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= 5444. 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; -------------- Cycloheptanone -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.01869 -0.75012 -0.72381 C -1.01595 -0.72789 0.82536 C 0.37943 -0.72822 1.4933 C 1.03165 0.66994 1.58793 C 1.56061 1.23882 0.25392 C 0.50403 1.37877 -0.86556 C 0.07259 0.03336 -1.49559 O -1.87147 -1.37816 -1.32978 H -1.57754 -1.60023 1.15296 H -1.57242 0.14803 1.1573 H 1.04387 -1.41524 0.97281 H 0.26125 -1.10939 2.50569 H 1.86739 0.61252 2.28293 H 0.31125 1.36525 2.01489 H 2.37374 0.61181 -0.10716 H 1.98258 2.22233 0.45253 H 0.93534 1.99047 -1.65548 H -0.36678 1.91386 -0.49169 H -0.3148 0.20709 -2.49731 H 0.94595 -0.60921 -1.60254 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 -1.018692 -0.750116 -0.723806 2 6 0 -1.015945 -0.727889 0.825356 3 6 0 0.379428 -0.728219 1.493300 4 6 0 1.031648 0.669941 1.587930 5 6 0 1.560605 1.238825 0.253919 6 6 0 0.504026 1.378768 -0.865556 7 6 0 0.072587 0.033359 -1.495595 8 8 0 -1.871471 -1.378162 -1.329780 9 1 0 -1.577541 -1.600230 1.152960 10 1 0 -1.572421 0.148034 1.157300 11 1 0 1.043867 -1.415237 0.972809 12 1 0 0.261246 -1.109393 2.505688 13 1 0 1.867388 0.612516 2.282930 14 1 0 0.311250 1.365249 2.014895 15 1 0 2.373743 0.611806 -0.107160 16 1 0 1.982581 2.222326 0.452534 17 1 0 0.935339 1.990471 -1.655478 18 1 0 -0.366778 1.913858 -0.491690 19 1 0 -0.314800 0.207086 -2.497312 20 1 0 0.945952 -0.609211 -1.602535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549324 0.000000 3 C 2.621217 1.547002 0.000000 4 C 3.400673 2.593855 1.545703 0.000000 5 C 3.400677 3.291370 2.607778 1.543701 0.000000 6 C 2.621242 3.099597 3.165300 2.607760 1.545693 7 C 1.549316 2.674175 3.099620 3.291377 2.593867 8 O 1.220196 2.408193 3.668617 4.597375 4.597376 9 H 2.134773 1.087977 2.169323 3.485792 4.326254 10 H 2.156814 1.089537 2.165740 2.690539 3.438281 11 H 2.752278 2.176469 1.088294 2.174050 2.797832 12 H 3.492414 2.144826 1.088205 2.145187 3.503274 13 H 4.384824 3.497830 2.152931 1.088478 2.145521 14 H 3.707290 2.749123 2.158546 1.088450 2.162847 15 H 3.707249 3.762228 2.886942 2.162853 1.088451 16 H 4.384840 4.223024 3.515539 2.145530 1.088479 17 H 3.492430 4.165517 4.197037 3.503252 2.145164 18 H 2.752385 3.022393 3.387858 2.797811 2.174030 19 H 2.134718 3.522202 4.157130 4.326241 3.485814 20 H 2.156813 3.123745 3.149493 3.438407 2.690624 6 7 8 9 10 6 C 0.000000 7 C 1.547002 0.000000 8 O 3.668672 2.408163 0.000000 9 H 4.157134 3.522269 2.509922 0.000000 10 H 3.149331 3.123628 2.933304 1.748277 0.000000 11 H 3.387843 3.022388 3.715170 2.634096 3.053329 12 H 4.197044 4.165542 4.396765 2.334938 2.600309 13 H 3.515517 4.223030 5.567184 4.247425 3.648982 14 H 2.886926 3.762237 4.845351 3.620019 2.401104 15 H 2.158527 2.749122 4.845267 4.700389 4.169671 16 H 2.152923 3.497836 5.567214 5.270390 4.175814 17 H 1.088205 2.144806 4.396811 5.205289 4.194658 18 H 1.088299 2.176497 3.715359 4.064436 2.700163 19 H 2.169319 1.087974 2.509854 4.264433 3.865396 20 H 2.165756 1.089541 2.933181 3.865603 3.812127 11 12 13 14 15 11 H 0.000000 12 H 1.748072 0.000000 13 H 2.550762 2.365224 0.000000 14 H 3.058394 2.523338 1.749290 0.000000 15 H 2.654017 3.775201 2.443138 3.053632 0.000000 16 H 3.792590 4.275371 2.440309 2.443133 1.749297 17 H 4.303315 5.232482 4.275340 3.775186 2.523295 18 H 3.900968 4.303341 3.792559 2.653990 3.058375 19 H 4.064437 5.205282 5.270392 4.700350 3.620068 20 H 2.700308 4.194819 4.175943 4.169789 2.401170 16 17 18 19 20 16 H 0.000000 17 H 2.365204 0.000000 18 H 2.550725 1.748079 0.000000 19 H 4.247440 2.334950 2.634063 0.000000 20 H 3.649043 2.600243 3.053377 1.748274 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457498 -0.000002 0.000011 2 6 0 0.674811 1.282415 0.378445 3 6 0 -0.631989 1.528029 -0.412227 4 6 0 -1.854422 0.759240 0.138970 5 6 0 -1.854428 -0.759221 -0.139032 6 6 0 -0.632040 -1.528012 0.412235 7 6 0 0.674824 -1.282440 -0.378346 8 8 0 2.677695 0.000002 -0.000062 9 1 0 1.353600 2.119731 0.230651 10 1 0 0.448094 1.244741 1.443467 11 1 0 -0.484318 1.289192 -1.463670 12 1 0 -0.855973 2.591577 -0.358491 13 1 0 -2.754132 1.181469 -0.304909 14 1 0 -1.920803 0.928317 1.212158 15 1 0 -1.920732 -0.928305 -1.212223 16 1 0 -2.754167 -1.181446 0.304796 17 1 0 -0.856036 -2.591554 0.358458 18 1 0 -0.484469 -1.289189 1.463701 19 1 0 1.353630 -2.119708 -0.230384 20 1 0 0.448222 -1.244899 -1.443400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1010272 1.7343905 1.2197242 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.754272402431 -0.000003845252 0.000020995485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.754272402431 -0.000003845252 0.000020995485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.754272402431 -0.000003845252 0.000020995485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.754272402431 -0.000003845252 0.000020995485 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.275208861540 2.423413711648 0.715157895128 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 1.275208861540 2.423413711648 0.715157895128 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 1.275208861540 2.423413711648 0.715157895128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.275208861540 2.423413711648 0.715157895128 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.194286145025 2.887556674531 -0.778995450403 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 -1.194286145025 2.887556674531 -0.778995450403 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 -1.194286145025 2.887556674531 -0.778995450403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.194286145025 2.887556674531 -0.778995450403 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.504350394717 1.434756172443 0.262616098250 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 -3.504350394717 1.434756172443 0.262616098250 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 -3.504350394717 1.434756172443 0.262616098250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.504350394717 1.434756172443 0.262616098250 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.504361130161 -1.434720459987 -0.262732925647 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 -3.504361130161 -1.434720459987 -0.262732925647 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 -3.504361130161 -1.434720459987 -0.262732925647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.504361130161 -1.434720459987 -0.262732925647 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.194381791104 -2.887523646519 0.779010381448 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 -1.194381791104 -2.887523646519 0.779010381448 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 -1.194381791104 -2.887523646519 0.779010381448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.194381791104 -2.887523646519 0.779010381448 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 1.275232278554 -2.423460028214 -0.714969773382 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 1.275232278554 -2.423460028214 -0.714969773382 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 1.275232278554 -2.423460028214 -0.714969773382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 1.275232278554 -2.423460028214 -0.714969773382 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 5.060109561084 0.000003469655 -0.000116421285 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 O8 Shell 30 SP 3 bf 107 - 110 5.060109561084 0.000003469655 -0.000116421285 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 O8 Shell 31 SP 1 bf 111 - 114 5.060109561084 0.000003469655 -0.000116421285 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 5.060109561084 0.000003469655 -0.000116421285 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 2.557932589404 4.005710500458 0.435866526579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 2.557932589404 4.005710500458 0.435866526579 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 0.846774055312 2.352219025394 2.727757026001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 0.846774055312 2.352219025394 2.727757026001 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -0.915228980299 2.436220151017 -2.765936263615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -0.915228980299 2.436220151017 -2.765936263615 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -1.617553687031 4.897371389932 -0.677448943187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -1.617553687031 4.897371389932 -0.677448943187 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -5.204555247855 2.232653304797 -0.576194690402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -5.204555247855 2.232653304797 -0.576194690402 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -3.629791925442 1.754265486854 2.290645875933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -3.629791925442 1.754265486854 2.290645875933 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -3.629656952557 -1.754242922383 -2.290770144911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -3.629656952557 -1.754242922383 -2.290770144911 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.204621201333 -2.232608883252 0.575980552130 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.204621201333 -2.232608883252 0.575980552130 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -1.617672669699 -4.897328257523 0.677387800398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -1.617672669699 -4.897328257523 0.677387800398 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.915513116028 -2.436213486920 2.765993708105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.915513116028 -2.436213486920 2.765993708105 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 2.557989113621 -4.005666987938 -0.435362038527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 2.557989113621 -4.005666987938 -0.435362038527 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 55 S 3 bf 143 - 143 0.847017044127 -2.352518549584 -2.727631363497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 56 S 1 bf 144 - 144 0.847017044127 -2.352518549584 -2.727631363497 0.1612777588D+00 0.1000000000D+01 There are 144 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 385.1250592841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -349.197273663 A.U. after 13 cycles Convg = 0.9617D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 144 NOA= 31 NOB= 31 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 27 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 331 with in-core refinement. Isotropic polarizability for W= 0.000000 71.58 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13116 -10.27130 -10.19002 -10.19002 -10.18926 Alpha occ. eigenvalues -- -10.18925 -10.18547 -10.18527 -1.02817 -0.82206 Alpha occ. eigenvalues -- -0.76953 -0.74296 -0.66316 -0.62547 -0.57390 Alpha occ. eigenvalues -- -0.52371 -0.47535 -0.47359 -0.44686 -0.43754 Alpha occ. eigenvalues -- -0.41413 -0.41378 -0.39506 -0.38710 -0.36231 Alpha occ. eigenvalues -- -0.35605 -0.33576 -0.32988 -0.32075 -0.31630 Alpha occ. eigenvalues -- -0.23420 Alpha virt. eigenvalues -- -0.00982 0.07589 0.10064 0.11855 0.12910 Alpha virt. eigenvalues -- 0.13360 0.15183 0.16696 0.17336 0.17835 Alpha virt. eigenvalues -- 0.18301 0.18307 0.19923 0.21933 0.22143 Alpha virt. eigenvalues -- 0.23140 0.24454 0.26937 0.29761 0.33875 Alpha virt. eigenvalues -- 0.34428 0.49478 0.51181 0.52544 0.52797 Alpha virt. eigenvalues -- 0.55819 0.56947 0.59643 0.60476 0.62171 Alpha virt. eigenvalues -- 0.64986 0.68486 0.68562 0.70697 0.71105 Alpha virt. eigenvalues -- 0.73872 0.74246 0.79045 0.79703 0.82734 Alpha virt. eigenvalues -- 0.84494 0.85759 0.87482 0.87549 0.88315 Alpha virt. eigenvalues -- 0.89652 0.93537 0.93804 0.94091 0.94702 Alpha virt. eigenvalues -- 0.97415 0.97543 0.99817 1.00458 1.04055 Alpha virt. eigenvalues -- 1.08419 1.11250 1.12474 1.18709 1.33756 Alpha virt. eigenvalues -- 1.37457 1.42077 1.44454 1.51011 1.53832 Alpha virt. eigenvalues -- 1.57254 1.61291 1.65406 1.68049 1.72164 Alpha virt. eigenvalues -- 1.76911 1.81557 1.81778 1.84293 1.86061 Alpha virt. eigenvalues -- 1.87873 1.89812 1.91707 1.92744 1.98435 Alpha virt. eigenvalues -- 1.98510 2.00317 2.03962 2.06574 2.07628 Alpha virt. eigenvalues -- 2.22674 2.25220 2.27115 2.32334 2.33634 Alpha virt. eigenvalues -- 2.34446 2.37262 2.37599 2.40925 2.44748 Alpha virt. eigenvalues -- 2.48312 2.56870 2.60483 2.60991 2.64069 Alpha virt. eigenvalues -- 2.66237 2.72956 2.74745 2.97844 2.99407 Alpha virt. eigenvalues -- 3.97371 4.06018 4.19842 4.24785 4.44401 Alpha virt. eigenvalues -- 4.54574 4.54962 4.61007 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13116 -10.27130 -10.19002 -10.19002 -10.18926 1 1 C 1S -0.00003 0.99300 -0.00008 -0.00021 -0.00001 2 2S 0.00037 0.04876 -0.00010 -0.00025 0.00000 3 2PX 0.00002 0.00079 0.00003 0.00009 0.00000 4 2PY 0.00000 0.00000 -0.00013 0.00005 -0.00020 5 2PZ 0.00000 0.00000 -0.00003 0.00001 -0.00004 6 3S -0.00309 -0.00970 -0.00011 -0.00029 0.00002 7 3PX -0.00451 0.00611 -0.00041 -0.00106 -0.00001 8 3PY 0.00000 0.00000 0.00159 -0.00061 0.00506 9 3PZ 0.00000 0.00000 0.00065 -0.00025 0.00115 10 4XX -0.00098 -0.00800 -0.00010 -0.00026 0.00000 11 4YY -0.00007 -0.00923 -0.00006 -0.00017 0.00000 12 4ZZ -0.00007 -0.00932 -0.00006 -0.00015 0.00000 13 4XY 0.00000 0.00000 -0.00003 0.00001 0.00020 14 4XZ 0.00000 0.00000 0.00005 -0.00002 0.00004 15 4YZ 0.00002 0.00002 0.00001 0.00001 0.00000 16 2 C 1S 0.00001 0.00106 0.11696 0.04654 0.69837 17 2S 0.00011 -0.00006 0.00580 0.00201 0.03571 18 2PX -0.00005 -0.00001 -0.00001 0.00006 -0.00011 19 2PY 0.00001 0.00014 -0.00010 0.00011 -0.00014 20 2PZ 0.00003 0.00008 0.00007 -0.00001 -0.00001 21 3S -0.00068 0.00330 0.00138 0.00255 -0.01582 22 3PX 0.00059 0.00002 -0.00211 -0.00094 -0.00035 23 3PY 0.00065 -0.00212 0.00111 -0.00043 0.00120 24 3PZ -0.00010 -0.00040 -0.00095 -0.00031 0.00088 25 4XX 0.00002 -0.00038 -0.00130 -0.00061 -0.00631 26 4YY -0.00004 -0.00027 -0.00116 -0.00061 -0.00624 27 4ZZ 0.00001 -0.00011 -0.00119 -0.00060 -0.00615 28 4XY 0.00000 0.00021 0.00011 -0.00001 0.00010 29 4XZ -0.00001 0.00007 -0.00015 -0.00008 -0.00001 30 4YZ -0.00002 -0.00007 0.00004 0.00005 -0.00005 31 3 C 1S 0.00003 -0.00011 0.89870 0.40276 -0.09297 32 2S 0.00011 -0.00031 0.04546 0.02051 -0.00471 33 2PX 0.00005 -0.00018 0.00009 0.00002 0.00002 34 2PY -0.00007 0.00018 -0.00008 -0.00004 -0.00006 35 2PZ 0.00001 -0.00003 0.00006 -0.00004 -0.00003 36 3S -0.00025 0.00050 -0.01773 -0.00879 0.00379 37 3PX -0.00013 0.00061 0.00008 -0.00007 0.00174 38 3PY 0.00047 -0.00101 0.00069 0.00102 0.00026 39 3PZ 0.00017 0.00005 -0.00112 -0.00051 0.00033 40 4XX 0.00002 -0.00008 -0.00819 -0.00362 0.00069 41 4YY 0.00004 -0.00010 -0.00798 -0.00359 0.00081 42 4ZZ 0.00006 -0.00008 -0.00802 -0.00362 0.00073 43 4XY 0.00001 -0.00004 -0.00006 -0.00001 -0.00005 44 4XZ 0.00002 0.00002 -0.00005 -0.00002 -0.00011 45 4YZ -0.00001 0.00003 0.00008 0.00007 0.00004 46 4 C 1S -0.00001 0.00005 0.01883 0.00791 -0.00361 47 2S -0.00007 0.00013 0.00074 0.00002 -0.00062 48 2PX -0.00002 0.00008 -0.00003 -0.00010 -0.00010 49 2PY 0.00003 -0.00008 -0.00006 0.00015 -0.00002 50 2PZ -0.00002 0.00006 0.00003 -0.00003 -0.00007 51 3S 0.00023 -0.00032 0.00383 0.00287 0.00240 52 3PX 0.00026 -0.00070 0.00188 0.00127 0.00086 53 3PY -0.00011 0.00039 0.00150 0.00013 -0.00052 54 3PZ 0.00011 -0.00050 -0.00048 -0.00003 0.00013 55 4XX 0.00000 0.00001 -0.00039 -0.00024 -0.00004 56 4YY -0.00004 0.00009 -0.00038 -0.00026 -0.00008 57 4ZZ -0.00002 0.00005 -0.00029 -0.00027 -0.00009 58 4XY 0.00000 0.00000 -0.00010 -0.00005 -0.00001 59 4XZ -0.00001 0.00001 0.00008 0.00005 -0.00004 60 4YZ 0.00000 -0.00002 0.00007 0.00005 -0.00001 61 5 C 1S -0.00001 0.00005 -0.00877 0.01845 0.00359 62 2S -0.00007 0.00013 -0.00054 0.00051 0.00062 63 2PX -0.00002 0.00008 -0.00004 -0.00009 0.00010 64 2PY -0.00003 0.00008 -0.00015 -0.00007 -0.00002 65 2PZ 0.00002 -0.00006 0.00004 0.00000 -0.00007 66 3S 0.00023 -0.00032 -0.00094 0.00469 -0.00241 67 3PX 0.00026 -0.00070 -0.00055 0.00220 -0.00086 68 3PY 0.00011 -0.00039 0.00103 -0.00110 -0.00052 69 3PZ -0.00011 0.00050 -0.00033 0.00034 0.00013 70 4XX 0.00000 0.00001 0.00013 -0.00044 0.00004 71 4YY -0.00004 0.00009 0.00011 -0.00045 0.00008 72 4ZZ -0.00002 0.00005 0.00004 -0.00039 0.00009 73 4XY 0.00000 0.00000 -0.00004 0.00010 -0.00001 74 4XZ 0.00001 -0.00001 0.00003 -0.00009 -0.00004 75 4YZ 0.00000 -0.00002 -0.00002 0.00008 0.00001 76 6 C 1S 0.00003 -0.00011 -0.40148 0.89924 0.09255 77 2S 0.00011 -0.00031 -0.02022 0.04558 0.00469 78 2PX 0.00005 -0.00018 -0.00005 0.00008 -0.00002 79 2PY 0.00007 -0.00018 -0.00003 0.00009 -0.00006 80 2PZ -0.00001 0.00003 0.00007 -0.00001 -0.00003 81 3S -0.00025 0.00050 0.00736 -0.01837 -0.00375 82 3PX -0.00013 0.00061 -0.00010 0.00000 -0.00173 83 3PY -0.00047 0.00101 -0.00017 -0.00122 0.00026 84 3PZ -0.00017 -0.00005 -0.00050 0.00113 0.00032 85 4XX 0.00002 -0.00008 0.00369 -0.00816 -0.00069 86 4YY 0.00004 -0.00010 0.00356 -0.00800 -0.00081 87 4ZZ 0.00006 -0.00008 0.00357 -0.00804 -0.00073 88 4XY -0.00001 0.00004 -0.00004 0.00005 -0.00005 89 4XZ -0.00002 -0.00002 -0.00002 0.00004 -0.00011 90 4YZ -0.00001 0.00003 -0.00002 0.00010 -0.00004 91 7 C 1S 0.00001 0.00106 -0.05624 0.11283 -0.69377 92 2S 0.00011 -0.00006 -0.00299 0.00537 -0.03548 93 2PX -0.00005 -0.00001 0.00005 0.00004 0.00011 94 2PY -0.00001 -0.00014 -0.00015 -0.00002 -0.00014 95 2PZ -0.00003 -0.00008 0.00006 -0.00003 -0.00001 96 3S -0.00068 0.00330 0.00067 0.00282 0.01572 97 3PX 0.00059 0.00002 0.00095 -0.00211 0.00036 98 3PY -0.00065 0.00212 0.00111 -0.00042 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-0.00663 -0.01367 0.10592 0.14063 125 11 H 1S 0.00000 0.00000 0.00000 0.00042 0.21550 126 2S -0.00006 0.00065 0.00038 0.00455 0.11286 127 12 H 1S -0.00003 -0.00111 0.00000 -0.00016 -0.00048 128 2S -0.00099 -0.00434 -0.00018 -0.00086 -0.00712 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00018 0.00002 0.00013 -0.00021 131 14 H 1S 0.00000 0.00001 0.00000 0.00072 0.00000 132 2S 0.00000 0.00012 0.00057 0.00600 0.00042 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00006 0.00030 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 -0.00003 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 140 2S 0.00000 -0.00006 0.00006 0.00114 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00013 -0.00001 -0.00020 0.00000 143 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 144 2S 0.00000 -0.00020 0.00000 0.00004 0.00008 126 127 128 129 130 126 2S 0.15795 127 12 H 1S -0.00745 0.21623 128 2S -0.02093 0.11206 0.15076 129 13 H 1S -0.00029 -0.00002 -0.00089 0.21669 130 2S -0.00104 -0.00095 -0.00384 0.11497 0.15939 131 14 H 1S 0.00043 0.00000 -0.00029 -0.00049 -0.00729 132 2S 0.00491 -0.00031 -0.00128 -0.00749 -0.02087 133 15 H 1S 0.00039 0.00000 0.00000 -0.00001 -0.00062 134 2S 0.00386 0.00000 -0.00001 -0.00073 -0.00311 135 16 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00048 136 2S 0.00000 0.00000 -0.00018 -0.00048 -0.00186 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 0.00000 0.00000 -0.00018 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 140 2S 0.00015 0.00000 -0.00001 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00006 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 144 2S 0.00113 0.00000 0.00002 0.00000 -0.00003 131 132 133 134 135 131 14 H 1S 0.21627 132 2S 0.11475 0.16196 133 15 H 1S 0.00000 0.00043 0.21627 134 2S 0.00043 0.00495 0.11475 0.16196 135 16 H 1S -0.00001 -0.00073 -0.00049 -0.00749 0.21669 136 2S -0.00062 -0.00311 -0.00729 -0.02087 0.11497 137 17 H 1S 0.00000 0.00000 0.00000 -0.00031 -0.00002 138 2S 0.00000 -0.00001 -0.00029 -0.00128 -0.00089 139 18 H 1S 0.00000 0.00030 0.00000 0.00042 0.00000 140 2S 0.00039 0.00386 0.00043 0.00491 -0.00029 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00012 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00057 0.00000 144 2S 0.00000 0.00006 0.00072 0.00600 0.00000 136 137 138 139 140 136 2S 0.15939 137 17 H 1S -0.00095 0.21623 138 2S -0.00385 0.11206 0.15077 139 18 H 1S -0.00021 -0.00048 -0.00712 0.21550 140 2S -0.00104 -0.00745 -0.02093 0.11286 0.15795 141 19 H 1S 0.00000 -0.00003 -0.00099 0.00000 -0.00006 142 2S -0.00018 -0.00111 -0.00434 0.00000 0.00065 143 20 H 1S 0.00002 0.00000 -0.00018 0.00000 0.00038 144 2S 0.00013 -0.00016 -0.00086 0.00042 0.00455 141 142 143 144 141 19 H 1S 0.21375 142 2S 0.10251 0.13767 143 20 H 1S -0.00043 -0.00541 0.21346 144 2S -0.00663 -0.01367 0.10592 0.14062 Gross orbital populations: 1 1 1 C 1S 1.99225 2 2S 0.73523 3 2PX 0.73766 4 2PY 0.70805 5 2PZ 0.46994 6 3S 0.42144 7 3PX 0.04135 8 3PY 0.14532 9 3PZ 0.25719 10 4XX 0.01194 11 4YY -0.00523 12 4ZZ -0.02398 13 4XY 0.03743 14 4XZ 0.01744 15 4YZ 0.00348 16 2 C 1S 1.99220 17 2S 0.68129 18 2PX 0.71355 19 2PY 0.69649 20 2PZ 0.70712 21 3S 0.61507 22 3PX 0.28501 23 3PY 0.31595 24 3PZ 0.31980 25 4XX -0.00216 26 4YY 0.00051 27 4ZZ 0.00717 28 4XY 0.01244 29 4XZ 0.00515 30 4YZ 0.00214 31 3 C 1S 1.99214 32 2S 0.67897 33 2PX 0.68086 34 2PY 0.71675 35 2PZ 0.70651 36 3S 0.59740 37 3PX 0.25635 38 3PY 0.31701 39 3PZ 0.29880 40 4XX -0.00376 41 4YY 0.00708 42 4ZZ 0.00641 43 4XY 0.00652 44 4XZ 0.00700 45 4YZ 0.00232 46 4 C 1S 1.99215 47 2S 0.68116 48 2PX 0.70121 49 2PY 0.68951 50 2PZ 0.71179 51 3S 0.59025 52 3PX 0.29116 53 3PY 0.26349 54 3PZ 0.31409 55 4XX 0.00151 56 4YY -0.00298 57 4ZZ 0.00799 58 4XY 0.00900 59 4XZ 0.00527 60 4YZ 0.00496 61 5 C 1S 1.99215 62 2S 0.68116 63 2PX 0.70122 64 2PY 0.68951 65 2PZ 0.71179 66 3S 0.59025 67 3PX 0.29116 68 3PY 0.26349 69 3PZ 0.31409 70 4XX 0.00151 71 4YY -0.00298 72 4ZZ 0.00799 73 4XY 0.00900 74 4XZ 0.00527 75 4YZ 0.00496 76 6 C 1S 1.99214 77 2S 0.67897 78 2PX 0.68086 79 2PY 0.71675 80 2PZ 0.70651 81 3S 0.59740 82 3PX 0.25635 83 3PY 0.31701 84 3PZ 0.29881 85 4XX -0.00376 86 4YY 0.00708 87 4ZZ 0.00641 88 4XY 0.00652 89 4XZ 0.00700 90 4YZ 0.00232 91 7 C 1S 1.99220 92 2S 0.68129 93 2PX 0.71355 94 2PY 0.69649 95 2PZ 0.70712 96 3S 0.61507 97 3PX 0.28500 98 3PY 0.31595 99 3PZ 0.31982 100 4XX -0.00216 101 4YY 0.00051 102 4ZZ 0.00717 103 4XY 0.01244 104 4XZ 0.00515 105 4YZ 0.00214 106 8 O 1S 1.99251 107 2S 0.90964 108 2PX 0.92922 109 2PY 1.12244 110 2PZ 0.81035 111 3S 1.03983 112 3PX 0.43205 113 3PY 0.67401 114 3PZ 0.54310 115 4XX 0.00031 116 4YY -0.01504 117 4ZZ -0.00872 118 4XY 0.00724 119 4XZ 0.01044 120 4YZ 0.00004 121 9 H 1S 0.52851 122 2S 0.30496 123 10 H 1S 0.52700 124 2S 0.31104 125 11 H 1S 0.53340 126 2S 0.32671 127 12 H 1S 0.53377 128 2S 0.32188 129 13 H 1S 0.53487 130 2S 0.32952 131 14 H 1S 0.53477 132 2S 0.33241 133 15 H 1S 0.53477 134 2S 0.33241 135 16 H 1S 0.53486 136 2S 0.32952 137 17 H 1S 0.53377 138 2S 0.32188 139 18 H 1S 0.53339 140 2S 0.32671 141 19 H 1S 0.52851 142 2S 0.30495 143 20 H 1S 0.52700 144 2S 0.31104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.473791 0.329587 -0.023684 -0.001138 -0.001139 -0.023681 2 C 0.329587 5.302348 0.321812 -0.037928 -0.001225 0.010921 3 C -0.023684 0.321812 5.035672 0.375805 -0.043884 -0.008275 4 C -0.001138 -0.037928 0.375805 4.989572 0.387087 -0.043887 5 C -0.001139 -0.001225 -0.043884 0.387087 4.989570 0.375806 6 C -0.023681 0.010921 -0.008275 -0.043887 0.375806 5.035683 7 C 0.329574 -0.130144 0.010920 -0.001224 -0.037928 0.321800 8 O 0.563213 -0.074896 0.002002 -0.000022 -0.000022 0.002004 9 H -0.023340 0.349951 -0.030809 0.003977 -0.000034 -0.000153 10 H -0.023110 0.352040 -0.037736 -0.007502 -0.000561 0.000028 11 H -0.004902 -0.046132 0.376624 -0.040039 -0.005226 -0.001064 12 H 0.003100 -0.030080 0.370892 -0.032238 0.004622 0.000058 13 H -0.000038 0.004654 -0.034501 0.368477 -0.034213 0.005085 14 H -0.000212 -0.007969 -0.042812 0.374244 -0.039190 -0.005615 15 H -0.000212 -0.000092 -0.005614 -0.039189 0.374244 -0.042814 16 H -0.000038 -0.000133 0.005084 -0.034212 0.368478 -0.034502 17 H 0.003100 -0.000300 0.000058 0.004623 -0.032240 0.370889 18 H -0.004901 0.001375 -0.001064 -0.005227 -0.040041 0.376623 19 H -0.023343 0.006096 -0.000153 -0.000034 0.003977 -0.030809 20 H -0.023109 0.001862 0.000028 -0.000560 -0.007501 -0.037733 7 8 9 10 11 12 1 C 0.329574 0.563213 -0.023340 -0.023110 -0.004902 0.003100 2 C -0.130144 -0.074896 0.349951 0.352040 -0.046132 -0.030080 3 C 0.010920 0.002002 -0.030809 -0.037736 0.376624 0.370892 4 C -0.001224 -0.000022 0.003977 -0.007502 -0.040039 -0.032238 5 C -0.037928 -0.000022 -0.000034 -0.000561 -0.005226 0.004622 6 C 0.321800 0.002004 -0.000153 0.000028 -0.001064 0.000058 7 C 5.302374 -0.074903 0.006095 0.001862 0.001376 -0.000300 8 O -0.074903 8.021228 0.003796 0.000491 0.000213 -0.000083 9 H 0.006095 0.003796 0.556455 -0.026138 0.000590 -0.006471 10 H 0.001862 0.000491 -0.026138 0.565930 0.005349 -0.001204 11 H 0.001376 0.000213 0.000590 0.005349 0.599168 -0.035975 12 H -0.000300 -0.000083 -0.006471 -0.001204 -0.035975 0.591103 13 H -0.000133 0.000001 -0.000189 0.000150 -0.001551 -0.005710 14 H -0.000092 -0.000004 0.000139 0.007279 0.005755 -0.001888 15 H -0.007969 -0.000004 -0.000002 0.000066 0.004552 -0.000011 16 H 0.004654 0.000001 0.000003 -0.000035 0.000006 -0.000186 17 H -0.030080 -0.000083 0.000001 0.000023 -0.000005 0.000003 18 H -0.046127 0.000213 -0.000060 0.001269 0.000158 -0.000005 19 H 0.349952 0.003796 -0.000137 -0.000207 -0.000060 0.000001 20 H 0.352042 0.000490 -0.000207 0.000049 0.001268 0.000023 13 14 15 16 17 18 1 C -0.000038 -0.000212 -0.000212 -0.000038 0.003100 -0.004901 2 C 0.004654 -0.007969 -0.000092 -0.000133 -0.000300 0.001375 3 C -0.034501 -0.042812 -0.005614 0.005084 0.000058 -0.001064 4 C 0.368477 0.374244 -0.039189 -0.034212 0.004623 -0.005227 5 C -0.034213 -0.039190 0.374244 0.368478 -0.032240 -0.040041 6 C 0.005085 -0.005615 -0.042814 -0.034502 0.370889 0.376623 7 C -0.000133 -0.000092 -0.007969 0.004654 -0.030080 -0.046127 8 O 0.000001 -0.000004 -0.000004 0.000001 -0.000083 0.000213 9 H -0.000189 0.000139 -0.000002 0.000003 0.000001 -0.000060 10 H 0.000150 0.007279 0.000066 -0.000035 0.000023 0.001269 11 H -0.001551 0.005755 0.004552 0.000006 -0.000005 0.000158 12 H -0.005710 -0.001888 -0.000011 -0.000186 0.000003 -0.000005 13 H 0.606019 -0.036142 -0.004467 -0.002843 -0.000186 0.000006 14 H -0.036142 0.607726 0.005819 -0.004467 -0.000011 0.004552 15 H -0.004467 0.005819 0.607727 -0.036141 -0.001889 0.005755 16 H -0.002843 -0.004467 -0.036141 0.606017 -0.005711 -0.001552 17 H -0.000186 -0.000011 -0.001889 -0.005711 0.591111 -0.035975 18 H 0.000006 0.004552 0.005755 -0.001552 -0.035975 0.599170 19 H 0.000003 -0.000002 0.000139 -0.000189 -0.006470 0.000589 20 H -0.000035 0.000066 0.007278 0.000150 -0.001205 0.005349 19 20 1 C -0.023343 -0.023109 2 C 0.006096 0.001862 3 C -0.000153 0.000028 4 C -0.000034 -0.000560 5 C 0.003977 -0.007501 6 C -0.030809 -0.037733 7 C 0.349952 0.352042 8 O 0.003796 0.000490 9 H -0.000137 -0.000207 10 H -0.000207 0.000049 11 H -0.000060 0.001268 12 H 0.000001 0.000023 13 H 0.000003 -0.000035 14 H -0.000002 0.000066 15 H 0.000139 0.007278 16 H -0.000189 0.000150 17 H -0.006470 -0.001205 18 H 0.000589 0.005349 19 H 0.556449 -0.026136 20 H -0.026136 0.565918 Mulliken atomic charges: 1 1 C 0.450480 2 C -0.351748 3 C -0.270366 4 C -0.260584 5 C -0.260581 6 C -0.270365 7 C -0.351750 8 O -0.447430 9 H 0.166532 10 H 0.161957 11 H 0.139895 12 H 0.144350 13 H 0.135612 14 H 0.132824 15 H 0.132823 16 H 0.135613 17 H 0.144347 18 H 0.139891 19 H 0.166537 20 H 0.161962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450480 2 C -0.023259 3 C 0.013878 4 C 0.007853 5 C 0.007855 6 C 0.013873 7 C -0.023251 8 O -0.447430 9 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.745003 2 C -0.049118 3 C 0.112461 4 C 0.120626 5 C 0.120627 6 C 0.112457 7 C -0.049106 8 O -0.667312 9 H -0.022970 10 H -0.005715 11 H -0.035935 12 H -0.050053 13 H -0.059000 14 H -0.049146 15 H -0.049146 16 H -0.058999 17 H -0.050056 18 H -0.035938 19 H -0.022966 20 H -0.005716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.745003 2 C -0.077802 3 C 0.026473 4 C 0.012480 5 C 0.012482 6 C 0.026464 7 C -0.077788 8 O -0.667312 9 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1023.2415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0724 Y= 0.0000 Z= 0.0001 Tot= 3.0724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1506 YY= -47.2930 ZZ= -48.1739 XY= -0.0001 XZ= 0.0003 YZ= 0.2606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2781 YY= 4.5795 ZZ= 3.6986 XY= -0.0001 XZ= 0.0003 YZ= 0.2606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7554 YYY= 0.0005 ZZZ= -0.0004 XYY= 4.4844 XXY= -0.0004 XXZ= 0.0012 XZZ= 3.8730 YZZ= -0.0002 YYZ= -0.0002 XYZ= 0.1208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.6965 YYYY= -459.6700 ZZZZ= -117.5357 XXXY= -0.0003 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= 0.1948 ZZZX= -0.0012 ZZZY= 2.2787 XXYY= -198.1220 XXZZ= -141.7126 YYZZ= -101.5080 XXYZ= -2.5271 YYXZ= 0.0005 ZZXY= -0.0002 N-N= 3.851250592841D+02 E-N=-1.580839385034D+03 KE= 3.458630624928D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13116 29.02737 2 (A)--O -10.27130 15.88730 3 (A)--O -10.19002 15.88442 4 (A)--O -10.19002 15.88461 5 (A)--O -10.18926 15.88499 6 (A)--O -10.18925 15.88465 7 (A)--O -10.18547 15.88264 8 (A)--O -10.18527 15.88803 9 (A)--O -1.02817 2.64719 10 (A)--O -0.82206 1.31480 11 (A)--O -0.76953 1.37474 12 (A)--O -0.74296 1.48137 13 (A)--O -0.66316 1.37751 14 (A)--O -0.62547 1.49807 15 (A)--O -0.57390 1.20642 16 (A)--O -0.52371 1.39210 17 (A)--O -0.47535 1.10238 18 (A)--O -0.47359 1.18901 19 (A)--O -0.44686 1.04334 20 (A)--O -0.43754 1.32041 21 (A)--O -0.41413 1.06650 22 (A)--O -0.41378 1.66462 23 (A)--O -0.39506 1.40464 24 (A)--O -0.38710 1.11831 25 (A)--O -0.36231 1.38169 26 (A)--O -0.35605 1.44937 27 (A)--O -0.33576 1.11422 28 (A)--O -0.32988 1.64458 29 (A)--O -0.32075 1.34016 30 (A)--O -0.31630 1.33105 31 (A)--O -0.23420 2.24504 32 (A)--V -0.00982 1.87004 33 (A)--V 0.07589 0.90921 34 (A)--V 0.10064 0.84860 35 (A)--V 0.11855 1.00189 36 (A)--V 0.12910 0.95282 37 (A)--V 0.13360 0.96083 38 (A)--V 0.15183 0.94672 39 (A)--V 0.16696 1.15585 40 (A)--V 0.17336 1.03106 41 (A)--V 0.17835 1.04553 42 (A)--V 0.18301 1.41505 43 (A)--V 0.18307 1.13420 44 (A)--V 0.19923 1.23639 45 (A)--V 0.21933 1.50367 46 (A)--V 0.22143 1.67024 47 (A)--V 0.23140 1.75051 48 (A)--V 0.24454 1.66540 49 (A)--V 0.26937 1.45474 50 (A)--V 0.29761 1.54231 51 (A)--V 0.33875 1.86407 52 (A)--V 0.34428 1.72191 53 (A)--V 0.49478 1.80784 54 (A)--V 0.51181 1.86713 55 (A)--V 0.52544 1.69185 56 (A)--V 0.52797 1.91530 57 (A)--V 0.55819 1.77256 58 (A)--V 0.56947 2.05653 59 (A)--V 0.59643 2.05858 60 (A)--V 0.60476 2.26154 61 (A)--V 0.62171 2.61800 62 (A)--V 0.64986 2.51615 63 (A)--V 0.68486 2.78134 64 (A)--V 0.68562 2.55559 65 (A)--V 0.70697 2.85027 66 (A)--V 0.71105 2.25445 67 (A)--V 0.73872 2.41071 68 (A)--V 0.74246 2.12648 69 (A)--V 0.79045 2.52530 70 (A)--V 0.79703 2.39991 71 (A)--V 0.82734 2.36989 72 (A)--V 0.84494 2.71062 73 (A)--V 0.85759 2.55677 74 (A)--V 0.87482 2.61636 75 (A)--V 0.87549 2.62015 76 (A)--V 0.88315 2.62443 77 (A)--V 0.89652 2.58309 78 (A)--V 0.93537 2.42117 79 (A)--V 0.93804 2.61704 80 (A)--V 0.94091 2.59522 81 (A)--V 0.94702 2.67390 82 (A)--V 0.97415 2.73535 83 (A)--V 0.97543 2.76686 84 (A)--V 0.99817 2.80656 85 (A)--V 1.00458 2.28743 86 (A)--V 1.04055 2.04865 87 (A)--V 1.08419 2.42832 88 (A)--V 1.11250 3.00898 89 (A)--V 1.12474 2.59714 90 (A)--V 1.18709 2.24596 91 (A)--V 1.33756 2.43997 92 (A)--V 1.37457 2.64840 93 (A)--V 1.42077 2.56999 94 (A)--V 1.44454 2.55099 95 (A)--V 1.51011 2.71240 96 (A)--V 1.53832 2.63933 97 (A)--V 1.57254 2.71767 98 (A)--V 1.61291 2.79678 99 (A)--V 1.65406 2.82577 100 (A)--V 1.68049 3.05110 101 (A)--V 1.72164 3.03167 102 (A)--V 1.76911 2.95398 103 (A)--V 1.81557 3.14319 104 (A)--V 1.81778 3.08836 105 (A)--V 1.84293 3.09573 106 (A)--V 1.86061 3.07821 107 (A)--V 1.87873 3.30166 108 (A)--V 1.89812 3.13187 109 (A)--V 1.91707 3.22018 110 (A)--V 1.92744 3.06062 111 (A)--V 1.98435 3.38984 112 (A)--V 1.98510 3.21355 113 (A)--V 2.00317 3.43754 114 (A)--V 2.03962 3.41063 115 (A)--V 2.06574 3.34317 116 (A)--V 2.07628 3.51969 117 (A)--V 2.22674 3.55286 118 (A)--V 2.25220 3.56322 119 (A)--V 2.27115 3.55090 120 (A)--V 2.32334 3.72304 121 (A)--V 2.33634 3.78097 122 (A)--V 2.34446 3.79711 123 (A)--V 2.37262 3.80986 124 (A)--V 2.37599 3.69842 125 (A)--V 2.40925 3.78634 126 (A)--V 2.44748 3.86489 127 (A)--V 2.48312 4.08837 128 (A)--V 2.56870 4.10839 129 (A)--V 2.60483 3.92516 130 (A)--V 2.60991 4.22231 131 (A)--V 2.64069 4.13203 132 (A)--V 2.66237 4.24918 133 (A)--V 2.72956 4.26858 134 (A)--V 2.74745 4.48494 135 (A)--V 2.97844 5.12997 136 (A)--V 2.99407 4.46644 137 (A)--V 3.97371 10.41695 138 (A)--V 4.06018 10.16786 139 (A)--V 4.19842 10.33579 140 (A)--V 4.24785 10.35271 141 (A)--V 4.44401 10.41892 142 (A)--V 4.54574 10.84978 143 (A)--V 4.54962 10.53477 144 (A)--V 4.61007 10.60186 Total kinetic energy from orbitals= 3.458630624928D+02 Exact polarizability: 81.202 0.000 74.055 0.000 1.033 59.473 Approx polarizability: 112.794 0.000 96.347 -0.001 1.972 91.655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583316 0.000427087 0.000418237 2 6 0.011123897 -0.005739591 -0.010426828 3 6 -0.005272486 0.013996119 -0.002166698 4 6 0.002870467 -0.008131833 -0.011634851 5 6 -0.013992395 -0.000063577 0.003732298 6 6 0.008683932 -0.011479399 0.004587831 7 6 -0.011622053 0.005374972 0.010074700 8 8 0.005377290 0.003960490 0.003823934 9 1 -0.004377046 -0.003085759 -0.001419249 10 1 -0.003797727 0.005419030 0.001074521 11 1 0.004107710 -0.004770402 -0.002044061 12 1 -0.000546354 -0.003016676 0.004727741 13 1 0.004324950 0.000596818 0.004646234 14 1 -0.004374797 0.004376968 0.003311388 15 1 0.005549171 -0.003512707 -0.002475956 16 1 0.003555307 0.005204158 0.000953466 17 1 0.001123157 0.003444303 -0.004317798 18 1 -0.004944673 0.004149911 0.001445446 19 1 -0.003101863 -0.002420709 -0.003900128 20 1 0.004730197 -0.004729205 -0.000410227 ------------------------------------------------------------------- Cartesian Forces: Max 0.013996119 RMS 0.005699409 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000583( 1) 0.000427( 21) 0.000418( 41) 2 C 0.011124( 2) -0.005740( 22) -0.010427( 42) 3 C -0.005272( 3) 0.013996( 23) -0.002167( 43) 4 C 0.002870( 4) -0.008132( 24) -0.011635( 44) 5 C -0.013992( 5) -0.000064( 25) 0.003732( 45) 6 C 0.008684( 6) -0.011479( 26) 0.004588( 46) 7 C -0.011622( 7) 0.005375( 27) 0.010075( 47) 8 O 0.005377( 8) 0.003960( 28) 0.003824( 48) 9 H -0.004377( 9) -0.003086( 29) -0.001419( 49) 10 H -0.003798( 10) 0.005419( 30) 0.001075( 50) 11 H 0.004108( 11) -0.004770( 31) -0.002044( 51) 12 H -0.000546( 12) -0.003017( 32) 0.004728( 52) 13 H 0.004325( 13) 0.000597( 33) 0.004646( 53) 14 H -0.004375( 14) 0.004377( 34) 0.003311( 54) 15 H 0.005549( 15) -0.003513( 35) -0.002476( 55) 16 H 0.003555( 16) 0.005204( 36) 0.000953( 56) 17 H 0.001123( 17) 0.003444( 37) -0.004318( 57) 18 H -0.004945( 18) 0.004150( 38) 0.001445( 58) 19 H -0.003102( 19) -0.002421( 39) -0.003900( 59) 20 H 0.004730( 20) -0.004729( 40) -0.000410( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.013996119 RMS 0.005699409 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 385.1250592841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 385.1250592841 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) = -349.199702863 A.U. after 9 cycles Convg = 0.4214D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 144 NOA= 31 NOB= 31 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13498 -10.27460 -10.19069 -10.19068 -10.18828 Alpha occ. eigenvalues -- -10.18828 -10.18082 -10.18062 -1.03223 -0.82027 Alpha occ. eigenvalues -- -0.76881 -0.74180 -0.66248 -0.62419 -0.57093 Alpha occ. eigenvalues -- -0.52509 -0.47497 -0.47273 -0.44623 -0.43713 Alpha occ. eigenvalues -- -0.41446 -0.41326 -0.39531 -0.38652 -0.36232 Alpha occ. eigenvalues -- -0.35579 -0.33207 -0.33174 -0.31762 -0.31432 Alpha occ. eigenvalues -- -0.23766 Alpha virt. eigenvalues -- -0.01298 0.07818 0.10184 0.11962 0.13041 Alpha virt. eigenvalues -- 0.13600 0.15498 0.16805 0.17661 0.18064 Alpha virt. eigenvalues -- 0.18400 0.18661 0.19969 0.22062 0.22302 Alpha virt. eigenvalues -- 0.23124 0.24679 0.27116 0.29959 0.33789 Alpha virt. eigenvalues -- 0.34184 0.49563 0.51401 0.52811 0.52823 Alpha virt. eigenvalues -- 0.55983 0.57042 0.59673 0.60558 0.62255 Alpha virt. eigenvalues -- 0.65259 0.68367 0.68542 0.70708 0.71122 Alpha virt. eigenvalues -- 0.73900 0.74394 0.79066 0.79694 0.82864 Alpha virt. eigenvalues -- 0.84468 0.85687 0.87303 0.87623 0.88662 Alpha virt. eigenvalues -- 0.89728 0.93444 0.94036 0.94445 0.94661 Alpha virt. eigenvalues -- 0.97526 0.97864 0.99762 1.00741 1.04113 Alpha virt. eigenvalues -- 1.08433 1.10767 1.12359 1.18878 1.33844 Alpha virt. eigenvalues -- 1.37399 1.42031 1.44517 1.50959 1.53849 Alpha virt. eigenvalues -- 1.57412 1.61316 1.65495 1.68017 1.72103 Alpha virt. eigenvalues -- 1.76924 1.81485 1.81568 1.84349 1.86205 Alpha virt. eigenvalues -- 1.88038 1.89827 1.91799 1.92550 1.98369 Alpha virt. eigenvalues -- 1.98499 2.00405 2.03928 2.06706 2.07847 Alpha virt. eigenvalues -- 2.22708 2.25376 2.27202 2.32299 2.33834 Alpha virt. eigenvalues -- 2.34554 2.37435 2.37802 2.41044 2.44699 Alpha virt. eigenvalues -- 2.48169 2.56949 2.60263 2.61136 2.64306 Alpha virt. eigenvalues -- 2.66329 2.73264 2.74580 2.97330 2.99120 Alpha virt. eigenvalues -- 3.96913 4.06056 4.20038 4.24913 4.44370 Alpha virt. eigenvalues -- 4.54667 4.55359 4.60854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.474312 0.331760 -0.023888 -0.001123 -0.001123 -0.023884 2 C 0.331760 5.299611 0.322133 -0.038018 -0.001277 0.010844 3 C -0.023888 0.322133 5.036485 0.375513 -0.043984 -0.008431 4 C -0.001123 -0.038018 0.375513 4.986504 0.387469 -0.043986 5 C -0.001123 -0.001277 -0.043984 0.387469 4.986502 0.375514 6 C -0.023884 0.010844 -0.008431 -0.043986 0.375514 5.036496 7 C 0.331747 -0.127603 0.010843 -0.001277 -0.038019 0.322121 8 O 0.561156 -0.075029 0.001996 -0.000023 -0.000023 0.001997 9 H -0.024195 0.348719 -0.030986 0.003983 -0.000036 -0.000157 10 H -0.023189 0.351799 -0.036932 -0.007267 -0.000556 0.000030 11 H -0.004977 -0.046804 0.376283 -0.039586 -0.005167 -0.001064 12 H 0.003159 -0.030249 0.371364 -0.031804 0.004580 0.000058 13 H -0.000036 0.004631 -0.034246 0.370953 -0.033601 0.005037 14 H -0.000216 -0.008160 -0.043162 0.374748 -0.039023 -0.005698 15 H -0.000216 -0.000089 -0.005697 -0.039023 0.374748 -0.043164 16 H -0.000036 -0.000131 0.005037 -0.033600 0.370955 -0.034246 17 H 0.003160 -0.000294 0.000058 0.004581 -0.031806 0.371360 18 H -0.004976 0.001233 -0.001063 -0.005168 -0.039588 0.376282 19 H -0.024198 0.006144 -0.000157 -0.000036 0.003983 -0.030986 20 H -0.023187 0.001708 0.000030 -0.000556 -0.007266 -0.036929 7 8 9 10 11 12 1 C 0.331747 0.561156 -0.024195 -0.023189 -0.004977 0.003159 2 C -0.127603 -0.075029 0.348719 0.351799 -0.046804 -0.030249 3 C 0.010843 0.001996 -0.030986 -0.036932 0.376283 0.371364 4 C -0.001277 -0.000023 0.003983 -0.007267 -0.039586 -0.031804 5 C -0.038019 -0.000023 -0.000036 -0.000556 -0.005167 0.004580 6 C 0.322121 0.001997 -0.000157 0.000030 -0.001064 0.000058 7 C 5.299637 -0.075036 0.006144 0.001708 0.001234 -0.000294 8 O -0.075036 8.033398 0.003780 0.000535 0.000209 -0.000083 9 H 0.006144 0.003780 0.565070 -0.026596 0.000606 -0.006483 10 H 0.001708 0.000535 -0.026596 0.564752 0.005368 -0.001230 11 H 0.001234 0.000209 0.000606 0.005368 0.600574 -0.035875 12 H -0.000294 -0.000083 -0.006483 -0.001230 -0.035875 0.587989 13 H -0.000131 0.000001 -0.000188 0.000143 -0.001565 -0.005639 14 H -0.000089 -0.000004 0.000142 0.007312 0.005746 -0.001882 15 H -0.008160 -0.000004 -0.000002 0.000069 0.004596 -0.000014 16 H 0.004631 0.000001 0.000003 -0.000035 0.000003 -0.000181 17 H -0.030249 -0.000083 0.000001 0.000022 -0.000007 0.000003 18 H -0.046800 0.000209 -0.000058 0.001317 0.000163 -0.000007 19 H 0.348721 0.003780 -0.000141 -0.000208 -0.000058 0.000001 20 H 0.351800 0.000534 -0.000208 0.000054 0.001316 0.000022 13 14 15 16 17 18 1 C -0.000036 -0.000216 -0.000216 -0.000036 0.003160 -0.004976 2 C 0.004631 -0.008160 -0.000089 -0.000131 -0.000294 0.001233 3 C -0.034246 -0.043162 -0.005697 0.005037 0.000058 -0.001063 4 C 0.370953 0.374748 -0.039023 -0.033600 0.004581 -0.005168 5 C -0.033601 -0.039023 0.374748 0.370955 -0.031806 -0.039588 6 C 0.005037 -0.005698 -0.043164 -0.034246 0.371360 0.376282 7 C -0.000131 -0.000089 -0.008160 0.004631 -0.030249 -0.046800 8 O 0.000001 -0.000004 -0.000004 0.000001 -0.000083 0.000209 9 H -0.000188 0.000142 -0.000002 0.000003 0.000001 -0.000058 10 H 0.000143 0.007312 0.000069 -0.000035 0.000022 0.001317 11 H -0.001565 0.005746 0.004596 0.000003 -0.000007 0.000163 12 H -0.005639 -0.001882 -0.000014 -0.000181 0.000003 -0.000007 13 H 0.592878 -0.035109 -0.004403 -0.002833 -0.000181 0.000003 14 H -0.035109 0.604700 0.005767 -0.004403 -0.000014 0.004597 15 H -0.004403 0.005767 0.604703 -0.035108 -0.001883 0.005746 16 H -0.002833 -0.004403 -0.035108 0.592876 -0.005640 -0.001566 17 H -0.000181 -0.000014 -0.001883 -0.005640 0.587997 -0.035874 18 H 0.000003 0.004597 0.005746 -0.001566 -0.035874 0.600575 19 H 0.000003 -0.000002 0.000142 -0.000188 -0.006483 0.000605 20 H -0.000035 0.000069 0.007312 0.000143 -0.001231 0.005368 19 20 1 C -0.024198 -0.023187 2 C 0.006144 0.001708 3 C -0.000157 0.000030 4 C -0.000036 -0.000556 5 C 0.003983 -0.007266 6 C -0.030986 -0.036929 7 C 0.348721 0.351800 8 O 0.003780 0.000534 9 H -0.000141 -0.000208 10 H -0.000208 0.000054 11 H -0.000058 0.001316 12 H 0.000001 0.000022 13 H 0.000003 -0.000035 14 H -0.000002 0.000069 15 H 0.000142 0.007312 16 H -0.000188 0.000143 17 H -0.006483 -0.001231 18 H 0.000605 0.005368 19 H 0.565064 -0.026593 20 H -0.026593 0.564741 Mulliken atomic charges: 1 1 C 0.449950 2 C -0.350925 3 C -0.271194 4 C -0.262285 5 C -0.262282 6 C -0.271193 7 C -0.350927 8 O -0.457308 9 H 0.160602 10 H 0.162906 11 H 0.139005 12 H 0.146566 13 H 0.144320 14 H 0.134682 15 H 0.134681 16 H 0.144320 17 H 0.146564 18 H 0.139002 19 H 0.160608 20 H 0.162910 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.449950 2 C -0.027417 3 C 0.014378 4 C 0.016717 5 C 0.016719 6 C 0.014373 7 C -0.027410 8 O -0.457308 9 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.748565 2 C -0.049166 3 C 0.112905 4 C 0.117952 5 C 0.117953 6 C 0.112900 7 C -0.049153 8 O -0.680976 9 H -0.028152 10 H -0.004479 11 H -0.036506 12 H -0.048089 13 H -0.050872 14 H -0.047390 15 H -0.047391 16 H -0.050871 17 H -0.048091 18 H -0.036508 19 H -0.028149 20 H -0.004481 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.748565 2 C -0.081797 3 C 0.028310 4 C 0.019689 5 C 0.019692 6 C 0.028301 7 C -0.081783 8 O -0.680976 9 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1023.1361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4622 Y= 0.0000 Z= 0.0001 Tot= 3.4622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0601 YY= -47.2717 ZZ= -48.1439 XY= -0.0001 XZ= 0.0003 YZ= 0.2490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2348 YY= 4.5535 ZZ= 3.6813 XY= -0.0001 XZ= 0.0003 YZ= 0.2490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0527 YYY= 0.0005 ZZZ= -0.0004 XYY= 3.6479 XXY= -0.0004 XXZ= 0.0012 XZZ= 3.6035 YZZ= -0.0002 YYZ= -0.0002 XYZ= 0.1509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -829.2526 YYYY= -459.5934 ZZZZ= -117.4317 XXXY= -0.0003 XXXZ= 0.0022 YYYX= 0.0000 YYYZ= 0.0761 ZZZX= -0.0012 ZZZY= 2.3281 XXYY= -197.5894 XXZZ= -141.4789 YYZZ= -101.4495 XXYZ= -2.7716 YYXZ= 0.0004 ZZXY= -0.0003 N-N= 3.851250592841D+02 E-N=-1.580869870016D+03 KE= 3.458645253359D+02 Exact polarizability: 81.104 0.000 74.070 0.000 1.052 59.439 Approx polarizability: 112.585 0.000 96.393 -0.001 1.998 91.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003028218 0.000004379 -0.000000713 2 6 0.000475544 -0.008561016 -0.014159711 3 6 -0.002734154 -0.007655599 0.012745609 4 6 0.007765089 -0.006316582 -0.010285584 5 6 0.007767094 0.006319310 0.010281672 6 6 -0.002731616 0.007650918 -0.012743078 7 6 0.000471655 0.008561400 0.014161726 8 8 -0.005532533 0.000002275 0.000001248 9 1 0.005496076 0.001456114 0.000515877 10 1 -0.000738100 -0.001052985 0.006585428 11 1 0.000633166 -0.000218515 -0.006612197 12 1 -0.000357794 0.005526878 -0.000593460 13 1 -0.005357611 0.002494395 -0.001290490 14 1 -0.000902395 0.001592550 0.006723174 15 1 -0.000903941 -0.001591449 -0.006723311 16 1 -0.005357059 -0.002493053 0.001289401 17 1 -0.000357817 -0.005528230 0.000595507 18 1 0.000636224 0.000217326 0.006608352 19 1 0.005494581 -0.001460971 -0.000516601 20 1 -0.000738194 0.001052854 -0.006582847 ------------------------------------------------------------------- Cartesian Forces: Max 0.014161726 RMS 0.005675353 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 385.1250592841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 385.1250592841 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) = -349.195134436 A.U. after 9 cycles Convg = 0.4442D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 144 NOA= 31 NOB= 31 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12736 -10.26800 -10.19176 -10.19176 -10.19012 Alpha occ. eigenvalues -- -10.18993 -10.18786 -10.18786 -1.02412 -0.82402 Alpha occ. eigenvalues -- -0.77035 -0.74405 -0.66387 -0.62675 -0.57687 Alpha occ. eigenvalues -- -0.52240 -0.47608 -0.47483 -0.44744 -0.43823 Alpha occ. eigenvalues -- -0.41508 -0.41275 -0.39473 -0.38771 -0.36248 Alpha occ. eigenvalues -- -0.35612 -0.33937 -0.32785 -0.32381 -0.31801 Alpha occ. eigenvalues -- -0.23072 Alpha virt. eigenvalues -- -0.00667 0.07310 0.09926 0.11730 0.12727 Alpha virt. eigenvalues -- 0.13118 0.14844 0.16539 0.16947 0.17626 Alpha virt. eigenvalues -- 0.18052 0.18240 0.19898 0.21809 0.21990 Alpha virt. eigenvalues -- 0.23181 0.24237 0.26765 0.29562 0.33975 Alpha virt. eigenvalues -- 0.34678 0.49385 0.50955 0.52251 0.52762 Alpha virt. eigenvalues -- 0.55652 0.56846 0.59619 0.60399 0.62085 Alpha virt. eigenvalues -- 0.64717 0.68562 0.68581 0.70728 0.71073 Alpha virt. eigenvalues -- 0.73852 0.74095 0.79022 0.79724 0.82592 Alpha virt. eigenvalues -- 0.84504 0.85701 0.87481 0.87754 0.87954 Alpha virt. eigenvalues -- 0.89606 0.93559 0.93625 0.93738 0.94764 Alpha virt. eigenvalues -- 0.97157 0.97315 0.99942 1.00182 1.04015 Alpha virt. eigenvalues -- 1.08391 1.11724 1.12629 1.18542 1.33669 Alpha virt. eigenvalues -- 1.37513 1.42114 1.44386 1.51063 1.53811 Alpha virt. eigenvalues -- 1.57101 1.61263 1.65306 1.68080 1.72214 Alpha virt. eigenvalues -- 1.76907 1.81627 1.81975 1.84236 1.85922 Alpha virt. eigenvalues -- 1.87705 1.89784 1.91592 1.92973 1.98496 Alpha virt. eigenvalues -- 1.98519 2.00231 2.04010 2.06442 2.07412 Alpha virt. eigenvalues -- 2.22631 2.25057 2.27030 2.32352 2.33442 Alpha virt. eigenvalues -- 2.34334 2.37066 2.37398 2.40832 2.44802 Alpha virt. eigenvalues -- 2.48456 2.56790 2.60659 2.60841 2.63874 Alpha virt. eigenvalues -- 2.66150 2.72653 2.74913 2.98357 2.99694 Alpha virt. eigenvalues -- 3.97827 4.05969 4.19652 4.24653 4.44433 Alpha virt. eigenvalues -- 4.54478 4.54565 4.61167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.473638 0.327335 -0.023473 -0.001152 -0.001153 -0.023469 2 C 0.327335 5.305530 0.321249 -0.037843 -0.001170 0.010998 3 C -0.023473 0.321249 5.035351 0.375889 -0.043785 -0.008120 4 C -0.001152 -0.037843 0.375889 4.993104 0.386672 -0.043788 5 C -0.001153 -0.001170 -0.043785 0.386672 4.993102 0.375889 6 C -0.023469 0.010998 -0.008120 -0.043788 0.375889 5.035363 7 C 0.327323 -0.132721 0.010997 -0.001170 -0.037844 0.321236 8 O 0.565114 -0.074752 0.002009 -0.000022 -0.000022 0.002010 9 H -0.022498 0.351077 -0.030621 0.003970 -0.000033 -0.000149 10 H -0.023036 0.352263 -0.038549 -0.007734 -0.000565 0.000026 11 H -0.004828 -0.045465 0.376941 -0.040490 -0.005288 -0.001065 12 H 0.003040 -0.029903 0.370391 -0.032671 0.004666 0.000058 13 H -0.000039 0.004677 -0.034743 0.365757 -0.034829 0.005132 14 H -0.000210 -0.007773 -0.042464 0.373727 -0.039360 -0.005531 15 H -0.000210 -0.000094 -0.005531 -0.039359 0.373727 -0.042466 16 H -0.000039 -0.000135 0.005132 -0.034829 0.365759 -0.034743 17 H 0.003040 -0.000305 0.000058 0.004666 -0.032674 0.370388 18 H -0.004827 0.001521 -0.001065 -0.005288 -0.040492 0.376940 19 H -0.022501 0.006048 -0.000149 -0.000033 0.003970 -0.030622 20 H -0.023035 0.002016 0.000026 -0.000565 -0.007733 -0.038546 7 8 9 10 11 12 1 C 0.327323 0.565114 -0.022498 -0.023036 -0.004828 0.003040 2 C -0.132721 -0.074752 0.351077 0.352263 -0.045465 -0.029903 3 C 0.010997 0.002009 -0.030621 -0.038549 0.376941 0.370391 4 C -0.001170 -0.000022 0.003970 -0.007734 -0.040490 -0.032671 5 C -0.037844 -0.000022 -0.000033 -0.000565 -0.005288 0.004666 6 C 0.321236 0.002010 -0.000149 0.000026 -0.001065 0.000058 7 C 5.305557 -0.074759 0.006048 0.002016 0.001521 -0.000305 8 O -0.074759 8.009173 0.003807 0.000448 0.000216 -0.000083 9 H 0.006048 0.003807 0.547989 -0.025687 0.000575 -0.006459 10 H 0.002016 0.000448 -0.025687 0.567124 0.005333 -0.001178 11 H 0.001521 0.000216 0.000575 0.005333 0.597776 -0.036083 12 H -0.000305 -0.000083 -0.006459 -0.001178 -0.036083 0.594239 13 H -0.000135 0.000001 -0.000190 0.000158 -0.001535 -0.005783 14 H -0.000093 -0.000004 0.000137 0.007252 0.005766 -0.001897 15 H -0.007772 -0.000004 -0.000002 0.000063 0.004508 -0.000009 16 H 0.004677 0.000001 0.000003 -0.000034 0.000009 -0.000191 17 H -0.029904 -0.000083 0.000001 0.000024 -0.000004 0.000003 18 H -0.045460 0.000216 -0.000061 0.001222 0.000152 -0.000004 19 H 0.351079 0.003807 -0.000133 -0.000207 -0.000061 0.000001 20 H 0.352264 0.000447 -0.000207 0.000043 0.001222 0.000024 13 14 15 16 17 18 1 C -0.000039 -0.000210 -0.000210 -0.000039 0.003040 -0.004827 2 C 0.004677 -0.007773 -0.000094 -0.000135 -0.000305 0.001521 3 C -0.034743 -0.042464 -0.005531 0.005132 0.000058 -0.001065 4 C 0.365757 0.373727 -0.039359 -0.034829 0.004666 -0.005288 5 C -0.034829 -0.039360 0.373727 0.365759 -0.032674 -0.040492 6 C 0.005132 -0.005531 -0.042466 -0.034743 0.370388 0.376940 7 C -0.000135 -0.000093 -0.007772 0.004677 -0.029904 -0.045460 8 O 0.000001 -0.000004 -0.000004 0.000001 -0.000083 0.000216 9 H -0.000190 0.000137 -0.000002 0.000003 0.000001 -0.000061 10 H 0.000158 0.007252 0.000063 -0.000034 0.000024 0.001222 11 H -0.001535 0.005766 0.004508 0.000009 -0.000004 0.000152 12 H -0.005783 -0.001897 -0.000009 -0.000191 0.000003 -0.000004 13 H 0.619482 -0.037189 -0.004532 -0.002852 -0.000191 0.000009 14 H -0.037189 0.610759 0.005872 -0.004531 -0.000009 0.004509 15 H -0.004532 0.005872 0.610759 -0.037188 -0.001897 0.005766 16 H -0.002852 -0.004531 -0.037188 0.619481 -0.005784 -0.001535 17 H -0.000191 -0.000009 -0.001897 -0.005784 0.594248 -0.036082 18 H 0.000009 0.004509 0.005766 -0.001535 -0.036082 0.597780 19 H 0.000003 -0.000002 0.000137 -0.000190 -0.006459 0.000574 20 H -0.000034 0.000063 0.007252 0.000158 -0.001179 0.005332 19 20 1 C -0.022501 -0.023035 2 C 0.006048 0.002016 3 C -0.000149 0.000026 4 C -0.000033 -0.000565 5 C 0.003970 -0.007733 6 C -0.030622 -0.038546 7 C 0.351079 0.352264 8 O 0.003807 0.000447 9 H -0.000133 -0.000207 10 H -0.000207 0.000043 11 H -0.000061 0.001222 12 H 0.000001 0.000024 13 H 0.000003 -0.000034 14 H -0.000002 0.000063 15 H 0.000137 0.007252 16 H -0.000190 0.000158 17 H -0.006459 -0.001179 18 H 0.000574 0.005332 19 H 0.547983 -0.025685 20 H -0.025685 0.567111 Mulliken atomic charges: 1 1 C 0.450979 2 C -0.352551 3 C -0.269545 4 C -0.258840 5 C -0.258838 6 C -0.269543 7 C -0.352553 8 O -0.437522 9 H 0.172431 10 H 0.161019 11 H 0.140798 12 H 0.142144 13 H 0.126833 14 H 0.130980 15 H 0.130979 16 H 0.126833 17 H 0.142142 18 H 0.140794 19 H 0.172436 20 H 0.161024 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450979 2 C -0.019101 3 C 0.013398 4 C -0.001028 5 C -0.001026 6 C 0.013392 7 C -0.019092 8 O -0.437522 9 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.741319 2 C -0.049132 3 C 0.112001 4 C 0.123357 5 C 0.123358 6 C 0.111997 7 C -0.049121 8 O -0.653573 9 H -0.017836 10 H -0.006907 11 H -0.035310 12 H -0.051979 13 H -0.067191 14 H -0.050879 15 H -0.050879 16 H -0.067190 17 H -0.051981 18 H -0.035314 19 H -0.017833 20 H -0.006907 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.741319 2 C -0.073875 3 C 0.024712 4 C 0.005287 5 C 0.005290 6 C 0.024702 7 C -0.073861 8 O -0.653573 9 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1023.3507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6821 Y= 0.0000 Z= 0.0001 Tot= 2.6821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2448 YY= -47.3152 ZZ= -48.2042 XY= -0.0001 XZ= 0.0003 YZ= 0.2724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3234 YY= 4.6062 ZZ= 3.7172 XY= -0.0001 XZ= 0.0003 YZ= 0.2724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.4454 YYY= 0.0005 ZZZ= -0.0004 XYY= 5.3215 XXY= -0.0004 XXZ= 0.0012 XZZ= 4.1430 YZZ= -0.0002 YYZ= -0.0002 XYZ= 0.0899 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.2025 YYYY= -459.7580 ZZZZ= -117.6413 XXXY= -0.0003 XXXZ= 0.0020 YYYX= 0.0000 YYYZ= 0.3136 ZZZX= -0.0012 ZZZY= 2.2296 XXYY= -198.6692 XXZZ= -141.9507 YYZZ= -101.5678 XXYZ= -2.2792 YYXZ= 0.0005 ZZXY= -0.0002 N-N= 3.851250592841D+02 E-N=-1.580808521291D+03 KE= 3.458616056145D+02 Exact polarizability: 81.311 0.000 74.040 0.000 1.013 59.503 Approx polarizability: 113.033 0.000 96.312 -0.001 1.944 91.695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001337120 0.000004383 -0.000000910 2 6 0.000244536 -0.008092560 -0.013838097 3 6 -0.002156426 -0.007645736 0.012846296 4 6 0.008158347 -0.006258114 -0.010391024 5 6 0.008160319 0.006260874 0.010387109 6 6 -0.002153958 0.007641065 -0.012843687 7 6 0.000240876 0.008093012 0.013840011 8 8 -0.009806727 0.000002239 0.000001424 9 1 0.005222452 0.001238474 0.000470355 10 1 -0.000604583 -0.000888895 0.006616131 11 1 0.000567902 -0.000250799 -0.006564315 12 1 -0.000473083 0.005648262 -0.000629091 13 1 -0.005945444 0.002739570 -0.001573339 14 1 -0.000779493 0.001509081 0.006867495 15 1 -0.000781017 -0.001507996 -0.006867592 16 1 -0.005944904 -0.002738237 0.001572213 17 1 -0.000473092 -0.005649632 0.000631109 18 1 0.000570949 0.000249621 0.006560500 19 1 0.005220924 -0.001243357 -0.000471129 20 1 -0.000604700 0.000888745 -0.006613460 ------------------------------------------------------------------- Cartesian Forces: Max 0.013840011 RMS 0.005753522 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 385.1250592841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 385.1250592841 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) = -349.197405910 A.U. after 9 cycles Convg = 0.3053D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 144 NOA= 31 NOB= 31 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13116 -10.27130 -10.19361 -10.19215 -10.18716 Alpha occ. eigenvalues -- -10.18652 -10.18632 -10.18359 -1.02817 -0.82220 Alpha occ. eigenvalues -- -0.76945 -0.74299 -0.66319 -0.62552 -0.57386 Alpha occ. eigenvalues -- -0.52373 -0.47569 -0.47344 -0.44700 -0.43748 Alpha occ. eigenvalues -- -0.41418 -0.41369 -0.39507 -0.38711 -0.36238 Alpha occ. eigenvalues -- -0.35613 -0.33590 -0.32962 -0.32073 -0.31604 Alpha occ. eigenvalues -- -0.23420 Alpha virt. eigenvalues -- -0.00983 0.07544 0.10051 0.11820 0.12840 Alpha virt. eigenvalues -- 0.13452 0.15169 0.16659 0.17301 0.17881 Alpha virt. eigenvalues -- 0.18172 0.18442 0.19938 0.21942 0.22173 Alpha virt. eigenvalues -- 0.23159 0.24454 0.26929 0.29779 0.33872 Alpha virt. eigenvalues -- 0.34436 0.49476 0.51176 0.52461 0.52863 Alpha virt. eigenvalues -- 0.55816 0.56945 0.59654 0.60463 0.62180 Alpha virt. eigenvalues -- 0.64983 0.68482 0.68564 0.70694 0.71109 Alpha virt. eigenvalues -- 0.73863 0.74259 0.79050 0.79708 0.82725 Alpha virt. eigenvalues -- 0.84470 0.85750 0.87328 0.87700 0.88309 Alpha virt. eigenvalues -- 0.89672 0.93469 0.93795 0.94107 0.94741 Alpha virt. eigenvalues -- 0.97188 0.97797 0.99832 1.00460 1.04057 Alpha virt. eigenvalues -- 1.08421 1.11250 1.12476 1.18710 1.33757 Alpha virt. eigenvalues -- 1.37456 1.42072 1.44454 1.51009 1.53830 Alpha virt. eigenvalues -- 1.57253 1.61290 1.65406 1.68050 1.72161 Alpha virt. eigenvalues -- 1.76910 1.81559 1.81775 1.84291 1.86062 Alpha virt. eigenvalues -- 1.87865 1.89816 1.91706 1.92743 1.98359 Alpha virt. eigenvalues -- 1.98586 2.00313 2.03963 2.06573 2.07632 Alpha virt. eigenvalues -- 2.22672 2.25211 2.27120 2.32327 2.33629 Alpha virt. eigenvalues -- 2.34435 2.37262 2.37614 2.40928 2.44747 Alpha virt. eigenvalues -- 2.48313 2.56863 2.60482 2.60994 2.64068 Alpha virt. eigenvalues -- 2.66238 2.72959 2.74749 2.97843 2.99407 Alpha virt. eigenvalues -- 3.97370 4.06013 4.19840 4.24788 4.44395 Alpha virt. eigenvalues -- 4.54517 4.55021 4.61010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.474034 0.325294 -0.023311 -0.000992 -0.001289 -0.024038 2 C 0.325294 5.309281 0.321279 -0.037957 -0.001012 0.010847 3 C -0.023311 0.321279 5.038261 0.375379 -0.043888 -0.008276 4 C -0.000992 -0.037957 0.375379 4.992006 0.386936 -0.043883 5 C -0.001289 -0.001012 -0.043888 0.386936 4.987617 0.376120 6 C -0.024038 0.010847 -0.008276 -0.043883 0.376120 5.033467 7 C 0.333587 -0.130140 0.011000 -0.001436 -0.037890 0.322277 8 O 0.563204 -0.075222 0.001995 -0.000022 -0.000022 0.002012 9 H -0.023072 0.347127 -0.031105 0.004017 -0.000036 -0.000149 10 H -0.022637 0.352024 -0.037831 -0.007462 -0.000567 0.000054 11 H -0.004791 -0.046056 0.376838 -0.039610 -0.005068 -0.001076 12 H 0.003124 -0.030616 0.368126 -0.032705 0.004647 0.000057 13 H -0.000040 0.004711 -0.034978 0.367284 -0.034079 0.005067 14 H -0.000207 -0.008038 -0.043363 0.373751 -0.038797 -0.005471 15 H -0.000218 -0.000091 -0.005758 -0.039578 0.374711 -0.042268 16 H -0.000035 -0.000130 0.005102 -0.034334 0.369606 -0.034030 17 H 0.003076 -0.000304 0.000058 0.004596 -0.031766 0.373371 18 H -0.005008 0.001324 -0.001052 -0.005383 -0.040472 0.376414 19 H -0.023578 0.006064 -0.000157 -0.000032 0.003936 -0.030506 20 H -0.023573 0.001866 0.000003 -0.000555 -0.007542 -0.037638 7 8 9 10 11 12 1 C 0.333587 0.563204 -0.023072 -0.022637 -0.004791 0.003124 2 C -0.130140 -0.075222 0.347127 0.352024 -0.046056 -0.030616 3 C 0.011000 0.001995 -0.031105 -0.037831 0.376838 0.368126 4 C -0.001436 -0.000022 0.004017 -0.007462 -0.039610 -0.032705 5 C -0.037890 -0.000022 -0.000036 -0.000567 -0.005068 0.004647 6 C 0.322277 0.002012 -0.000149 0.000054 -0.001076 0.000057 7 C 5.295978 -0.074595 0.006127 0.001858 0.001428 -0.000296 8 O -0.074595 8.021234 0.004084 0.000494 0.000214 -0.000085 9 H 0.006127 0.004084 0.567645 -0.026812 0.000630 -0.006649 10 H 0.001858 0.000494 -0.026812 0.567042 0.005347 -0.001191 11 H 0.001428 0.000214 0.000630 0.005347 0.598571 -0.036922 12 H -0.000296 -0.000085 -0.006649 -0.001191 -0.036922 0.605949 13 H -0.000136 0.000001 -0.000194 0.000152 -0.001579 -0.005786 14 H -0.000093 -0.000004 0.000145 0.007281 0.005778 -0.001888 15 H -0.007904 -0.000004 -0.000002 0.000065 0.004546 -0.000011 16 H 0.004599 0.000001 0.000003 -0.000035 0.000004 -0.000189 17 H -0.029543 -0.000081 0.000001 0.000022 -0.000005 0.000003 18 H -0.046212 0.000211 -0.000059 0.001264 0.000158 -0.000006 19 H 0.352548 0.003518 -0.000137 -0.000202 -0.000060 0.000001 20 H 0.352044 0.000487 -0.000213 0.000049 0.001276 0.000024 13 14 15 16 17 18 1 C -0.000040 -0.000207 -0.000218 -0.000035 0.003076 -0.005008 2 C 0.004711 -0.008038 -0.000091 -0.000130 -0.000304 0.001324 3 C -0.034978 -0.043363 -0.005758 0.005102 0.000058 -0.001052 4 C 0.367284 0.373751 -0.039578 -0.034334 0.004596 -0.005383 5 C -0.034079 -0.038797 0.374711 0.369606 -0.031766 -0.040472 6 C 0.005067 -0.005471 -0.042268 -0.034030 0.373371 0.376414 7 C -0.000136 -0.000093 -0.007904 0.004599 -0.029543 -0.046212 8 O 0.000001 -0.000004 -0.000004 0.000001 -0.000081 0.000211 9 H -0.000194 0.000145 -0.000002 0.000003 0.000001 -0.000059 10 H 0.000152 0.007281 0.000065 -0.000035 0.000022 0.001264 11 H -0.001579 0.005778 0.004546 0.000004 -0.000005 0.000158 12 H -0.005786 -0.001888 -0.000011 -0.000189 0.000003 -0.000006 13 H 0.612303 -0.036773 -0.004459 -0.002843 -0.000184 0.000008 14 H -0.036773 0.610766 0.005820 -0.004476 -0.000011 0.004561 15 H -0.004459 0.005820 0.604709 -0.035520 -0.001888 0.005733 16 H -0.002843 -0.004476 -0.035520 0.599806 -0.005637 -0.001526 17 H -0.000184 -0.000011 -0.001888 -0.005637 0.576648 -0.035039 18 H 0.000008 0.004561 0.005733 -0.001526 -0.035039 0.599753 19 H 0.000003 -0.000002 0.000134 -0.000183 -0.006297 0.000550 20 H -0.000035 0.000066 0.007277 0.000149 -0.001216 0.005352 19 20 1 C -0.023578 -0.023573 2 C 0.006064 0.001866 3 C -0.000157 0.000003 4 C -0.000032 -0.000555 5 C 0.003936 -0.007542 6 C -0.030506 -0.037638 7 C 0.352548 0.352044 8 O 0.003518 0.000487 9 H -0.000137 -0.000213 10 H -0.000202 0.000049 11 H -0.000060 0.001276 12 H 0.000001 0.000024 13 H 0.000003 -0.000035 14 H -0.000002 0.000066 15 H 0.000134 0.007277 16 H -0.000183 0.000149 17 H -0.006297 -0.001216 18 H 0.000550 0.005352 19 H 0.545506 -0.025466 20 H -0.025466 0.564795 Mulliken atomic charges: 1 1 C 0.450469 2 C -0.350252 3 C -0.268321 4 C -0.260020 5 C -0.261144 6 C -0.272352 7 C -0.353200 8 O -0.447418 9 H 0.158649 10 H 0.161088 11 H 0.140377 12 H 0.134411 13 H 0.131556 14 H 0.130955 15 H 0.134705 16 H 0.139667 17 H 0.154194 18 H 0.139428 19 H 0.174359 20 H 0.162850 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450469 2 C -0.030515 3 C 0.006467 4 C 0.002491 5 C 0.013227 6 C 0.021270 7 C -0.015991 8 O -0.447418 9 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744922 2 C -0.047324 3 C 0.114414 4 C 0.122369 5 C 0.118865 6 C 0.110589 7 C -0.050954 8 O -0.667274 9 H -0.029556 10 H -0.007063 11 H -0.036066 12 H -0.058886 13 H -0.062826 14 H -0.050911 15 H -0.047357 16 H -0.055161 17 H -0.041280 18 H -0.035753 19 H -0.016436 20 H -0.004312 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744922 2 C -0.083943 3 C 0.019461 4 C 0.008633 5 C 0.016347 6 C 0.033555 7 C -0.071702 8 O -0.667274 9 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1023.2439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0725 Y= -0.3557 Z= -0.0048 Tot= 3.0930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1510 YY= -47.2959 ZZ= -48.1739 XY= 0.1006 XZ= -0.0212 YZ= 0.2607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2774 YY= 4.5777 ZZ= 3.6997 XY= 0.1006 XZ= -0.0212 YZ= 0.2607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7548 YYY= -2.5349 ZZZ= -0.0576 XYY= 4.4850 XXY= -0.9393 XXZ= 0.0269 XZZ= 3.8730 YZZ= -0.2580 YYZ= 0.0489 XYZ= 0.1206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.6992 YYYY= -459.7126 ZZZZ= -117.5354 XXXY= 0.7061 XXXZ= -0.1798 YYYX= 0.7197 YYYZ= 0.1966 ZZZX= 0.0144 ZZZY= 2.2789 XXYY= -198.1299 XXZZ= -141.7133 YYZZ= -101.5099 XXYZ= -2.5266 YYXZ= -0.2325 ZZXY= 0.1135 N-N= 3.851250592841D+02 E-N=-1.580839102468D+03 KE= 3.458630719458D+02 Exact polarizability: 81.203 0.015 74.060 0.019 1.033 59.470 Approx polarizability: 112.800 0.026 96.363 0.025 1.972 91.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827748 -0.001742846 -0.000486401 2 6 0.000224496 -0.008027332 -0.013797707 3 6 -0.002379418 -0.007795221 0.012850188 4 6 0.007938991 -0.006501563 -0.010379708 5 6 0.007976432 0.006056462 0.010297545 6 6 -0.002496266 0.007527968 -0.012743818 7 6 0.000470714 0.008615903 0.014201538 8 8 -0.007695542 0.001074048 0.000133027 9 1 0.005480892 0.001474396 0.000445766 10 1 -0.000732472 -0.001045262 0.006574223 11 1 0.000611977 -0.000332350 -0.006559501 12 1 -0.000483452 0.005941890 -0.000605587 13 1 -0.005756574 0.002703049 -0.001512274 14 1 -0.000784481 0.001577990 0.006878693 15 1 -0.000895645 -0.001521336 -0.006712176 16 1 -0.005522053 -0.002529102 0.001347040 17 1 -0.000347924 -0.005267283 0.000621797 18 1 0.000588810 0.000132233 0.006613183 19 1 0.005232753 -0.001237843 -0.000541005 20 1 -0.000603489 0.000896201 -0.006624821 ------------------------------------------------------------------- Cartesian Forces: Max 0.014201538 RMS 0.005708061 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 385.1250592841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 385.1250592841 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) = -349.197405856 A.U. after 9 cycles Convg = 0.3054D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 144 NOA= 31 NOB= 31 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13116 -10.27130 -10.19361 -10.19215 -10.18716 Alpha occ. eigenvalues -- -10.18652 -10.18632 -10.18359 -1.02817 -0.82220 Alpha occ. eigenvalues -- -0.76945 -0.74299 -0.66319 -0.62552 -0.57386 Alpha occ. eigenvalues -- -0.52373 -0.47569 -0.47344 -0.44700 -0.43748 Alpha occ. eigenvalues -- -0.41418 -0.41369 -0.39507 -0.38711 -0.36238 Alpha occ. eigenvalues -- -0.35613 -0.33590 -0.32962 -0.32073 -0.31605 Alpha occ. eigenvalues -- -0.23420 Alpha virt. eigenvalues -- -0.00983 0.07544 0.10051 0.11820 0.12840 Alpha virt. eigenvalues -- 0.13452 0.15169 0.16659 0.17301 0.17881 Alpha virt. eigenvalues -- 0.18172 0.18443 0.19938 0.21942 0.22173 Alpha virt. eigenvalues -- 0.23159 0.24454 0.26929 0.29779 0.33873 Alpha virt. eigenvalues -- 0.34436 0.49476 0.51176 0.52461 0.52863 Alpha virt. eigenvalues -- 0.55816 0.56945 0.59654 0.60463 0.62180 Alpha virt. eigenvalues -- 0.64983 0.68482 0.68564 0.70694 0.71109 Alpha virt. eigenvalues -- 0.73862 0.74259 0.79049 0.79708 0.82725 Alpha virt. eigenvalues -- 0.84470 0.85750 0.87328 0.87700 0.88309 Alpha virt. eigenvalues -- 0.89672 0.93468 0.93795 0.94108 0.94741 Alpha virt. eigenvalues -- 0.97188 0.97797 0.99832 1.00460 1.04057 Alpha virt. eigenvalues -- 1.08421 1.11250 1.12476 1.18710 1.33757 Alpha virt. eigenvalues -- 1.37456 1.42072 1.44454 1.51009 1.53830 Alpha virt. eigenvalues -- 1.57253 1.61290 1.65406 1.68050 1.72161 Alpha virt. eigenvalues -- 1.76910 1.81559 1.81775 1.84291 1.86062 Alpha virt. eigenvalues -- 1.87865 1.89816 1.91706 1.92743 1.98357 Alpha virt. eigenvalues -- 1.98588 2.00313 2.03963 2.06573 2.07632 Alpha virt. eigenvalues -- 2.22672 2.25211 2.27121 2.32327 2.33629 Alpha virt. eigenvalues -- 2.34435 2.37262 2.37614 2.40928 2.44747 Alpha virt. eigenvalues -- 2.48313 2.56863 2.60482 2.60995 2.64067 Alpha virt. eigenvalues -- 2.66239 2.72959 2.74749 2.97843 2.99407 Alpha virt. eigenvalues -- 3.97370 4.06013 4.19840 4.24788 4.44395 Alpha virt. eigenvalues -- 4.54517 4.55021 4.61010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.474034 0.333600 -0.024041 -0.001289 -0.000992 -0.023308 2 C 0.333600 5.295951 0.322289 -0.037890 -0.001437 0.011001 3 C -0.024041 0.322289 5.033455 0.376119 -0.043880 -0.008276 4 C -0.001289 -0.037890 0.376119 4.987619 0.386936 -0.043891 5 C -0.000992 -0.001437 -0.043880 0.386936 4.992003 0.375380 6 C -0.023308 0.011001 -0.008276 -0.043891 0.375380 5.038272 7 C 0.325282 -0.130140 0.010846 -0.001012 -0.037957 0.321266 8 O 0.563204 -0.074588 0.002011 -0.000022 -0.000022 0.001996 9 H -0.023575 0.352547 -0.030505 0.003936 -0.000032 -0.000157 10 H -0.023574 0.352042 -0.037641 -0.007543 -0.000555 0.000003 11 H -0.005009 -0.046216 0.376416 -0.040470 -0.005382 -0.001052 12 H 0.003076 -0.029543 0.373375 -0.031764 0.004595 0.000058 13 H -0.000035 0.004599 -0.034030 0.369605 -0.034335 0.005102 14 H -0.000218 -0.007905 -0.042266 0.374711 -0.039579 -0.005759 15 H -0.000207 -0.000093 -0.005470 -0.038796 0.373750 -0.043365 16 H -0.000040 -0.000136 0.005067 -0.034079 0.367286 -0.034978 17 H 0.003124 -0.000296 0.000057 0.004648 -0.032708 0.368122 18 H -0.004790 0.001427 -0.001076 -0.005068 -0.039612 0.376837 19 H -0.023075 0.006127 -0.000148 -0.000036 0.004018 -0.031105 20 H -0.022636 0.001858 0.000054 -0.000567 -0.007461 -0.037828 7 8 9 10 11 12 1 C 0.325282 0.563204 -0.023575 -0.023574 -0.005009 0.003076 2 C -0.130140 -0.074588 0.352547 0.352042 -0.046216 -0.029543 3 C 0.010846 0.002011 -0.030505 -0.037641 0.376416 0.373375 4 C -0.001012 -0.000022 0.003936 -0.007543 -0.040470 -0.031764 5 C -0.037957 -0.000022 -0.000032 -0.000555 -0.005382 0.004595 6 C 0.321266 0.001996 -0.000157 0.000003 -0.001052 0.000058 7 C 5.309307 -0.075229 0.006064 0.001866 0.001325 -0.000304 8 O -0.075229 8.021234 0.003518 0.000488 0.000211 -0.000081 9 H 0.006064 0.003518 0.545511 -0.025469 0.000551 -0.006297 10 H 0.001866 0.000488 -0.025469 0.564808 0.005352 -0.001215 11 H 0.001325 0.000211 0.000551 0.005352 0.599750 -0.035039 12 H -0.000304 -0.000081 -0.006297 -0.001215 -0.035039 0.576640 13 H -0.000130 0.000001 -0.000183 0.000149 -0.001526 -0.005636 14 H -0.000090 -0.000004 0.000134 0.007277 0.005733 -0.001887 15 H -0.008037 -0.000004 -0.000002 0.000066 0.004561 -0.000011 16 H 0.004711 0.000001 0.000003 -0.000035 0.000008 -0.000184 17 H -0.030616 -0.000085 0.000001 0.000024 -0.000006 0.000003 18 H -0.046052 0.000214 -0.000060 0.001277 0.000158 -0.000005 19 H 0.347129 0.004084 -0.000137 -0.000213 -0.000059 0.000001 20 H 0.352025 0.000493 -0.000202 0.000049 0.001263 0.000022 13 14 15 16 17 18 1 C -0.000035 -0.000218 -0.000207 -0.000040 0.003124 -0.004790 2 C 0.004599 -0.007905 -0.000093 -0.000136 -0.000296 0.001427 3 C -0.034030 -0.042266 -0.005470 0.005067 0.000057 -0.001076 4 C 0.369605 0.374711 -0.038796 -0.034079 0.004648 -0.005068 5 C -0.034335 -0.039579 0.373750 0.367286 -0.032708 -0.039612 6 C 0.005102 -0.005759 -0.043365 -0.034978 0.368122 0.376837 7 C -0.000130 -0.000090 -0.008037 0.004711 -0.030616 -0.046052 8 O 0.000001 -0.000004 -0.000004 0.000001 -0.000085 0.000214 9 H -0.000183 0.000134 -0.000002 0.000003 0.000001 -0.000060 10 H 0.000149 0.007277 0.000066 -0.000035 0.000024 0.001277 11 H -0.001526 0.005733 0.004561 0.000008 -0.000006 0.000158 12 H -0.005636 -0.001887 -0.000011 -0.000184 0.000003 -0.000005 13 H 0.599808 -0.035520 -0.004476 -0.002843 -0.000189 0.000004 14 H -0.035520 0.604707 0.005820 -0.004458 -0.000011 0.004546 15 H -0.004476 0.005820 0.610767 -0.036772 -0.001889 0.005779 16 H -0.002843 -0.004458 -0.036772 0.612301 -0.005786 -0.001579 17 H -0.000189 -0.000011 -0.001889 -0.005786 0.605958 -0.036921 18 H 0.000004 0.004546 0.005779 -0.001579 -0.036921 0.598574 19 H 0.000003 -0.000002 0.000145 -0.000194 -0.006648 0.000629 20 H -0.000035 0.000065 0.007281 0.000151 -0.001192 0.005346 19 20 1 C -0.023075 -0.022636 2 C 0.006127 0.001858 3 C -0.000148 0.000054 4 C -0.000036 -0.000567 5 C 0.004018 -0.007461 6 C -0.031105 -0.037828 7 C 0.347129 0.352025 8 O 0.004084 0.000493 9 H -0.000137 -0.000202 10 H -0.000213 0.000049 11 H -0.000059 0.001263 12 H 0.000001 0.000022 13 H 0.000003 -0.000035 14 H -0.000002 0.000065 15 H 0.000145 0.007281 16 H -0.000194 0.000151 17 H -0.006648 -0.001192 18 H 0.000629 0.005346 19 H 0.567638 -0.026810 20 H -0.026810 0.567031 Mulliken atomic charges: 1 1 C 0.450470 2 C -0.353198 3 C -0.272353 4 C -0.261147 5 C -0.260017 6 C -0.268319 7 C -0.350255 8 O -0.447418 9 H 0.174354 10 H 0.162844 11 H 0.139431 12 H 0.154197 13 H 0.139666 14 H 0.134705 15 H 0.130954 16 H 0.131557 17 H 0.134409 18 H 0.140373 19 H 0.158655 20 H 0.161092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450470 2 C -0.016000 3 C 0.021275 4 C 0.013225 5 C 0.002493 6 C 0.006463 7 C -0.030508 8 O -0.447418 9 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744922 2 C -0.050966 3 C 0.110593 4 C 0.118863 5 C 0.122371 6 C 0.114410 7 C -0.047312 8 O -0.667274 9 H -0.016438 10 H -0.004312 11 H -0.035750 12 H -0.041278 13 H -0.055162 14 H -0.047357 15 H -0.050911 16 H -0.062825 17 H -0.058888 18 H -0.036070 19 H -0.029552 20 H -0.007065 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744922 2 C -0.071716 3 C 0.033565 4 C 0.016345 5 C 0.008635 6 C 0.019452 7 C -0.083930 8 O -0.667274 9 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1023.2439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0725 Y= 0.3557 Z= 0.0051 Tot= 3.0930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1510 YY= -47.2959 ZZ= -48.1739 XY= -0.1008 XZ= 0.0218 YZ= 0.2607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2774 YY= 4.5777 ZZ= 3.6997 XY= -0.1008 XZ= 0.0218 YZ= 0.2607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7548 YYY= 2.5358 ZZZ= 0.0567 XYY= 4.4850 XXY= 0.9385 XXZ= -0.0245 XZZ= 3.8730 YZZ= 0.2577 YYZ= -0.0493 XYZ= 0.1206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.6993 YYYY= -459.7125 ZZZZ= -117.5355 XXXY= -0.7067 XXXZ= 0.1840 YYYX= -0.7197 YYYZ= 0.1967 ZZZX= -0.0169 ZZZY= 2.2789 XXYY= -198.1299 XXZZ= -141.7133 YYZZ= -101.5099 XXYZ= -2.5266 YYXZ= 0.2334 ZZXY= -0.1140 N-N= 3.851250592841D+02 E-N=-1.580839101880D+03 KE= 3.458630720095D+02 Exact polarizability: 81.203 -0.015 74.060 -0.019 1.033 59.470 Approx polarizability: 112.801 -0.026 96.363 -0.027 1.972 91.657 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827744 0.001751607 0.000484776 2 6 0.000474562 -0.008615415 -0.014199555 3 6 -0.002498786 -0.007532641 0.012746366 4 6 0.007974448 -0.006053741 -0.010301462 5 6 0.007940983 0.006504331 0.010375799 6 6 -0.002376933 0.007790543 -0.012847595 7 6 0.000220797 0.008027680 0.013799652 8 8 -0.007695584 -0.001069535 -0.000130353 9 1 0.005234262 0.001232932 0.000540213 10 1 -0.000603421 -0.000896358 0.006627481 11 1 0.000585761 -0.000133421 -0.006617011 12 1 -0.000347916 0.005265936 -0.000619748 13 1 -0.005522598 0.002530442 -0.001348136 14 1 -0.000894109 0.001522435 0.006712055 15 1 -0.000786015 -0.001576903 -0.006878805 16 1 -0.005756026 -0.002701712 0.001511155 17 1 -0.000483475 -0.005943264 0.000607602 18 1 0.000615033 0.000331173 0.006555668 19 1 0.005479378 -0.001479224 -0.000446472 20 1 -0.000732616 0.001045136 -0.006571630 ------------------------------------------------------------------- Cartesian Forces: Max 0.014199555 RMS 0.005708087 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 385.1250592841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 385.1250592841 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) = -349.197379763 A.U. after 9 cycles Convg = 0.3515D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 144 NOA= 31 NOB= 31 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13116 -10.27130 -10.19088 -10.19002 -10.18915 Alpha occ. eigenvalues -- -10.18854 -10.18568 -10.18507 -1.02817 -0.82207 Alpha occ. eigenvalues -- -0.76955 -0.74297 -0.66317 -0.62548 -0.57391 Alpha occ. eigenvalues -- -0.52372 -0.47538 -0.47358 -0.44687 -0.43756 Alpha occ. eigenvalues -- -0.41433 -0.41359 -0.39507 -0.38709 -0.36231 Alpha occ. eigenvalues -- -0.35605 -0.33576 -0.32988 -0.32075 -0.31630 Alpha occ. eigenvalues -- -0.23420 Alpha virt. eigenvalues -- -0.00982 0.07571 0.10048 0.11881 0.12907 Alpha virt. eigenvalues -- 0.13348 0.15188 0.16682 0.17280 0.17869 Alpha virt. eigenvalues -- 0.18292 0.18350 0.19926 0.21932 0.22145 Alpha virt. eigenvalues -- 0.23140 0.24454 0.26940 0.29764 0.33876 Alpha virt. eigenvalues -- 0.34428 0.49475 0.51182 0.52542 0.52797 Alpha virt. eigenvalues -- 0.55818 0.56946 0.59643 0.60475 0.62171 Alpha virt. eigenvalues -- 0.64986 0.68484 0.68563 0.70696 0.71105 Alpha virt. eigenvalues -- 0.73869 0.74248 0.79044 0.79702 0.82727 Alpha virt. eigenvalues -- 0.84496 0.85758 0.87481 0.87542 0.88315 Alpha virt. eigenvalues -- 0.89656 0.93496 0.93818 0.94114 0.94704 Alpha virt. eigenvalues -- 0.97421 0.97542 0.99816 1.00464 1.04055 Alpha virt. eigenvalues -- 1.08419 1.11249 1.12474 1.18709 1.33756 Alpha virt. eigenvalues -- 1.37457 1.42076 1.44453 1.51011 1.53831 Alpha virt. eigenvalues -- 1.57254 1.61290 1.65405 1.68049 1.72163 Alpha virt. eigenvalues -- 1.76910 1.81556 1.81777 1.84293 1.86061 Alpha virt. eigenvalues -- 1.87873 1.89811 1.91706 1.92743 1.98434 Alpha virt. eigenvalues -- 1.98510 2.00316 2.03961 2.06573 2.07627 Alpha virt. eigenvalues -- 2.22673 2.25219 2.27114 2.32333 2.33632 Alpha virt. eigenvalues -- 2.34446 2.37258 2.37602 2.40925 2.44747 Alpha virt. eigenvalues -- 2.48311 2.56869 2.60482 2.60991 2.64069 Alpha virt. eigenvalues -- 2.66236 2.72956 2.74745 2.97843 2.99406 Alpha virt. eigenvalues -- 3.97370 4.06017 4.19842 4.24785 4.44400 Alpha virt. eigenvalues -- 4.54574 4.54962 4.61007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.473873 0.328272 -0.023843 -0.001186 -0.001094 -0.023508 2 C 0.328272 5.306377 0.321937 -0.037824 -0.001243 0.010722 3 C -0.023843 0.321937 5.032422 0.375886 -0.043769 -0.008275 4 C -0.001186 -0.037824 0.375886 4.991261 0.387088 -0.043994 5 C -0.001094 -0.001243 -0.043769 0.387088 4.988079 0.375688 6 C -0.023508 0.010722 -0.008275 -0.043994 0.375688 5.039184 7 C 0.330840 -0.130137 0.011113 -0.001207 -0.038015 0.321592 8 O 0.563177 -0.075063 0.001971 -0.000022 -0.000022 0.002035 9 H -0.023212 0.350087 -0.030335 0.003990 -0.000037 -0.000150 10 H -0.023403 0.349443 -0.037935 -0.007820 -0.000555 -0.000010 11 H -0.004746 -0.045790 0.379042 -0.039654 -0.005057 -0.001064 12 H 0.003106 -0.030397 0.370873 -0.032481 0.004605 0.000060 13 H -0.000038 0.004655 -0.034063 0.369555 -0.033866 0.005078 14 H -0.000208 -0.008285 -0.043210 0.371573 -0.039732 -0.005788 15 H -0.000217 -0.000095 -0.005446 -0.038649 0.376715 -0.042410 16 H -0.000037 -0.000131 0.005090 -0.034562 0.367382 -0.034945 17 H 0.003095 -0.000299 0.000055 0.004640 -0.031999 0.370921 18 H -0.005061 0.001398 -0.001063 -0.005402 -0.040423 0.374003 19 H -0.023472 0.006147 -0.000156 -0.000031 0.003965 -0.031289 20 H -0.022817 0.001830 0.000066 -0.000565 -0.007195 -0.037520 7 8 9 10 11 12 1 C 0.330840 0.563177 -0.023212 -0.023403 -0.004746 0.003106 2 C -0.130137 -0.075063 0.350087 0.349443 -0.045790 -0.030397 3 C 0.011113 0.001971 -0.030335 -0.037935 0.379042 0.370873 4 C -0.001207 -0.000022 0.003990 -0.007820 -0.039654 -0.032481 5 C -0.038015 -0.000022 -0.000037 -0.000555 -0.005057 0.004605 6 C 0.321592 0.002035 -0.000150 -0.000010 -0.001064 0.000060 7 C 5.298607 -0.074735 0.006044 0.001894 0.001353 -0.000300 8 O -0.074735 8.021253 0.003876 0.000538 0.000212 -0.000082 9 H 0.006044 0.003876 0.555495 -0.026855 0.000521 -0.006480 10 H 0.001894 0.000538 -0.026855 0.578009 0.005356 -0.001158 11 H 0.001353 0.000212 0.000521 0.005356 0.586826 -0.035017 12 H -0.000300 -0.000082 -0.006480 -0.001158 -0.035017 0.590709 13 H -0.000134 0.000001 -0.000186 0.000146 -0.001581 -0.005689 14 H -0.000089 -0.000004 0.000137 0.007525 0.005751 -0.001859 15 H -0.007663 -0.000004 -0.000002 0.000066 0.004405 -0.000007 16 H 0.004654 0.000001 0.000003 -0.000036 0.000010 -0.000188 17 H -0.029766 -0.000083 0.000001 0.000024 -0.000005 0.000003 18 H -0.046463 0.000213 -0.000061 0.001304 0.000158 -0.000005 19 H 0.349824 0.003714 -0.000137 -0.000213 -0.000058 0.000001 20 H 0.354440 0.000446 -0.000202 0.000049 0.001234 0.000022 13 14 15 16 17 18 1 C -0.000038 -0.000208 -0.000217 -0.000037 0.003095 -0.005061 2 C 0.004655 -0.008285 -0.000095 -0.000131 -0.000299 0.001398 3 C -0.034063 -0.043210 -0.005446 0.005090 0.000055 -0.001063 4 C 0.369555 0.371573 -0.038649 -0.034562 0.004640 -0.005402 5 C -0.033866 -0.039732 0.376715 0.367382 -0.031999 -0.040423 6 C 0.005078 -0.005788 -0.042410 -0.034945 0.370921 0.374003 7 C -0.000134 -0.000089 -0.007663 0.004654 -0.029766 -0.046463 8 O 0.000001 -0.000004 -0.000004 0.000001 -0.000083 0.000213 9 H -0.000186 0.000137 -0.000002 0.000003 0.000001 -0.000061 10 H 0.000146 0.007525 0.000066 -0.000036 0.000024 0.001304 11 H -0.001581 0.005751 0.004405 0.000010 -0.000005 0.000158 12 H -0.005689 -0.001859 -0.000007 -0.000188 0.000003 -0.000005 13 H 0.601218 -0.036723 -0.004443 -0.002843 -0.000185 0.000002 14 H -0.036723 0.620336 0.005819 -0.004490 -0.000015 0.004705 15 H -0.004443 0.005819 0.595370 -0.035559 -0.001917 0.005759 16 H -0.002843 -0.004490 -0.035559 0.610838 -0.005733 -0.001521 17 H -0.000185 -0.000015 -0.001917 -0.005733 0.591490 -0.036944 18 H 0.000002 0.004705 0.005759 -0.001521 -0.036944 0.611779 19 H 0.000003 -0.000002 0.000142 -0.000191 -0.006461 0.000659 20 H -0.000034 0.000065 0.007041 0.000154 -0.001250 0.005341 19 20 1 C -0.023472 -0.022817 2 C 0.006147 0.001830 3 C -0.000156 0.000066 4 C -0.000031 -0.000565 5 C 0.003965 -0.007195 6 C -0.031289 -0.037520 7 C 0.349824 0.354440 8 O 0.003714 0.000446 9 H -0.000137 -0.000202 10 H -0.000213 0.000049 11 H -0.000058 0.001234 12 H 0.000001 0.000022 13 H 0.000003 -0.000034 14 H -0.000002 0.000065 15 H 0.000142 0.007041 16 H -0.000191 0.000154 17 H -0.006461 -0.001250 18 H 0.000659 0.005341 19 H 0.557401 -0.025426 20 H -0.025426 0.554093 Mulliken atomic charges: 1 1 C 0.450478 2 C -0.351603 3 C -0.270360 4 C -0.260598 5 C -0.260515 6 C -0.270333 7 C -0.351852 8 O -0.447422 9 H 0.167502 10 H 0.153630 11 H 0.148104 12 H 0.144285 13 H 0.139127 14 H 0.124495 15 H 0.141097 16 H 0.132104 17 H 0.144428 18 H 0.131624 19 H 0.165579 20 H 0.170229 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450478 2 C -0.030471 3 C 0.022028 4 C 0.003025 5 C 0.012687 6 C 0.005719 7 C -0.016044 8 O -0.447422 9 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744929 2 C -0.047085 3 C 0.109976 4 C 0.122323 5 C 0.118962 6 C 0.114952 7 C -0.051154 8 O -0.667275 9 H -0.022900 10 H -0.011975 11 H -0.029566 12 H -0.049528 13 H -0.056511 14 H -0.055479 15 H -0.042845 16 H -0.061465 17 H -0.050531 18 H -0.042312 19 H -0.023038 20 H 0.000521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744929 2 C -0.081960 3 C 0.030883 4 C 0.010333 5 C 0.014652 6 C 0.022109 7 C -0.073671 8 O -0.667275 9 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1023.2426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0723 Y= -0.0050 Z= -0.2855 Tot= 3.0856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1504 YY= -47.2927 ZZ= -48.1759 XY= -0.0228 XZ= 0.1256 YZ= 0.2603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2774 YY= 4.5803 ZZ= 3.6971 XY= -0.0228 XZ= 0.1256 YZ= 0.2603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7544 YYY= 0.0435 ZZZ= -0.9218 XYY= 4.4845 XXY= 0.0398 XXZ= -0.6401 XZZ= 3.8741 YZZ= -0.0660 YYZ= -0.5453 XYZ= 0.1212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.6955 YYYY= -459.6675 ZZZZ= -117.5488 XXXY= -0.2378 XXXZ= 0.6860 YYYX= -0.1382 YYYZ= 0.1937 ZZZX= 0.4413 ZZZY= 2.2773 XXYY= -198.1218 XXZZ= -141.7160 YYZZ= -101.5116 XXYZ= -2.5281 YYXZ= 0.2378 ZZXY= -0.0304 N-N= 3.851250592841D+02 E-N=-1.580839114726D+03 KE= 3.458630302357D+02 Exact polarizability: 81.201 0.019 74.052 -0.033 1.033 59.473 Approx polarizability: 112.796 0.031 96.348 -0.033 1.972 91.661 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834213 -0.000377909 -0.000294200 2 6 0.000319981 -0.008166760 -0.014139628 3 6 -0.002441573 -0.007636103 0.012591741 4 6 0.007970672 -0.006302560 -0.010615343 5 6 0.007947138 0.006267344 0.010084615 6 6 -0.002443800 0.007661650 -0.013023888 7 6 0.000395331 0.008475768 0.013879788 8 8 -0.007695831 0.000073107 0.000575395 9 1 0.005353419 0.001341569 0.000366650 10 1 -0.000769484 -0.001040260 0.006785310 11 1 0.000561085 -0.000111901 -0.006329515 12 1 -0.000404286 0.005562345 -0.000725235 13 1 -0.005528535 0.002556610 -0.001475917 14 1 -0.000821701 0.001586655 0.007117851 15 1 -0.000860786 -0.001513715 -0.006493451 16 1 -0.005747512 -0.002669676 0.001383332 17 1 -0.000422540 -0.005611747 0.000503407 18 1 0.000642070 0.000355398 0.006866627 19 1 0.005349476 -0.001351469 -0.000622001 20 1 -0.000568911 0.000901655 -0.006435536 ------------------------------------------------------------------- Cartesian Forces: Max 0.014139628 RMS 0.005704943 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 385.1250592841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 385.1250592841 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) = -349.197379935 A.U. after 9 cycles Convg = 0.3307D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 144 NOA= 31 NOB= 31 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13116 -10.27130 -10.19089 -10.19002 -10.18915 Alpha occ. eigenvalues -- -10.18854 -10.18568 -10.18507 -1.02817 -0.82207 Alpha occ. eigenvalues -- -0.76955 -0.74297 -0.66317 -0.62548 -0.57391 Alpha occ. eigenvalues -- -0.52372 -0.47538 -0.47358 -0.44687 -0.43756 Alpha occ. eigenvalues -- -0.41433 -0.41359 -0.39507 -0.38709 -0.36231 Alpha occ. eigenvalues -- -0.35605 -0.33576 -0.32988 -0.32075 -0.31630 Alpha occ. eigenvalues -- -0.23420 Alpha virt. eigenvalues -- -0.00982 0.07571 0.10048 0.11881 0.12907 Alpha virt. eigenvalues -- 0.13348 0.15188 0.16682 0.17280 0.17869 Alpha virt. eigenvalues -- 0.18292 0.18350 0.19926 0.21932 0.22145 Alpha virt. eigenvalues -- 0.23140 0.24454 0.26940 0.29764 0.33876 Alpha virt. eigenvalues -- 0.34428 0.49475 0.51182 0.52542 0.52797 Alpha virt. eigenvalues -- 0.55818 0.56946 0.59643 0.60475 0.62171 Alpha virt. eigenvalues -- 0.64986 0.68484 0.68563 0.70696 0.71105 Alpha virt. eigenvalues -- 0.73869 0.74248 0.79044 0.79702 0.82727 Alpha virt. eigenvalues -- 0.84496 0.85758 0.87481 0.87542 0.88315 Alpha virt. eigenvalues -- 0.89656 0.93496 0.93817 0.94114 0.94704 Alpha virt. eigenvalues -- 0.97421 0.97542 0.99816 1.00464 1.04055 Alpha virt. eigenvalues -- 1.08419 1.11249 1.12474 1.18709 1.33756 Alpha virt. eigenvalues -- 1.37457 1.42076 1.44453 1.51011 1.53831 Alpha virt. eigenvalues -- 1.57254 1.61290 1.65405 1.68049 1.72163 Alpha virt. eigenvalues -- 1.76910 1.81556 1.81777 1.84293 1.86061 Alpha virt. eigenvalues -- 1.87873 1.89811 1.91706 1.92743 1.98433 Alpha virt. eigenvalues -- 1.98510 2.00316 2.03961 2.06573 2.07627 Alpha virt. eigenvalues -- 2.22673 2.25219 2.27114 2.32333 2.33632 Alpha virt. eigenvalues -- 2.34446 2.37258 2.37602 2.40925 2.44747 Alpha virt. eigenvalues -- 2.48312 2.56869 2.60482 2.60991 2.64069 Alpha virt. eigenvalues -- 2.66236 2.72956 2.74745 2.97843 2.99406 Alpha virt. eigenvalues -- 3.97370 4.06017 4.19842 4.24785 4.44400 Alpha virt. eigenvalues -- 4.54574 4.54962 4.61007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.473873 0.330853 -0.023511 -0.001094 -0.001186 -0.023840 2 C 0.330853 5.298579 0.321604 -0.038015 -0.001207 0.011114 3 C -0.023511 0.321604 5.039172 0.375687 -0.043991 -0.008275 4 C -0.001094 -0.038015 0.375687 4.988081 0.387088 -0.043772 5 C -0.001186 -0.001207 -0.043991 0.387088 4.991259 0.375887 6 C -0.023840 0.011114 -0.008275 -0.043772 0.375887 5.032433 7 C 0.328259 -0.130137 0.010721 -0.001243 -0.037824 0.321925 8 O 0.563177 -0.074727 0.002034 -0.000022 -0.000022 0.001972 9 H -0.023469 0.349823 -0.031288 0.003964 -0.000031 -0.000156 10 H -0.022819 0.354439 -0.037523 -0.007196 -0.000566 0.000065 11 H -0.005061 -0.046467 0.374004 -0.040421 -0.005402 -0.001063 12 H 0.003095 -0.029766 0.370925 -0.031997 0.004640 0.000055 13 H -0.000037 0.004655 -0.034945 0.367381 -0.034563 0.005091 14 H -0.000217 -0.007664 -0.042408 0.376715 -0.038650 -0.005447 15 H -0.000208 -0.000089 -0.005787 -0.039731 0.371573 -0.043212 16 H -0.000038 -0.000134 0.005078 -0.033865 0.369556 -0.034063 17 H 0.003106 -0.000300 0.000060 0.004605 -0.032483 0.370870 18 H -0.004746 0.001353 -0.001064 -0.005057 -0.039656 0.379041 19 H -0.023215 0.006044 -0.000150 -0.000037 0.003990 -0.030335 20 H -0.023402 0.001894 -0.000010 -0.000555 -0.007818 -0.037932 7 8 9 10 11 12 1 C 0.328259 0.563177 -0.023469 -0.022819 -0.005061 0.003095 2 C -0.130137 -0.074727 0.349823 0.354439 -0.046467 -0.029766 3 C 0.010721 0.002034 -0.031288 -0.037523 0.374004 0.370925 4 C -0.001243 -0.000022 0.003964 -0.007196 -0.040421 -0.031997 5 C -0.037824 -0.000022 -0.000031 -0.000566 -0.005402 0.004640 6 C 0.321925 0.001972 -0.000156 0.000065 -0.001063 0.000055 7 C 5.306402 -0.075070 0.006147 0.001830 0.001398 -0.000299 8 O -0.075070 8.021254 0.003714 0.000447 0.000213 -0.000083 9 H 0.006147 0.003714 0.557405 -0.025429 0.000660 -0.006462 10 H 0.001830 0.000447 -0.025429 0.554105 0.005341 -0.001249 11 H 0.001398 0.000213 0.000660 0.005341 0.611776 -0.036945 12 H -0.000299 -0.000083 -0.006462 -0.001249 -0.036945 0.591482 13 H -0.000131 0.000001 -0.000191 0.000154 -0.001521 -0.005733 14 H -0.000095 -0.000004 0.000142 0.007041 0.005758 -0.001917 15 H -0.008285 -0.000004 -0.000002 0.000065 0.004704 -0.000015 16 H 0.004655 0.000001 0.000003 -0.000034 0.000002 -0.000185 17 H -0.030397 -0.000082 0.000001 0.000022 -0.000005 0.000003 18 H -0.045786 0.000212 -0.000058 0.001235 0.000158 -0.000005 19 H 0.350089 0.003877 -0.000137 -0.000202 -0.000061 0.000001 20 H 0.349445 0.000537 -0.000213 0.000049 0.001303 0.000024 13 14 15 16 17 18 1 C -0.000037 -0.000217 -0.000208 -0.000038 0.003106 -0.004746 2 C 0.004655 -0.007664 -0.000089 -0.000134 -0.000300 0.001353 3 C -0.034945 -0.042408 -0.005787 0.005078 0.000060 -0.001064 4 C 0.367381 0.376715 -0.039731 -0.033865 0.004605 -0.005057 5 C -0.034563 -0.038650 0.371573 0.369556 -0.032483 -0.039656 6 C 0.005091 -0.005447 -0.043212 -0.034063 0.370870 0.379041 7 C -0.000131 -0.000095 -0.008285 0.004655 -0.030397 -0.045786 8 O 0.000001 -0.000004 -0.000004 0.000001 -0.000082 0.000212 9 H -0.000191 0.000142 -0.000002 0.000003 0.000001 -0.000058 10 H 0.000154 0.007041 0.000065 -0.000034 0.000022 0.001235 11 H -0.001521 0.005758 0.004704 0.000002 -0.000005 0.000158 12 H -0.005733 -0.001917 -0.000015 -0.000185 0.000003 -0.000005 13 H 0.610840 -0.035560 -0.004490 -0.002843 -0.000188 0.000010 14 H -0.035560 0.595369 0.005819 -0.004443 -0.000007 0.004405 15 H -0.004490 0.005819 0.620337 -0.036723 -0.001860 0.005751 16 H -0.002843 -0.004443 -0.036723 0.601217 -0.005689 -0.001581 17 H -0.000188 -0.000007 -0.001860 -0.005689 0.590718 -0.035016 18 H 0.000010 0.004405 0.005751 -0.001581 -0.035016 0.586828 19 H 0.000003 -0.000002 0.000137 -0.000186 -0.006480 0.000520 20 H -0.000036 0.000066 0.007524 0.000146 -0.001159 0.005356 19 20 1 C -0.023215 -0.023402 2 C 0.006044 0.001894 3 C -0.000150 -0.000010 4 C -0.000037 -0.000555 5 C 0.003990 -0.007818 6 C -0.030335 -0.037932 7 C 0.350089 0.349445 8 O 0.003877 0.000537 9 H -0.000137 -0.000213 10 H -0.000202 0.000049 11 H -0.000061 0.001303 12 H 0.000001 0.000024 13 H 0.000003 -0.000036 14 H -0.000002 0.000066 15 H 0.000137 0.007524 16 H -0.000186 0.000146 17 H -0.006480 -0.001159 18 H 0.000520 0.005356 19 H 0.555487 -0.026852 20 H -0.026852 0.577997 Mulliken atomic charges: 1 1 C 0.450479 2 C -0.351850 3 C -0.270334 4 C -0.260517 5 C -0.260595 6 C -0.270359 7 C -0.351605 8 O -0.447424 9 H 0.165575 10 H 0.170223 11 H 0.131628 12 H 0.144431 13 H 0.132104 14 H 0.141098 15 H 0.124495 16 H 0.139127 17 H 0.144282 18 H 0.148100 19 H 0.167509 20 H 0.153635 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450479 2 C -0.016051 3 C 0.005724 4 C 0.012684 5 C 0.003026 6 C 0.022023 7 C -0.030462 8 O -0.447424 9 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744929 2 C -0.051166 3 C 0.114956 4 C 0.118961 5 C 0.122325 6 C 0.109972 7 C -0.047073 8 O -0.667276 9 H -0.023040 10 H 0.000522 11 H -0.042309 12 H -0.050529 13 H -0.061466 14 H -0.042845 15 H -0.055479 16 H -0.056510 17 H -0.049530 18 H -0.029569 19 H -0.022895 20 H -0.011977 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744929 2 C -0.073684 3 C 0.022119 4 C 0.014650 5 C 0.010335 6 C 0.030873 7 C -0.081945 8 O -0.667276 9 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1023.2426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0724 Y= 0.0049 Z= 0.2858 Tot= 3.0856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1504 YY= -47.2927 ZZ= -48.1759 XY= 0.0226 XZ= -0.1250 YZ= 0.2603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2774 YY= 4.5803 ZZ= 3.6971 XY= 0.0226 XZ= -0.1250 YZ= 0.2603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7545 YYY= -0.0426 ZZZ= 0.9210 XYY= 4.4845 XXY= -0.0406 XXZ= 0.6425 XZZ= 3.8741 YZZ= 0.0657 YYZ= 0.5449 XYZ= 0.1212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.6957 YYYY= -459.6675 ZZZZ= -117.5488 XXXY= 0.2372 XXXZ= -0.6819 YYYX= 0.1382 YYYZ= 0.1937 ZZZX= -0.4438 ZZZY= 2.2773 XXYY= -198.1218 XXZZ= -141.7161 YYZZ= -101.5116 XXYZ= -2.5281 YYXZ= -0.2369 ZZXY= 0.0299 N-N= 3.851250592841D+02 E-N=-1.580839115860D+03 KE= 3.458630302950D+02 Exact polarizability: 81.201 -0.019 74.052 0.032 1.033 59.473 Approx polarizability: 112.796 -0.031 96.348 0.031 1.972 91.661 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834370 0.000386670 0.000292575 2 6 0.000399113 -0.008475349 -0.013877847 3 6 -0.002446305 -0.007666352 0.013026443 4 6 0.007945138 -0.006264600 -0.010088528 5 6 0.007972646 0.006305304 0.010611430 6 6 -0.002439071 0.007631452 -0.012589156 7 6 0.000316215 0.008167181 0.014141617 8 8 -0.007695722 -0.000068594 -0.000572723 9 1 0.005350952 0.001346562 0.000621259 10 1 -0.000568764 -0.000901757 0.006438173 11 1 0.000639047 -0.000356581 -0.006870438 12 1 -0.000422531 0.005610394 -0.000501369 13 1 -0.005748081 0.002671024 -0.001384453 14 1 -0.000859228 0.001514814 0.006493339 15 1 -0.000823211 -0.001585568 -0.007117973 16 1 -0.005528010 -0.002555281 0.001474823 17 1 -0.000404308 -0.005563714 0.000727262 18 1 0.000564167 0.000110718 0.006325667 19 1 0.005351871 -0.001346403 -0.000367405 20 1 -0.000769548 0.001040080 -0.006782694 ------------------------------------------------------------------- Cartesian Forces: Max 0.014141617 RMS 0.005704949 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= 9.7947653060D-05 Isotropic polarizability= 71.58 Bohr**3. 1 2 3 1 0.812022D+02 2 -0.496668D-04 0.740524D+02 3 -0.334582D-03 0.103343D+01 0.594707D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.2833132376D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.6034293970D-03 Max difference in off-diagonal hyperpolarizabilities= 3.5532829715D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.547662D+02 K= 2 block: 1 2 1 -0.409538D-02 2 0.805333D+01 0.734956D-02 K= 3 block: 1 2 3 1 0.269884D-02 2 0.101160D+02 0.389037D-02 3 -0.170962D+02 -0.324507D-02 -0.149238D-02 Full mass-weighted force constant matrix: Low frequencies --- -83.2535 -59.0628 0.0005 0.0006 0.0010 22.9874 Low frequencies --- 56.2820 110.0555 197.6446 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.3942852 14.3582056 50.5243226 Diagonal vibrational hyperpolarizability: -26.7103794 -0.0420386 0.0664909 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 -- -41.0133 106.1709 197.5615 Red. masses -- 3.1429 1.8467 1.8457 Frc consts -- 0.0031 0.0123 0.0424 IR Inten -- 3.6829 0.2155 0.5369 Raman Activ -- 0.1849 0.1352 0.0939 Depolar (P) -- 0.7500 0.6805 0.7500 Depolar (U) -- 0.8571 0.8099 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.05 2 6 0.03 0.07 -0.16 -0.03 -0.06 0.11 0.02 -0.01 -0.05 3 6 -0.04 -0.02 -0.07 0.06 -0.04 -0.04 -0.06 0.09 0.10 4 6 0.02 -0.02 0.10 -0.02 0.02 -0.11 -0.05 -0.04 -0.06 5 6 -0.02 -0.02 0.10 -0.02 -0.02 0.11 0.05 -0.04 -0.06 6 6 0.04 -0.02 -0.07 0.06 0.04 0.04 0.06 0.09 0.10 7 6 -0.03 0.07 -0.16 -0.03 0.06 -0.11 -0.02 -0.01 -0.05 8 8 0.00 -0.08 0.25 0.01 0.00 0.00 0.00 -0.07 0.04 9 1 0.02 0.04 -0.38 -0.04 -0.02 0.34 0.02 -0.03 -0.15 10 1 0.15 0.27 -0.13 -0.19 -0.24 0.07 0.15 0.04 -0.02 11 1 -0.13 -0.10 -0.06 0.16 -0.09 -0.01 -0.10 0.38 0.03 12 1 -0.07 -0.02 -0.13 0.08 -0.03 -0.11 -0.09 0.07 0.40 13 1 -0.04 -0.01 0.23 0.05 -0.04 -0.31 -0.02 -0.08 -0.16 14 1 0.18 -0.02 0.11 -0.18 0.20 -0.15 -0.20 -0.07 -0.06 15 1 -0.18 -0.02 0.11 -0.18 -0.20 0.15 0.20 -0.07 -0.06 16 1 0.04 -0.01 0.23 0.05 0.04 0.31 0.02 -0.08 -0.16 17 1 0.07 -0.02 -0.13 0.08 0.03 0.11 0.09 0.07 0.40 18 1 0.13 -0.10 -0.06 0.16 0.09 0.01 0.10 0.38 0.03 19 1 -0.02 0.04 -0.38 -0.04 0.02 -0.34 -0.02 -0.03 -0.15 20 1 -0.15 0.27 -0.13 -0.19 0.24 -0.07 -0.15 0.04 -0.02 4 5 6 A A A Frequencies -- 285.0572 285.6616 341.3177 Red. masses -- 2.1420 3.0242 2.4264 Frc consts -- 0.1025 0.1454 0.1665 IR Inten -- 0.0208 2.8963 0.0704 Raman Activ -- 0.8125 0.5897 1.1612 Depolar (P) -- 0.3652 0.7500 0.1296 Depolar (U) -- 0.5351 0.8571 0.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.07 0.10 -0.12 0.00 0.00 2 6 0.00 0.06 -0.03 0.12 0.15 0.05 -0.07 0.01 0.04 3 6 0.02 0.17 0.02 0.09 -0.05 0.04 0.04 0.04 -0.10 4 6 0.06 0.03 -0.10 0.06 -0.12 -0.06 0.15 -0.01 0.05 5 6 0.06 -0.03 0.10 -0.06 -0.12 -0.06 0.15 0.01 -0.05 6 6 0.02 -0.17 -0.02 -0.09 -0.05 0.04 0.04 -0.04 0.10 7 6 0.00 -0.06 0.03 -0.12 0.15 0.05 -0.07 -0.01 -0.04 8 8 -0.07 0.00 0.00 0.00 -0.04 -0.10 -0.13 0.00 0.00 9 1 0.08 -0.01 -0.04 0.11 0.12 -0.24 0.01 -0.02 0.23 10 1 0.01 0.08 -0.02 0.23 0.41 0.08 -0.25 -0.09 0.00 11 1 0.03 0.44 -0.04 0.19 -0.04 0.05 0.08 -0.07 -0.06 12 1 -0.05 0.14 0.29 -0.05 -0.08 0.00 0.02 0.04 -0.20 13 1 0.07 -0.10 -0.25 0.12 -0.04 -0.09 0.03 -0.02 0.30 14 1 -0.10 0.16 -0.13 0.00 -0.16 -0.06 0.39 -0.11 0.08 15 1 -0.10 -0.16 0.13 0.00 -0.16 -0.06 0.39 0.11 -0.08 16 1 0.07 0.10 0.25 -0.12 -0.04 -0.09 0.03 0.02 -0.30 17 1 -0.05 -0.14 -0.29 0.05 -0.08 0.00 0.02 -0.04 0.20 18 1 0.03 -0.44 0.04 -0.19 -0.04 0.05 0.08 0.07 0.06 19 1 0.08 0.01 0.05 -0.11 0.12 -0.24 0.01 0.02 -0.23 20 1 0.01 -0.09 0.02 -0.23 0.41 0.08 -0.25 0.09 0.00 7 8 9 A A A Frequencies -- 426.6939 462.5803 469.9992 Red. masses -- 1.6019 1.8806 3.2226 Frc consts -- 0.1718 0.2371 0.4194 IR Inten -- 0.2170 4.6265 8.0642 Raman Activ -- 0.7455 2.1081 1.4434 Depolar (P) -- 0.7500 0.4859 0.7500 Depolar (U) -- 0.8571 0.6541 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.11 0.00 0.00 0.00 -0.11 0.05 2 6 0.01 -0.02 -0.01 -0.03 -0.08 -0.08 0.05 -0.13 -0.06 3 6 0.05 0.04 -0.02 -0.06 0.05 -0.07 0.07 -0.05 0.05 4 6 0.11 -0.07 -0.02 -0.01 0.00 0.00 0.02 0.03 -0.01 5 6 -0.11 -0.07 -0.02 -0.01 0.00 0.00 -0.02 0.03 -0.01 6 6 -0.05 0.04 -0.02 -0.06 -0.05 0.07 -0.07 -0.05 0.05 7 6 -0.01 -0.02 -0.01 -0.03 0.08 0.08 -0.05 -0.13 -0.06 8 8 0.00 0.05 0.04 0.12 0.00 0.00 0.00 0.29 0.04 9 1 0.03 0.00 0.18 -0.09 0.03 0.26 0.15 -0.26 -0.39 10 1 -0.09 -0.17 -0.03 -0.23 -0.35 -0.13 0.25 0.20 0.00 11 1 0.06 0.28 -0.07 -0.17 0.26 -0.13 0.03 0.01 0.02 12 1 -0.03 0.02 0.22 -0.03 0.04 0.19 0.16 -0.04 0.11 13 1 0.03 0.07 0.27 -0.07 -0.01 0.13 0.08 0.07 -0.09 14 1 0.37 -0.22 0.02 0.13 -0.03 0.02 -0.06 0.06 -0.02 15 1 -0.37 -0.22 0.02 0.13 0.03 -0.02 0.06 0.06 -0.02 16 1 -0.03 0.07 0.27 -0.07 0.01 -0.13 -0.08 0.07 -0.09 17 1 0.03 0.02 0.22 -0.03 -0.04 -0.19 -0.16 -0.04 0.11 18 1 -0.06 0.28 -0.07 -0.17 -0.26 0.13 -0.03 0.01 0.03 19 1 -0.03 0.00 0.18 -0.09 -0.03 -0.25 -0.15 -0.26 -0.39 20 1 0.09 -0.17 -0.03 -0.23 0.35 0.13 -0.25 0.21 0.00 10 11 12 A A A Frequencies -- 542.6140 650.2660 775.5610 Red. masses -- 2.5096 3.5950 2.7358 Frc consts -- 0.4354 0.8956 0.9695 IR Inten -- 0.6102 1.0934 0.2410 Raman Activ -- 1.7475 13.8815 2.8944 Depolar (P) -- 0.7500 0.0863 0.2372 Depolar (U) -- 0.8571 0.1589 0.3835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.25 0.14 0.00 0.00 -0.06 0.00 0.00 2 6 -0.08 -0.02 0.03 -0.02 0.22 0.12 0.11 -0.05 -0.05 3 6 -0.07 0.06 -0.07 -0.06 0.14 -0.04 0.07 0.12 -0.02 4 6 -0.01 0.02 -0.02 -0.05 0.04 0.02 -0.14 0.12 0.06 5 6 0.01 0.02 -0.02 -0.05 -0.04 -0.02 -0.14 -0.12 -0.06 6 6 0.07 0.06 -0.07 -0.06 -0.14 0.04 0.07 -0.12 0.02 7 6 0.08 -0.02 0.03 -0.02 -0.22 -0.12 0.11 0.05 0.05 8 8 0.00 -0.03 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 9 1 0.01 -0.14 -0.22 -0.04 0.25 0.19 0.25 -0.13 0.15 10 1 -0.15 0.39 0.02 -0.11 0.17 0.09 0.06 -0.22 -0.07 11 1 -0.06 0.19 -0.10 0.06 -0.17 0.05 -0.01 -0.13 0.02 12 1 -0.03 0.06 0.09 -0.15 0.14 -0.38 0.27 0.17 -0.24 13 1 -0.12 0.03 0.23 -0.11 -0.02 0.07 -0.11 0.21 0.10 14 1 0.23 -0.09 0.01 -0.03 0.00 0.02 -0.10 0.03 0.08 15 1 -0.23 -0.09 0.01 -0.03 0.00 -0.02 -0.10 -0.03 -0.08 16 1 0.12 0.03 0.23 -0.11 0.02 -0.07 -0.11 -0.21 -0.10 17 1 0.03 0.06 0.09 -0.15 -0.14 0.38 0.27 -0.17 0.24 18 1 0.06 0.19 -0.10 0.06 0.17 -0.05 -0.01 0.13 -0.02 19 1 -0.01 -0.14 -0.22 -0.04 -0.25 -0.19 0.25 0.13 -0.15 20 1 0.15 0.39 0.02 -0.11 -0.17 -0.09 0.06 0.22 0.07 13 14 15 A A A Frequencies -- 787.7815 816.9389 852.4062 Red. masses -- 1.4401 1.4641 2.4109 Frc consts -- 0.5266 0.5757 1.0321 IR Inten -- 3.3775 2.7318 10.3711 Raman Activ -- 0.1660 2.4167 1.6979 Depolar (P) -- 0.7500 0.1305 0.7500 Depolar (U) -- 0.8571 0.2308 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.01 0.00 0.00 0.00 -0.09 0.04 2 6 0.02 0.01 -0.05 0.00 0.02 -0.07 0.13 0.01 0.00 3 6 0.03 -0.03 -0.05 -0.03 0.02 0.06 0.01 0.14 -0.07 4 6 0.04 -0.02 0.07 0.08 -0.02 0.06 -0.08 -0.08 0.05 5 6 -0.04 -0.02 0.07 0.08 0.02 -0.06 0.08 -0.08 0.05 6 6 -0.03 -0.03 -0.05 -0.03 -0.02 -0.06 -0.01 0.14 -0.07 7 6 -0.02 0.01 -0.05 0.00 -0.02 0.07 -0.13 0.01 0.00 8 8 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.05 0.00 9 1 0.02 0.04 0.15 -0.01 0.07 0.17 0.34 -0.13 0.21 10 1 -0.27 -0.01 -0.11 -0.06 -0.24 -0.09 -0.03 -0.10 -0.03 11 1 -0.15 0.20 -0.12 -0.20 -0.25 0.10 -0.02 -0.10 -0.02 12 1 -0.03 -0.06 0.24 -0.05 0.02 -0.18 0.00 0.15 -0.28 13 1 0.16 -0.10 -0.26 0.17 -0.16 -0.27 -0.15 -0.27 0.01 14 1 -0.18 0.31 0.00 -0.32 -0.01 0.03 -0.15 -0.10 0.05 15 1 0.18 0.31 0.00 -0.32 0.01 -0.03 0.15 -0.10 0.05 16 1 -0.16 -0.10 -0.26 0.17 0.16 0.27 0.15 -0.27 0.01 17 1 0.03 -0.06 0.24 -0.05 -0.02 0.18 0.00 0.15 -0.28 18 1 0.15 0.20 -0.12 -0.20 0.25 -0.10 0.02 -0.10 -0.02 19 1 -0.02 0.04 0.15 -0.01 -0.07 -0.17 -0.34 -0.13 0.21 20 1 0.27 -0.01 -0.11 -0.06 0.24 0.09 0.03 -0.10 -0.03 16 17 18 A A A Frequencies -- 902.7992 936.3946 983.6441 Red. masses -- 2.2984 2.5890 1.5202 Frc consts -- 1.1037 1.3375 0.8666 IR Inten -- 0.2173 15.8418 1.2803 Raman Activ -- 0.2865 0.3221 0.5549 Depolar (P) -- 0.5761 0.7500 0.7500 Depolar (U) -- 0.7311 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.11 0.11 0.00 0.03 -0.09 2 6 0.10 0.15 -0.03 0.14 -0.01 -0.03 0.00 -0.02 0.08 3 6 0.06 -0.09 -0.01 -0.02 -0.11 -0.01 0.02 -0.02 -0.08 4 6 -0.07 -0.07 0.00 -0.14 0.07 -0.05 -0.06 -0.01 0.03 5 6 -0.07 0.07 0.00 0.14 0.07 -0.05 0.06 -0.01 0.03 6 6 0.06 0.09 0.01 0.02 -0.11 -0.01 -0.02 -0.02 -0.08 7 6 0.10 -0.15 0.03 -0.14 -0.01 -0.03 -0.01 -0.02 0.08 8 8 -0.07 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 9 1 0.09 0.22 0.35 -0.02 0.16 0.15 -0.03 -0.02 -0.13 10 1 -0.21 -0.19 -0.10 -0.03 -0.14 -0.07 0.20 0.07 0.12 11 1 -0.01 0.18 -0.08 -0.17 0.12 -0.08 0.28 0.24 -0.11 12 1 -0.19 -0.16 0.23 0.21 -0.08 0.26 -0.02 -0.04 0.14 13 1 0.02 0.15 0.02 -0.26 0.11 0.24 -0.16 -0.23 0.04 14 1 0.00 -0.07 0.00 0.12 -0.19 0.01 0.13 0.36 -0.02 15 1 0.00 0.07 0.00 -0.12 -0.19 0.01 -0.13 0.36 -0.02 16 1 0.02 -0.15 -0.02 0.26 0.11 0.24 0.16 -0.23 0.04 17 1 -0.19 0.16 -0.23 -0.21 -0.08 0.26 0.02 -0.04 0.14 18 1 -0.01 -0.18 0.08 0.17 0.12 -0.08 -0.28 0.24 -0.11 19 1 0.09 -0.22 -0.35 0.02 0.16 0.15 0.03 -0.02 -0.13 20 1 -0.21 0.19 0.10 0.03 -0.14 -0.07 -0.21 0.07 0.12 19 20 21 A A A Frequencies -- 984.0187 1034.2945 1054.9181 Red. masses -- 1.9862 1.4512 2.1999 Frc consts -- 1.1331 0.9147 1.4424 IR Inten -- 0.4326 1.3787 3.5655 Raman Activ -- 5.9222 7.4333 7.3678 Depolar (P) -- 0.7480 0.3862 0.7500 Depolar (U) -- 0.8558 0.5572 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 2 6 -0.11 0.04 -0.04 0.04 -0.03 0.07 0.10 0.01 0.07 3 6 0.10 -0.04 0.03 0.00 0.00 -0.08 -0.16 -0.04 -0.02 4 6 0.00 0.11 0.07 0.00 -0.04 0.07 0.08 0.04 -0.04 5 6 0.00 -0.11 -0.07 0.00 0.04 -0.07 -0.08 0.04 -0.04 6 6 0.10 0.04 -0.03 0.00 0.00 0.08 0.16 -0.04 -0.02 7 6 -0.11 -0.04 0.04 0.04 0.03 -0.07 -0.10 0.01 0.07 8 8 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.01 9 1 -0.21 0.11 -0.05 0.21 -0.18 0.00 0.17 -0.04 0.09 10 1 -0.32 0.21 -0.08 -0.26 0.34 0.01 0.18 -0.12 0.08 11 1 -0.05 0.06 -0.01 -0.30 0.06 -0.13 -0.22 -0.03 -0.04 12 1 0.24 -0.01 0.16 0.05 0.00 0.10 -0.45 -0.09 -0.02 13 1 0.17 0.32 -0.07 0.04 -0.13 -0.12 0.12 0.12 -0.05 14 1 -0.09 0.11 0.06 -0.25 -0.05 0.05 0.13 0.21 -0.07 15 1 -0.09 -0.12 -0.06 -0.25 0.05 -0.05 -0.13 0.21 -0.07 16 1 0.17 -0.31 0.07 0.04 0.13 0.12 -0.12 0.12 -0.05 17 1 0.24 0.01 -0.16 0.05 0.00 -0.10 0.45 -0.09 -0.02 18 1 -0.05 -0.07 0.01 -0.30 -0.06 0.13 0.22 -0.03 -0.04 19 1 -0.21 -0.11 0.05 0.21 0.18 0.00 -0.17 -0.04 0.09 20 1 -0.32 -0.21 0.08 -0.26 -0.34 -0.01 -0.18 -0.12 0.08 22 23 24 A A A Frequencies -- 1102.5222 1149.3397 1164.2841 Red. masses -- 2.2528 2.2338 1.8571 Frc consts -- 1.6134 1.7386 1.4832 IR Inten -- 0.0016 28.2381 24.6345 Raman Activ -- 1.9800 0.5797 2.1922 Depolar (P) -- 0.6876 0.7500 0.7500 Depolar (U) -- 0.8149 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.17 0.19 0.00 0.17 -0.06 2 6 0.08 0.01 0.06 0.01 -0.09 -0.06 0.02 -0.08 0.08 3 6 -0.12 -0.06 -0.01 -0.05 0.06 0.01 -0.02 0.02 -0.07 4 6 0.07 0.15 -0.01 0.05 -0.03 0.00 0.04 -0.01 0.02 5 6 0.07 -0.15 0.01 -0.05 -0.03 0.00 -0.04 -0.01 0.02 6 6 -0.12 0.06 0.01 0.05 0.06 0.01 0.02 0.02 -0.07 7 6 0.08 -0.01 -0.06 -0.01 -0.09 -0.06 -0.02 -0.08 0.08 8 8 -0.03 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 0.01 9 1 0.06 0.02 0.05 -0.16 0.05 -0.06 0.05 -0.14 -0.13 10 1 0.11 -0.06 0.06 0.41 -0.33 0.02 0.03 0.21 0.09 11 1 -0.37 -0.02 -0.05 0.18 -0.07 0.07 -0.42 -0.03 -0.11 12 1 -0.16 -0.07 0.07 0.09 0.10 -0.12 0.23 0.07 0.04 13 1 0.13 0.27 -0.01 0.03 -0.13 -0.04 0.12 0.05 -0.08 14 1 0.19 0.35 -0.03 0.08 0.19 -0.04 -0.19 -0.24 0.04 15 1 0.19 -0.35 0.03 -0.08 0.19 -0.04 0.19 -0.24 0.04 16 1 0.13 -0.27 0.01 -0.03 -0.13 -0.04 -0.12 0.05 -0.08 17 1 -0.16 0.07 -0.07 -0.09 0.10 -0.12 -0.23 0.07 0.04 18 1 -0.37 0.02 0.05 -0.18 -0.07 0.07 0.42 -0.03 -0.11 19 1 0.06 -0.02 -0.05 0.16 0.05 -0.06 -0.05 -0.14 -0.13 20 1 0.11 0.06 -0.06 -0.41 -0.33 0.02 -0.03 0.21 0.09 25 26 27 A A A Frequencies -- 1200.1628 1209.1011 1271.4296 Red. masses -- 1.1216 1.5800 1.3175 Frc consts -- 0.9518 1.3609 1.2549 IR Inten -- 0.6506 0.0197 11.9966 Raman Activ -- 1.7628 4.5149 3.3546 Depolar (P) -- 0.7406 0.6820 0.7500 Depolar (U) -- 0.8510 0.8110 0.8571 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 0.13 0.02 2 6 0.04 0.02 0.01 0.03 -0.01 -0.03 -0.05 -0.01 -0.03 3 6 -0.01 -0.03 0.00 -0.01 0.01 0.10 0.01 -0.02 0.01 4 6 0.01 0.03 0.00 0.00 0.00 -0.12 -0.04 0.00 0.00 5 6 0.01 -0.03 0.00 0.00 0.00 0.12 0.04 0.00 0.00 6 6 -0.01 0.03 0.00 -0.01 -0.01 -0.10 -0.01 -0.02 0.01 7 6 0.04 -0.02 -0.01 0.03 0.01 0.03 0.05 -0.01 -0.03 8 8 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 9 1 -0.23 0.23 0.00 0.14 -0.09 0.08 0.45 -0.39 0.05 10 1 0.01 -0.02 0.01 -0.40 0.23 -0.11 -0.01 -0.01 -0.02 11 1 -0.10 0.02 -0.03 -0.22 -0.20 0.11 0.15 0.01 0.02 12 1 0.40 0.05 0.09 0.10 0.04 -0.06 -0.25 -0.08 0.01 13 1 -0.22 -0.39 0.06 -0.10 0.04 0.12 0.04 0.19 0.02 14 1 0.00 0.01 0.00 0.19 -0.17 -0.08 0.01 0.00 0.01 15 1 0.00 -0.01 0.00 0.19 0.17 0.08 -0.01 0.00 0.01 16 1 -0.22 0.39 -0.06 -0.10 -0.04 -0.12 -0.04 0.19 0.02 17 1 0.40 -0.05 -0.09 0.10 -0.04 0.06 0.25 -0.08 0.01 18 1 -0.10 -0.02 0.03 -0.22 0.20 -0.11 -0.15 0.01 0.02 19 1 -0.23 -0.23 0.00 0.14 0.09 -0.08 -0.45 -0.39 0.05 20 1 0.01 0.02 -0.01 -0.40 -0.23 0.11 0.01 -0.01 -0.02 28 29 30 A A A Frequencies -- 1282.9624 1293.3623 1339.0654 Red. masses -- 1.2963 1.1741 1.4513 Frc consts -- 1.2571 1.1572 1.5332 IR Inten -- 0.0914 4.5481 0.0028 Raman Activ -- 2.0806 21.0007 0.5676 Depolar (P) -- 0.7500 0.7409 0.7459 Depolar (U) -- 0.8571 0.8511 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.01 0.00 0.01 -0.03 0.10 -0.08 0.00 3 6 0.03 -0.01 -0.07 -0.02 -0.03 0.03 -0.04 0.03 0.00 4 6 -0.01 0.02 0.05 0.00 0.03 0.05 0.00 -0.02 0.02 5 6 0.01 0.02 0.05 0.00 -0.03 -0.05 0.00 0.02 -0.02 6 6 -0.03 -0.01 -0.07 -0.02 0.03 -0.03 -0.04 -0.03 0.00 7 6 0.03 0.03 0.01 0.00 -0.01 0.03 0.10 0.08 0.00 8 8 0.00 0.01 -0.01 0.02 0.00 0.00 -0.03 0.00 0.00 9 1 -0.10 0.07 -0.03 0.23 -0.17 0.07 -0.36 0.28 -0.06 10 1 0.33 -0.24 0.07 -0.18 0.07 -0.07 -0.28 0.18 -0.07 11 1 0.08 0.14 -0.10 0.32 0.02 0.07 0.30 0.02 0.05 12 1 -0.18 -0.06 0.04 -0.11 -0.05 0.03 -0.14 0.02 -0.09 13 1 0.10 0.17 -0.04 -0.15 -0.30 0.04 0.09 0.12 -0.02 14 1 -0.26 -0.33 0.09 0.07 0.36 0.01 -0.04 0.07 0.01 15 1 0.26 -0.33 0.09 0.07 -0.36 -0.01 -0.04 -0.07 -0.01 16 1 -0.10 0.17 -0.04 -0.15 0.30 -0.04 0.09 -0.12 0.02 17 1 0.18 -0.06 0.04 -0.11 0.05 -0.03 -0.14 -0.02 0.09 18 1 -0.08 0.14 -0.10 0.32 -0.02 -0.07 0.30 -0.02 -0.05 19 1 0.10 0.07 -0.03 0.23 0.17 -0.07 -0.36 -0.28 0.06 20 1 -0.33 -0.24 0.07 -0.18 -0.07 0.07 -0.28 -0.18 0.07 31 32 33 A A A Frequencies -- 1342.1710 1363.6426 1369.7102 Red. masses -- 1.3565 1.3924 1.3781 Frc consts -- 1.4397 1.5255 1.5233 IR Inten -- 5.3720 1.8952 5.1030 Raman Activ -- 14.1949 2.0065 3.5342 Depolar (P) -- 0.7500 0.7500 0.7495 Depolar (U) -- 0.8571 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.03 -0.02 0.01 0.00 0.00 2 6 -0.07 0.09 0.00 0.02 0.02 0.00 -0.01 -0.03 0.01 3 6 0.01 -0.02 0.00 -0.12 -0.02 -0.02 0.10 0.04 0.02 4 6 0.00 -0.01 -0.02 0.01 -0.03 0.02 -0.03 -0.05 0.01 5 6 0.00 -0.01 -0.02 -0.01 -0.03 0.02 -0.03 0.05 -0.01 6 6 -0.01 -0.02 0.00 0.12 -0.02 -0.02 0.10 -0.04 -0.02 7 6 0.07 0.09 0.00 -0.02 0.02 0.00 -0.01 0.03 -0.01 8 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 9 1 0.23 -0.14 0.07 0.10 -0.03 0.05 -0.17 0.09 -0.05 10 1 0.28 -0.21 0.07 -0.09 0.03 -0.02 0.04 0.03 0.02 11 1 -0.29 -0.03 -0.04 0.41 0.11 0.02 -0.37 -0.13 -0.01 12 1 0.38 0.05 0.09 0.42 0.09 0.01 -0.28 -0.04 -0.02 13 1 -0.03 -0.10 -0.02 0.16 0.23 -0.04 -0.10 -0.12 0.06 14 1 0.13 0.10 -0.03 -0.10 -0.03 0.02 0.15 0.38 -0.04 15 1 -0.13 0.10 -0.03 0.10 -0.03 0.02 0.15 -0.38 0.04 16 1 0.03 -0.10 -0.02 -0.16 0.23 -0.04 -0.10 0.13 -0.06 17 1 -0.38 0.05 0.09 -0.42 0.09 0.01 -0.28 0.04 0.02 18 1 0.30 -0.03 -0.04 -0.41 0.11 0.02 -0.37 0.13 0.01 19 1 -0.23 -0.14 0.07 -0.10 -0.03 0.05 -0.17 -0.09 0.05 20 1 -0.28 -0.21 0.07 0.09 0.03 -0.02 0.04 -0.03 -0.02 34 35 36 A A A Frequencies -- 1381.7090 1382.4358 1474.3282 Red. masses -- 1.4187 1.4345 1.0846 Frc consts -- 1.5958 1.6152 1.3890 IR Inten -- 4.1493 3.5116 1.9278 Raman Activ -- 3.5075 1.3160 16.1357 Depolar (P) -- 0.7496 0.7500 0.7291 Depolar (U) -- 0.8569 0.8571 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.02 -0.03 -0.04 3 6 0.05 -0.02 0.00 -0.03 -0.04 0.01 0.00 0.00 -0.01 4 6 0.02 0.12 -0.02 0.09 0.09 -0.01 -0.01 0.01 0.00 5 6 0.02 -0.12 0.02 -0.09 0.09 -0.01 -0.01 -0.01 0.00 6 6 0.05 0.02 0.00 0.03 -0.04 0.01 0.00 0.00 0.01 7 6 0.01 0.02 0.00 0.00 0.02 -0.01 -0.02 0.03 0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.06 0.02 -0.07 0.14 -0.10 0.00 -0.03 0.09 0.49 10 1 -0.04 -0.02 -0.01 -0.06 -0.03 -0.03 0.28 0.37 0.05 11 1 -0.01 0.06 -0.03 0.17 0.03 0.02 0.02 -0.03 0.01 12 1 -0.44 -0.12 -0.03 0.00 -0.03 0.06 -0.03 -0.01 0.05 13 1 -0.17 -0.20 0.06 -0.21 -0.51 0.04 0.01 -0.03 -0.07 14 1 -0.19 -0.38 0.05 -0.19 -0.25 0.03 0.06 -0.06 0.02 15 1 -0.19 0.38 -0.05 0.19 -0.25 0.03 0.06 0.06 -0.02 16 1 -0.17 0.20 -0.06 0.22 -0.51 0.04 0.01 0.03 0.07 17 1 -0.44 0.12 0.03 0.00 -0.04 0.06 -0.03 0.01 -0.05 18 1 -0.01 -0.06 0.03 -0.17 0.03 0.02 0.02 0.03 -0.01 19 1 -0.06 -0.02 0.07 -0.14 -0.10 0.00 -0.03 -0.09 -0.50 20 1 -0.04 0.02 0.01 0.07 -0.03 -0.03 0.29 -0.38 -0.05 37 38 39 A A A Frequencies -- 1475.6467 1497.0429 1499.2911 Red. masses -- 1.0800 1.0846 1.0877 Frc consts -- 1.3856 1.4321 1.4406 IR Inten -- 11.8642 5.2078 0.8782 Raman Activ -- 10.1519 10.0476 24.2296 Depolar (P) -- 0.7500 0.7500 0.7496 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.02 0.04 4 6 0.00 0.01 0.01 -0.04 0.03 0.03 -0.03 0.01 0.02 5 6 0.00 0.01 0.01 0.04 0.03 0.03 -0.03 -0.01 -0.02 6 6 0.01 -0.01 0.01 0.01 0.02 -0.02 0.01 0.02 -0.04 7 6 0.02 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.07 0.48 -0.01 0.00 -0.07 0.00 -0.01 -0.02 10 1 0.27 0.38 0.05 -0.06 -0.05 -0.01 -0.03 0.00 0.00 11 1 0.01 0.09 -0.02 0.08 -0.19 0.05 -0.08 0.34 -0.07 12 1 0.00 -0.01 -0.08 -0.02 0.00 0.19 0.01 0.01 -0.36 13 1 0.02 -0.06 -0.10 0.14 -0.11 -0.42 0.09 -0.11 -0.32 14 1 0.08 -0.07 0.02 0.39 -0.21 0.08 0.33 -0.10 0.05 15 1 -0.08 -0.07 0.02 -0.39 -0.21 0.08 0.33 0.10 -0.05 16 1 -0.02 -0.06 -0.10 -0.14 -0.11 -0.42 0.09 0.11 0.32 17 1 0.00 -0.01 -0.08 0.02 0.00 0.19 0.01 -0.01 0.36 18 1 -0.01 0.09 -0.02 -0.08 -0.19 0.05 -0.08 -0.34 0.07 19 1 0.01 0.07 0.48 0.01 0.00 -0.07 0.00 0.01 0.02 20 1 -0.27 0.38 0.05 0.06 -0.05 -0.01 -0.03 0.00 0.00 40 41 42 A A A Frequencies -- 1509.7611 1512.1115 1779.2476 Red. masses -- 1.0798 1.0897 11.3871 Frc consts -- 1.4501 1.4680 21.2391 IR Inten -- 15.2238 0.6031 180.7359 Raman Activ -- 1.6388 1.8460 10.1958 Depolar (P) -- 0.7500 0.3035 0.4908 Depolar (U) -- 0.8571 0.4657 0.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.77 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.05 0.00 0.00 3 6 0.00 -0.03 0.04 0.00 -0.03 0.03 -0.01 0.01 0.00 4 6 -0.01 0.01 0.01 0.03 -0.02 -0.02 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.03 0.02 0.02 0.00 0.00 0.00 6 6 0.00 -0.03 0.04 0.00 0.03 -0.03 -0.01 -0.01 0.00 7 6 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.05 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 9 1 0.01 -0.03 -0.12 0.01 0.00 0.09 0.19 -0.18 -0.06 10 1 -0.08 -0.09 -0.01 0.06 0.07 0.01 -0.05 0.01 -0.01 11 1 -0.09 0.43 -0.09 -0.07 0.33 -0.07 0.04 0.00 0.01 12 1 0.03 0.01 -0.45 0.05 0.01 -0.33 0.01 0.02 0.00 13 1 0.05 -0.07 -0.17 -0.09 0.09 0.32 0.01 0.01 0.00 14 1 0.16 -0.08 0.03 -0.31 0.15 -0.06 0.00 0.00 0.00 15 1 -0.16 -0.08 0.03 -0.31 -0.15 0.06 0.00 0.00 0.00 16 1 -0.05 -0.07 -0.17 -0.09 -0.09 -0.32 0.01 -0.01 0.00 17 1 -0.03 0.01 -0.45 0.05 -0.01 0.33 0.01 -0.02 0.00 18 1 0.09 0.43 -0.09 -0.07 -0.33 0.07 0.04 0.00 -0.01 19 1 -0.01 -0.03 -0.12 0.01 0.00 -0.09 0.19 0.18 0.06 20 1 0.08 -0.09 -0.01 0.06 -0.07 -0.01 -0.05 -0.01 0.01 43 44 45 A A A Frequencies -- 3115.8289 3120.2862 3122.1503 Red. masses -- 1.0605 1.0601 1.0630 Frc consts -- 6.0662 6.0811 6.1051 IR Inten -- 16.0431 15.1367 14.1263 Raman Activ -- 21.8242 66.0530 4.5778 Depolar (P) -- 0.7500 0.4734 0.7497 Depolar (U) -- 0.8571 0.6426 0.8569 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 0.00 -0.01 0.00 0.00 0.01 0.04 3 6 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 -0.03 4 6 -0.04 0.02 0.02 0.03 -0.02 -0.02 0.00 0.00 0.01 5 6 0.04 0.02 0.02 0.03 0.02 0.02 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 0.06 0.07 -0.01 -0.16 -0.19 0.04 10 1 -0.01 0.00 0.03 -0.01 0.00 0.06 0.11 0.02 -0.48 11 1 0.01 -0.02 -0.07 -0.03 0.06 0.23 -0.05 0.08 0.35 12 1 -0.04 0.18 0.01 0.08 -0.34 -0.03 0.04 -0.19 -0.02 13 1 0.44 -0.20 0.23 -0.30 0.14 -0.16 0.05 -0.02 0.02 14 1 0.01 -0.06 -0.41 -0.02 0.06 0.41 0.01 -0.01 -0.11 15 1 -0.01 -0.06 -0.41 -0.02 -0.06 -0.41 -0.01 -0.01 -0.11 16 1 -0.44 -0.20 0.23 -0.30 -0.14 0.16 -0.05 -0.02 0.02 17 1 0.04 0.18 0.01 0.08 0.35 0.03 -0.04 -0.18 -0.02 18 1 -0.01 -0.02 -0.07 -0.03 -0.06 -0.23 0.05 0.08 0.34 19 1 0.01 -0.01 0.00 0.06 -0.07 0.01 0.16 -0.20 0.05 20 1 0.01 0.00 0.03 -0.01 0.00 -0.06 -0.11 0.02 -0.49 46 47 48 A A A Frequencies -- 3122.2829 3124.4406 3127.7274 Red. masses -- 1.0612 1.0604 1.0631 Frc consts -- 6.0951 6.0991 6.1272 IR Inten -- 19.9936 38.8157 0.7231 Raman Activ -- 1.5570 32.9051 379.3247 Depolar (P) -- 0.2263 0.7500 0.0503 Depolar (U) -- 0.3691 0.8571 0.0957 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 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.03 3 6 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 -0.01 0.03 4 6 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 5 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 0.02 6 6 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 0.01 -0.03 7 6 -0.01 0.02 0.03 -0.01 0.02 0.02 0.00 0.01 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.19 0.23 -0.05 -0.17 -0.21 0.05 0.11 0.14 -0.03 10 1 -0.11 -0.02 0.46 0.07 0.02 -0.30 -0.09 -0.02 0.37 11 1 -0.03 0.05 0.18 0.05 -0.09 -0.34 0.06 -0.09 -0.38 12 1 0.04 -0.20 -0.02 -0.09 0.41 0.03 -0.06 0.26 0.02 13 1 0.11 -0.05 0.06 -0.04 0.02 -0.02 -0.08 0.04 -0.04 14 1 0.01 -0.05 -0.30 -0.01 0.02 0.16 -0.02 0.04 0.28 15 1 0.01 0.05 0.30 0.01 0.02 0.16 -0.02 -0.04 -0.28 16 1 0.11 0.05 -0.06 0.04 0.02 -0.02 -0.08 -0.04 0.04 17 1 0.04 0.21 0.02 0.08 0.41 0.03 -0.05 -0.26 -0.02 18 1 -0.03 -0.05 -0.19 -0.05 -0.09 -0.34 0.06 0.09 0.38 19 1 0.19 -0.23 0.05 0.17 -0.21 0.05 0.11 -0.14 0.03 20 1 -0.10 0.02 -0.45 -0.07 0.02 -0.30 -0.08 0.02 -0.37 49 50 51 A A A Frequencies -- 3159.4972 3165.4195 3169.4819 Red. masses -- 1.1018 1.1043 1.1055 Frc consts -- 6.4803 6.5193 6.5431 IR Inten -- 43.2254 35.5109 1.6068 Raman Activ -- 108.4116 42.3656 76.6879 Depolar (P) -- 0.4007 0.7500 0.6084 Depolar (U) -- 0.5721 0.8571 0.7566 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 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 0.01 -0.04 -0.03 0.01 -0.05 -0.04 4 6 -0.04 0.01 -0.05 0.02 -0.01 0.04 0.00 0.00 -0.01 5 6 -0.04 -0.01 0.05 -0.02 -0.01 0.04 0.00 0.00 0.02 6 6 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.01 0.05 0.04 7 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.06 -0.01 0.02 0.03 -0.01 -0.02 -0.03 0.00 10 1 0.01 0.00 -0.05 -0.02 0.00 0.08 -0.02 0.00 0.10 11 1 0.00 0.00 -0.01 -0.04 0.07 0.31 -0.07 0.11 0.48 12 1 0.03 -0.16 -0.01 -0.09 0.41 0.02 -0.09 0.45 0.02 13 1 0.48 -0.22 0.23 -0.29 0.14 -0.14 0.05 -0.02 0.02 14 1 -0.03 0.06 0.35 0.02 -0.05 -0.29 -0.01 0.02 0.15 15 1 -0.03 -0.06 -0.35 -0.02 -0.05 -0.29 -0.01 -0.02 -0.16 16 1 0.48 0.22 -0.23 0.29 0.14 -0.14 0.05 0.02 -0.02 17 1 0.03 0.16 0.01 0.09 0.41 0.02 -0.09 -0.45 -0.02 18 1 0.00 0.00 0.01 0.04 0.07 0.31 -0.07 -0.11 -0.48 19 1 0.05 -0.06 0.01 -0.02 0.03 -0.01 -0.02 0.03 0.00 20 1 0.01 0.00 0.05 0.02 0.00 0.08 -0.02 0.00 -0.10 52 53 54 A A A Frequencies -- 3174.1475 3177.2662 3179.9236 Red. masses -- 1.1022 1.1011 1.1035 Frc consts -- 6.5431 6.5492 6.5743 IR Inten -- 48.6140 5.7535 75.2587 Raman Activ -- 39.8488 137.3742 22.5105 Depolar (P) -- 0.7500 0.4424 0.7500 Depolar (U) -- 0.8571 0.6134 0.8571 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 0.03 0.03 -0.02 -0.04 -0.04 0.03 -0.03 -0.03 0.03 3 6 -0.01 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.03 4 6 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.03 5 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.03 6 6 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.03 7 6 -0.03 0.03 -0.02 -0.04 0.04 -0.03 0.03 -0.03 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.28 -0.35 0.06 0.38 0.46 -0.08 0.25 0.30 -0.05 10 1 -0.04 0.00 0.19 0.07 0.01 -0.33 0.06 0.01 -0.31 11 1 0.03 -0.05 -0.22 0.00 0.00 0.01 0.04 -0.07 -0.29 12 1 0.05 -0.23 -0.01 -0.03 0.12 0.01 0.02 -0.13 0.00 13 1 -0.18 0.09 -0.09 -0.04 0.02 -0.02 -0.17 0.08 -0.08 14 1 0.02 -0.05 -0.32 0.00 0.00 -0.03 0.02 -0.05 -0.30 15 1 -0.02 -0.05 -0.32 0.00 0.00 0.03 -0.02 -0.05 -0.30 16 1 0.18 0.09 -0.09 -0.04 -0.02 0.02 0.17 0.08 -0.08 17 1 -0.05 -0.23 -0.01 -0.03 -0.12 -0.01 -0.02 -0.12 0.00 18 1 -0.03 -0.05 -0.22 0.00 0.00 -0.01 -0.04 -0.07 -0.29 19 1 0.28 -0.34 0.06 0.38 -0.46 0.08 -0.25 0.30 -0.05 20 1 0.04 0.00 0.19 0.07 -0.01 0.33 -0.06 0.01 -0.31 ------------------- - 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 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Molecular mass: 112.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 581.981751040.562181479.63055 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 0.00379 Z 0.00000 -0.00379 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14883 0.08324 0.05854 Rotational constants (GHZ): 3.10103 1.73439 1.21972 1 imaginary frequencies ignored. Zero-point vibrational energy 474046.9 (Joules/Mol) 113.29994 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.76 284.25 410.13 411.00 491.08 (Kelvin) 613.92 665.55 676.22 780.70 935.59 1115.86 1133.44 1175.39 1226.42 1298.93 1347.26 1415.24 1415.78 1488.12 1517.79 1586.28 1653.64 1675.14 1726.76 1739.62 1829.30 1845.89 1860.86 1926.61 1931.08 1961.98 1970.71 1987.97 1989.01 2121.23 2123.12 2153.91 2157.14 2172.21 2175.59 2559.94 4482.98 4489.39 4492.07 4492.26 4495.37 4500.10 4545.81 4554.33 4560.17 4566.88 4571.37 4575.20 Zero-point correction= 0.180555 (Hartree/Particle) Thermal correction to Energy= 0.187801 Thermal correction to Enthalpy= 0.188745 Thermal correction to Gibbs Free Energy= 0.149169 Sum of electronic and zero-point Energies= -349.016719 Sum of electronic and thermal Energies= -349.009472 Sum of electronic and thermal Enthalpies= -349.008528 Sum of electronic and thermal Free Energies= -349.048105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.847 28.674 83.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.058 Rotational 0.889 2.981 28.285 Vibrational 116.070 22.712 14.953 Vibration 1 0.605 1.944 3.338 Vibration 2 0.637 1.843 2.156 Vibration 3 0.683 1.701 1.503 Vibration 4 0.683 1.700 1.500 Vibration 5 0.721 1.593 1.206 Vibration 6 0.788 1.412 0.870 Vibration 7 0.820 1.333 0.759 Vibration 8 0.827 1.317 0.738 Vibration 9 0.898 1.156 0.560 Q Log10(Q) Ln(Q) Total Bot 0.243948D-68 -68.612702 -157.986585 Total V=0 0.273295D+15 14.436632 33.241574 Vib (Bot) 0.154343D-81 -81.811512 -188.377968 Vib (Bot) 1 0.193062D+01 0.285697 0.657841 Vib (Bot) 2 0.101022D+01 0.004415 0.010166 Vib (Bot) 3 0.672655D+00 -0.172207 -0.396522 Vib (Bot) 4 0.671014D+00 -0.173268 -0.398965 Vib (Bot) 5 0.543570D+00 -0.264744 -0.609596 Vib (Bot) 6 0.409397D+00 -0.387855 -0.893070 Vib (Bot) 7 0.366908D+00 -0.435442 -1.002643 Vib (Bot) 8 0.358882D+00 -0.445048 -1.024761 Vib (Bot) 9 0.291262D+00 -0.535716 -1.233531 Vib (V=0) 0.172911D+02 1.237822 2.850190 Vib (V=0) 1 0.249431D+01 0.396951 0.914014 Vib (V=0) 2 0.162718D+01 0.211436 0.486850 Vib (V=0) 3 0.133813D+01 0.126499 0.291275 Vib (V=0) 4 0.133682D+01 0.126071 0.290290 Vib (V=0) 5 0.123856D+01 0.092917 0.213948 Vib (V=0) 6 0.114622D+01 0.059270 0.136473 Vib (V=0) 7 0.112018D+01 0.049287 0.113488 Vib (V=0) 8 0.111546D+01 0.047456 0.109271 Vib (V=0) 9 0.107865D+01 0.032880 0.075709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466443D+08 7.668799 17.658061 Rotational 0.338853D+06 5.530012 12.733323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583316 0.000427087 0.000418237 2 6 0.011123897 -0.005739591 -0.010426828 3 6 -0.005272486 0.013996119 -0.002166698 4 6 0.002870467 -0.008131833 -0.011634851 5 6 -0.013992395 -0.000063577 0.003732298 6 6 0.008683932 -0.011479399 0.004587831 7 6 -0.011622053 0.005374972 0.010074700 8 8 0.005377290 0.003960490 0.003823934 9 1 -0.004377046 -0.003085759 -0.001419249 10 1 -0.003797727 0.005419030 0.001074521 11 1 0.004107710 -0.004770402 -0.002044061 12 1 -0.000546354 -0.003016676 0.004727741 13 1 0.004324950 0.000596818 0.004646234 14 1 -0.004374797 0.004376968 0.003311388 15 1 0.005549171 -0.003512707 -0.002475956 16 1 0.003555307 0.005204158 0.000953466 17 1 0.001123157 0.003444303 -0.004317798 18 1 -0.004944673 0.004149911 0.001445446 19 1 -0.003101863 -0.002420709 -0.003900128 20 1 0.004730197 -0.004729205 -0.000410227 ------------------------------------------------------------------- Cartesian Forces: Max 0.013996119 RMS 0.005699409 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000583( 1) 0.000427( 21) 0.000418( 41) 2 C 0.011124( 2) -0.005740( 22) -0.010427( 42) 3 C -0.005272( 3) 0.013996( 23) -0.002167( 43) 4 C 0.002870( 4) -0.008132( 24) -0.011635( 44) 5 C -0.013992( 5) -0.000064( 25) 0.003732( 45) 6 C 0.008684( 6) -0.011479( 26) 0.004588( 46) 7 C -0.011622( 7) 0.005375( 27) 0.010075( 47) 8 O 0.005377( 8) 0.003960( 28) 0.003824( 48) 9 H -0.004377( 9) -0.003086( 29) -0.001419( 49) 10 H -0.003798( 10) 0.005419( 30) 0.001075( 50) 11 H 0.004108( 11) -0.004770( 31) -0.002044( 51) 12 H -0.000546( 12) -0.003017( 32) 0.004728( 52) 13 H 0.004325( 13) 0.000597( 33) 0.004646( 53) 14 H -0.004375( 14) 0.004377( 34) 0.003311( 54) 15 H 0.005549( 15) -0.003513( 35) -0.002476( 55) 16 H 0.003555( 16) 0.005204( 36) 0.000953( 56) 17 H 0.001123( 17) 0.003444( 37) -0.004318( 57) 18 H -0.004945( 18) 0.004150( 38) 0.001445( 58) 19 H -0.003102( 19) -0.002421( 39) -0.003900( 59) 20 H 0.004730( 20) -0.004729( 40) -0.000410( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.013996119 RMS 0.005699409 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 --- 0.00030 0.00079 0.00278 0.00528 0.00935 Eigenvalues --- 0.01196 0.01292 0.02616 0.03203 0.04166 Eigenvalues --- 0.04322 0.04432 0.04681 0.04904 0.04915 Eigenvalues --- 0.05170 0.05370 0.05943 0.06483 0.06504 Eigenvalues --- 0.06856 0.07513 0.08921 0.09280 0.09770 Eigenvalues --- 0.11149 0.13006 0.13413 0.16256 0.17628 Eigenvalues --- 0.17975 0.18300 0.20822 0.23706 0.28811 Eigenvalues --- 0.33150 0.35795 0.46670 0.47323 0.57463 Eigenvalues --- 0.59910 0.64390 0.67434 0.75977 0.76294 Eigenvalues --- 0.76675 0.78111 0.85278 0.85885 0.87397 Eigenvalues --- 0.90224 0.91273 0.95886 1.60933 Quadratic step=6.469D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.654D-03. Angle between NR and scaled steps= 26.06 degrees. Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- first point. TrRot= 0.002246 0.001657 0.001597 -0.934863 0.001094 0.935487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92505 0.00058 0.00000 0.01503 0.01728 -1.90777 Y1 -1.41751 0.00043 0.00000 0.01108 0.01274 -1.40478 Z1 -1.36779 0.00042 0.00000 0.01068 0.01228 -1.35552 X2 -1.91986 0.01112 0.00000 0.03560 0.03973 -1.88013 Y2 -1.37551 -0.00574 0.00000 -0.04741 -0.04828 -1.42379 Z2 1.55970 -0.01043 0.00000 -0.03438 -0.03281 1.52688 X3 0.71702 -0.00527 0.00000 -0.00435 0.00059 0.71761 Y3 -1.37614 0.01400 0.00000 0.01903 0.01863 -1.35750 Z3 2.82193 -0.00217 0.00000 0.02003 0.01996 2.84189 X4 1.94953 0.00287 0.00000 0.00121 0.00461 1.95414 Y4 1.26601 -0.00813 0.00000 -0.00087 -0.00063 1.26538 Z4 3.00075 -0.01163 0.00000 -0.01011 -0.00867 2.99209 X5 2.94912 -0.01399 0.00000 -0.00767 -0.00656 2.94255 Y5 2.34104 -0.00006 0.00000 -0.00392 -0.00085 2.34019 Z5 0.47984 0.00373 0.00000 0.00550 0.00725 0.48708 X6 0.95247 0.00868 0.00000 0.02766 0.02721 0.97969 Y6 2.60549 -0.01148 0.00000 -0.00183 0.00188 2.60738 Z6 -1.63566 0.00459 0.00000 -0.00345 -0.00019 -1.63585 X7 0.13717 -0.01162 0.00000 -0.05878 -0.05842 0.07875 Y7 0.06304 0.00537 0.00000 0.03036 0.03453 0.09757 Z7 -2.82626 0.01007 0.00000 0.01788 0.01950 -2.80676 X8 -3.53657 0.00538 0.00000 0.01767 0.01991 -3.51665 Y8 -2.60435 0.00396 0.00000 0.01302 0.01468 -2.58967 Z8 -2.51292 0.00382 0.00000 0.01259 0.01419 -2.49873 X9 -2.98112 -0.00438 0.00000 0.02184 0.02738 -2.95374 Y9 -3.02400 -0.00309 0.00000 -0.07463 -0.07666 -3.10066 Z9 2.17878 -0.00142 0.00000 -0.08969 -0.08890 2.08988 X10 -2.97144 -0.00380 0.00000 -0.03265 -0.02913 -3.00058 Y10 0.27974 0.00542 0.00000 -0.06441 -0.06653 0.21321 Z10 2.18698 0.00107 0.00000 -0.02989 -0.02616 2.16082 X11 1.97262 0.00411 0.00000 0.03486 0.04005 2.01268 Y11 -2.67441 -0.00477 0.00000 -0.03262 -0.03141 -2.70582 Z11 1.83834 -0.00204 0.00000 0.09585 0.09376 1.93210 X12 0.49368 -0.00055 0.00000 -0.05125 -0.04462 0.44906 Y12 -2.09645 -0.00302 0.00000 0.04465 0.04238 -2.05407 Z12 4.73506 0.00473 0.00000 0.04179 0.04129 4.77635 X13 3.52885 0.00432 0.00000 0.00321 0.00754 3.53639 Y13 1.15749 0.00060 0.00000 0.01959 0.01964 1.17713 Z13 4.31411 0.00465 0.00000 0.01697 0.01731 4.33142 X14 0.58818 -0.00437 0.00000 -0.00809 -0.00499 0.58319 Y14 2.57995 0.00438 0.00000 0.01645 0.01512 2.59507 Z14 3.80760 0.00331 0.00000 0.00164 0.00514 3.81274 X15 4.48572 0.00555 0.00000 0.01315 0.01455 4.50027 Y15 1.15615 -0.00351 0.00000 -0.01277 -0.00813 1.14802 Z15 -0.20250 -0.00248 0.00000 0.00194 0.00162 -0.20088 X16 3.74654 0.00356 0.00000 0.02585 0.02603 3.77256 Y16 4.19959 0.00520 0.00000 0.00171 0.00497 4.20456 Z16 0.85516 0.00095 0.00000 0.00363 0.00648 0.86164 X17 1.76753 0.00112 0.00000 0.06219 0.06006 1.82759 Y17 3.76145 0.00344 0.00000 -0.03640 -0.03082 3.73063 Z17 -3.12840 -0.00432 0.00000 -0.03391 -0.03022 -3.15862 X18 -0.69311 -0.00494 0.00000 0.04219 0.04149 -0.65161 Y18 3.61667 0.00415 0.00000 0.08931 0.09142 3.70808 Z18 -0.92916 0.00145 0.00000 -0.04101 -0.03573 -0.96489 X19 -0.59489 -0.00310 0.00000 -0.11631 -0.11736 -0.71225 Y19 0.39134 -0.00242 0.00000 0.00497 0.01031 0.40165 Z19 -4.71924 -0.00390 0.00000 0.02238 0.02479 -4.69444 X20 1.78759 0.00473 0.00000 -0.06632 -0.06535 1.72224 Y20 -1.15124 -0.00473 0.00000 -0.00844 -0.00301 -1.15425 Z20 -3.02835 -0.00041 0.00000 -0.04035 -0.04089 -3.06924 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 04:59:29 2010.