0.002190 0.003652 -0.003526 -0.046603 9 O 0.540611 -0.078742 -0.003799 -0.000340 -0.000353 -0.000189 10 H -0.024756 0.346287 -0.022134 0.004768 -0.000079 -0.000029 11 H -0.025265 0.336577 -0.034068 -0.005567 -0.000305 0.000020 12 H -0.005666 -0.045105 0.371282 -0.038423 -0.006943 -0.000018 13 H 0.004726 -0.037017 0.367541 -0.035194 0.004517 -0.000126 14 H 0.000024 0.005233 -0.035495 0.369999 -0.034159 0.003864 15 H -0.000945 -0.005862 -0.041421 0.370237 -0.043125 -0.008176 16 H 0.001478 -0.000222 -0.007582 -0.044312 0.374393 -0.040991 17 H -0.000074 -0.000039 0.004026 -0.035554 0.371264 -0.034756 18 H -0.000015 -0.000017 -0.000097 0.004270 -0.034213 0.371996 19 H -0.000561 0.000052 0.000089 -0.009180 -0.044010 0.370205 20 H -0.006614 0.000959 0.000000 -0.000115 -0.005952 -0.035565 21 H 0.004319 -0.000221 -0.000001 -0.000126 0.004768 -0.035281 22 H -0.026105 0.003043 -0.000114 0.000070 -0.000571 -0.005392 23 H -0.023412 0.005469 0.000035 -0.000038 -0.000054 0.004543 7 8 9 10 11 12 1 C -0.026368 0.328658 0.540611 -0.024756 -0.025265 -0.005666 2 C 0.003111 -0.116228 -0.078742 0.346287 0.336577 -0.045105 3 C -0.000094 0.002190 -0.003799 -0.022134 -0.034068 0.371282 4 C 0.000052 0.003652 -0.000340 0.004768 -0.005567 -0.038423 5 C -0.039515 -0.003526 -0.000353 -0.000079 -0.000305 -0.006943 6 C 0.384372 -0.046603 -0.000189 -0.000029 0.000020 -0.000018 7 C 4.982183 0.358383 -0.005754 -0.000044 0.000133 0.000044 8 C 0.358383 5.273114 -0.080126 0.006055 0.003080 0.000698 9 O -0.005754 -0.080126 8.064157 0.001047 0.003820 0.006281 10 H -0.000044 0.006055 0.001047 0.577448 -0.033442 -0.002269 11 H 0.000133 0.003080 0.003820 -0.033442 0.613124 0.006149 12 H 0.000044 0.000698 0.006281 -0.002269 0.006149 0.586540 13 H 0.000002 -0.000268 0.000006 -0.005611 -0.004067 -0.036074 14 H -0.000075 -0.000033 -0.000005 -0.000177 0.000024 -0.001606 15 H 0.000132 -0.000001 0.000010 0.000009 0.004882 0.005437 16 H -0.006488 -0.000612 0.001121 -0.000019 0.000070 0.005643 17 H 0.004473 -0.000038 0.000010 0.000002 -0.000002 0.000224 18 H -0.035328 0.005395 -0.000007 0.000000 0.000000 -0.000001 19 H -0.040058 -0.006059 -0.000001 0.000000 0.000005 0.000019 20 H 0.371228 -0.048029 0.009783 -0.000008 -0.000043 -0.000070 21 H 0.370775 -0.035030 0.000064 0.000002 0.000000 0.000001 22 H -0.036276 0.337363 0.003915 -0.000080 0.000670 -0.000048 23 H -0.020232 0.350690 -0.000844 -0.000375 -0.000119 -0.000006 13 14 15 16 17 18 1 C 0.004726 0.000024 -0.000945 0.001478 -0.000074 -0.000015 2 C -0.037017 0.005233 -0.005862 -0.000222 -0.000039 -0.000017 3 C 0.367541 -0.035495 -0.041421 -0.007582 0.004026 -0.000097 4 C -0.035194 0.369999 0.370237 -0.044312 -0.035554 0.004270 5 C 0.004517 -0.034159 -0.043125 0.374393 0.371264 -0.034213 6 C -0.000126 0.003864 -0.008176 -0.040991 -0.034756 0.371996 7 C 0.000002 -0.000075 0.000132 -0.006488 0.004473 -0.035328 8 C -0.000268 -0.000033 -0.000001 -0.000612 -0.000038 0.005395 9 O 0.000006 -0.000005 0.000010 0.001121 0.000010 -0.000007 10 H -0.005611 -0.000177 0.000009 -0.000019 0.000002 0.000000 11 H -0.004067 0.000024 0.004882 0.000070 -0.000002 0.000000 12 H -0.036074 -0.001606 0.005437 0.005643 0.000224 -0.000001 13 H 0.619053 -0.006560 -0.001342 0.000208 -0.000215 0.000002 14 H -0.006560 0.609198 -0.036450 0.001712 -0.011055 -0.000232 15 H -0.001342 -0.036450 0.611417 0.005003 0.001922 0.000163 16 H 0.000208 0.001712 0.005003 0.588082 -0.034168 0.000239 17 H -0.000215 -0.011055 0.001922 -0.034168 0.601664 -0.009158 18 H 0.000002 -0.000232 0.000163 0.000239 -0.009158 0.595363 19 H -0.000006 0.000240 0.007328 0.005341 0.000394 -0.035478 20 H 0.000001 0.000000 0.000037 0.004910 0.000066 -0.002978 21 H 0.000000 0.000003 -0.000027 0.000111 -0.000189 -0.004559 22 H -0.000007 0.000003 0.000443 0.000130 -0.000011 0.000041 23 H 0.000002 0.000000 0.000000 -0.000007 0.000002 -0.000165 19 20 21 22 23 1 C -0.000561 -0.006614 0.004319 -0.026105 -0.023412 2 C 0.000052 0.000959 -0.000221 0.003043 0.005469 3 C 0.000089 0.000000 -0.000001 -0.000114 0.000035 4 C -0.009180 -0.000115 -0.000126 0.000070 -0.000038 5 C -0.044010 -0.005952 0.004768 -0.000571 -0.000054 6 C 0.370205 -0.035565 -0.035281 -0.005392 0.004543 7 C -0.040058 0.371228 0.370775 -0.036276 -0.020232 8 C -0.006059 -0.048029 -0.035030 0.337363 0.350690 9 O -0.000001 0.009783 0.000064 0.003915 -0.000844 10 H 0.000000 -0.000008 0.000002 -0.000080 -0.000375 11 H 0.000005 -0.000043 0.000000 0.000670 -0.000119 12 H 0.000019 -0.000070 0.000001 -0.000048 -0.000006 13 H -0.000006 0.000001 0.000000 -0.000007 0.000002 14 H 0.000240 0.000000 0.000003 0.000003 0.000000 15 H 0.007328 0.000037 -0.000027 0.000443 0.000000 16 H 0.005341 0.004910 0.000111 0.000130 -0.000007 17 H 0.000394 0.000066 -0.000189 -0.000011 0.000002 18 H -0.035478 -0.002978 -0.004559 0.000041 -0.000165 19 H 0.614072 0.005411 -0.003054 0.005142 -0.000019 20 H 0.005411 0.575481 -0.034006 0.006004 -0.000748 21 H -0.003054 -0.034006 0.597298 -0.002047 -0.006922 22 H 0.005142 0.006004 -0.002047 0.614473 -0.033472 23 H -0.000019 -0.000748 -0.006922 -0.033472 0.559146 Mulliken atomic charges: 1 1 C 0.445542 2 C -0.328884 3 C -0.264620 4 C -0.261992 5 C -0.272804 6 C -0.262942 7 C -0.264655 8 C -0.332725 9 O -0.460664 10 H 0.153406 11 H 0.134322 12 H 0.153912 13 H 0.130431 14 H 0.135546 15 H 0.130329 16 H 0.145958 17 H 0.141212 18 H 0.144777 19 H 0.130129 20 H 0.160249 21 H 0.144124 22 H 0.132825 23 H 0.166526 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445542 2 C -0.041156 3 C 0.019723 4 C 0.003882 5 C 0.014366 6 C 0.011963 7 C 0.039718 8 C -0.033374 9 O -0.460664 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.719945 2 C -0.063418 3 C 0.164504 4 C 0.107315 5 C 0.083505 6 C 0.121374 7 C 0.150723 8 C -0.073504 9 O -0.639203 10 H -0.030588 11 H -0.030894 12 H -0.031289 13 H -0.069689 14 H -0.060457 15 H -0.043717 16 H -0.028256 17 H -0.053036 18 H -0.052948 19 H -0.049242 20 H -0.019313 21 H -0.054558 22 H -0.030690 23 H -0.016566 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.719945 2 C -0.124900 3 C 0.063526 4 C 0.003141 5 C 0.002214 6 C 0.019185 7 C 0.076852 8 C -0.120759 9 O -0.639203 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1227.8767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0937 Y= 1.4398 Z= -2.0345 Tot= 2.7219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8615 YY= -57.7859 ZZ= -58.2668 XY= -2.2835 XZ= 2.2967 YZ= 4.2717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1099 YY= -0.8145 ZZ= -1.2954 XY= -2.2835 XZ= 2.2967 YZ= 4.2717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6910 YYY= -2.0747 ZZZ= 0.8554 XYY= 3.7628 XXY= -1.0131 XXZ= -0.2367 XZZ= 1.8744 YZZ= 2.4793 YYZ= -5.1996 XYZ= -3.1394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -719.6085 YYYY= -683.8720 ZZZZ= -207.7654 XXXY= 4.5543 XXXZ= 0.5165 YYYX= -2.3414 YYYZ= 10.3048 ZZZX= -1.1788 ZZZY= -2.7256 XXYY= -237.2749 XXZZ= -161.0481 YYZZ= -159.5304 XXYZ= 2.9883 YYXZ= 5.2262 ZZXY= -3.1316 N-N= 4.758885303210D+02 E-N=-1.853234048718D+03 KE= 3.847407656343D+02 Exact polarizability: 87.376 -2.334 84.102 -0.400 -1.096 74.020 Approx polarizability: 112.092 -0.988 111.755 -3.651 -7.821 121.488 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001801034 -0.000683450 -0.000688325 2 6 -0.000136009 0.000453390 0.000104598 3 6 0.000243552 0.000099204 -0.000011077 4 6 0.000147666 -0.000028307 -0.000060097 5 6 0.000246777 -0.000031161 0.000148350 6 6 0.000170180 0.000025348 -0.000174291 7 6 0.000383259 0.000203531 0.000248871 8 6 -0.000734382 0.000083251 0.000010863 9 8 -0.001144366 0.000049177 0.000391251 10 1 -0.000197139 -0.000190585 0.000069440 11 1 0.000072748 0.000010329 -0.000000025 12 1 0.000044483 -0.000072507 0.000092794 13 1 -0.000249298 0.000190243 -0.000175666 14 1 -0.000030755 0.000108045 -0.000052004 15 1 -0.000080667 -0.000037201 0.000013363 16 1 -0.000015011 -0.000029352 0.000048531 17 1 -0.000156114 -0.000112110 -0.000021300 18 1 -0.000303773 -0.000081016 -0.000151093 19 1 0.000079384 0.000001805 0.000075493 20 1 0.000092022 -0.000048710 -0.000022394 21 1 -0.000307824 0.000098865 0.000013327 22 1 0.000015735 0.000008777 -0.000024457 23 1 0.000058496 -0.000017565 0.000163849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801034 RMS 0.000329615 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. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8885303210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 The nuclear repulsion energy is now 475.8885303210 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) = -388.505519866 A.U. after 9 cycles Convg = 0.5545D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 163 NOA= 35 NOB= 35 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12668 -10.26388 -10.19296 -10.18980 -10.18711 Alpha occ. eigenvalues -- -10.18605 -10.18507 -10.18464 -10.18390 -1.02662 Alpha occ. eigenvalues -- -0.81673 -0.78242 -0.75859 -0.68690 -0.66328 Alpha occ. eigenvalues -- -0.58058 -0.57119 -0.52161 -0.47821 -0.47644 Alpha occ. eigenvalues -- -0.44797 -0.43197 -0.42328 -0.41415 -0.41290 Alpha occ. eigenvalues -- -0.38952 -0.37600 -0.36115 -0.34480 -0.34107 Alpha occ. eigenvalues -- -0.33447 -0.32549 -0.31313 -0.30397 -0.23246 Alpha virt. eigenvalues -- -0.01436 0.07880 0.09831 0.10888 0.12852 Alpha virt. eigenvalues -- 0.13301 0.14737 0.15204 0.16424 0.16739 Alpha virt. eigenvalues -- 0.16964 0.17194 0.18883 0.19310 0.20166 Alpha virt. eigenvalues -- 0.21122 0.23538 0.23761 0.26442 0.27464 Alpha virt. eigenvalues -- 0.29769 0.30645 0.33859 0.34406 0.46337 Alpha virt. eigenvalues -- 0.51355 0.52849 0.53979 0.54094 0.55563 Alpha virt. eigenvalues -- 0.57965 0.60534 0.61502 0.62629 0.64041 Alpha virt. eigenvalues -- 0.66229 0.69656 0.70114 0.71729 0.73318 Alpha virt. eigenvalues -- 0.75743 0.76872 0.78903 0.79700 0.80512 Alpha virt. eigenvalues -- 0.83208 0.85319 0.85730 0.86420 0.87358 Alpha virt. eigenvalues -- 0.87642 0.91193 0.92127 0.92864 0.94769 Alpha virt. eigenvalues -- 0.95593 0.96239 0.96370 0.96917 0.97878 Alpha virt. eigenvalues -- 0.99280 1.02618 1.08588 1.11151 1.12438 Alpha virt. eigenvalues -- 1.19659 1.23321 1.26190 1.29739 1.34584 Alpha virt. eigenvalues -- 1.40823 1.48672 1.55827 1.56685 1.61136 Alpha virt. eigenvalues -- 1.63861 1.67822 1.69008 1.69440 1.73757 Alpha virt. eigenvalues -- 1.75006 1.77684 1.84530 1.85783 1.86453 Alpha virt. eigenvalues -- 1.87620 1.88026 1.88537 1.91394 1.96227 Alpha virt. eigenvalues -- 1.97206 2.01072 2.01453 2.04607 2.09967 Alpha virt. eigenvalues -- 2.14126 2.16243 2.19214 2.26277 2.27704 Alpha virt. eigenvalues -- 2.28176 2.32392 2.34502 2.38348 2.40469 Alpha virt. eigenvalues -- 2.40695 2.42299 2.48060 2.48788 2.53248 Alpha virt. eigenvalues -- 2.60984 2.63595 2.68600 2.69507 2.70328 Alpha virt. eigenvalues -- 2.70964 2.76758 2.98817 2.99183 4.04534 Alpha virt. eigenvalues -- 4.10031 4.16690 4.21205 4.40932 4.47467 Alpha virt. eigenvalues -- 4.54073 4.57761 4.61098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515157 0.330688 -0.028259 -0.006416 0.007121 -0.005121 2 C 0.330688 5.257626 0.365580 -0.044502 -0.002779 0.001815 3 C -0.028259 0.365580 4.983111 0.377608 -0.036294 0.001426 4 C -0.006416 -0.044502 0.377608 5.020824 0.366627 -0.033694 5 C 0.007121 -0.002779 -0.036294 0.366627 5.025338 0.372028 6 C -0.005121 0.001815 0.001426 -0.033694 0.372028 5.002941 7 C -0.025972 0.003126 -0.000127 0.000078 -0.039379 0.383842 8 C 0.326047 -0.117348 0.002247 0.003634 -0.003423 -0.046710 9 O 0.541541 -0.078179 -0.003838 -0.000337 -0.000330 -0.000189 10 H -0.024347 0.349921 -0.021810 0.004736 -0.000076 -0.000029 11 H -0.025410 0.336905 -0.034688 -0.005820 -0.000296 0.000021 12 H -0.005461 -0.044435 0.371716 -0.039098 -0.007069 -0.000014 13 H 0.004618 -0.036457 0.368309 -0.035648 0.004563 -0.000124 14 H 0.000022 0.005210 -0.035587 0.367788 -0.034834 0.003955 15 H -0.000906 -0.005683 -0.040626 0.369578 -0.043892 -0.008296 16 H 0.001482 -0.000226 -0.007199 -0.043561 0.375672 -0.040678 17 H -0.000065 -0.000040 0.004054 -0.036271 0.367450 -0.035717 18 H -0.000019 -0.000016 -0.000098 0.004363 -0.034867 0.368940 19 H -0.000549 0.000052 0.000091 -0.009132 -0.044554 0.368998 20 H -0.006336 0.000984 0.000001 -0.000115 -0.006000 -0.035950 21 H 0.004245 -0.000225 -0.000001 -0.000124 0.004846 -0.036005 22 H -0.025763 0.003297 -0.000128 0.000076 -0.000576 -0.005641 23 H -0.022812 0.005317 0.000033 -0.000038 -0.000053 0.004547 7 8 9 10 11 12 1 C -0.025972 0.326047 0.541541 -0.024347 -0.025410 -0.005461 2 C 0.003126 -0.117348 -0.078179 0.349921 0.336905 -0.044435 3 C -0.000127 0.002247 -0.003838 -0.021810 -0.034688 0.371716 4 C 0.000078 0.003634 -0.000337 0.004736 -0.005820 -0.039098 5 C -0.039379 -0.003423 -0.000330 -0.000076 -0.000296 -0.007069 6 C 0.383842 -0.046710 -0.000189 -0.000029 0.000021 -0.000014 7 C 4.980604 0.360885 -0.005831 -0.000043 0.000132 0.000046 8 C 0.360885 5.272035 -0.079830 0.005896 0.003216 0.000723 9 O -0.005831 -0.079830 8.055983 0.000983 0.003789 0.006331 10 H -0.000043 0.005896 0.000983 0.558861 -0.032132 -0.002241 11 H 0.000132 0.003216 0.003789 -0.032132 0.611806 0.006110 12 H 0.000046 0.000723 0.006331 -0.002241 0.006110 0.583425 13 H 0.000002 -0.000273 0.000004 -0.005526 -0.004002 -0.035615 14 H -0.000075 -0.000031 -0.000005 -0.000174 0.000022 -0.001607 15 H 0.000145 -0.000007 0.000012 0.000003 0.004950 0.005444 16 H -0.006218 -0.000616 0.001190 -0.000019 0.000071 0.005571 17 H 0.004529 -0.000038 0.000010 0.000002 -0.000002 0.000229 18 H -0.035736 0.005418 -0.000007 0.000000 0.000000 -0.000001 19 H -0.039678 -0.005865 0.000000 0.000000 0.000004 0.000018 20 H 0.371118 -0.047253 0.010013 -0.000008 -0.000044 -0.000074 21 H 0.369803 -0.034868 0.000061 0.000002 0.000000 0.000001 22 H -0.037204 0.336988 0.003892 -0.000075 0.000629 -0.000049 23 H -0.020114 0.352733 -0.000761 -0.000357 -0.000108 -0.000006 13 14 15 16 17 18 1 C 0.004618 0.000022 -0.000906 0.001482 -0.000065 -0.000019 2 C -0.036457 0.005210 -0.005683 -0.000226 -0.000040 -0.000016 3 C 0.368309 -0.035587 -0.040626 -0.007199 0.004054 -0.000098 4 C -0.035648 0.367788 0.369578 -0.043561 -0.036271 0.004363 5 C 0.004563 -0.034834 -0.043892 0.375672 0.367450 -0.034867 6 C -0.000124 0.003955 -0.008296 -0.040678 -0.035717 0.368940 7 C 0.000002 -0.000075 0.000145 -0.006218 0.004529 -0.035736 8 C -0.000273 -0.000031 -0.000007 -0.000616 -0.000038 0.005418 9 O 0.000004 -0.000005 0.000012 0.001190 0.000010 -0.000007 10 H -0.005526 -0.000174 0.000003 -0.000019 0.000002 0.000000 11 H -0.004002 0.000022 0.004950 0.000071 -0.000002 0.000000 12 H -0.035615 -0.001607 0.005444 0.005571 0.000229 -0.000001 13 H 0.615356 -0.006582 -0.001366 0.000203 -0.000220 0.000002 14 H -0.006582 0.621371 -0.037493 0.001721 -0.011434 -0.000243 15 H -0.001366 -0.037493 0.615280 0.004967 0.002035 0.000169 16 H 0.000203 0.001721 0.004967 0.582013 -0.034927 0.000243 17 H -0.000220 -0.011434 0.002035 -0.034927 0.621723 -0.009496 18 H 0.000002 -0.000243 0.000169 0.000243 -0.009496 0.612696 19 H -0.000006 0.000243 0.007333 0.005334 0.000482 -0.037037 20 H 0.000001 0.000000 0.000035 0.004819 0.000070 -0.002999 21 H 0.000000 0.000003 -0.000027 0.000113 -0.000197 -0.004614 22 H -0.000007 0.000003 0.000441 0.000125 -0.000012 0.000044 23 H 0.000002 0.000000 0.000000 -0.000006 0.000002 -0.000166 19 20 21 22 23 1 C -0.000549 -0.006336 0.004245 -0.025763 -0.022812 2 C 0.000052 0.000984 -0.000225 0.003297 0.005317 3 C 0.000091 0.000001 -0.000001 -0.000128 0.000033 4 C -0.009132 -0.000115 -0.000124 0.000076 -0.000038 5 C -0.044554 -0.006000 0.004846 -0.000576 -0.000053 6 C 0.368998 -0.035950 -0.036005 -0.005641 0.004547 7 C -0.039678 0.371118 0.369803 -0.037204 -0.020114 8 C -0.005865 -0.047253 -0.034868 0.336988 0.352733 9 O 0.000000 0.010013 0.000061 0.003892 -0.000761 10 H 0.000000 -0.000008 0.000002 -0.000075 -0.000357 11 H 0.000004 -0.000044 0.000000 0.000629 -0.000108 12 H 0.000018 -0.000074 0.000001 -0.000049 -0.000006 13 H -0.000006 0.000001 0.000000 -0.000007 0.000002 14 H 0.000243 0.000000 0.000003 0.000003 0.000000 15 H 0.007333 0.000035 -0.000027 0.000441 0.000000 16 H 0.005334 0.004819 0.000113 0.000125 -0.000006 17 H 0.000482 0.000070 -0.000197 -0.000012 0.000002 18 H -0.037037 -0.002999 -0.004614 0.000044 -0.000166 19 H 0.621102 0.005444 -0.003095 0.005173 -0.000021 20 H 0.005444 0.573192 -0.034161 0.006003 -0.000722 21 H -0.003095 -0.034161 0.602904 -0.002037 -0.006865 22 H 0.005173 0.006003 -0.002037 0.615906 -0.032603 23 H -0.000021 -0.000722 -0.006865 -0.032603 0.546549 Mulliken atomic charges: 1 1 C 0.446515 2 C -0.330632 3 C -0.265522 4 C -0.260556 5 C -0.269222 6 C -0.260343 7 C -0.263931 8 C -0.333561 9 O -0.454501 10 H 0.166431 11 H 0.134845 12 H 0.156053 13 H 0.132763 14 H 0.127727 15 H 0.127905 16 H 0.149924 17 H 0.127832 18 H 0.133423 19 H 0.125664 20 H 0.161982 21 H 0.140240 22 H 0.131518 23 H 0.175448 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446515 2 C -0.029355 3 C 0.023293 4 C -0.004925 5 C 0.008534 6 C -0.001256 7 C 0.038291 8 C -0.026596 9 O -0.454501 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.717662 2 C -0.065216 3 C 0.162272 4 C 0.111157 5 C 0.085967 6 C 0.126490 7 C 0.149399 8 C -0.073508 9 O -0.630733 10 H -0.019468 11 H -0.030034 12 H -0.029404 13 H -0.067157 14 H -0.067655 15 H -0.046261 16 H -0.025737 17 H -0.064693 18 H -0.063612 19 H -0.053370 20 H -0.017654 21 H -0.057807 22 H -0.031261 23 H -0.009377 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.717662 2 C -0.114717 3 C 0.065711 4 C -0.002760 5 C -0.004462 6 C 0.009508 7 C 0.073937 8 C -0.114146 9 O -0.630733 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1228.0640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6854 Y= 1.0470 Z= -2.0275 Tot= 2.3826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9636 YY= -57.9591 ZZ= -58.2434 XY= -2.3962 XZ= 2.2885 YZ= 4.2321 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0918 YY= -0.9038 ZZ= -1.1880 XY= -2.3962 XZ= 2.2885 YZ= 4.2321 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2365 YYY= -5.0906 ZZZ= 0.9666 XYY= 2.8988 XXY= -1.9846 XXZ= -0.4016 XZZ= 1.4547 YZZ= 2.0561 YYZ= -5.3950 XYZ= -3.2353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.0258 YYYY= -686.5788 ZZZZ= -207.6545 XXXY= 3.7637 XXXZ= 0.6093 YYYX= -3.3187 YYYZ= 9.9558 ZZZX= -1.1271 ZZZY= -2.7455 XXYY= -237.9844 XXZZ= -161.1479 YYZZ= -159.5596 XXYZ= 2.6675 YYXZ= 4.8406 ZZXY= -3.2514 N-N= 4.758885303210D+02 E-N=-1.853200884626D+03 KE= 3.847396832779D+02 Exact polarizability: 87.316 -2.321 84.115 -0.375 -1.072 74.050 Approx polarizability: 111.963 -0.978 111.739 -3.628 -7.813 121.585 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711659 -0.001160896 0.000518121 2 6 -0.000303079 0.000512818 0.000085738 3 6 -0.000014628 -0.000422002 -0.000084063 4 6 -0.000072366 -0.000213019 -0.000022171 5 6 0.000081991 -0.000131175 0.000115342 6 6 0.000036308 -0.000222439 -0.000065384 7 6 -0.000159151 -0.000194979 0.000024200 8 6 -0.000187687 -0.000142251 0.000020643 9 8 -0.000102029 0.001058705 -0.000454657 10 1 0.000095450 -0.000053042 -0.000034659 11 1 -0.000032195 -0.000029563 -0.000007606 12 1 0.000041009 -0.000007097 0.000046675 13 1 -0.000121217 0.000194196 -0.000097843 14 1 -0.000002424 0.000405906 0.000070812 15 1 -0.000003685 -0.000127019 -0.000087027 16 1 -0.000026808 -0.000093616 -0.000144176 17 1 0.000084865 0.000283616 0.000133113 18 1 0.000051325 0.000051599 0.000077871 19 1 -0.000045622 0.000044366 -0.000120110 20 1 0.000064780 -0.000006500 -0.000039192 21 1 -0.000148836 0.000100528 0.000027785 22 1 0.000011760 -0.000051970 -0.000081657 23 1 0.000040581 0.000203833 0.000118245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160896 RMS 0.000264213 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. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8885303210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 The nuclear repulsion energy is now 475.8885303210 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) = -388.507677559 A.U. after 9 cycles Convg = 0.5481D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 163 NOA= 35 NOB= 35 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13224 -10.26912 -10.19084 -10.18880 -10.18792 Alpha occ. eigenvalues -- -10.18712 -10.18187 -10.18007 -10.17830 -1.03240 Alpha occ. eigenvalues -- -0.81432 -0.78185 -0.75749 -0.68555 -0.66193 Alpha occ. eigenvalues -- -0.57829 -0.56693 -0.52484 -0.47970 -0.47504 Alpha occ. eigenvalues -- -0.44743 -0.43139 -0.42175 -0.41511 -0.41114 Alpha occ. eigenvalues -- -0.38952 -0.37567 -0.36141 -0.34393 -0.34147 Alpha occ. eigenvalues -- -0.33217 -0.32118 -0.30998 -0.30174 -0.23768 Alpha virt. eigenvalues -- -0.01912 0.08393 0.10064 0.11160 0.13008 Alpha virt. eigenvalues -- 0.13779 0.14639 0.15477 0.16437 0.16699 Alpha virt. eigenvalues -- 0.17074 0.17373 0.19263 0.19443 0.20507 Alpha virt. eigenvalues -- 0.21274 0.23598 0.24227 0.26315 0.27605 Alpha virt. eigenvalues -- 0.30303 0.30941 0.33557 0.34065 0.46498 Alpha virt. eigenvalues -- 0.51428 0.53447 0.53782 0.54392 0.55682 Alpha virt. eigenvalues -- 0.58048 0.60616 0.61309 0.62914 0.63832 Alpha virt. eigenvalues -- 0.66411 0.69476 0.70337 0.71800 0.73607 Alpha virt. eigenvalues -- 0.75750 0.77103 0.78927 0.79823 0.80387 Alpha virt. eigenvalues -- 0.83187 0.85077 0.85511 0.87003 0.87846 Alpha virt. eigenvalues -- 0.87924 0.91343 0.91898 0.92829 0.95010 Alpha virt. eigenvalues -- 0.96050 0.96248 0.97020 0.97245 0.98329 Alpha virt. eigenvalues -- 0.99222 1.02503 1.08031 1.11065 1.12090 Alpha virt. eigenvalues -- 1.19793 1.23329 1.26164 1.29671 1.34667 Alpha virt. eigenvalues -- 1.40928 1.48289 1.55940 1.56898 1.61319 Alpha virt. eigenvalues -- 1.64164 1.68064 1.68820 1.69391 1.73922 Alpha virt. eigenvalues -- 1.74713 1.77657 1.84326 1.85538 1.86653 Alpha virt. eigenvalues -- 1.87660 1.88193 1.88771 1.91161 1.96403 Alpha virt. eigenvalues -- 1.97407 2.01050 2.01418 2.04828 2.09880 Alpha virt. eigenvalues -- 2.14252 2.16489 2.19344 2.26447 2.27720 Alpha virt. eigenvalues -- 2.28039 2.32255 2.34955 2.38661 2.40655 Alpha virt. eigenvalues -- 2.41104 2.42138 2.47764 2.48729 2.53124 Alpha virt. eigenvalues -- 2.61392 2.63782 2.68998 2.69249 2.70738 Alpha virt. eigenvalues -- 2.71109 2.76406 2.98297 2.98503 4.04633 Alpha virt. eigenvalues -- 4.09455 4.16819 4.21364 4.40982 4.47496 Alpha virt. eigenvalues -- 4.54393 4.57903 4.61061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.516989 0.335848 -0.028728 -0.006493 0.007235 -0.004892 2 C 0.335848 5.256924 0.362328 -0.044462 -0.002916 0.001824 3 C -0.028728 0.362328 4.982976 0.378357 -0.036393 0.001421 4 C -0.006493 -0.044462 0.378357 5.015024 0.366844 -0.033826 5 C 0.007235 -0.002916 -0.036393 0.366844 5.022330 0.372818 6 C -0.004892 0.001824 0.001421 -0.033826 0.372818 4.999858 7 C -0.026250 0.003012 -0.000091 0.000026 -0.039364 0.383563 8 C 0.324201 -0.115746 0.002311 0.003639 -0.003446 -0.046477 9 O 0.540147 -0.078314 -0.003759 -0.000336 -0.000359 -0.000196 10 H -0.025237 0.348728 -0.021679 0.004701 -0.000080 -0.000029 11 H -0.026372 0.336934 -0.033612 -0.005569 -0.000306 0.000022 12 H -0.005946 -0.045180 0.372160 -0.038353 -0.007154 -0.000010 13 H 0.004703 -0.036359 0.371439 -0.034469 0.004445 -0.000124 14 H 0.000025 0.005141 -0.034580 0.373195 -0.033906 0.003842 15 H -0.000958 -0.005915 -0.041352 0.370226 -0.043996 -0.008524 16 H 0.001481 -0.000223 -0.007517 -0.043405 0.374100 -0.042001 17 H -0.000076 -0.000040 0.003956 -0.034914 0.372129 -0.034919 18 H -0.000015 -0.000018 -0.000099 0.004248 -0.034163 0.369942 19 H -0.000564 0.000055 0.000074 -0.008817 -0.043028 0.370329 20 H -0.006442 0.000962 -0.000002 -0.000121 -0.005755 -0.035333 21 H 0.004387 -0.000224 -0.000001 -0.000130 0.004808 -0.035808 22 H -0.024966 0.003196 -0.000113 0.000074 -0.000572 -0.005262 23 H -0.023392 0.005498 0.000033 -0.000037 -0.000052 0.004613 7 8 9 10 11 12 1 C -0.026250 0.324201 0.540147 -0.025237 -0.026372 -0.005946 2 C 0.003012 -0.115746 -0.078314 0.348728 0.336934 -0.045180 3 C -0.000091 0.002311 -0.003759 -0.021679 -0.033612 0.372160 4 C 0.000026 0.003639 -0.000336 0.004701 -0.005569 -0.038353 5 C -0.039364 -0.003446 -0.000359 -0.000080 -0.000306 -0.007154 6 C 0.383563 -0.046477 -0.000196 -0.000029 0.000022 -0.000010 7 C 4.986838 0.358931 -0.005781 -0.000042 0.000152 0.000045 8 C 0.358931 5.278221 -0.080685 0.006071 0.002781 0.000682 9 O -0.005781 -0.080685 8.067014 0.000726 0.003859 0.006131 10 H -0.000042 0.006071 0.000726 0.568855 -0.033135 -0.002331 11 H 0.000152 0.002781 0.003859 -0.033135 0.612823 0.006094 12 H 0.000045 0.000682 0.006131 -0.002331 0.006094 0.581898 13 H 0.000001 -0.000263 0.000007 -0.005518 -0.003973 -0.034433 14 H -0.000073 -0.000033 -0.000005 -0.000169 0.000023 -0.001595 15 H 0.000140 -0.000014 0.000010 0.000007 0.004938 0.005410 16 H -0.006732 -0.000614 0.001107 -0.000020 0.000075 0.005723 17 H 0.004538 -0.000037 0.000010 0.000002 -0.000002 0.000217 18 H -0.036158 0.005489 -0.000007 0.000000 0.000001 -0.000001 19 H -0.040548 -0.006077 -0.000002 0.000000 0.000005 0.000020 20 H 0.369981 -0.048326 0.010034 -0.000008 -0.000046 -0.000070 21 H 0.367074 -0.035748 0.000064 0.000002 0.000000 0.000001 22 H -0.036271 0.337729 0.003879 -0.000091 0.000711 -0.000044 23 H -0.020832 0.347454 -0.000627 -0.000378 -0.000118 -0.000006 13 14 15 16 17 18 1 C 0.004703 0.000025 -0.000958 0.001481 -0.000076 -0.000015 2 C -0.036359 0.005141 -0.005915 -0.000223 -0.000040 -0.000018 3 C 0.371439 -0.034580 -0.041352 -0.007517 0.003956 -0.000099 4 C -0.034469 0.373195 0.370226 -0.043405 -0.034914 0.004248 5 C 0.004445 -0.033906 -0.043996 0.374100 0.372129 -0.034163 6 C -0.000124 0.003842 -0.008524 -0.042001 -0.034919 0.369942 7 C 0.000001 -0.000073 0.000140 -0.006732 0.004538 -0.036158 8 C -0.000263 -0.000033 -0.000014 -0.000614 -0.000037 0.005489 9 O 0.000007 -0.000005 0.000010 0.001107 0.000010 -0.000007 10 H -0.005518 -0.000169 0.000007 -0.000020 0.000002 0.000000 11 H -0.003973 0.000023 0.004938 0.000075 -0.000002 0.000001 12 H -0.034433 -0.001595 0.005410 0.005723 0.000217 -0.000001 13 H 0.597918 -0.006360 -0.001348 0.000196 -0.000206 0.000002 14 H -0.006360 0.591692 -0.035373 0.001638 -0.010765 -0.000230 15 H -0.001348 -0.035373 0.611710 0.005026 0.001885 0.000176 16 H 0.000196 0.001638 0.005026 0.589163 -0.033925 0.000299 17 H -0.000206 -0.010765 0.001885 -0.033925 0.596535 -0.009236 18 H 0.000002 -0.000230 0.000176 0.000299 -0.009236 0.606251 19 H -0.000006 0.000231 0.007301 0.005338 0.000382 -0.036087 20 H 0.000001 0.000000 0.000035 0.004873 0.000070 -0.003035 21 H 0.000000 0.000003 -0.000027 0.000120 -0.000195 -0.004646 22 H -0.000007 0.000002 0.000440 0.000124 -0.000011 0.000044 23 H 0.000002 0.000000 0.000000 -0.000006 0.000002 -0.000174 19 20 21 22 23 1 C -0.000564 -0.006442 0.004387 -0.024966 -0.023392 2 C 0.000055 0.000962 -0.000224 0.003196 0.005498 3 C 0.000074 -0.000002 -0.000001 -0.000113 0.000033 4 C -0.008817 -0.000121 -0.000130 0.000074 -0.000037 5 C -0.043028 -0.005755 0.004808 -0.000572 -0.000052 6 C 0.370329 -0.035333 -0.035808 -0.005262 0.004613 7 C -0.040548 0.369981 0.367074 -0.036271 -0.020832 8 C -0.006077 -0.048326 -0.035748 0.337729 0.347454 9 O -0.000002 0.010034 0.000064 0.003879 -0.000627 10 H 0.000000 -0.000008 0.000002 -0.000091 -0.000378 11 H 0.000005 -0.000046 0.000000 0.000711 -0.000118 12 H 0.000020 -0.000070 0.000001 -0.000044 -0.000006 13 H -0.000006 0.000001 0.000000 -0.000007 0.000002 14 H 0.000231 0.000000 0.000003 0.000002 0.000000 15 H 0.007301 0.000035 -0.000027 0.000440 0.000000 16 H 0.005338 0.004873 0.000120 0.000124 -0.000006 17 H 0.000382 0.000070 -0.000195 -0.000011 0.000002 18 H -0.036087 -0.003035 -0.004646 0.000044 -0.000174 19 H 0.613416 0.005454 -0.003080 0.005063 -0.000016 20 H 0.005454 0.581813 -0.035738 0.006044 -0.000656 21 H -0.003080 -0.035738 0.617621 -0.002115 -0.007105 22 H 0.005063 0.006044 -0.002115 0.611813 -0.034141 23 H -0.000016 -0.000656 -0.007105 -0.034141 0.574654 Mulliken atomic charges: 1 1 C 0.445314 2 C -0.331055 3 C -0.267128 4 C -0.265401 5 C -0.273219 6 C -0.260830 7 C -0.262161 8 C -0.330043 9 O -0.462919 10 H 0.159627 11 H 0.134717 12 H 0.156740 13 H 0.144352 14 H 0.147296 15 H 0.130201 16 H 0.145180 17 H 0.144598 18 H 0.137417 19 H 0.130557 20 H 0.156265 21 H 0.130736 22 H 0.134472 23 H 0.155284 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445314 2 C -0.036712 3 C 0.033964 4 C 0.012096 5 C 0.016560 6 C 0.007143 7 C 0.024839 8 C -0.040287 9 O -0.462919 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.721284 2 C -0.067552 3 C 0.161741 4 C 0.104881 5 C 0.082439 6 C 0.122508 7 C 0.154259 8 C -0.069854 9 O -0.642363 10 H -0.024704 11 H -0.030212 12 H -0.028766 13 H -0.056711 14 H -0.050020 15 H -0.043572 16 H -0.028537 17 H -0.050044 18 H -0.059560 19 H -0.048933 20 H -0.022695 21 H -0.067191 22 H -0.029859 23 H -0.026537 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.721284 2 C -0.122469 3 C 0.076264 4 C 0.011289 5 C 0.003858 6 C 0.014015 7 C 0.064372 8 C -0.126250 9 O -0.642363 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1227.8283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6628 Y= 1.8552 Z= -2.0377 Tot= 2.8343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9343 YY= -57.6343 ZZ= -58.2805 XY= -2.3158 XZ= 2.3735 YZ= 4.2261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0154 YY= -0.6846 ZZ= -1.3308 XY= -2.3158 XZ= 2.3735 YZ= 4.2261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4360 YYY= 1.1945 ZZZ= 0.8155 XYY= 2.4996 XXY= 0.2915 XXZ= -0.3342 XZZ= 1.4933 YZZ= 2.8725 YYZ= -5.0090 XYZ= -3.1983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.0237 YYYY= -681.3575 ZZZZ= -207.7652 XXXY= 4.3367 XXXZ= 1.2149 YYYX= -2.6962 YYYZ= 9.9796 ZZZX= -1.0972 ZZZY= -2.7452 XXYY= -236.9350 XXZZ= -161.1092 YYZZ= -159.6059 XXYZ= 2.5177 YYXZ= 5.6975 ZZXY= -3.1065 N-N= 4.758885303210D+02 E-N=-1.853243475830D+03 KE= 3.847410147526D+02 Exact polarizability: 87.333 -2.366 84.147 -0.431 -1.063 74.013 Approx polarizability: 112.017 -1.043 111.862 -3.685 -7.774 121.447 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607097 0.001019851 -0.000946878 2 6 0.000403496 -0.000335320 0.000023063 3 6 0.000119613 0.000656043 0.000267267 4 6 -0.000055585 0.000113037 -0.000135488 5 6 0.000025370 0.000132013 0.000134236 6 6 -0.000000099 0.000313566 -0.000106966 7 6 0.000047297 0.000335548 0.000037678 8 6 0.000031462 0.000012212 -0.000006918 9 8 0.000061872 -0.001078955 0.000659344 10 1 -0.000076427 -0.000080353 0.000081936 11 1 0.000045092 0.000036391 -0.000018828 12 1 -0.000060881 0.000027263 -0.000032931 13 1 0.000130132 -0.000159188 -0.000010857 14 1 0.000078164 -0.000301167 -0.000139240 15 1 -0.000068533 0.000079211 0.000005235 16 1 0.000025089 -0.000017446 0.000086928 17 1 -0.000133544 -0.000253555 -0.000046687 18 1 -0.000032583 -0.000074208 -0.000068630 19 1 0.000037201 -0.000075601 0.000085257 20 1 -0.000083571 -0.000027326 0.000122109 21 1 0.000118452 -0.000117673 -0.000194177 22 1 -0.000000895 0.000054824 0.000082861 23 1 -0.000004023 -0.000259164 0.000121685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078955 RMS 0.000282169 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. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8885303210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 The nuclear repulsion energy is now 475.8885303210 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) = -388.508091817 A.U. after 9 cycles Convg = 0.3027D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 163 NOA= 35 NOB= 35 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12984 -10.26650 -10.19008 -10.18663 -10.18615 Alpha occ. eigenvalues -- -10.18574 -10.18446 -10.18342 -10.18313 -1.02999 Alpha occ. eigenvalues -- -0.81509 -0.78164 -0.75772 -0.68548 -0.66259 Alpha occ. eigenvalues -- -0.57888 -0.56939 -0.52242 -0.47825 -0.47536 Alpha occ. eigenvalues -- -0.44732 -0.43102 -0.42244 -0.41519 -0.41150 Alpha occ. eigenvalues -- -0.38958 -0.37508 -0.36100 -0.34374 -0.34146 Alpha occ. eigenvalues -- -0.33289 -0.32368 -0.31151 -0.30326 -0.23532 Alpha virt. eigenvalues -- -0.01659 0.08209 0.10128 0.11087 0.12934 Alpha virt. eigenvalues -- 0.13607 0.14796 0.15411 0.16499 0.16711 Alpha virt. eigenvalues -- 0.17079 0.17286 0.19127 0.19342 0.20346 Alpha virt. eigenvalues -- 0.21364 0.23628 0.23960 0.26418 0.27603 Alpha virt. eigenvalues -- 0.30067 0.30791 0.33760 0.34283 0.46484 Alpha virt. eigenvalues -- 0.51467 0.53137 0.53990 0.54203 0.55652 Alpha virt. eigenvalues -- 0.58064 0.60661 0.61459 0.62818 0.64048 Alpha virt. eigenvalues -- 0.66310 0.69589 0.70218 0.71775 0.73500 Alpha virt. eigenvalues -- 0.75804 0.76986 0.78947 0.79703 0.80437 Alpha virt. eigenvalues -- 0.83248 0.85214 0.85736 0.86786 0.87595 Alpha virt. eigenvalues -- 0.87777 0.91344 0.92102 0.92786 0.94947 Alpha virt. eigenvalues -- 0.95829 0.96362 0.96696 0.97080 0.98088 Alpha virt. eigenvalues -- 0.99299 1.02496 1.08213 1.11113 1.12155 Alpha virt. eigenvalues -- 1.19726 1.23361 1.26241 1.29768 1.34680 Alpha virt. eigenvalues -- 1.40868 1.48465 1.55886 1.56819 1.61240 Alpha virt. eigenvalues -- 1.64017 1.67956 1.68952 1.69441 1.73843 Alpha virt. eigenvalues -- 1.74882 1.77717 1.84457 1.85662 1.86575 Alpha virt. eigenvalues -- 1.87652 1.88137 1.88655 1.91260 1.96320 Alpha virt. eigenvalues -- 1.97326 2.01098 2.01451 2.04726 2.09945 Alpha virt. eigenvalues -- 2.14200 2.16409 2.19291 2.26372 2.27791 Alpha virt. eigenvalues -- 2.28169 2.32341 2.34741 2.38538 2.40605 Alpha virt. eigenvalues -- 2.40875 2.42290 2.47967 2.48800 2.53170 Alpha virt. eigenvalues -- 2.61197 2.63710 2.68819 2.69383 2.70550 Alpha virt. eigenvalues -- 2.71029 2.76645 2.98531 2.98740 4.04592 Alpha virt. eigenvalues -- 4.09703 4.16796 4.21294 4.40950 4.47585 Alpha virt. eigenvalues -- 4.54243 4.57860 4.61110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515174 0.334655 -0.028320 -0.006474 0.007122 -0.005055 2 C 0.334655 5.250856 0.364148 -0.044450 -0.002854 0.001827 3 C -0.028320 0.364148 4.984172 0.377814 -0.036301 0.001435 4 C -0.006474 -0.044450 0.377814 5.015701 0.366769 -0.033922 5 C 0.007122 -0.002854 -0.036301 0.366769 5.026962 0.372449 6 C -0.005055 0.001827 0.001435 -0.033922 0.372449 4.999698 7 C -0.025980 0.003049 -0.000132 0.000084 -0.039393 0.383735 8 C 0.326817 -0.114463 0.002238 0.003644 -0.003424 -0.046549 9 O 0.539366 -0.078090 -0.003812 -0.000332 -0.000347 -0.000187 10 H -0.025311 0.349361 -0.021966 0.004714 -0.000077 -0.000029 11 H -0.025846 0.340060 -0.033723 -0.005555 -0.000305 0.000023 12 H -0.005896 -0.045203 0.369744 -0.039234 -0.007374 -0.000006 13 H 0.004643 -0.035992 0.370851 -0.034680 0.004513 -0.000123 14 H 0.000025 0.005161 -0.035364 0.370082 -0.034785 0.003885 15 H -0.000928 -0.005570 -0.040475 0.372559 -0.043780 -0.008053 16 H 0.001470 -0.000206 -0.007608 -0.043649 0.372644 -0.041570 17 H -0.000069 -0.000041 0.004046 -0.035446 0.369114 -0.035213 18 H -0.000015 -0.000017 -0.000099 0.004308 -0.034987 0.368383 19 H -0.000553 0.000056 0.000076 -0.008634 -0.043555 0.372244 20 H -0.006644 0.000977 -0.000001 -0.000114 -0.006091 -0.036171 21 H 0.004305 -0.000222 -0.000001 -0.000126 0.004834 -0.035578 22 H -0.025452 0.003156 -0.000120 0.000087 -0.000578 -0.005307 23 H -0.023496 0.005338 0.000034 -0.000038 -0.000051 0.004558 7 8 9 10 11 12 1 C -0.025980 0.326817 0.539366 -0.025311 -0.025846 -0.005896 2 C 0.003049 -0.114463 -0.078090 0.349361 0.340060 -0.045203 3 C -0.000132 0.002238 -0.003812 -0.021966 -0.033723 0.369744 4 C 0.000084 0.003644 -0.000332 0.004714 -0.005555 -0.039234 5 C -0.039393 -0.003424 -0.000347 -0.000077 -0.000305 -0.007374 6 C 0.383735 -0.046549 -0.000187 -0.000029 0.000023 -0.000006 7 C 4.984457 0.360182 -0.005871 -0.000042 0.000139 0.000047 8 C 0.360182 5.267892 -0.080032 0.005936 0.002912 0.000705 9 O -0.005871 -0.080032 8.069794 0.000866 0.003771 0.006335 10 H -0.000042 0.005936 0.000866 0.564605 -0.031873 -0.002268 11 H 0.000139 0.002912 0.003771 -0.031873 0.599607 0.006092 12 H 0.000047 0.000705 0.006335 -0.002268 0.006092 0.594517 13 H 0.000002 -0.000265 0.000004 -0.005490 -0.003981 -0.035664 14 H -0.000074 -0.000032 -0.000005 -0.000173 0.000026 -0.001564 15 H 0.000130 0.000006 0.000011 0.000007 0.004791 0.005429 16 H -0.006654 -0.000608 0.001176 -0.000020 0.000073 0.005832 17 H 0.004570 -0.000039 0.000010 0.000002 -0.000002 0.000223 18 H -0.036263 0.005451 -0.000007 0.000000 0.000000 -0.000001 19 H -0.039549 -0.005749 -0.000001 0.000000 0.000004 0.000019 20 H 0.368471 -0.048103 0.010185 -0.000009 -0.000045 -0.000074 21 H 0.369497 -0.034851 0.000059 0.000002 0.000000 0.000001 22 H -0.036411 0.340462 0.003839 -0.000080 0.000705 -0.000046 23 H -0.020633 0.350696 -0.000689 -0.000367 -0.000111 -0.000006 13 14 15 16 17 18 1 C 0.004643 0.000025 -0.000928 0.001470 -0.000069 -0.000015 2 C -0.035992 0.005161 -0.005570 -0.000206 -0.000041 -0.000017 3 C 0.370851 -0.035364 -0.040475 -0.007608 0.004046 -0.000099 4 C -0.034680 0.370082 0.372559 -0.043649 -0.035446 0.004308 5 C 0.004513 -0.034785 -0.043780 0.372644 0.369114 -0.034987 6 C -0.000123 0.003885 -0.008053 -0.041570 -0.035213 0.368383 7 C 0.000002 -0.000074 0.000130 -0.006654 0.004570 -0.036263 8 C -0.000265 -0.000032 0.000006 -0.000608 -0.000039 0.005451 9 O 0.000004 -0.000005 0.000011 0.001176 0.000010 -0.000007 10 H -0.005490 -0.000173 0.000007 -0.000020 0.000002 0.000000 11 H -0.003981 0.000026 0.004791 0.000073 -0.000002 0.000000 12 H -0.035664 -0.001564 0.005429 0.005832 0.000223 -0.000001 13 H 0.602385 -0.006476 -0.001397 0.000196 -0.000213 0.000002 14 H -0.006476 0.608749 -0.035720 0.001760 -0.011174 -0.000239 15 H -0.001397 -0.035720 0.601362 0.004987 0.001899 0.000176 16 H 0.000196 0.001760 0.004987 0.596448 -0.035461 0.000334 17 H -0.000213 -0.011174 0.001899 -0.035461 0.613363 -0.009441 18 H 0.000002 -0.000239 0.000176 0.000334 -0.009441 0.614314 19 H -0.000006 0.000239 0.007070 0.005331 0.000383 -0.036016 20 H 0.000001 0.000000 0.000034 0.004994 0.000067 -0.003003 21 H 0.000000 0.000003 -0.000026 0.000113 -0.000195 -0.004644 22 H -0.000007 0.000003 0.000421 0.000124 -0.000011 0.000048 23 H 0.000002 0.000000 0.000000 -0.000006 0.000002 -0.000171 19 20 21 22 23 1 C -0.000553 -0.006644 0.004305 -0.025452 -0.023496 2 C 0.000056 0.000977 -0.000222 0.003156 0.005338 3 C 0.000076 -0.000001 -0.000001 -0.000120 0.000034 4 C -0.008634 -0.000114 -0.000126 0.000087 -0.000038 5 C -0.043555 -0.006091 0.004834 -0.000578 -0.000051 6 C 0.372244 -0.036171 -0.035578 -0.005307 0.004558 7 C -0.039549 0.368471 0.369497 -0.036411 -0.020633 8 C -0.005749 -0.048103 -0.034851 0.340462 0.350696 9 O -0.000001 0.010185 0.000059 0.003839 -0.000689 10 H 0.000000 -0.000009 0.000002 -0.000080 -0.000367 11 H 0.000004 -0.000045 0.000000 0.000705 -0.000111 12 H 0.000019 -0.000074 0.000001 -0.000046 -0.000006 13 H -0.000006 0.000001 0.000000 -0.000007 0.000002 14 H 0.000239 0.000000 0.000003 0.000003 0.000000 15 H 0.007070 0.000034 -0.000026 0.000421 0.000000 16 H 0.005331 0.004994 0.000113 0.000124 -0.000006 17 H 0.000383 0.000067 -0.000195 -0.000011 0.000002 18 H -0.036016 -0.003003 -0.004644 0.000048 -0.000171 19 H 0.605308 0.005449 -0.003096 0.004956 -0.000016 20 H 0.005449 0.588828 -0.035526 0.006016 -0.000651 21 H -0.003096 -0.035526 0.605612 -0.002093 -0.006936 22 H 0.004956 0.006016 -0.002093 0.601784 -0.032453 23 H -0.000016 -0.000651 -0.006936 -0.032453 0.558316 Mulliken atomic charges: 1 1 C 0.446460 2 C -0.331536 3 C -0.266635 4 C -0.263107 5 C -0.270505 6 C -0.260473 7 C -0.263361 8 C -0.332826 9 O -0.466044 10 H 0.162211 11 H 0.143236 12 H 0.148393 13 H 0.141692 14 H 0.135675 15 H 0.137065 16 H 0.140298 17 H 0.133625 18 H 0.131886 19 H 0.136040 20 H 0.151405 21 H 0.138867 22 H 0.140958 23 H 0.166676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446460 2 C -0.026090 3 C 0.023450 4 C 0.009633 5 C 0.003418 6 C 0.007454 7 C 0.026912 8 C -0.025192 9 O -0.466044 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.722826 2 C -0.068668 3 C 0.163992 4 C 0.105858 5 C 0.087269 6 C 0.122736 7 C 0.153586 8 C -0.074458 9 O -0.645044 10 H -0.022166 11 H -0.023692 12 H -0.035084 13 H -0.059705 14 H -0.059923 15 H -0.038956 16 H -0.032600 17 H -0.060057 18 H -0.064137 19 H -0.045196 20 H -0.025812 21 H -0.060041 22 H -0.024543 23 H -0.016184 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.722826 2 C -0.114526 3 C 0.069203 4 C 0.006979 5 C -0.005388 6 C 0.013403 7 C 0.067733 8 C -0.115186 9 O -0.645044 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1227.9084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6761 Y= 1.4562 Z= -2.3879 Tot= 2.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9427 YY= -57.8287 ZZ= -58.1854 XY= -2.4117 XZ= 2.3145 YZ= 4.2100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0429 YY= -0.8431 ZZ= -1.1998 XY= -2.4117 XZ= 2.3145 YZ= 4.2100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4310 YYY= -2.0384 ZZZ= -0.3409 XYY= 2.7191 XXY= -0.8753 XXZ= -1.2546 XZZ= 1.4667 YZZ= 2.4603 YYZ= -6.0246 XYZ= -3.2113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.9379 YYYY= -684.2797 ZZZZ= -207.0751 XXXY= 3.5794 XXXZ= 0.6601 YYYX= -3.4609 YYYZ= 9.7921 ZZZX= -1.0748 ZZZY= -2.7512 XXYY= -237.4692 XXZZ= -160.9425 YYZZ= -159.5473 XXYZ= 2.4664 YYXZ= 5.1861 ZZXY= -3.2368 N-N= 4.758885303210D+02 E-N=-1.853240807921D+03 KE= 3.847408047528D+02 Exact polarizability: 87.320 -2.314 84.118 -0.391 -1.050 73.934 Approx polarizability: 111.989 -0.984 111.766 -3.628 -7.730 121.247 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385603 0.000455339 -0.001457924 2 6 0.000193187 -0.000039527 -0.000174063 3 6 0.000078928 0.000092237 -0.000110623 4 6 -0.000076206 -0.000001310 -0.000300353 5 6 0.000033011 -0.000023565 -0.000042352 6 6 0.000053868 0.000059609 -0.000353625 7 6 -0.000065533 0.000069541 -0.000134086 8 6 -0.000297103 0.000065850 -0.000155914 9 8 -0.000237909 -0.000425279 0.001526029 10 1 -0.000000814 -0.000071046 -0.000059171 11 1 -0.000091054 -0.000008330 0.000246473 12 1 -0.000013872 -0.000019498 0.000255827 13 1 0.000117619 -0.000045544 -0.000123425 14 1 0.000057231 0.000097563 -0.000124260 15 1 -0.000108495 0.000016396 0.000260152 16 1 -0.000111198 -0.000213524 0.000161778 17 1 0.000050975 0.000131981 -0.000032855 18 1 0.000128756 0.000040963 -0.000036741 19 1 0.000006738 -0.000085672 0.000284650 20 1 -0.000038770 -0.000056303 0.000255465 21 1 -0.000120207 0.000081685 -0.000140650 22 1 0.000050231 -0.000154206 0.000227651 23 1 0.000005013 0.000032639 0.000028012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526029 RMS 0.000299899 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. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8885303210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 The nuclear repulsion energy is now 475.8885303210 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) = -388.505069571 A.U. after 9 cycles Convg = 0.3021D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 163 NOA= 35 NOB= 35 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12910 -10.26651 -10.19001 -10.18901 -10.18885 Alpha occ. eigenvalues -- -10.18684 -10.18541 -10.18375 -10.18095 -1.02904 Alpha occ. eigenvalues -- -0.81562 -0.78268 -0.75848 -0.68697 -0.66262 Alpha occ. eigenvalues -- -0.57966 -0.56913 -0.52396 -0.47956 -0.47569 Alpha occ. eigenvalues -- -0.44803 -0.43238 -0.42248 -0.41401 -0.41269 Alpha occ. eigenvalues -- -0.38952 -0.37651 -0.36149 -0.34491 -0.34086 Alpha occ. eigenvalues -- -0.33358 -0.32349 -0.31188 -0.30289 -0.23486 Alpha virt. eigenvalues -- -0.01685 0.08118 0.09811 0.10956 0.12839 Alpha virt. eigenvalues -- 0.13576 0.14601 0.15291 0.16408 0.16699 Alpha virt. eigenvalues -- 0.17022 0.17255 0.19054 0.19294 0.20249 Alpha virt. eigenvalues -- 0.21051 0.23511 0.23985 0.26335 0.27468 Alpha virt. eigenvalues -- 0.30026 0.30786 0.33631 0.34182 0.46352 Alpha virt. eigenvalues -- 0.51348 0.53180 0.53810 0.54234 0.55588 Alpha virt. eigenvalues -- 0.57955 0.60487 0.61361 0.62713 0.63823 Alpha virt. eigenvalues -- 0.66329 0.69598 0.70198 0.71756 0.73413 Alpha virt. eigenvalues -- 0.75695 0.76979 0.78871 0.79850 0.80447 Alpha virt. eigenvalues -- 0.83129 0.85188 0.85551 0.86634 0.87641 Alpha virt. eigenvalues -- 0.87745 0.91189 0.91969 0.92920 0.94782 Alpha virt. eigenvalues -- 0.95837 0.96209 0.96611 0.97063 0.98113 Alpha virt. eigenvalues -- 0.99157 1.02613 1.08404 1.11133 1.12345 Alpha virt. eigenvalues -- 1.19718 1.23293 1.26111 1.29637 1.34574 Alpha virt. eigenvalues -- 1.40887 1.48497 1.55882 1.56765 1.61218 Alpha virt. eigenvalues -- 1.64015 1.67932 1.68876 1.69385 1.73840 Alpha virt. eigenvalues -- 1.74836 1.77623 1.84400 1.85662 1.86555 Alpha virt. eigenvalues -- 1.87620 1.88103 1.88621 1.91291 1.96307 Alpha virt. eigenvalues -- 1.97287 2.01036 2.01408 2.04711 2.09888 Alpha virt. eigenvalues -- 2.14180 2.16324 2.19268 2.26352 2.27656 Alpha virt. eigenvalues -- 2.28031 2.32299 2.34720 2.38472 2.40555 Alpha virt. eigenvalues -- 2.40891 2.42141 2.47855 2.48709 2.53200 Alpha virt. eigenvalues -- 2.61185 2.63669 2.68832 2.69350 2.70528 Alpha virt. eigenvalues -- 2.70985 2.76514 2.98563 2.98966 4.04587 Alpha virt. eigenvalues -- 4.09783 4.16714 4.21267 4.40966 4.47384 Alpha virt. eigenvalues -- 4.54255 4.57772 4.61036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.516861 0.331980 -0.028657 -0.006436 0.007224 -0.004961 2 C 0.331980 5.263484 0.363996 -0.044499 -0.002838 0.001812 3 C -0.028657 0.363996 4.981602 0.378259 -0.036379 0.001411 4 C -0.006436 -0.044499 0.378259 5.019973 0.366668 -0.033583 5 C 0.007224 -0.002838 -0.036379 0.366668 5.020605 0.372475 6 C -0.004961 0.001812 0.001411 -0.033583 0.372475 5.002803 7 C -0.026237 0.003088 -0.000087 0.000018 -0.039338 0.383981 8 C 0.323409 -0.118660 0.002321 0.003625 -0.003444 -0.046626 9 O 0.542340 -0.078402 -0.003787 -0.000341 -0.000342 -0.000198 10 H -0.024284 0.349353 -0.021532 0.004723 -0.000080 -0.000028 11 H -0.025924 0.333571 -0.034575 -0.005837 -0.000298 0.000019 12 H -0.005524 -0.044402 0.373978 -0.038220 -0.006855 -0.000017 13 H 0.004680 -0.036841 0.368992 -0.035433 0.004493 -0.000125 14 H 0.000022 0.005192 -0.034815 0.371185 -0.033967 0.003913 15 H -0.000935 -0.006040 -0.041503 0.367050 -0.044086 -0.008782 16 H 0.001489 -0.000242 -0.007114 -0.043309 0.376991 -0.041101 17 H -0.000072 -0.000039 0.003964 -0.035736 0.370656 -0.035431 18 H -0.000018 -0.000016 -0.000098 0.004302 -0.034049 0.370512 19 H -0.000560 0.000051 0.000089 -0.009323 -0.044006 0.366938 20 H -0.006139 0.000969 0.000000 -0.000123 -0.005673 -0.035119 21 H 0.004326 -0.000227 -0.000001 -0.000127 0.004819 -0.036252 22 H -0.025252 0.003338 -0.000120 0.000062 -0.000570 -0.005602 23 H -0.022717 0.005477 0.000032 -0.000037 -0.000054 0.004604 7 8 9 10 11 12 1 C -0.026237 0.323409 0.542340 -0.024284 -0.025924 -0.005524 2 C 0.003088 -0.118660 -0.078402 0.349353 0.333571 -0.044402 3 C -0.000087 0.002321 -0.003787 -0.021532 -0.034575 0.373978 4 C 0.000018 0.003625 -0.000341 0.004723 -0.005837 -0.038220 5 C -0.039338 -0.003444 -0.000342 -0.000080 -0.000298 -0.006855 6 C 0.383981 -0.046626 -0.000198 -0.000028 0.000019 -0.000017 7 C 4.982677 0.359672 -0.005744 -0.000042 0.000145 0.000045 8 C 0.359672 5.282315 -0.080471 0.006030 0.003089 0.000699 9 O -0.005744 -0.080471 8.053158 0.000848 0.003878 0.006126 10 H -0.000042 0.006030 0.000848 0.563048 -0.033393 -0.002304 11 H 0.000145 0.003089 0.003878 -0.033393 0.625296 0.006110 12 H 0.000045 0.000699 0.006126 -0.002304 0.006110 0.571034 13 H 0.000001 -0.000272 0.000008 -0.005554 -0.003993 -0.034374 14 H -0.000074 -0.000032 -0.000005 -0.000170 0.000018 -0.001637 15 H 0.000155 -0.000028 0.000011 0.000002 0.005099 0.005424 16 H -0.006303 -0.000621 0.001122 -0.000019 0.000073 0.005468 17 H 0.004499 -0.000036 0.000010 0.000002 -0.000002 0.000223 18 H -0.035645 0.005455 -0.000007 0.000000 0.000001 -0.000001 19 H -0.040685 -0.006199 -0.000001 0.000000 0.000005 0.000019 20 H 0.372494 -0.047462 0.009865 -0.000008 -0.000045 -0.000070 21 H 0.367452 -0.035767 0.000065 0.000002 0.000000 0.000001 22 H -0.037055 0.334039 0.003932 -0.000086 0.000632 -0.000046 23 H -0.020322 0.349778 -0.000700 -0.000367 -0.000115 -0.000005 13 14 15 16 17 18 1 C 0.004680 0.000022 -0.000935 0.001489 -0.000072 -0.000018 2 C -0.036841 0.005192 -0.006040 -0.000242 -0.000039 -0.000016 3 C 0.368992 -0.034815 -0.041503 -0.007114 0.003964 -0.000098 4 C -0.035433 0.371185 0.367050 -0.043309 -0.035736 0.004302 5 C 0.004493 -0.033967 -0.044086 0.376991 0.370656 -0.034049 6 C -0.000125 0.003913 -0.008782 -0.041101 -0.035431 0.370512 7 C 0.000001 -0.000074 0.000155 -0.006303 0.004499 -0.035645 8 C -0.000272 -0.000032 -0.000028 -0.000621 -0.000036 0.005455 9 O 0.000008 -0.000005 0.000011 0.001122 0.000010 -0.000007 10 H -0.005554 -0.000170 0.000002 -0.000019 0.000002 0.000000 11 H -0.003993 0.000018 0.005099 0.000073 -0.000002 0.000001 12 H -0.034374 -0.001637 0.005424 0.005468 0.000223 -0.000001 13 H 0.610767 -0.006466 -0.001314 0.000203 -0.000213 0.000002 14 H -0.006466 0.603936 -0.037137 0.001600 -0.011018 -0.000234 15 H -0.001314 -0.037137 0.625880 0.005005 0.002021 0.000169 16 H 0.000203 0.001600 0.005005 0.574925 -0.033405 0.000211 17 H -0.000213 -0.011018 0.002021 -0.033405 0.604653 -0.009290 18 H 0.000002 -0.000234 0.000169 0.000211 -0.009290 0.604634 19 H -0.000006 0.000235 0.007568 0.005339 0.000480 -0.037099 20 H 0.000001 0.000000 0.000035 0.004699 0.000072 -0.003030 21 H 0.000000 0.000003 -0.000028 0.000120 -0.000196 -0.004615 22 H -0.000007 0.000003 0.000459 0.000125 -0.000011 0.000040 23 H 0.000002 0.000000 0.000000 -0.000006 0.000002 -0.000169 19 20 21 22 23 1 C -0.000560 -0.006139 0.004326 -0.025252 -0.022717 2 C 0.000051 0.000969 -0.000227 0.003338 0.005477 3 C 0.000089 0.000000 -0.000001 -0.000120 0.000032 4 C -0.009323 -0.000123 -0.000127 0.000062 -0.000037 5 C -0.044006 -0.005673 0.004819 -0.000570 -0.000054 6 C 0.366938 -0.035119 -0.036252 -0.005602 0.004604 7 C -0.040685 0.372494 0.367452 -0.037055 -0.020322 8 C -0.006199 -0.047462 -0.035767 0.334039 0.349778 9 O -0.000001 0.009865 0.000065 0.003932 -0.000700 10 H 0.000000 -0.000008 0.000002 -0.000086 -0.000367 11 H 0.000005 -0.000045 0.000000 0.000632 -0.000115 12 H 0.000019 -0.000070 0.000001 -0.000046 -0.000005 13 H -0.000006 0.000001 0.000000 -0.000007 0.000002 14 H 0.000235 0.000000 0.000003 0.000003 0.000000 15 H 0.007568 0.000035 -0.000028 0.000459 0.000000 16 H 0.005339 0.004699 0.000120 0.000125 -0.000006 17 H 0.000480 0.000072 -0.000196 -0.000011 0.000002 18 H -0.037099 -0.003030 -0.004615 0.000040 -0.000169 19 H 0.629399 0.005446 -0.003079 0.005282 -0.000022 20 H 0.005446 0.566360 -0.034361 0.006030 -0.000729 21 H -0.003079 -0.034361 0.614826 -0.002057 -0.007033 22 H 0.005282 0.006030 -0.002057 0.626202 -0.034297 23 H -0.000022 -0.000729 -0.007033 -0.034297 0.562511 Mulliken atomic charges: 1 1 C 0.445383 2 C -0.330105 3 C -0.265975 4 C -0.262862 5 C -0.271953 6 C -0.260642 7 C -0.262693 8 C -0.330812 9 O -0.451364 10 H 0.163859 11 H 0.126247 12 H 0.164328 13 H 0.135445 14 H 0.139445 15 H 0.120973 16 H 0.154747 17 H 0.138865 18 H 0.138945 19 H 0.120127 20 H 0.166786 21 H 0.132127 22 H 0.124958 23 H 0.164168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445383 2 C -0.039998 3 C 0.033799 4 C -0.002444 5 C 0.021659 6 C -0.001570 7 C 0.036220 8 C -0.041686 9 O -0.451364 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.716103 2 C -0.063961 3 C 0.159988 4 C 0.110156 5 C 0.081136 6 C 0.126315 7 C 0.150103 8 C -0.068989 9 O -0.628024 10 H -0.022005 11 H -0.036623 12 H -0.023149 13 H -0.064134 14 H -0.057667 15 H -0.050935 16 H -0.021718 17 H -0.054636 18 H -0.059041 19 H -0.057152 20 H -0.014588 21 H -0.064927 22 H -0.036625 23 H -0.019627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.716103 2 C -0.122589 3 C 0.072705 4 C 0.001554 5 C 0.004783 6 C 0.010122 7 C 0.070588 8 C -0.125241 9 O -0.628024 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1227.9817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6722 Y= 1.4459 Z= -1.6768 Tot= 2.3139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9546 YY= -57.7584 ZZ= -58.3423 XY= -2.3006 XZ= 2.3476 YZ= 4.2493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0638 YY= -0.7400 ZZ= -1.3239 XY= -2.3006 XZ= 2.3476 YZ= 4.2493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2416 YYY= -1.8527 ZZZ= 2.1273 XYY= 2.6801 XXY= -0.8177 XXZ= 0.5190 XZZ= 1.4816 YZZ= 2.4672 YYZ= -4.3790 XYZ= -3.2200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.1020 YYYY= -683.5583 ZZZZ= -208.3732 XXXY= 4.5173 XXXZ= 1.1657 YYYX= -2.5622 YYYZ= 10.1585 ZZZX= -1.1502 ZZZY= -2.7383 XXYY= -237.4362 XXZZ= -161.3226 YYZZ= -159.6186 XXYZ= 2.7210 YYXZ= 5.3532 ZZXY= -3.1201 N-N= 4.758885303210D+02 E-N=-1.853203522651D+03 KE= 3.847398294384D+02 Exact polarizability: 87.325 -2.370 84.126 -0.416 -1.087 74.133 Approx polarizability: 111.985 -1.036 111.801 -3.687 -7.859 121.796 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277376 -0.000595033 0.001021283 2 6 -0.000095852 0.000233072 0.000310409 3 6 0.000023125 0.000129567 0.000264064 4 6 -0.000061454 -0.000079265 0.000165353 5 6 0.000090521 0.000039390 0.000279594 6 6 -0.000024223 0.000022227 0.000197735 7 6 -0.000044066 0.000082838 0.000180614 8 6 0.000142600 -0.000224503 0.000182359 9 8 0.000196630 0.000414599 -0.001307558 10 1 0.000022459 -0.000058165 0.000102743 11 1 0.000102087 0.000013441 -0.000296335 12 1 -0.000008732 0.000042795 -0.000221147 13 1 -0.000103364 0.000069039 0.000017036 14 1 0.000023617 -0.000027075 0.000054008 15 1 0.000038157 -0.000067166 -0.000362089 16 1 0.000105996 0.000103080 -0.000200534 17 1 -0.000105772 -0.000124374 0.000120841 18 1 -0.000110550 -0.000064869 0.000047415 19 1 -0.000011614 0.000053679 -0.000336717 20 1 0.000020989 0.000022949 -0.000156268 21 1 0.000084401 -0.000090733 -0.000026065 22 1 -0.000039053 0.000159275 -0.000247436 23 1 0.000031475 -0.000054767 0.000210698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307558 RMS 0.000260689 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= 2 Difference= 4.6918260838D-04 Isotropic polarizability= 81.83 Bohr**3. 1 2 3 1 0.873248D+02 2 -0.234359D+01 0.841239D+02 3 -0.403639D+00 -0.106855D+01 0.740315D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.1543922561D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 7.2980328703D-04 Max difference in off-diagonal hyperpolarizabilities= 7.4235806470D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.223607D+02 K= 2 block: 1 2 1 -0.465991D+01 2 0.118776D+02 -0.844787D+01 K= 3 block: 1 2 3 1 -0.153460D+01 2 0.147554D+02 -0.225447D+01 3 0.652602D+01 0.970343D+01 -0.525189D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.9240 0.0007 0.0007 0.0010 2.1113 13.5612 Low frequencies --- 29.8026 75.8072 172.5377 Diagonal vibrational polarizability: 43.9813684 27.3320292 3.0377795 Diagonal vibrational hyperpolarizability: -210.3816186 -14.4677814 -18.8990455 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 -- 27.7063 75.7183 172.5091 Red. masses -- 2.3065 4.3501 2.5669 Frc consts -- 0.0010 0.0147 0.0450 IR Inten -- 1.3000 3.7462 2.5204 Raman Activ -- 0.2325 0.9466 0.5589 Depolar (P) -- 0.7373 0.7046 0.7103 Depolar (U) -- 0.8488 0.8267 0.8306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.06 0.09 0.01 0.00 -0.01 0.09 2 6 0.12 0.03 -0.10 0.00 -0.01 -0.07 0.03 0.03 0.08 3 6 0.01 -0.02 0.04 -0.09 0.00 -0.10 0.00 0.12 -0.11 4 6 -0.04 0.09 0.13 -0.03 -0.04 0.07 0.05 0.05 -0.03 5 6 0.02 0.02 -0.01 -0.11 -0.19 0.12 -0.06 -0.09 0.06 6 6 -0.07 0.01 -0.13 -0.04 -0.05 0.03 -0.01 0.06 -0.06 7 6 0.01 0.00 0.00 0.05 -0.07 -0.12 0.08 0.05 -0.09 8 6 0.03 -0.15 0.08 0.00 -0.03 -0.05 0.01 -0.01 0.08 9 8 -0.08 0.04 0.00 0.16 0.29 0.11 -0.09 -0.16 0.01 10 1 0.09 0.01 -0.28 0.02 -0.07 -0.10 0.03 0.06 0.12 11 1 0.27 0.11 -0.07 0.04 -0.04 -0.07 0.01 -0.08 0.07 12 1 -0.02 -0.14 0.02 -0.23 0.02 -0.12 -0.14 0.29 -0.11 13 1 -0.02 -0.04 0.07 -0.02 0.01 -0.23 0.06 0.08 -0.30 14 1 -0.09 0.03 0.34 0.01 -0.05 0.14 0.10 0.06 -0.06 15 1 -0.08 0.30 0.12 0.05 0.03 0.08 0.13 0.02 -0.02 16 1 0.09 0.01 0.01 -0.20 -0.39 0.00 -0.19 -0.35 -0.10 17 1 0.07 0.00 -0.04 -0.15 -0.25 0.36 -0.11 -0.16 0.38 18 1 -0.01 0.07 -0.31 -0.05 -0.03 0.04 0.01 0.11 -0.13 19 1 -0.25 -0.06 -0.16 -0.06 0.06 0.06 -0.11 0.11 -0.05 20 1 0.05 0.10 0.03 0.14 -0.17 -0.14 0.26 0.03 -0.09 21 1 0.03 0.02 0.02 0.03 0.00 -0.24 0.04 0.10 -0.24 22 1 0.06 -0.33 0.01 -0.04 -0.06 -0.06 -0.06 -0.09 0.05 23 1 0.06 -0.15 0.28 -0.07 -0.04 -0.03 0.03 -0.01 0.16 4 5 6 A A A Frequencies -- 245.8169 274.9610 281.9440 Red. masses -- 3.4669 2.2682 2.2985 Frc consts -- 0.1234 0.1010 0.1076 IR Inten -- 2.1633 0.3024 0.4967 Raman Activ -- 0.8353 0.5425 0.5764 Depolar (P) -- 0.6802 0.5157 0.3012 Depolar (U) -- 0.8096 0.6805 0.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 0.06 0.02 -0.03 -0.03 -0.07 0.02 2 6 0.06 0.01 0.08 0.08 0.12 0.04 0.03 -0.05 -0.03 3 6 0.01 0.12 -0.11 0.00 0.07 0.15 0.06 -0.04 -0.05 4 6 -0.01 0.19 0.02 -0.04 0.01 -0.13 0.04 0.02 0.01 5 6 -0.05 0.07 -0.01 -0.12 -0.01 -0.02 0.03 0.14 0.06 6 6 -0.14 -0.09 0.04 -0.06 -0.01 0.06 0.00 0.06 0.12 7 6 -0.12 -0.09 0.07 0.00 -0.03 -0.02 -0.04 0.02 -0.18 8 6 -0.02 -0.08 -0.09 0.03 -0.12 -0.01 -0.08 -0.10 -0.03 9 8 0.20 -0.10 0.00 0.03 0.00 -0.05 -0.03 0.01 0.06 10 1 0.06 0.05 0.19 0.09 0.04 -0.07 0.00 0.01 -0.05 11 1 -0.04 -0.11 0.06 0.13 0.25 0.05 0.07 -0.08 -0.02 12 1 -0.14 0.28 -0.12 0.22 0.00 0.17 0.03 -0.04 -0.05 13 1 0.03 0.03 -0.31 -0.11 0.02 0.33 0.06 -0.05 -0.06 14 1 -0.06 0.14 0.22 0.08 0.09 -0.41 -0.05 0.01 -0.02 15 1 0.03 0.40 0.03 -0.09 -0.33 -0.14 0.10 0.02 0.02 16 1 -0.08 0.19 0.04 -0.24 -0.04 -0.07 0.06 0.29 0.14 17 1 0.08 0.03 -0.10 -0.12 -0.04 0.08 0.07 0.17 -0.12 18 1 -0.13 -0.10 0.02 -0.11 -0.02 0.18 -0.05 -0.13 0.33 19 1 -0.12 -0.14 0.03 0.06 0.03 0.08 0.22 0.24 0.19 20 1 -0.27 -0.09 0.06 0.03 -0.08 -0.03 0.17 -0.16 -0.22 21 1 -0.04 -0.07 0.20 0.03 0.05 -0.05 -0.06 0.16 -0.40 22 1 0.02 0.02 -0.06 0.06 -0.26 -0.06 -0.19 -0.24 -0.07 23 1 -0.04 -0.08 -0.17 0.03 -0.13 0.16 0.02 -0.10 0.11 7 8 9 A A A Frequencies -- 341.5199 400.9544 427.3641 Red. masses -- 2.4221 2.0398 1.5896 Frc consts -- 0.1664 0.1932 0.1711 IR Inten -- 1.1183 0.6739 0.5378 Raman Activ -- 1.4238 1.2134 0.1761 Depolar (P) -- 0.2479 0.0645 0.0578 Depolar (U) -- 0.3974 0.1211 0.1093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.07 -0.01 -0.04 0.09 -0.02 -0.03 -0.03 2 6 -0.04 -0.04 -0.01 0.15 -0.01 -0.06 -0.05 -0.05 0.01 3 6 0.12 -0.04 0.00 0.09 -0.05 0.02 0.09 -0.04 0.00 4 6 0.13 -0.05 -0.02 0.01 0.04 -0.05 -0.01 0.13 -0.03 5 6 0.01 0.01 0.13 -0.05 -0.02 -0.01 -0.05 -0.05 -0.07 6 6 -0.08 0.09 -0.06 -0.05 -0.01 -0.01 0.06 0.01 0.02 7 6 -0.13 0.11 0.04 -0.05 -0.01 0.00 0.01 0.01 0.00 8 6 -0.03 -0.06 -0.04 -0.06 0.12 -0.03 0.01 -0.02 0.01 9 8 0.06 0.04 0.00 -0.02 -0.03 0.10 -0.03 0.04 0.00 10 1 -0.04 0.05 0.11 0.07 0.05 -0.34 -0.04 0.03 0.25 11 1 -0.15 -0.06 -0.02 0.42 0.03 -0.03 -0.26 -0.13 -0.02 12 1 0.18 -0.06 0.00 0.22 -0.15 0.03 0.32 -0.14 0.03 13 1 0.12 0.00 0.06 -0.01 -0.10 0.16 -0.03 -0.06 0.24 14 1 0.09 -0.01 -0.23 -0.01 0.03 -0.04 -0.08 0.04 0.28 15 1 0.23 -0.24 0.00 0.01 0.04 -0.05 -0.05 0.44 -0.04 16 1 -0.06 -0.17 0.02 -0.15 -0.10 -0.08 -0.20 -0.22 -0.20 17 1 -0.03 -0.03 0.33 -0.04 -0.06 0.12 -0.07 -0.12 0.21 18 1 0.02 0.07 -0.29 -0.04 0.01 -0.04 -0.02 -0.02 0.22 19 1 -0.32 0.08 -0.08 -0.08 -0.04 -0.02 0.26 0.04 0.04 20 1 -0.28 0.23 0.07 -0.06 -0.03 -0.01 -0.03 0.05 0.01 21 1 -0.08 0.05 0.23 -0.06 -0.01 -0.02 0.01 -0.02 0.05 22 1 0.00 -0.17 -0.08 -0.16 0.44 0.09 0.02 -0.07 -0.01 23 1 0.07 -0.05 0.10 -0.05 0.13 -0.40 0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 450.7796 553.7803 635.8412 Red. masses -- 1.8766 2.9041 3.3492 Frc consts -- 0.2247 0.5247 0.7978 IR Inten -- 1.3479 8.5980 2.0164 Raman Activ -- 0.1312 1.2907 9.8204 Depolar (P) -- 0.6917 0.7485 0.1072 Depolar (U) -- 0.8177 0.8561 0.1937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.09 0.07 0.01 0.16 0.27 0.06 2 6 0.04 0.04 -0.02 -0.13 0.05 -0.15 0.13 -0.03 0.07 3 6 -0.07 0.03 0.01 0.02 -0.01 -0.02 0.08 -0.11 -0.05 4 6 -0.03 -0.03 0.03 0.02 0.02 -0.03 0.01 -0.09 0.01 5 6 0.03 -0.06 -0.06 0.00 0.00 0.00 -0.03 -0.05 -0.02 6 6 0.14 0.05 -0.03 -0.01 -0.03 0.02 -0.08 -0.03 0.00 7 6 -0.11 0.09 -0.01 0.02 -0.01 0.02 -0.12 0.04 -0.05 8 6 -0.07 -0.03 -0.02 -0.09 0.06 0.17 -0.07 0.09 0.06 9 8 0.07 -0.04 0.03 0.20 -0.11 -0.02 -0.03 -0.02 -0.11 10 1 0.00 0.01 -0.26 -0.20 0.14 -0.33 0.24 -0.17 0.33 11 1 0.26 0.10 0.01 0.09 0.04 -0.12 -0.05 -0.18 0.04 12 1 -0.19 0.07 0.00 0.22 -0.21 -0.01 0.11 -0.12 -0.05 13 1 -0.02 0.03 -0.11 -0.03 0.10 0.27 0.05 -0.12 -0.02 14 1 0.03 -0.03 0.08 -0.01 0.00 0.06 -0.07 -0.14 0.18 15 1 -0.10 0.00 0.01 0.04 0.11 -0.02 0.04 0.10 0.01 16 1 0.06 -0.22 -0.13 -0.05 0.03 0.00 0.04 0.07 0.06 17 1 -0.06 -0.05 0.09 0.02 -0.01 0.00 0.00 -0.02 -0.18 18 1 0.04 -0.10 0.26 0.01 0.02 -0.07 -0.11 -0.12 0.12 19 1 0.43 0.14 0.02 -0.10 -0.07 0.00 0.04 0.05 0.04 20 1 -0.33 0.26 0.03 0.28 -0.12 0.00 -0.18 0.06 -0.04 21 1 -0.09 -0.10 0.25 -0.10 0.02 -0.27 -0.12 -0.01 0.01 22 1 -0.10 -0.18 -0.07 0.04 -0.18 0.08 -0.08 -0.21 -0.05 23 1 0.03 -0.03 0.16 -0.20 0.04 0.42 -0.24 0.07 0.43 13 14 15 A A A Frequencies -- 718.9502 770.1370 815.6505 Red. masses -- 2.4026 1.9617 2.0339 Frc consts -- 0.7317 0.6855 0.7973 IR Inten -- 0.4185 1.3621 4.0996 Raman Activ -- 5.3308 2.9799 0.2114 Depolar (P) -- 0.1655 0.1398 0.4603 Depolar (U) -- 0.2839 0.2452 0.6304 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.04 0.04 0.06 0.12 -0.05 0.04 0.00 2 6 0.01 -0.08 -0.02 -0.09 0.05 -0.07 0.01 0.08 0.08 3 6 -0.10 -0.03 -0.01 -0.03 0.04 -0.06 0.08 -0.06 -0.03 4 6 -0.05 0.14 -0.04 0.02 -0.02 -0.01 -0.04 -0.10 -0.04 5 6 0.07 0.13 0.12 -0.02 -0.04 0.05 -0.06 0.05 0.01 6 6 0.13 0.00 -0.03 -0.03 0.00 0.00 0.10 0.08 0.04 7 6 0.00 -0.11 -0.01 0.06 0.00 -0.06 0.08 -0.07 0.03 8 6 -0.06 -0.02 -0.02 0.09 -0.04 -0.10 -0.07 -0.04 -0.08 9 8 -0.02 -0.02 -0.02 -0.03 -0.06 0.07 0.01 0.00 0.00 10 1 0.08 -0.22 0.05 -0.08 0.04 -0.04 -0.05 0.16 -0.09 11 1 -0.02 -0.16 -0.03 -0.05 -0.11 -0.08 0.15 0.16 0.10 12 1 0.01 -0.18 0.00 0.29 -0.22 -0.03 0.04 0.14 -0.01 13 1 -0.23 -0.11 0.15 -0.13 0.19 0.37 0.14 -0.06 -0.15 14 1 -0.08 0.20 -0.32 0.05 -0.04 0.07 -0.23 -0.21 0.27 15 1 0.01 -0.14 -0.02 0.15 0.07 0.02 -0.08 0.26 -0.05 16 1 -0.08 -0.15 -0.06 0.08 0.18 0.18 -0.14 0.07 0.00 17 1 0.03 0.05 0.46 0.03 0.01 -0.23 -0.22 0.14 0.03 18 1 0.22 -0.04 -0.21 -0.05 0.03 0.04 0.19 0.30 -0.27 19 1 -0.04 -0.05 -0.06 -0.03 0.16 0.04 -0.26 -0.03 -0.01 20 1 -0.14 -0.06 -0.01 -0.32 0.19 -0.02 -0.09 -0.11 0.01 21 1 -0.02 -0.24 0.10 0.22 -0.09 0.38 0.08 -0.15 0.12 22 1 -0.08 -0.06 -0.03 -0.05 -0.08 -0.11 -0.07 -0.14 -0.12 23 1 -0.22 -0.04 0.04 0.03 -0.05 -0.05 -0.18 -0.06 0.02 16 17 18 A A A Frequencies -- 844.8290 851.1711 880.3807 Red. masses -- 1.7903 1.8467 2.0401 Frc consts -- 0.7529 0.7883 0.9316 IR Inten -- 0.3280 6.0496 0.6959 Raman Activ -- 1.7740 0.2337 1.4033 Depolar (P) -- 0.6838 0.6395 0.7234 Depolar (U) -- 0.8122 0.7801 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.05 0.05 0.02 -0.07 -0.10 -0.06 2 6 0.03 0.07 -0.06 -0.08 -0.08 0.02 0.09 -0.01 0.00 3 6 0.08 -0.01 -0.03 0.08 -0.06 0.07 0.05 0.03 -0.01 4 6 -0.04 -0.03 0.10 0.05 0.06 0.04 -0.09 0.08 0.03 5 6 -0.07 0.05 0.00 -0.05 0.06 -0.02 -0.08 -0.08 0.06 6 6 -0.01 0.06 -0.10 -0.07 -0.04 -0.05 0.08 -0.06 0.00 7 6 0.04 -0.08 0.02 0.07 -0.06 -0.05 0.06 0.01 -0.04 8 6 -0.05 -0.08 0.07 0.06 0.07 -0.02 -0.05 0.11 0.02 9 8 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.02 0.01 10 1 0.04 0.21 0.27 -0.18 0.00 -0.31 0.06 0.20 0.20 11 1 -0.24 -0.08 -0.10 0.23 0.11 0.07 -0.09 -0.11 -0.03 12 1 -0.06 -0.15 -0.06 -0.24 0.20 0.04 0.02 -0.05 -0.02 13 1 0.12 0.03 -0.05 0.25 -0.07 -0.31 -0.08 -0.15 -0.02 14 1 -0.06 0.03 -0.17 -0.04 0.09 -0.15 0.04 0.16 -0.23 15 1 0.00 -0.27 0.10 0.01 -0.13 0.03 0.01 -0.22 0.05 16 1 0.09 -0.06 -0.01 -0.12 -0.01 -0.07 0.08 0.26 0.27 17 1 -0.10 0.06 0.02 0.08 -0.05 0.09 0.03 -0.02 -0.37 18 1 -0.15 0.01 0.25 -0.17 -0.04 0.19 0.09 0.10 -0.10 19 1 0.32 0.18 -0.04 0.17 0.07 0.00 -0.11 0.03 0.01 20 1 0.10 0.16 0.09 -0.20 0.11 -0.02 -0.17 0.11 -0.03 21 1 0.04 -0.13 0.08 0.17 -0.13 0.25 -0.02 -0.27 0.13 22 1 -0.03 0.26 0.18 0.09 -0.18 -0.11 -0.11 -0.19 -0.08 23 1 -0.24 -0.08 -0.31 -0.13 0.04 0.22 0.08 0.11 0.31 19 20 21 A A A Frequencies -- 927.0007 957.3137 1001.4829 Red. masses -- 1.6418 2.5630 1.8232 Frc consts -- 0.8312 1.3839 1.0774 IR Inten -- 1.7206 2.1220 1.3299 Raman Activ -- 1.5408 7.0905 2.0888 Depolar (P) -- 0.7490 0.6891 0.7498 Depolar (U) -- 0.8565 0.8159 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 -0.03 -0.03 -0.01 -0.11 0.05 0.00 2 6 0.00 -0.08 0.07 -0.02 0.14 0.08 0.03 0.01 0.12 3 6 -0.05 0.02 0.01 0.01 -0.09 -0.08 -0.02 -0.04 -0.09 4 6 0.05 0.01 -0.07 -0.11 -0.04 -0.08 -0.03 0.05 0.03 5 6 -0.02 -0.04 0.07 0.04 0.06 0.14 0.04 -0.05 0.00 6 6 -0.01 0.04 -0.05 0.00 -0.11 -0.08 -0.04 0.02 -0.03 7 6 0.04 -0.02 -0.02 -0.08 0.00 -0.07 0.04 0.03 0.10 8 6 -0.06 -0.04 0.08 0.14 0.04 0.07 -0.02 -0.02 -0.11 9 8 0.01 0.03 -0.06 0.01 0.00 0.01 0.00 0.01 -0.01 10 1 0.01 -0.26 -0.22 -0.09 0.27 -0.03 -0.07 0.14 -0.09 11 1 0.21 0.12 0.11 0.02 0.25 0.08 0.31 -0.17 0.14 12 1 0.19 0.21 0.06 0.14 0.04 -0.05 0.18 -0.16 -0.07 13 1 -0.14 -0.06 0.07 -0.07 -0.16 -0.02 -0.22 -0.19 0.12 14 1 0.03 -0.04 0.13 -0.38 -0.11 0.03 -0.02 0.09 -0.17 15 1 0.22 0.23 -0.03 0.02 0.13 -0.05 0.22 -0.14 0.08 16 1 0.05 0.17 0.19 0.01 -0.04 0.08 0.33 -0.16 0.04 17 1 0.04 0.00 -0.20 0.04 0.05 0.18 0.06 -0.04 -0.05 18 1 -0.05 -0.03 0.09 0.02 -0.44 0.04 -0.12 0.07 0.15 19 1 0.06 0.33 0.04 0.17 0.05 -0.03 0.19 -0.10 -0.04 20 1 0.07 0.29 0.08 0.00 0.15 -0.03 0.23 -0.08 0.07 21 1 0.01 -0.17 0.09 -0.10 -0.08 -0.04 0.07 0.24 -0.10 22 1 -0.03 0.20 0.17 0.25 0.09 0.08 0.25 -0.11 -0.16 23 1 -0.20 -0.04 -0.20 0.27 0.06 0.00 -0.13 -0.03 0.03 22 23 24 A A A Frequencies -- 1022.1485 1050.1076 1085.9966 Red. masses -- 2.0588 2.6116 1.7798 Frc consts -- 1.2673 1.6968 1.2367 IR Inten -- 0.9392 3.3441 23.7883 Raman Activ -- 7.3244 0.3193 1.3438 Depolar (P) -- 0.7500 0.6570 0.6894 Depolar (U) -- 0.8571 0.7930 0.8162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.05 0.12 0.06 0.10 -0.03 0.00 2 6 0.00 0.08 -0.02 -0.11 -0.05 -0.02 -0.06 0.07 0.02 3 6 -0.02 -0.13 0.03 0.13 -0.02 0.03 -0.04 -0.09 -0.04 4 6 -0.01 0.08 -0.07 -0.08 0.10 0.02 0.08 0.03 0.05 5 6 0.11 -0.07 0.00 -0.08 -0.11 0.02 -0.10 0.03 -0.01 6 6 -0.06 -0.04 0.08 0.14 0.00 0.01 0.04 -0.06 -0.03 7 6 0.09 0.10 -0.01 -0.13 0.07 0.01 0.03 0.06 0.04 8 6 -0.06 -0.07 0.00 0.05 -0.12 -0.02 -0.06 -0.01 -0.01 9 8 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 10 1 0.00 0.15 0.12 -0.17 0.02 -0.20 0.01 -0.17 -0.10 11 1 -0.18 0.18 -0.03 0.13 0.02 0.02 -0.12 0.44 0.03 12 1 -0.30 -0.10 -0.02 -0.05 0.14 0.01 0.04 0.02 -0.01 13 1 -0.01 -0.27 -0.23 0.21 -0.03 -0.16 -0.03 -0.05 0.00 14 1 0.01 0.08 -0.05 -0.05 0.15 -0.19 -0.08 0.04 -0.10 15 1 -0.21 0.01 -0.12 -0.08 -0.17 0.02 0.48 -0.03 0.13 16 1 -0.07 0.04 -0.01 0.05 0.18 0.20 -0.01 0.03 0.02 17 1 0.29 -0.18 0.00 -0.06 -0.02 -0.31 -0.03 0.00 -0.05 18 1 0.00 -0.05 -0.04 0.23 -0.03 -0.18 -0.02 0.10 0.04 19 1 -0.18 0.11 0.11 -0.11 0.00 -0.01 0.16 -0.36 -0.11 20 1 0.00 0.28 0.04 0.18 0.01 0.01 0.00 -0.08 -0.01 21 1 0.23 0.18 0.20 -0.20 0.11 -0.21 -0.02 0.03 -0.04 22 1 -0.25 0.09 0.06 0.21 0.18 0.08 -0.42 -0.03 0.00 23 1 -0.13 -0.06 -0.17 0.07 -0.11 -0.28 0.21 0.02 0.02 25 26 27 A A A Frequencies -- 1099.2417 1112.4687 1134.6430 Red. masses -- 2.1933 1.7726 2.0499 Frc consts -- 1.5615 1.2925 1.5549 IR Inten -- 2.0152 5.4913 4.6941 Raman Activ -- 2.6579 5.0360 7.2685 Depolar (P) -- 0.6793 0.6629 0.1117 Depolar (U) -- 0.8090 0.7973 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.09 -0.04 0.01 0.01 -0.01 -0.03 2 6 0.01 0.08 0.03 -0.04 -0.01 -0.05 -0.04 0.00 0.11 3 6 -0.09 -0.12 0.00 0.05 0.00 0.00 0.02 0.01 -0.10 4 6 0.13 0.06 0.00 -0.10 0.03 -0.04 -0.04 0.00 0.09 5 6 -0.03 -0.05 -0.06 0.09 -0.07 0.02 0.04 0.01 -0.10 6 6 0.02 0.13 0.01 -0.06 0.11 0.01 -0.02 0.02 0.11 7 6 -0.09 -0.11 -0.03 -0.02 -0.08 0.03 0.00 -0.01 -0.11 8 6 0.08 0.02 0.03 0.01 0.04 0.01 0.03 -0.03 0.12 9 8 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.03 -0.07 10 1 0.00 0.13 0.08 -0.04 -0.01 -0.05 -0.15 0.11 -0.20 11 1 -0.07 0.10 0.02 -0.18 0.38 -0.04 0.30 -0.13 0.14 12 1 -0.24 -0.27 -0.03 0.15 0.31 0.04 0.15 -0.16 -0.09 13 1 -0.15 -0.26 -0.07 0.00 -0.12 -0.08 -0.04 0.08 0.14 14 1 0.26 0.08 0.00 -0.12 0.03 -0.06 0.00 0.06 -0.13 15 1 0.20 0.02 0.01 0.02 0.00 -0.02 -0.04 -0.21 0.09 16 1 -0.06 0.11 0.00 0.51 -0.26 0.07 0.05 -0.15 -0.16 17 1 0.00 -0.04 -0.14 0.02 -0.01 -0.06 0.00 -0.03 0.09 18 1 0.01 0.24 -0.02 -0.11 0.18 0.09 0.05 0.13 -0.10 19 1 -0.13 0.30 0.05 0.04 0.07 0.00 -0.22 -0.07 0.06 20 1 -0.09 -0.18 -0.05 -0.15 -0.32 -0.05 -0.33 -0.07 -0.13 21 1 -0.22 -0.28 -0.10 0.00 -0.01 -0.01 0.09 -0.06 0.17 22 1 0.33 0.03 0.02 -0.19 -0.07 -0.01 -0.34 0.15 0.21 23 1 0.10 0.02 0.02 -0.07 0.03 0.12 0.17 -0.01 -0.14 28 29 30 A A A Frequencies -- 1199.8006 1225.3543 1233.1912 Red. masses -- 1.5262 1.2820 1.2801 Frc consts -- 1.2944 1.1341 1.1470 IR Inten -- 53.5021 5.7479 6.2218 Raman Activ -- 0.2145 1.3073 0.9831 Depolar (P) -- 0.7432 0.6893 0.6677 Depolar (U) -- 0.8527 0.8160 0.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 -0.01 0.06 -0.06 -0.01 0.08 -0.03 0.00 2 6 -0.05 0.04 0.06 0.00 -0.02 0.00 -0.02 -0.03 0.02 3 6 0.02 -0.02 -0.07 -0.01 0.01 -0.05 -0.01 0.01 0.02 4 6 -0.02 0.01 0.02 -0.01 -0.01 0.06 0.03 -0.01 -0.04 5 6 0.04 -0.02 0.00 0.00 0.01 -0.06 -0.02 0.00 0.06 6 6 -0.02 0.01 -0.02 0.02 -0.01 0.04 0.01 0.02 -0.06 7 6 0.02 -0.02 0.07 -0.03 0.01 -0.02 -0.01 0.00 0.04 8 6 -0.06 0.03 -0.05 0.02 0.03 -0.01 0.02 0.01 0.01 9 8 -0.02 0.01 0.00 -0.02 0.00 0.03 -0.01 0.02 -0.03 10 1 -0.04 -0.10 -0.14 -0.07 0.13 -0.02 -0.26 0.54 -0.07 11 1 0.10 0.01 0.07 -0.10 0.32 0.01 0.12 -0.14 0.03 12 1 -0.04 -0.22 -0.09 0.15 0.07 -0.01 -0.18 -0.23 -0.03 13 1 0.19 0.32 0.10 -0.13 -0.10 0.04 -0.08 -0.10 -0.02 14 1 -0.07 0.02 -0.06 0.10 0.03 -0.03 0.29 0.00 0.12 15 1 -0.35 -0.11 -0.06 0.11 -0.09 0.09 -0.20 0.08 -0.09 16 1 -0.24 0.13 -0.02 -0.13 0.02 -0.09 -0.04 0.10 0.10 17 1 0.24 -0.14 0.02 -0.09 0.03 0.02 -0.11 0.08 -0.05 18 1 -0.06 0.03 0.06 0.15 -0.24 -0.13 0.00 -0.12 0.03 19 1 -0.05 0.36 0.08 -0.14 0.10 0.06 0.16 -0.10 -0.08 20 1 0.21 0.12 0.12 0.11 0.22 0.05 -0.04 -0.19 -0.02 21 1 -0.22 -0.27 -0.15 0.07 0.15 0.03 0.07 0.18 -0.01 22 1 0.00 -0.09 -0.09 0.19 -0.04 -0.04 -0.34 -0.04 0.01 23 1 0.10 0.04 0.13 -0.67 -0.04 0.07 -0.16 -0.01 0.03 31 32 33 A A A Frequencies -- 1270.9316 1298.2678 1314.4438 Red. masses -- 1.2644 1.2588 1.1103 Frc consts -- 1.2033 1.2501 1.1302 IR Inten -- 0.5605 4.5556 2.0106 Raman Activ -- 6.2015 4.1386 5.7762 Depolar (P) -- 0.7209 0.7454 0.7483 Depolar (U) -- 0.8378 0.8541 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.03 -0.07 0.04 0.01 0.01 0.00 0.00 2 6 0.00 -0.07 -0.03 0.01 -0.01 0.00 -0.03 0.01 0.02 3 6 -0.01 0.03 0.01 0.03 0.02 -0.06 0.03 -0.01 -0.01 4 6 -0.02 -0.04 0.03 0.00 -0.01 0.06 0.00 0.03 -0.01 5 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.01 0.01 0.00 6 6 -0.02 -0.03 0.02 0.01 0.02 -0.06 -0.03 -0.01 0.03 7 6 0.02 0.01 0.01 0.00 -0.04 0.04 0.03 -0.02 -0.02 8 6 -0.04 -0.02 -0.03 0.01 0.00 0.00 -0.04 0.01 -0.01 9 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 10 1 -0.18 0.45 0.01 0.10 -0.25 0.01 0.05 -0.21 -0.04 11 1 -0.03 0.08 -0.03 -0.08 0.28 0.01 0.00 0.11 0.03 12 1 0.15 0.23 0.05 0.20 0.08 -0.02 -0.09 -0.20 -0.05 13 1 -0.27 -0.35 -0.04 -0.17 -0.23 -0.01 0.02 -0.05 -0.04 14 1 0.15 -0.02 0.06 0.21 0.04 0.03 0.40 0.08 0.06 15 1 0.09 -0.02 0.05 -0.28 -0.13 0.00 -0.17 0.03 -0.05 16 1 -0.06 -0.03 -0.08 -0.34 0.21 -0.01 0.35 -0.19 0.02 17 1 0.04 -0.01 0.10 -0.04 0.02 0.00 -0.48 0.29 -0.01 18 1 -0.07 0.14 0.04 0.05 -0.21 -0.02 0.05 -0.24 -0.04 19 1 -0.06 0.08 0.05 0.04 0.25 0.01 -0.06 -0.07 0.02 20 1 0.14 0.20 0.07 -0.05 -0.25 -0.02 0.11 0.23 0.06 21 1 -0.20 -0.32 -0.08 0.16 0.26 0.05 0.01 -0.10 0.04 22 1 0.02 0.01 -0.02 -0.21 -0.02 0.00 0.09 -0.01 -0.02 23 1 0.38 0.02 -0.02 0.25 0.02 0.00 0.20 0.03 0.03 34 35 36 A A A Frequencies -- 1319.7264 1372.4282 1380.6143 Red. masses -- 1.1367 1.2896 1.4063 Frc consts -- 1.1665 1.4311 1.5794 IR Inten -- 1.6383 3.6346 12.6429 Raman Activ -- 14.4911 14.8997 8.9460 Depolar (P) -- 0.7435 0.7039 0.7484 Depolar (U) -- 0.8529 0.8262 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.03 0.00 -0.08 0.04 0.00 2 6 0.00 -0.01 0.01 0.04 -0.11 0.02 0.03 -0.05 0.01 3 6 0.02 0.02 -0.05 -0.02 0.04 -0.01 0.01 0.06 0.00 4 6 0.01 -0.01 0.00 0.02 0.00 -0.01 0.03 0.00 -0.01 5 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 7 6 0.00 0.05 -0.04 0.01 -0.01 -0.01 -0.05 -0.02 0.02 8 6 0.01 -0.02 0.01 -0.08 -0.01 0.01 0.12 0.00 -0.02 9 8 0.00 -0.01 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 10 1 0.04 -0.12 -0.01 -0.09 0.27 0.10 0.03 -0.04 0.05 11 1 -0.06 0.27 0.02 -0.07 0.54 0.05 -0.04 0.29 0.03 12 1 0.07 -0.09 -0.05 -0.14 -0.35 -0.07 -0.13 -0.32 -0.06 13 1 -0.08 -0.09 0.00 0.12 0.29 0.07 -0.03 0.00 -0.01 14 1 0.23 0.01 0.08 -0.24 -0.03 -0.08 -0.25 -0.04 -0.07 15 1 -0.41 -0.05 -0.08 0.05 0.07 -0.01 -0.02 0.06 -0.02 16 1 -0.04 0.08 0.07 0.01 -0.01 0.01 0.09 -0.07 -0.01 17 1 0.14 -0.07 0.05 0.01 -0.01 -0.04 -0.10 0.06 0.00 18 1 -0.16 0.43 0.13 0.03 -0.05 -0.04 -0.09 0.22 0.09 19 1 0.14 -0.41 -0.10 0.02 0.03 0.00 -0.12 0.08 0.04 20 1 -0.13 0.00 -0.07 -0.12 -0.10 -0.05 0.30 0.23 0.11 21 1 -0.11 -0.15 -0.05 0.16 0.16 0.09 -0.14 -0.11 -0.06 22 1 0.24 0.05 0.03 0.32 0.09 0.03 -0.56 -0.15 -0.06 23 1 -0.22 -0.04 -0.06 0.24 0.02 0.03 -0.14 -0.02 -0.09 37 38 39 A A A Frequencies -- 1394.4855 1401.3644 1405.3157 Red. masses -- 1.3258 1.4553 1.4170 Frc consts -- 1.5190 1.6839 1.6488 IR Inten -- 11.5586 2.2922 8.4673 Raman Activ -- 2.4056 5.2289 4.8057 Depolar (P) -- 0.7498 0.7404 0.7141 Depolar (U) -- 0.8570 0.8508 0.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 0.00 0.01 -0.04 0.02 0.01 2 6 -0.03 0.03 -0.01 0.02 0.00 -0.01 0.04 -0.03 0.00 3 6 0.02 0.03 0.01 -0.07 -0.06 -0.03 -0.05 -0.08 -0.02 4 6 0.03 0.02 0.02 0.13 0.03 0.03 -0.06 0.02 0.00 5 6 0.10 -0.07 0.01 -0.07 0.02 0.00 0.05 -0.04 0.01 6 6 -0.01 0.00 -0.01 0.03 -0.02 0.01 -0.03 0.09 0.02 7 6 -0.03 -0.05 -0.03 -0.04 -0.05 -0.02 -0.02 -0.06 -0.02 8 6 -0.04 0.02 0.01 -0.01 0.01 0.00 0.03 0.01 -0.01 9 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 10 1 -0.01 -0.03 -0.06 -0.05 0.18 0.00 -0.01 0.16 0.09 11 1 0.02 -0.15 -0.02 -0.05 -0.07 -0.03 -0.01 0.10 0.01 12 1 -0.09 -0.01 0.00 0.28 0.35 0.06 0.13 0.23 0.04 13 1 -0.15 -0.20 0.00 -0.01 0.09 0.06 0.26 0.41 0.09 14 1 -0.39 -0.03 -0.11 -0.26 -0.03 -0.05 0.26 0.08 0.03 15 1 0.02 -0.02 0.02 -0.58 -0.09 -0.12 0.11 -0.05 0.03 16 1 -0.32 0.21 0.01 0.33 -0.13 0.07 -0.22 0.22 0.05 17 1 -0.45 0.26 -0.02 0.03 -0.03 -0.02 -0.04 0.00 0.03 18 1 -0.13 0.29 0.10 0.01 0.06 0.03 0.02 -0.08 0.00 19 1 0.06 -0.18 -0.05 -0.10 0.02 0.01 0.15 -0.43 -0.11 20 1 0.05 0.21 0.04 0.15 0.15 0.05 0.19 0.29 0.09 21 1 0.14 0.20 0.05 0.15 0.20 0.09 0.00 -0.04 0.01 22 1 0.13 0.03 0.00 -0.01 0.00 -0.01 -0.17 -0.09 -0.04 23 1 0.08 0.03 0.06 0.09 0.02 0.04 0.09 0.02 -0.04 40 41 42 A A A Frequencies -- 1409.0880 1416.1477 1502.0076 Red. masses -- 1.3956 1.3505 1.1139 Frc consts -- 1.6326 1.5957 1.4806 IR Inten -- 1.7941 7.5485 1.7668 Raman Activ -- 4.1270 4.0760 10.4109 Depolar (P) -- 0.7419 0.6812 0.7497 Depolar (U) -- 0.8518 0.8104 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 6 -0.03 0.02 0.01 -0.01 0.01 0.00 0.04 0.00 0.03 3 6 0.04 0.04 0.01 0.02 0.06 0.00 -0.01 0.01 0.01 4 6 -0.06 -0.04 -0.03 0.05 -0.01 0.01 0.00 0.01 -0.01 5 6 -0.05 0.04 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 6 6 0.04 0.02 0.01 -0.04 0.13 0.04 -0.02 0.00 0.01 7 6 -0.07 -0.10 -0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.01 8 6 -0.03 0.03 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.06 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.12 -0.04 0.01 -0.07 -0.04 -0.05 0.00 -0.38 11 1 0.02 -0.03 0.01 -0.01 -0.02 0.00 -0.39 -0.09 -0.03 12 1 -0.11 -0.18 -0.03 -0.06 -0.12 -0.02 0.09 -0.09 0.01 13 1 -0.06 -0.15 -0.07 -0.20 -0.27 -0.03 0.06 0.02 -0.10 14 1 0.22 -0.02 0.11 -0.38 -0.09 -0.01 -0.02 -0.01 0.07 15 1 0.16 0.03 0.02 -0.12 -0.07 -0.02 0.03 -0.07 0.01 16 1 0.08 -0.03 0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 17 1 0.45 -0.27 0.07 0.23 -0.15 -0.10 -0.02 0.01 0.01 18 1 0.02 0.22 -0.03 0.18 -0.51 -0.12 0.04 0.04 -0.14 19 1 0.02 -0.06 -0.02 0.12 -0.40 -0.09 0.16 0.01 0.02 20 1 0.24 0.29 0.10 0.04 0.10 0.03 0.07 0.00 0.00 21 1 0.28 0.39 0.15 -0.09 -0.23 -0.02 -0.01 -0.06 0.04 22 1 0.01 -0.01 -0.01 -0.03 -0.05 -0.03 -0.10 0.52 0.16 23 1 0.17 0.04 0.08 0.05 0.01 -0.04 -0.03 -0.05 0.52 43 44 45 A A A Frequencies -- 1510.5400 1511.4155 1513.9997 Red. masses -- 1.0874 1.0885 1.0937 Frc consts -- 1.4619 1.4650 1.4771 IR Inten -- 2.5988 0.5349 7.0822 Raman Activ -- 21.7344 15.8203 7.2996 Depolar (P) -- 0.7488 0.7498 0.7497 Depolar (U) -- 0.8563 0.8570 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.02 0.00 0.02 0.00 0.01 0.00 -0.04 0.00 -0.03 3 6 -0.03 0.02 0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 4 6 -0.01 0.00 0.00 -0.01 -0.05 0.04 0.01 -0.02 0.02 5 6 0.00 -0.02 -0.04 0.01 -0.01 0.00 -0.01 -0.01 -0.03 6 6 0.01 0.00 -0.01 0.04 0.03 -0.02 -0.03 -0.01 0.02 7 6 0.02 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.02 0.01 8 6 -0.01 0.01 0.03 0.00 -0.01 -0.02 0.01 -0.01 -0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.01 -0.26 0.00 -0.01 0.00 0.06 -0.02 0.38 11 1 -0.26 -0.08 -0.02 0.01 -0.02 0.00 0.40 0.08 0.03 12 1 0.33 -0.24 0.05 0.11 -0.04 0.02 0.09 -0.02 0.01 13 1 0.14 -0.02 -0.37 0.04 -0.03 -0.12 0.01 -0.04 -0.09 14 1 -0.04 -0.01 0.02 0.09 0.11 -0.48 -0.01 0.04 -0.20 15 1 0.03 -0.03 0.01 -0.05 0.49 0.01 -0.06 0.19 -0.01 16 1 0.17 0.30 0.18 -0.02 0.06 0.02 0.15 0.21 0.14 17 1 -0.07 -0.08 0.36 0.04 -0.04 0.04 -0.05 -0.07 0.26 18 1 -0.01 -0.03 0.04 -0.11 -0.17 0.38 0.10 0.07 -0.28 19 1 -0.05 0.02 0.00 -0.39 -0.14 -0.09 0.29 0.07 0.05 20 1 -0.19 0.09 0.02 0.10 -0.08 -0.03 -0.19 0.16 0.05 21 1 -0.03 0.09 -0.18 0.03 -0.06 0.12 -0.05 0.07 -0.22 22 1 0.05 -0.24 -0.07 0.00 0.15 0.05 -0.08 0.22 0.07 23 1 0.02 0.02 -0.26 0.00 -0.01 0.16 -0.02 -0.02 0.23 46 47 48 A A A Frequencies -- 1520.9493 1525.0765 1525.5964 Red. masses -- 1.0980 1.0851 1.0851 Frc consts -- 1.4965 1.4870 1.4879 IR Inten -- 9.0667 10.7621 8.5682 Raman Activ -- 5.9973 6.0430 5.8914 Depolar (P) -- 0.7392 0.6402 0.6624 Depolar (U) -- 0.8501 0.7806 0.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 -0.03 0.01 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 3 6 -0.05 0.02 0.03 0.00 -0.01 0.00 0.03 0.00 -0.01 4 6 0.00 0.02 0.00 0.00 -0.04 0.03 0.00 0.00 -0.01 5 6 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 -0.02 -0.05 6 6 -0.01 0.00 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.00 7 6 -0.03 0.03 -0.02 -0.01 0.00 0.00 -0.03 0.04 -0.02 8 6 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.22 -0.03 0.00 -0.21 0.00 -0.01 -0.02 11 1 0.24 0.02 0.02 -0.21 -0.07 -0.02 -0.03 0.01 0.00 12 1 0.42 -0.24 0.07 0.01 0.02 0.01 -0.23 0.11 -0.04 13 1 0.16 -0.03 -0.45 0.01 -0.01 0.00 -0.10 0.00 0.23 14 1 -0.03 -0.02 0.11 0.08 0.10 -0.41 -0.03 -0.02 0.01 15 1 0.02 -0.13 0.01 -0.08 0.42 0.00 0.01 -0.01 0.00 16 1 -0.09 -0.09 -0.06 -0.08 -0.13 -0.07 0.21 0.36 0.22 17 1 -0.02 0.06 -0.13 0.03 0.03 -0.17 -0.09 -0.10 0.45 18 1 0.01 0.05 -0.08 0.12 0.14 -0.37 0.01 0.00 -0.07 19 1 0.10 0.01 0.01 0.40 0.08 0.07 0.08 0.04 0.02 20 1 0.34 -0.22 -0.06 0.08 -0.03 -0.01 0.36 -0.27 -0.08 21 1 0.06 -0.16 0.36 0.01 -0.03 0.08 0.05 -0.19 0.39 22 1 0.02 -0.02 -0.01 0.03 -0.22 -0.07 0.03 -0.04 -0.02 23 1 -0.01 0.01 -0.01 0.01 0.02 -0.22 -0.01 0.01 -0.04 49 50 51 A A A Frequencies -- 1800.0729 3018.5209 3023.3068 Red. masses -- 10.3878 1.0646 1.0636 Frc consts -- 19.8313 5.7151 5.7281 IR Inten -- 114.7546 13.6168 27.0588 Raman Activ -- 5.2345 36.5878 45.4868 Depolar (P) -- 0.3109 0.2745 0.1313 Depolar (U) -- 0.4743 0.4307 0.2321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.30 0.66 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.04 -0.05 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 6 6 0.00 0.00 0.00 0.04 0.03 -0.05 0.01 0.01 0.00 7 6 0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.08 0.19 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.14 0.08 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.16 0.20 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.09 0.01 -0.01 0.00 0.04 0.01 0.00 -0.02 13 1 -0.01 -0.06 -0.08 0.01 -0.01 0.00 -0.12 0.09 -0.06 14 1 -0.02 -0.01 0.00 -0.01 0.07 0.02 0.10 -0.49 -0.14 15 1 0.00 0.01 0.00 0.06 -0.01 -0.24 -0.16 0.02 0.74 16 1 -0.01 -0.02 -0.01 0.01 0.02 -0.04 0.00 0.00 0.00 17 1 0.00 0.01 -0.03 0.06 0.10 0.03 0.13 0.22 0.06 18 1 0.00 -0.02 0.00 -0.42 -0.09 -0.21 -0.17 -0.04 -0.08 19 1 0.01 0.01 0.00 -0.04 -0.21 0.79 -0.01 -0.03 0.12 20 1 -0.10 -0.02 0.01 0.00 0.01 -0.04 0.00 -0.01 0.02 21 1 -0.05 -0.03 -0.09 0.11 -0.06 -0.05 0.05 -0.02 -0.02 22 1 0.26 -0.06 -0.07 0.00 0.01 -0.01 0.00 0.01 -0.02 23 1 -0.10 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3031.9878 3039.2641 3041.7755 Red. masses -- 1.0676 1.0649 1.0633 Frc consts -- 5.7825 5.7955 5.7966 IR Inten -- 5.5028 23.0224 5.7059 Raman Activ -- 97.4565 37.7044 91.5132 Depolar (P) -- 0.1399 0.2282 0.3754 Depolar (U) -- 0.2455 0.3715 0.5459 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 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 -0.03 -0.03 0.02 -0.01 -0.01 4 6 -0.01 0.01 0.03 -0.01 0.02 0.02 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.06 0.00 0.00 0.01 0.00 0.00 0.02 6 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.03 -0.02 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.12 0.04 -0.03 0.02 0.00 0.00 11 1 0.00 0.00 0.01 -0.01 0.00 0.06 0.00 0.00 -0.04 12 1 -0.01 -0.01 0.05 -0.07 -0.06 0.56 -0.03 -0.02 0.22 13 1 -0.03 0.02 -0.01 -0.49 0.36 -0.25 -0.17 0.13 -0.09 14 1 0.02 -0.11 -0.02 0.04 -0.21 -0.05 0.00 0.01 0.00 15 1 0.06 0.00 -0.29 0.04 0.00 -0.20 0.01 0.00 -0.05 16 1 -0.20 -0.29 0.58 0.02 0.03 -0.06 0.05 0.07 -0.14 17 1 0.28 0.48 0.12 -0.01 -0.03 -0.01 -0.08 -0.13 -0.03 18 1 -0.17 -0.04 -0.08 0.14 0.03 0.06 -0.14 -0.03 -0.06 19 1 0.02 0.06 -0.23 -0.01 -0.02 0.06 0.01 0.05 -0.18 20 1 0.00 -0.02 0.07 0.01 0.04 -0.16 -0.04 -0.12 0.46 21 1 0.05 -0.03 -0.03 -0.19 0.10 0.09 0.53 -0.29 -0.26 22 1 0.00 -0.01 0.02 0.00 0.02 -0.05 0.01 -0.06 0.15 23 1 0.00 0.03 0.00 0.01 -0.09 0.00 -0.03 0.29 0.00 55 56 57 A A A Frequencies -- 3049.4760 3056.4816 3060.5602 Red. masses -- 1.0613 1.0636 1.0916 Frc consts -- 5.8149 5.8544 6.0243 IR Inten -- 2.7206 30.2325 71.7251 Raman Activ -- 61.1693 131.3741 77.5683 Depolar (P) -- 0.4892 0.0659 0.3873 Depolar (U) -- 0.6570 0.1236 0.5583 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 6 -0.02 -0.01 -0.03 -0.03 -0.01 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.05 7 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.02 0.02 0.00 8 6 0.00 0.03 0.04 0.00 -0.03 -0.02 0.00 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.27 0.10 -0.06 0.44 0.17 -0.10 -0.05 -0.02 0.01 11 1 -0.06 -0.03 0.43 -0.09 -0.04 0.61 0.00 0.00 -0.02 12 1 0.01 0.01 -0.09 0.04 0.02 -0.24 0.01 0.01 -0.09 13 1 -0.04 0.03 -0.02 -0.06 0.04 -0.03 0.13 -0.10 0.07 14 1 -0.02 0.10 0.02 -0.01 0.02 0.01 0.08 -0.42 -0.10 15 1 0.00 0.00 0.01 0.00 0.00 0.02 0.04 0.00 -0.20 16 1 0.00 0.01 -0.01 -0.02 -0.03 0.07 -0.02 -0.02 0.04 17 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.04 0.07 0.02 18 1 -0.14 -0.03 -0.06 0.14 0.03 0.06 0.60 0.14 0.27 19 1 0.01 0.03 -0.09 -0.01 -0.03 0.10 -0.03 -0.08 0.28 20 1 -0.02 -0.07 0.26 0.01 0.04 -0.14 -0.01 -0.04 0.16 21 1 0.09 -0.05 -0.05 0.02 -0.01 -0.01 0.27 -0.14 -0.13 22 1 -0.02 0.20 -0.52 0.01 -0.10 0.26 -0.01 0.05 -0.14 23 1 0.05 -0.51 0.00 -0.04 0.41 0.01 0.01 -0.10 0.00 58 59 60 A A A Frequencies -- 3064.8608 3073.9519 3082.7111 Red. masses -- 1.0980 1.0963 1.1006 Frc consts -- 6.0770 6.1037 6.1624 IR Inten -- 22.5492 68.8210 31.1288 Raman Activ -- 88.6725 145.3111 75.0763 Depolar (P) -- 0.1446 0.2685 0.4466 Depolar (U) -- 0.2526 0.4233 0.6175 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 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.03 -0.07 4 6 0.01 -0.04 -0.04 0.01 -0.04 -0.02 0.00 0.00 -0.01 5 6 0.02 0.04 -0.04 -0.04 -0.06 0.01 0.01 0.01 -0.01 6 6 -0.02 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.03 0.02 0.05 0.02 -0.01 0.28 0.11 -0.06 11 1 0.02 0.01 -0.13 0.00 0.00 -0.01 -0.01 0.00 0.06 12 1 -0.01 -0.01 0.05 -0.03 -0.02 0.18 -0.10 -0.06 0.65 13 1 -0.20 0.15 -0.09 0.00 0.00 0.00 0.45 -0.33 0.21 14 1 -0.08 0.43 0.10 -0.09 0.48 0.11 0.01 -0.04 -0.01 15 1 -0.07 0.00 0.34 -0.04 -0.01 0.16 -0.03 0.00 0.15 16 1 -0.17 -0.24 0.51 0.09 0.13 -0.30 -0.03 -0.05 0.11 17 1 -0.12 -0.21 -0.07 0.33 0.57 0.17 -0.05 -0.09 -0.03 18 1 0.22 0.05 0.10 0.26 0.06 0.12 -0.03 -0.01 -0.01 19 1 -0.02 -0.06 0.24 -0.01 -0.01 0.04 0.00 0.00 -0.01 20 1 0.00 0.00 -0.02 -0.01 -0.02 0.08 0.01 0.05 -0.17 21 1 0.15 -0.08 -0.07 0.02 -0.01 -0.01 0.10 -0.05 -0.04 22 1 0.00 0.02 -0.06 0.00 0.01 -0.03 0.00 -0.01 0.02 23 1 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 61 62 63 A A A Frequencies -- 3084.8751 3097.7698 3108.8075 Red. masses -- 1.1025 1.1037 1.1052 Frc consts -- 6.1819 6.2405 6.2932 IR Inten -- 27.3034 19.8182 51.6797 Raman Activ -- 101.1382 34.4539 58.6119 Depolar (P) -- 0.5920 0.7415 0.6301 Depolar (U) -- 0.7437 0.8516 0.7731 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 6 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.06 -0.02 0.06 3 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.04 0.00 -0.07 0.01 0.00 -0.03 0.00 0.00 0.01 8 6 0.00 -0.04 0.01 -0.01 0.06 -0.05 0.00 -0.03 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.00 0.32 0.12 -0.07 0.60 0.23 -0.12 11 1 0.00 0.00 0.01 0.02 0.01 -0.18 0.07 0.04 -0.59 12 1 -0.02 -0.01 0.14 0.01 0.01 -0.07 0.03 0.02 -0.20 13 1 0.09 -0.07 0.04 -0.01 0.00 0.00 -0.05 0.03 -0.02 14 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 15 1 -0.01 0.00 0.04 0.00 0.00 0.01 0.01 0.00 -0.05 16 1 -0.03 -0.04 0.10 -0.01 -0.01 0.02 0.01 0.01 -0.02 17 1 -0.04 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 0.01 0.03 0.01 0.02 -0.02 0.00 -0.01 19 1 -0.01 -0.04 0.16 -0.01 -0.03 0.08 0.00 0.01 -0.03 20 1 -0.03 -0.18 0.64 -0.02 -0.10 0.34 0.00 0.03 -0.11 21 1 -0.43 0.24 0.20 -0.12 0.06 0.05 0.03 -0.02 -0.01 22 1 0.00 0.07 -0.19 0.03 -0.22 0.60 -0.01 0.11 -0.30 23 1 -0.04 0.38 0.01 0.05 -0.51 -0.02 -0.02 0.20 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 126.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 994.090221038.646201666.93133 X 0.83511 -0.54990 0.01408 Y 0.54945 0.83511 0.02642 Z -0.02629 -0.01432 0.99955 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08713 0.08339 0.05196 Rotational constants (GHZ): 1.81547 1.73759 1.08267 Zero-point vibrational energy 550554.8 (Joules/Mol) 131.58577 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.86 108.94 248.20 353.68 395.61 (Kelvin) 405.65 491.37 576.88 614.88 648.57 796.77 914.83 1034.41 1108.05 1173.54 1215.52 1224.64 1266.67 1333.75 1377.36 1440.91 1470.64 1510.87 1562.51 1581.56 1600.59 1632.50 1726.24 1763.01 1774.28 1828.58 1867.92 1891.19 1898.79 1974.62 1986.39 2006.35 2016.25 2021.93 2027.36 2037.52 2161.05 2173.33 2174.59 2178.31 2188.30 2194.24 2194.99 2589.90 4342.97 4349.86 4362.35 4372.82 4376.43 4387.51 4397.59 4403.46 4409.65 4422.73 4435.33 4438.44 4456.99 4472.88 Zero-point correction= 0.209695 (Hartree/Particle) Thermal correction to Energy= 0.218664 Thermal correction to Enthalpy= 0.219608 Thermal correction to Gibbs Free Energy= 0.175084 Sum of electronic and zero-point Energies= -388.296753 Sum of electronic and thermal Energies= -388.287785 Sum of electronic and thermal Enthalpies= -388.286840 Sum of electronic and thermal Free Energies= -388.331365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 137.214 34.182 93.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 28.933 Vibrational 135.436 28.220 24.366 Vibration 1 0.593 1.984 5.987 Vibration 2 0.599 1.965 3.999 Vibration 3 0.626 1.876 2.408 Vibration 4 0.660 1.770 1.760 Vibration 5 0.677 1.720 1.565 Vibration 6 0.681 1.707 1.522 Vibration 7 0.721 1.592 1.205 Vibration 8 0.767 1.468 0.959 Vibration 9 0.789 1.411 0.867 Vibration 10 0.810 1.359 0.793 Vibration 11 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.293181D-80 -80.532864 -185.433773 Total V=0 0.831881D+16 15.920061 36.657296 Vib (Bot) 0.112159D-93 -93.950167 -216.328254 Vib (Bot) 1 0.747376D+01 0.873539 2.011399 Vib (Bot) 2 0.272162D+01 0.434828 1.001228 Vib (Bot) 3 0.116724D+01 0.067161 0.154644 Vib (Bot) 4 0.795534D+00 -0.099341 -0.228741 Vib (Bot) 5 0.701078D+00 -0.154233 -0.355135 Vib (Bot) 6 0.681214D+00 -0.166717 -0.383879 Vib (Bot) 7 0.543179D+00 -0.265057 -0.610316 Vib (Bot) 8 0.444219D+00 -0.352402 -0.811436 Vib (Bot) 9 0.408543D+00 -0.388763 -0.895159 Vib (Bot) 10 0.380183D+00 -0.420007 -0.967102 Vib (Bot) 11 0.282355D+00 -0.549205 -1.264591 Vib (V=0) 0.318243D+03 2.502759 5.762814 Vib (V=0) 1 0.799047D+01 0.902572 2.078250 Vib (V=0) 2 0.326717D+01 0.514172 1.183924 Vib (V=0) 3 0.176982D+01 0.247930 0.570881 Vib (V=0) 4 0.143961D+01 0.158246 0.364375 Vib (V=0) 5 0.136111D+01 0.133893 0.308301 Vib (V=0) 6 0.134502D+01 0.128727 0.296406 Vib (V=0) 7 0.123827D+01 0.092816 0.213716 Vib (V=0) 8 0.116883D+01 0.067751 0.156002 Vib (V=0) 9 0.114568D+01 0.059065 0.136001 Vib (V=0) 10 0.112812D+01 0.052357 0.120556 Vib (V=0) 11 0.107422D+01 0.031092 0.071591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556610D+08 7.745551 17.834790 Rotational 0.469626D+06 5.671752 13.059692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152047 0.000173133 0.000004108 2 6 0.000124318 0.000011049 0.000001270 3 6 0.000148180 -0.000005613 -0.000000057 4 6 -0.000095870 0.000003733 0.000050910 5 6 0.000094408 -0.000052931 -0.000087340 6 6 -0.000008696 0.000083355 0.000049760 7 6 0.000053135 -0.000040402 0.000070293 8 6 -0.000082049 -0.000072678 0.000003624 9 8 0.000044651 -0.000083900 -0.000027054 10 1 -0.000032453 -0.000024137 -0.000056124 11 1 -0.000003177 0.000013334 0.000002136 12 1 0.000008540 -0.000007996 0.000011396 13 1 -0.000017070 0.000045743 0.000022083 14 1 0.000020915 0.000060156 0.000008054 15 1 -0.000054457 0.000000165 0.000024462 16 1 -0.000057307 0.000008236 -0.000020034 17 1 0.000014843 -0.000047384 0.000004481 18 1 -0.000004719 -0.000000123 -0.000014471 19 1 -0.000022946 0.000004915 -0.000002069 20 1 0.000006810 -0.000038340 -0.000018298 21 1 -0.000054417 0.000047100 0.000042782 22 1 0.000003832 0.000002341 -0.000003268 23 1 0.000065575 -0.000079754 -0.000066642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173133 RMS 0.000055079 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000152( 1) 0.000173( 24) 0.000004( 47) 2 C 0.000124( 2) 0.000011( 25) 0.000001( 48) 3 C 0.000148( 3) -0.000006( 26) 0.000000( 49) 4 C -0.000096( 4) 0.000004( 27) 0.000051( 50) 5 C 0.000094( 5) -0.000053( 28) -0.000087( 51) 6 C -0.000009( 6) 0.000083( 29) 0.000050( 52) 7 C 0.000053( 7) -0.000040( 30) 0.000070( 53) 8 C -0.000082( 8) -0.000073( 31) 0.000004( 54) 9 O 0.000045( 9) -0.000084( 32) -0.000027( 55) 10 H -0.000032( 10) -0.000024( 33) -0.000056( 56) 11 H -0.000003( 11) 0.000013( 34) 0.000002( 57) 12 H 0.000009( 12) -0.000008( 35) 0.000011( 58) 13 H -0.000017( 13) 0.000046( 36) 0.000022( 59) 14 H 0.000021( 14) 0.000060( 37) 0.000008( 60) 15 H -0.000054( 15) 0.000000( 38) 0.000024( 61) 16 H -0.000057( 16) 0.000008( 39) -0.000020( 62) 17 H 0.000015( 17) -0.000047( 40) 0.000004( 63) 18 H -0.000005( 18) 0.000000( 41) -0.000014( 64) 19 H -0.000023( 19) 0.000005( 42) -0.000002( 65) 20 H 0.000007( 20) -0.000038( 43) -0.000018( 66) 21 H -0.000054( 21) 0.000047( 44) 0.000043( 67) 22 H 0.000004( 22) 0.000002( 45) -0.000003( 68) 23 H 0.000066( 23) -0.000080( 46) -0.000067( 69) ------------------------------------------------------------------------ Internal Forces: Max 0.000173133 RMS 0.000055079 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 --- 0.00007 0.00097 0.00460 0.00478 0.00625 Eigenvalues --- 0.01002 0.01266 0.01287 0.01498 0.01729 Eigenvalues --- 0.04320 0.04384 0.04511 0.04706 0.04821 Eigenvalues --- 0.04975 0.05075 0.05244 0.05623 0.05687 Eigenvalues --- 0.05938 0.06340 0.06503 0.07274 0.07360 Eigenvalues --- 0.08760 0.09163 0.09283 0.09999 0.10451 Eigenvalues --- 0.11553 0.13492 0.15199 0.15995 0.16441 Eigenvalues --- 0.17078 0.18658 0.18990 0.21368 0.21843 Eigenvalues --- 0.27772 0.29647 0.32381 0.44602 0.45457 Eigenvalues --- 0.54907 0.56073 0.60746 0.65240 0.67291 Eigenvalues --- 0.72582 0.72816 0.73930 0.75096 0.76859 Eigenvalues --- 0.81901 0.82583 0.83689 0.84122 0.86676 Eigenvalues --- 0.88603 0.92212 1.63663 Quadratic step=3.021D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.809D-07. Angle between NR and scaled steps= 0.09 degrees. Angle between quadratic step and forces= 84.22 degrees. Linear search not attempted -- first point. TrRot= 0.000937 -0.000789 0.002095 1.290918 0.000665 -1.290545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.20038 -0.00015 0.00000 0.00091 0.00232 -2.19806 Y1 -1.47154 0.00017 0.00000 0.00325 0.00137 -1.47017 Z1 -0.42853 0.00000 0.00000 -0.00293 0.00051 -0.42802 X2 -2.13191 0.00012 0.00000 0.00753 0.00942 -2.12250 Y2 -1.39621 0.00001 0.00000 0.04714 0.04712 -1.34908 Z2 2.44385 0.00000 0.00000 -0.00271 0.00063 2.44449 X3 0.60888 0.00015 0.00000 0.00325 0.00539 0.61426 Y3 -1.50773 -0.00001 0.00000 -0.00241 -0.00077 -1.50850 Z3 3.44206 0.00000 0.00000 0.00151 0.00446 3.44651 X4 2.31521 -0.00010 0.00000 0.03727 0.03845 2.35367 Y4 0.76462 0.00000 0.00000 -0.02763 -0.02574 0.73889 Z4 2.81506 0.00005 0.00000 0.00924 0.01043 2.82549 X5 3.37552 0.00009 0.00000 -0.00175 -0.00116 3.37436 Y5 0.96806 -0.00005 0.00000 -0.00597 -0.00545 0.96261 Z5 0.08700 -0.00009 0.00000 -0.00297 -0.00211 0.08489 X6 2.03631 -0.00001 0.00000 -0.02852 -0.02895 2.00736 Y6 2.77481 0.00008 0.00000 0.01335 0.01219 2.78700 Z6 -1.78218 0.00005 0.00000 0.03254 0.03248 -1.74969 X7 -0.16155 0.00005 0.00000 -0.00189 -0.00221 -0.16376 Y7 1.72641 -0.00004 0.00000 0.00603 0.00303 1.72944 Z7 -3.36723 0.00007 0.00000 -0.00044 0.00058 -3.36665 X8 -2.55944 -0.00008 0.00000 -0.01993 -0.01971 -2.57914 Y8 0.99031 -0.00007 0.00000 -0.02551 -0.02849 0.96182 Z8 -1.88589 0.00000 0.00000 -0.04353 -0.04157 -1.92746 X9 -1.87439 0.00004 0.00000 0.01267 0.01462 -1.85977 Y9 -3.45321 -0.00008 0.00000 -0.01362 -0.01608 -3.46930 Z9 -1.55775 -0.00003 0.00000 0.02957 0.03422 -1.52353 X10 -3.15084 -0.00003 0.00000 -0.03175 -0.02912 -3.17996 Y10 -3.05944 -0.00002 0.00000 0.07973 0.07978 -2.97966 Z10 3.13921 -0.00006 0.00000 0.01895 0.02354 3.16275 X11 -3.07687 0.00000 0.00000 0.04353 0.04491 -3.03196 Y11 0.29896 0.00001 0.00000 0.07696 0.07705 0.37601 Z11 3.16972 0.00000 0.00000 -0.02569 -0.02328 3.14644 X12 1.48535 0.00001 0.00000 -0.02520 -0.02254 1.46281 Y12 -3.24913 -0.00001 0.00000 -0.01540 -0.01389 -3.26302 Z12 2.73293 0.00001 0.00000 -0.00158 0.00233 2.73526 X13 0.50826 -0.00002 0.00000 -0.00158 0.00100 0.50926 Y13 -1.69799 0.00005 0.00000 -0.00388 -0.00096 -1.69895 Z13 5.50498 0.00002 0.00000 0.00124 0.00433 5.50931 X14 3.93599 0.00002 0.00000 0.05453 0.05601 3.99200 Y14 0.64640 0.00006 0.00000 -0.07563 -0.07231 0.57408 Z14 4.10358 0.00001 0.00000 -0.01647 -0.01547 4.08811 X15 1.34010 -0.00005 0.00000 0.07650 0.07712 1.41722 Y15 2.53017 0.00000 0.00000 -0.01695 -0.01506 2.51511 Z15 3.31849 0.00002 0.00000 0.04846 0.04869 3.36718 X16 3.52157 -0.00006 0.00000 -0.01823 -0.01709 3.50448 Y16 -0.92543 0.00001 0.00000 0.00131 0.00133 -0.92410 Z16 -0.75362 -0.00002 0.00000 -0.02200 -0.01996 -0.77358 X17 5.32730 0.00001 0.00000 0.00217 0.00254 5.32983 Y17 1.64629 -0.00005 0.00000 -0.01229 -0.01094 1.63535 Z17 0.25487 0.00000 0.00000 -0.02399 -0.02392 0.23095 X18 3.46442 0.00000 0.00000 -0.03693 -0.03786 3.42656 Y18 3.44957 0.00000 0.00000 0.06735 0.06587 3.51544 Z18 -3.12819 -0.00001 0.00000 0.05092 0.05014 -3.07805 X19 1.39879 -0.00002 0.00000 -0.06251 -0.06336 1.33543 Y19 4.46594 0.00000 0.00000 -0.01936 -0.02009 4.44585 Z19 -0.75375 0.00000 0.00000 0.06515 0.06415 -0.68959 X20 0.46695 0.00001 0.00000 0.02760 0.02769 0.49464 Y20 0.06366 -0.00004 0.00000 0.02005 0.01661 0.08027 Z20 -4.43535 -0.00002 0.00000 -0.00540 -0.00345 -4.43880 X21 -0.68493 -0.00005 0.00000 0.00134 0.00022 -0.68471 Y21 3.16425 0.00005 0.00000 0.01200 0.00791 3.17217 Z21 -4.76745 0.00004 0.00000 0.00427 0.00446 -4.76299 X22 -3.13798 0.00000 0.00000 -0.07850 -0.07863 -3.21661 Y22 2.53467 0.00000 0.00000 -0.01993 -0.02237 2.51230 Z22 -0.63216 0.00000 0.00000 -0.07740 -0.07632 -0.70848 X23 -4.09883 0.00007 0.00000 0.02085 0.02096 -4.07787 Y23 0.66531 -0.00008 0.00000 -0.07566 -0.08009 0.58523 Z23 -3.23619 -0.00007 0.00000 -0.07735 -0.07488 -3.31107 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.080085 0.001800 NO RMS Displacement 0.036062 0.001200 NO Predicted change in Energy=-7.529726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H14O1|PCUSER|18-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclooctanone||0,1|C,-1.16438984 81,-0.7787030943,-0.226767287|C,-1.1281589263,-0.7388408788,1.29323220 22|C,0.3222031898,-0.7978557952,1.8214571473|C,1.2251578576,0.40462112 35,1.4896668193|C,1.7862476117,0.5122738473,0.0460392718|C,1.077566982 ,1.4683674566,-0.9430868629|C,-0.0854891383,0.9135761253,-1.7818632129 |C,-1.3543949121,0.5240499965,-0.9979684952|O,-0.9918842905,-1.8273615 845,-0.824324489|H,-1.6673530334,-1.6189843424,1.6611971852|H,-1.62820 73253,0.1582040481,1.6773434874|H,0.7860147363,-1.7193651207,1.4462057 349|H,0.2689598805,-0.8985375174,2.9131100175|H,2.0828354365,0.3420590 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File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 10:42:21 2010.