Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4316. 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; ----------- Acetanilide ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41537 0.02849 0.00009 C 1.81936 0.00795 0.00039 C 2.54376 1.19673 0.00032 C 1.88029 2.42486 -0.00005 C 0.48496 2.44254 -0.00034 C -0.25653 1.26083 -0.00028 H 2.34441 -0.94587 0.00068 H 3.62989 1.15931 0.00056 H 2.44338 3.3537 -0.0001 H -0.0447 3.39171 -0.00063 H -1.3371 1.27714 -0.00051 N -0.24929 -1.21726 0.00019 H 0.36268 -2.02271 0.00047 C -1.60285 -1.48696 -0.00009 O -2.47293 -0.62922 -0.00038 C -1.92432 -2.97741 0.00011 H -3.00843 -3.09451 0.00033 H -1.51078 -3.47311 0.88663 H -1.51115 -3.4732 -0.88655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415373 0.028493 0.000085 2 6 0 1.819364 0.007945 0.000388 3 6 0 2.543762 1.196730 0.000323 4 6 0 1.880289 2.424858 -0.000049 5 6 0 0.484959 2.442539 -0.000342 6 6 0 -0.256532 1.260834 -0.000280 7 1 0 2.344414 -0.945871 0.000678 8 1 0 3.629894 1.159307 0.000560 9 1 0 2.443377 3.353703 -0.000104 10 1 0 -0.044700 3.391708 -0.000630 11 1 0 -1.337095 1.277141 -0.000512 12 7 0 -0.249291 -1.217260 0.000188 13 1 0 0.362680 -2.022712 0.000471 14 6 0 -1.602845 -1.486965 -0.000091 15 8 0 -2.472931 -0.629220 -0.000379 16 6 0 -1.924323 -2.977412 0.000105 17 1 0 -3.008434 -3.094508 0.000327 18 1 0 -1.510780 -3.473112 0.886631 19 1 0 -1.511153 -3.473200 -0.886546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404141 0.000000 3 C 2.427924 1.392107 0.000000 4 C 2.808655 2.417680 1.395885 0.000000 5 C 2.415049 2.776308 2.406389 1.395442 0.000000 6 C 1.403610 2.424680 2.801027 2.433301 1.395076 7 H 2.161153 1.088780 2.151854 3.402532 3.865086 8 H 3.407622 2.145613 1.086777 2.159337 3.396660 9 H 3.894846 3.403452 2.159308 1.086196 2.160005 10 H 3.394538 3.863236 3.393828 2.154155 1.086951 11 H 2.151806 3.402072 3.881690 3.415964 2.162876 12 N 1.411977 2.404259 3.691679 4.219021 3.732728 13 H 2.051882 2.499099 3.888692 4.699364 4.466926 14 C 2.523850 3.734471 4.939288 5.237803 4.449711 15 O 2.962243 4.339328 5.338661 5.317698 4.264366 16 C 3.809153 4.788272 6.114511 6.607541 5.931316 17 H 4.634177 5.738715 7.017236 7.373128 6.546961 18 H 4.093563 4.898269 6.247581 6.860874 6.305920 19 H 4.093833 4.898711 6.247969 6.861111 6.306012 6 7 8 9 10 6 C 0.000000 7 H 3.410933 0.000000 8 H 3.887752 2.466624 0.000000 9 H 3.416081 4.300712 2.494634 0.000000 10 H 2.141378 4.952016 4.299565 2.488368 0.000000 11 H 1.080687 4.300615 4.968387 4.313245 2.478241 12 N 2.478105 2.607865 4.549302 5.305108 4.613507 13 H 3.341422 2.255406 4.560694 5.764993 5.429725 14 C 3.059895 3.984173 5.863814 6.309040 5.121452 15 O 2.912856 4.827740 6.359505 6.327224 4.697251 16 C 4.554586 4.727502 6.925444 7.691543 6.640684 17 H 5.151890 5.767983 7.884310 8.444032 7.131250 18 H 4.976946 4.694079 6.976457 7.938958 7.075477 19 H 4.977009 4.694673 6.976922 7.939187 7.075471 11 12 13 14 15 11 H 0.000000 12 N 2.721279 0.000000 13 H 3.711910 1.011565 0.000000 14 C 2.776852 1.380163 2.037233 0.000000 15 O 2.219085 2.300079 3.159511 1.221792 0.000000 16 C 4.294888 2.429787 2.478273 1.524723 2.411426 17 H 4.680246 3.337204 3.537395 2.135387 2.522778 18 H 4.835504 2.732398 2.529583 2.177046 3.130534 19 H 4.835400 2.732738 2.530211 2.177002 3.130260 16 17 18 19 16 C 0.000000 17 H 1.090417 0.000000 18 H 1.096660 1.780967 0.000000 19 H 1.096661 1.780955 1.773177 0.000000 Stoichiometry C8H9NO Framework group C1[X(C8H9NO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302164 -0.286433 0.000085 2 6 0 1.237493 -1.333701 0.000388 3 6 0 2.602849 -1.062104 0.000323 4 6 0 3.057622 0.257621 -0.000049 5 6 0 2.126047 1.296575 -0.000342 6 6 0 0.754330 1.042351 -0.000280 7 1 0 0.890910 -2.365846 0.000678 8 1 0 3.310578 -1.886848 0.000560 9 1 0 4.122458 0.471975 -0.000104 10 1 0 2.466089 2.328967 -0.000630 11 1 0 0.034830 1.848702 -0.000512 12 7 0 -1.064684 -0.640560 0.000188 13 1 0 -1.243226 -1.636243 0.000471 14 6 0 -2.179499 0.173096 -0.000091 15 8 0 -2.137203 1.394155 -0.000379 16 6 0 -3.494120 -0.599271 0.000105 17 1 0 -4.314210 0.119381 0.000327 18 1 0 -3.579009 -1.239217 0.886631 19 1 0 -3.579326 -1.239001 -0.886546 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6928102 0.7781606 0.6453244 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.571007302032 -0.541279478183 0.000161239326 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 0.571007302032 -0.541279478183 0.000161239326 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 0.571007302032 -0.541279478183 0.000161239326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.571007302032 -0.541279478183 0.000161239326 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.338522501072 -2.520330060911 0.000733561575 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 2.338522501072 -2.520330060911 0.000733561575 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 2.338522501072 -2.520330060911 0.000733561575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.338522501072 -2.520330060911 0.000733561575 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.918671080780 -2.007085865642 0.000610444443 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 4.918671080780 -2.007085865642 0.000610444443 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 4.918671080780 -2.007085865642 0.000610444443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.918671080780 -2.007085865642 0.000610444443 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.778068506392 0.486833927497 -0.000091796326 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 5.778068506392 0.486833927497 -0.000091796326 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 5.778068506392 0.486833927497 -0.000091796326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.778068506392 0.486833927497 -0.000091796326 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.017646428965 2.450172345342 -0.000646645601 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 4.017646428965 2.450172345342 -0.000646645601 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 4.017646428965 2.450172345342 -0.000646645601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.017646428965 2.450172345342 -0.000646645601 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.425477741337 1.969758164032 -0.000529929709 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 1.425477741337 1.969758164032 -0.000529929709 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 1.425477741337 1.969758164032 -0.000529929709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.425477741337 1.969758164032 -0.000529929709 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.683575868045 -4.470800660171 0.001280405251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.683575868045 -4.470800660171 0.001280405251 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 6.256085656147 -3.565626597725 0.001058944712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 6.256085656147 -3.565626597725 0.001058944712 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 7.790315952288 0.891903379703 -0.000197095079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 7.790315952288 0.891903379703 -0.000197095079 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.660233304350 4.401109906114 -0.001190075638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.660233304350 4.401109906114 -0.001190075638 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.065818619228 3.493541088288 -0.000967977335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.065818619228 3.493541088288 -0.000967977335 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 35 S 6 bf 101 - 101 -2.011960833047 -1.210482900362 0.000355224646 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 36 SP 3 bf 102 - 105 -2.011960833047 -1.210482900362 0.000355224646 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 37 SP 1 bf 106 - 109 -2.011960833047 -1.210482900362 0.000355224646 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 38 D 1 bf 110 - 115 -2.011960833047 -1.210482900362 0.000355224646 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.349356365976 -3.092051867705 0.000890558151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.349356365976 -3.092051867705 0.000890558151 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -4.118656101376 0.327104343373 -0.000171429764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -4.118656101376 0.327104343373 -0.000171429764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -4.118656101376 0.327104343373 -0.000171429764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -4.118656101376 0.327104343373 -0.000171429764 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 45 S 6 bf 133 - 133 -4.038727702487 2.634571782229 -0.000715945071 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 O15 Shell 46 SP 3 bf 134 - 137 -4.038727702487 2.634571782229 -0.000715945071 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 O15 Shell 47 SP 1 bf 138 - 141 -4.038727702487 2.634571782229 -0.000715945071 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 48 D 1 bf 142 - 147 -4.038727702487 2.634571782229 -0.000715945071 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -6.602930465712 -1.132458891250 0.000199309370 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 C16 Shell 50 SP 3 bf 149 - 152 -6.602930465712 -1.132458891250 0.000199309370 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 C16 Shell 51 SP 1 bf 153 - 156 -6.602930465712 -1.132458891250 0.000199309370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -6.602930465712 -1.132458891250 0.000199309370 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -8.152675287162 0.225597795180 0.000618326850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -8.152675287162 0.225597795180 0.000618326850 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -6.763345913228 -2.341780895715 1.675489344230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -6.763345913228 -2.341780895715 1.675489344230 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -6.763946343409 -2.341373008813 -1.675329962985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -6.763946343409 -2.341373008813 -1.675329962985 0.1612777588D+00 0.1000000000D+01 There are 168 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9163439879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -440.265159558 A.U. after 15 cycles Convg = 0.4917D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 168 NOA= 36 NOB= 36 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 42 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 332 with in-core refinement. Isotropic polarizability for W= 0.000000 90.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12030 -14.37753 -10.29721 -10.23572 -10.19766 Alpha occ. eigenvalues -- -10.19226 -10.19097 -10.18696 -10.18355 -10.18009 Alpha occ. eigenvalues -- -1.03888 -0.94185 -0.84441 -0.76318 -0.74397 Alpha occ. eigenvalues -- -0.72113 -0.63018 -0.61217 -0.56716 -0.53590 Alpha occ. eigenvalues -- -0.49101 -0.48106 -0.45621 -0.43772 -0.43628 Alpha occ. eigenvalues -- -0.41858 -0.40738 -0.40252 -0.39684 -0.35983 Alpha occ. eigenvalues -- -0.35651 -0.34396 -0.30469 -0.25289 -0.24851 Alpha occ. eigenvalues -- -0.21776 Alpha virt. eigenvalues -- -0.00882 0.00168 0.04407 0.06645 0.09644 Alpha virt. eigenvalues -- 0.12112 0.14498 0.15742 0.16012 0.16672 Alpha virt. eigenvalues -- 0.18004 0.18558 0.20103 0.21794 0.25441 Alpha virt. eigenvalues -- 0.29514 0.30466 0.32322 0.33768 0.35310 Alpha virt. eigenvalues -- 0.38945 0.48303 0.51465 0.51494 0.53514 Alpha virt. eigenvalues -- 0.53660 0.55147 0.56371 0.57672 0.58853 Alpha virt. eigenvalues -- 0.59547 0.59698 0.60350 0.61679 0.62217 Alpha virt. eigenvalues -- 0.63593 0.64222 0.66771 0.67055 0.70725 Alpha virt. eigenvalues -- 0.73258 0.76542 0.81138 0.82032 0.82861 Alpha virt. eigenvalues -- 0.84068 0.85393 0.85929 0.85970 0.87631 Alpha virt. eigenvalues -- 0.89318 0.91226 0.94077 0.95127 0.95439 Alpha virt. eigenvalues -- 0.96650 1.02079 1.02537 1.03555 1.08703 Alpha virt. eigenvalues -- 1.12366 1.16544 1.17939 1.25166 1.25859 Alpha virt. eigenvalues -- 1.29192 1.30233 1.37002 1.37778 1.38696 Alpha virt. eigenvalues -- 1.43078 1.45376 1.46401 1.49215 1.50336 Alpha virt. eigenvalues -- 1.51568 1.52737 1.57166 1.65600 1.74649 Alpha virt. eigenvalues -- 1.78528 1.80337 1.81303 1.82786 1.84720 Alpha virt. eigenvalues -- 1.88448 1.88589 1.91986 1.94828 1.96749 Alpha virt. eigenvalues -- 1.98306 2.04150 2.05399 2.09837 2.12824 Alpha virt. eigenvalues -- 2.14558 2.15120 2.16752 2.19798 2.23508 Alpha virt. eigenvalues -- 2.29305 2.31223 2.33504 2.35088 2.37535 Alpha virt. eigenvalues -- 2.43486 2.43707 2.53423 2.59344 2.62495 Alpha virt. eigenvalues -- 2.64521 2.67699 2.69417 2.73875 2.75417 Alpha virt. eigenvalues -- 2.77744 2.82736 2.93950 2.96842 3.02121 Alpha virt. eigenvalues -- 3.28561 3.42883 4.02894 4.08850 4.09894 Alpha virt. eigenvalues -- 4.11869 4.14802 4.20284 4.33271 4.35865 Alpha virt. eigenvalues -- 4.48404 4.71991 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.12030 -14.37753 -10.29721 -10.23572 -10.19766 1 1 C 1S -0.00003 0.00003 0.00000 0.99287 -0.00003 2 2S -0.00012 0.00018 -0.00007 0.04935 -0.00006 3 2PX 0.00010 -0.00029 -0.00002 -0.00066 0.00000 4 2PY 0.00002 -0.00007 -0.00015 -0.00017 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00034 -0.00088 0.00094 -0.01763 0.00068 7 3PX 0.00102 -0.00050 -0.00303 -0.00889 -0.00103 8 3PY 0.00143 -0.00031 0.00316 -0.00277 -0.00013 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00021 0.00025 -0.00862 0.00007 11 4YY -0.00001 0.00006 0.00006 -0.00903 0.00001 12 4ZZ -0.00006 0.00000 0.00000 -0.00938 -0.00002 13 4XY -0.00003 0.00005 0.00011 0.00012 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.00003 0.00565 -0.00002 17 2S 0.00000 0.00004 -0.00018 -0.00039 -0.00004 18 2PX 0.00001 0.00001 -0.00012 0.00017 0.00000 19 2PY 0.00000 -0.00002 0.00000 -0.00029 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00003 0.00034 0.00369 0.00943 0.00028 22 3PX -0.00063 0.00027 0.00005 0.00076 -0.00004 23 3PY -0.00017 0.00040 0.00195 0.00568 0.00019 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00009 0.00006 -0.00048 -0.00001 26 4YY 0.00000 -0.00001 0.00000 -0.00026 0.00001 27 4ZZ 0.00000 -0.00001 -0.00004 -0.00030 -0.00002 28 4XY -0.00001 0.00002 0.00000 0.00012 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00002 0.00006 -0.00002 32 2S 0.00001 0.00001 0.00009 0.00010 -0.00003 33 2PX -0.00001 0.00000 0.00007 0.00008 0.00002 34 2PY 0.00000 -0.00001 0.00003 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00019 -0.00040 -0.00150 -0.00542 0.00014 37 3PX -0.00025 0.00014 0.00068 0.00188 -0.00009 38 3PY -0.00021 -0.00011 -0.00062 -0.00220 0.00009 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 0.00001 -0.00004 0.00009 0.00000 41 4YY -0.00001 0.00000 0.00002 0.00001 0.00000 42 4ZZ 0.00001 0.00000 0.00002 0.00001 -0.00001 43 4XY 0.00000 0.00001 0.00000 -0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00001 -0.00014 0.00000 47 2S 0.00000 -0.00001 -0.00002 -0.00033 0.00000 48 2PX 0.00001 0.00000 0.00003 0.00005 0.00001 49 2PY 0.00000 0.00000 -0.00005 0.00003 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00022 0.00025 0.00018 0.00494 -0.00020 52 3PX 0.00003 -0.00014 -0.00019 -0.00299 0.00015 53 3PY -0.00036 -0.00003 -0.00029 -0.00061 0.00006 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.00001 -0.00002 -0.00001 56 4YY 0.00000 -0.00001 0.00001 0.00002 0.00000 57 4ZZ 0.00000 0.00000 -0.00001 -0.00013 0.00000 58 4XY 0.00001 0.00000 0.00001 -0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 -0.00002 0.00007 -0.00003 62 2S 0.00006 0.00001 -0.00008 0.00016 -0.00006 63 2PX -0.00001 0.00001 -0.00002 0.00011 0.00000 64 2PY 0.00001 0.00001 0.00005 0.00003 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00039 -0.00047 -0.00026 -0.00613 0.00048 67 3PX 0.00064 0.00014 0.00027 0.00120 -0.00025 68 3PY -0.00043 0.00018 -0.00060 0.00309 -0.00026 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 0.00001 0.00002 0.00004 0.00001 71 4YY 0.00002 0.00000 -0.00001 0.00004 0.00000 72 4ZZ 0.00003 0.00000 -0.00004 0.00004 -0.00003 73 4XY 0.00000 -0.00001 0.00002 0.00003 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00001 0.00000 0.00001 0.00438 -0.00001 77 2S -0.00004 0.00002 0.00017 -0.00057 0.00000 78 2PX -0.00002 -0.00001 0.00006 -0.00004 0.00004 79 2PY -0.00006 0.00000 0.00003 0.00030 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00013 0.00068 -0.00195 0.01111 -0.00016 82 3PX 0.00028 0.00039 0.00124 0.00331 -0.00025 83 3PY 0.00161 -0.00035 0.00110 -0.00568 -0.00011 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00005 -0.00004 -0.00008 -0.00030 -0.00003 86 4YY -0.00006 -0.00003 -0.00004 -0.00033 0.00000 87 4ZZ 0.00000 -0.00001 0.00003 -0.00030 -0.00002 88 4XY -0.00002 -0.00004 -0.00008 -0.00012 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00003 0.00003 0.00005 0.00010 0.00001 92 2S -0.00014 0.00020 0.00055 0.00152 0.00001 93 8 H 1S -0.00001 0.00000 -0.00002 -0.00007 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0.00000 158 4YY 0.00000 0.00000 -0.00147 -0.00037 0.00000 159 4ZZ 0.00000 0.00000 -0.00150 0.00044 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 -0.00179 0.02946 0.05536 164 2S 0.00000 0.00000 -0.00055 0.01119 0.03329 165 18 H 1S 0.00000 0.00000 -0.00167 0.02700 0.00050 166 2S 0.00000 -0.00002 -0.00044 0.00916 0.00039 167 19 H 1S 0.00000 0.00000 -0.00167 0.02700 0.00051 168 2S 0.00000 -0.00002 -0.00044 0.00916 0.00039 151 152 153 154 155 151 2PY 0.40974 152 2PZ 0.00000 0.40288 153 3S 0.00000 0.00000 0.39523 154 3PX 0.00000 0.00000 0.00000 0.11180 155 3PY 0.11989 0.00000 0.00000 0.00000 0.11317 156 3PZ 0.00000 0.10745 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00033 0.00000 0.00000 158 4YY 0.00000 0.00000 -0.00110 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00014 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.04326 0.00000 0.03747 0.04036 0.02889 164 2S 0.02019 0.00000 -0.00226 0.03831 0.01882 165 18 H 1S 0.03275 0.06333 0.03101 0.00019 0.02378 166 2S 0.02003 0.03867 -0.00419 0.00037 0.02345 167 19 H 1S 0.03273 0.06335 0.03101 0.00019 0.02376 168 2S 0.02002 0.03868 -0.00419 0.00037 0.02343 156 157 158 159 160 156 3PZ 0.08917 157 4XX 0.00000 0.00113 158 4YY 0.00000 0.00000 0.00040 159 4ZZ 0.00000 -0.00023 0.00009 0.00107 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00120 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00160 0.00065 -0.00075 0.00387 164 2S 0.00000 0.00151 0.00078 -0.00159 0.00069 165 18 H 1S 0.04176 -0.00090 0.00027 0.00260 0.00001 166 2S 0.03922 -0.00211 0.00044 0.00242 0.00001 167 19 H 1S 0.04177 -0.00090 0.00027 0.00260 0.00001 168 2S 0.03923 -0.00211 0.00044 0.00242 0.00001 161 162 163 164 165 161 4XZ 0.00019 162 4YZ 0.00000 0.00148 163 17 H 1S 0.00000 0.00000 0.20860 164 2S 0.00000 0.00000 0.09073 0.10898 165 18 H 1S 0.00003 0.00351 -0.00038 -0.00415 0.20980 166 2S 0.00001 0.00074 -0.00572 -0.00998 0.10208 167 19 H 1S 0.00003 0.00351 -0.00038 -0.00415 -0.00039 168 2S 0.00001 0.00074 -0.00572 -0.00998 -0.00610 166 167 168 166 2S 0.13063 167 19 H 1S -0.00610 0.20980 168 2S -0.01630 0.10208 0.13061 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71980 3 2PX 0.67182 4 2PY 0.79502 5 2PZ 0.59476 6 3S 0.36789 7 3PX 0.04021 8 3PY 0.06729 9 3PZ 0.37837 10 4XX 0.00665 11 4YY 0.00310 12 4ZZ -0.02521 13 4XY 0.01577 14 4XZ 0.01166 15 4YZ 0.00705 16 2 C 1S 1.99185 17 2S 0.70532 18 2PX 0.76039 19 2PY 0.73184 20 2PZ 0.59891 21 3S 0.50519 22 3PX 0.23223 23 3PY 0.20095 24 3PZ 0.45978 25 4XX 0.00231 26 4YY 0.01102 27 4ZZ -0.02460 28 4XY 0.01282 29 4XZ 0.00583 30 4YZ 0.00226 31 3 C 1S 1.99189 32 2S 0.71134 33 2PX 0.75371 34 2PY 0.75899 35 2PZ 0.56289 36 3S 0.51812 37 3PX 0.20255 38 3PY 0.20016 39 3PZ 0.42371 40 4XX 0.00440 41 4YY 0.00678 42 4ZZ -0.02456 43 4XY 0.01440 44 4XZ 0.00491 45 4YZ 0.00402 46 4 C 1S 1.99187 47 2S 0.70843 48 2PX 0.74951 49 2PY 0.75673 50 2PZ 0.57639 51 3S 0.50843 52 3PX 0.21458 53 3PY 0.17484 54 3PZ 0.43762 55 4XX 0.01412 56 4YY 0.00045 57 4ZZ -0.02430 58 4XY 0.01124 59 4XZ 0.00216 60 4YZ 0.00574 61 5 C 1S 1.99190 62 2S 0.71152 63 2PX 0.76199 64 2PY 0.75399 65 2PZ 0.55680 66 3S 0.52780 67 3PX 0.17952 68 3PY 0.22681 69 3PZ 0.42347 70 4XX 0.00141 71 4YY 0.01243 72 4ZZ -0.02459 73 4XY 0.01195 74 4XZ 0.00630 75 4YZ 0.00238 76 6 C 1S 1.99188 77 2S 0.70765 78 2PX 0.76966 79 2PY 0.74753 80 2PZ 0.57507 81 3S 0.50850 82 3PX 0.18247 83 3PY 0.23857 84 3PZ 0.43195 85 4XX 0.00597 86 4YY 0.00629 87 4ZZ -0.02427 88 4XY 0.01371 89 4XZ 0.00417 90 4YZ 0.00372 91 7 H 1S 0.53394 92 2S 0.34852 93 8 H 1S 0.53364 94 2S 0.33686 95 9 H 1S 0.53329 96 2S 0.33960 97 10 H 1S 0.53344 98 2S 0.33329 99 11 H 1S 0.52240 100 2S 0.29222 101 12 N 1S 1.99159 102 2S 0.76142 103 2PX 0.79975 104 2PY 0.80152 105 2PZ 0.96671 106 3S 0.91052 107 3PX 0.35811 108 3PY 0.39708 109 3PZ 0.70370 110 4XX 0.00770 111 4YY 0.01606 112 4ZZ -0.02702 113 4XY 0.00821 114 4XZ 0.00632 115 4YZ 0.00109 116 13 H 1S 0.51068 117 2S 0.16176 118 14 C 1S 1.99197 119 2S 0.72762 120 2PX 0.70889 121 2PY 0.73884 122 2PZ 0.51487 123 3S 0.28223 124 3PX 0.08531 125 3PY 0.00838 126 3PZ 0.28370 127 4XX -0.00233 128 4YY 0.01426 129 4ZZ -0.02937 130 4XY 0.04896 131 4XZ 0.00817 132 4YZ 0.02291 133 15 O 1S 1.99243 134 2S 0.90337 135 2PX 1.12007 136 2PY 0.90574 137 2PZ 0.85246 138 3S 1.04626 139 3PX 0.66772 140 3PY 0.43088 141 3PZ 0.57113 142 4XX -0.01373 143 4YY 0.00098 144 4ZZ -0.00978 145 4XY 0.00669 146 4XZ 0.00005 147 4YZ 0.01025 148 16 C 1S 1.99189 149 2S 0.67703 150 2PX 0.70318 151 2PY 0.72654 152 2PZ 0.71751 153 3S 0.65949 154 3PX 0.32610 155 3PY 0.36625 156 3PZ 0.35783 157 4XX 0.00013 158 4YY 0.00028 159 4ZZ 0.00541 160 4XY 0.00949 161 4XZ 0.00151 162 4YZ 0.01040 163 17 H 1S 0.52026 164 2S 0.28638 165 18 H 1S 0.52105 166 2S 0.30855 167 19 H 1S 0.52105 168 2S 0.30852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.521934 0.504939 -0.007810 -0.037220 -0.011189 0.562951 2 C 0.504939 5.039346 0.543331 -0.041434 -0.043859 -0.065539 3 C -0.007810 0.543331 4.827432 0.550787 -0.023022 -0.043122 4 C -0.037220 -0.041434 0.550787 4.862844 0.544395 -0.036478 5 C -0.011189 -0.043859 -0.023022 0.544395 4.891180 0.499971 6 C 0.562951 -0.065539 -0.043122 -0.036478 0.499971 5.004095 7 H -0.048983 0.345006 -0.037797 0.004855 0.000328 0.005966 8 H 0.003862 -0.041357 0.357480 -0.041665 0.004732 0.000708 9 H 0.000538 0.005169 -0.043649 0.360367 -0.042997 0.004519 10 H 0.003386 0.000942 0.004748 -0.043298 0.358116 -0.039128 11 H -0.028239 0.005771 0.000130 0.004270 -0.040171 0.339962 12 N 0.232079 -0.055432 0.004905 0.000394 0.005078 -0.064365 13 H -0.027939 -0.005765 0.000001 -0.000011 -0.000043 0.005359 14 C -0.024007 0.005139 -0.000105 0.000008 0.000402 -0.003533 15 O -0.003448 0.000291 -0.000005 -0.000002 0.000769 -0.008895 16 C 0.005425 -0.000428 0.000001 0.000000 0.000005 0.000419 17 H -0.000083 0.000003 0.000000 0.000000 0.000000 -0.000004 18 H -0.000082 0.000004 0.000000 0.000000 0.000000 -0.000013 19 H -0.000082 0.000004 0.000000 0.000000 0.000000 -0.000013 7 8 9 10 11 12 1 C -0.048983 0.003862 0.000538 0.003386 -0.028239 0.232079 2 C 0.345006 -0.041357 0.005169 0.000942 0.005771 -0.055432 3 C -0.037797 0.357480 -0.043649 0.004748 0.000130 0.004905 4 C 0.004855 -0.041665 0.360367 -0.043298 0.004270 0.000394 5 C 0.000328 0.004732 -0.042997 0.358116 -0.040171 0.005078 6 C 0.005966 0.000708 0.004519 -0.039128 0.339962 -0.064365 7 H 0.620433 -0.006315 -0.000177 0.000016 -0.000148 -0.010006 8 H -0.006315 0.598878 -0.005515 -0.000194 0.000011 -0.000112 9 H -0.000177 -0.005515 0.600314 -0.005558 -0.000129 0.000004 10 H 0.000016 -0.000194 -0.005558 0.593115 -0.005299 -0.000114 11 H -0.000148 0.000011 -0.000129 -0.005299 0.522455 -0.012790 12 N -0.010006 -0.000112 0.000004 -0.000114 -0.012790 7.283441 13 H 0.009160 -0.000018 0.000000 0.000004 -0.000186 0.295059 14 C 0.000136 0.000001 0.000000 -0.000003 0.002595 0.234311 15 O 0.000003 0.000000 0.000000 -0.000004 0.025901 -0.090992 16 C -0.000010 0.000000 0.000000 0.000000 0.000519 -0.129376 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.004779 18 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.002959 19 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.002953 13 14 15 16 17 18 1 C -0.027939 -0.024007 -0.003448 0.005425 -0.000083 -0.000082 2 C -0.005765 0.005139 0.000291 -0.000428 0.000003 0.000004 3 C 0.000001 -0.000105 -0.000005 0.000001 0.000000 0.000000 4 C -0.000011 0.000008 -0.000002 0.000000 0.000000 0.000000 5 C -0.000043 0.000402 0.000769 0.000005 0.000000 0.000000 6 C 0.005359 -0.003533 -0.008895 0.000419 -0.000004 -0.000013 7 H 0.009160 0.000136 0.000003 -0.000010 0.000000 -0.000005 8 H -0.000018 0.000001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000003 -0.000004 0.000000 0.000000 0.000000 11 H -0.000186 0.002595 0.025901 0.000519 0.000001 -0.000014 12 N 0.295059 0.234311 -0.090992 -0.129376 0.004779 0.002959 13 H 0.412343 -0.022621 0.003380 0.002335 -0.000170 0.000778 14 C -0.022621 4.336572 0.601322 0.340725 -0.020582 -0.022979 15 O 0.003380 0.601322 8.023579 -0.075047 0.005335 0.001162 16 C 0.002335 0.340725 -0.075047 5.345068 0.358771 0.352307 17 H -0.000170 -0.020582 0.005335 0.358771 0.499035 -0.020225 18 H 0.000778 -0.022979 0.001162 0.352307 -0.020225 0.544602 19 H 0.000776 -0.022970 0.001161 0.352313 -0.020222 -0.028896 19 1 C -0.000082 2 C 0.000004 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C -0.000013 7 H -0.000005 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000014 12 N 0.002953 13 H 0.000776 14 C -0.022970 15 O 0.001161 16 C 0.352313 17 H -0.020222 18 H -0.028896 19 H 0.544565 Mulliken atomic charges: 1 1 C 0.353969 2 C -0.196131 3 C -0.133305 4 C -0.127812 5 C -0.143695 6 C -0.162860 7 H 0.117542 8 H 0.129504 9 H 0.127115 10 H 0.133272 11 H 0.185375 12 N -0.702776 13 H 0.327558 14 C 0.595592 15 O -0.484512 16 C -0.553028 17 H 0.193361 18 H 0.170401 19 H 0.170429 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353969 2 C -0.078589 3 C -0.003800 4 C -0.000697 5 C -0.010423 6 C 0.022515 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.375218 13 H 0.000000 14 C 0.595592 15 O -0.484512 16 C -0.018837 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.479193 2 C -0.131412 3 C 0.048598 4 C -0.102871 5 C 0.062261 6 C -0.155540 7 H 0.010988 8 H 0.012473 9 H 0.016039 10 H 0.014108 11 H 0.107922 12 N -0.891673 13 H 0.168600 14 C 1.137620 15 O -0.713160 16 C -0.076388 17 H 0.022146 18 H -0.004453 19 H -0.004451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.479193 2 C -0.120424 3 C 0.061070 4 C -0.086832 5 C 0.076369 6 C -0.047618 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.723073 13 H 0.000000 14 C 1.137620 15 O -0.713160 16 C -0.063145 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1714.4392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1663 Y= -3.3937 Z= 0.0008 Tot= 3.3978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8657 YY= -55.2101 ZZ= -60.9782 XY= 7.5530 XZ= -0.0016 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1523 YY= 0.8079 ZZ= -4.9601 XY= 7.5530 XZ= -0.0016 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0246 YYY= -7.0438 ZZZ= -0.0020 XYY= 6.4694 XXY= -13.7689 XXZ= 0.0031 XZZ= -11.9179 YZZ= 0.9682 YYZ= 0.0031 XYZ= -0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1655.3505 YYYY= -397.0362 ZZZZ= -66.2050 XXXY= 19.1496 XXXZ= -0.0137 YYYX= 14.3051 YYYZ= 0.0370 ZZZX= -0.0064 ZZZY= 0.0535 XXYY= -365.3769 XXZZ= -323.4243 YYZZ= -85.5212 XXYZ= 0.0145 YYXZ= -0.0087 ZZXY= -0.2122 N-N= 4.839163439879D+02 E-N=-1.991061467196D+03 KE= 4.360571503157D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.12030 29.02621 2 (A)--O -14.37753 21.95518 3 (A)--O -10.29721 15.88643 4 (A)--O -10.23572 15.88312 5 (A)--O -10.19766 15.88092 6 (A)--O -10.19226 15.87755 7 (A)--O -10.19097 15.88264 8 (A)--O -10.18696 15.87930 9 (A)--O -10.18355 15.88161 10 (A)--O -10.18009 15.88040 11 (A)--O -1.03888 2.47886 12 (A)--O -0.94185 2.06688 13 (A)--O -0.84441 1.54583 14 (A)--O -0.76318 1.55105 15 (A)--O -0.74397 1.59305 16 (A)--O -0.72113 1.58789 17 (A)--O -0.63018 1.58038 18 (A)--O -0.61217 1.48142 19 (A)--O -0.56716 1.61494 20 (A)--O -0.53590 1.28558 21 (A)--O -0.49101 1.27393 22 (A)--O -0.48106 1.61792 23 (A)--O -0.45621 1.09571 24 (A)--O -0.43772 1.39052 25 (A)--O -0.43628 1.43947 26 (A)--O -0.41858 1.25370 27 (A)--O -0.40738 1.55707 28 (A)--O -0.40252 1.73519 29 (A)--O -0.39684 1.13889 30 (A)--O -0.35983 1.46560 31 (A)--O -0.35651 1.30127 32 (A)--O -0.34396 1.40418 33 (A)--O -0.30469 1.58773 34 (A)--O -0.25289 2.35520 35 (A)--O -0.24851 1.12259 36 (A)--O -0.21776 1.47037 37 (A)--V -0.00882 1.64628 38 (A)--V 0.00168 1.35455 39 (A)--V 0.04407 1.78634 40 (A)--V 0.06645 1.05087 41 (A)--V 0.09644 1.03660 42 (A)--V 0.12112 1.05590 43 (A)--V 0.14498 1.01976 44 (A)--V 0.15742 1.05657 45 (A)--V 0.16012 1.32816 46 (A)--V 0.16672 1.11928 47 (A)--V 0.18004 1.52018 48 (A)--V 0.18558 1.47943 49 (A)--V 0.20103 1.65353 50 (A)--V 0.21794 1.59834 51 (A)--V 0.25441 1.99945 52 (A)--V 0.29514 1.76525 53 (A)--V 0.30466 1.51215 54 (A)--V 0.32322 1.77341 55 (A)--V 0.33768 1.90948 56 (A)--V 0.35310 1.81023 57 (A)--V 0.38945 1.88004 58 (A)--V 0.48303 1.81328 59 (A)--V 0.51465 1.98065 60 (A)--V 0.51494 1.99407 61 (A)--V 0.53514 1.90525 62 (A)--V 0.53660 2.31759 63 (A)--V 0.55147 2.12552 64 (A)--V 0.56371 2.07840 65 (A)--V 0.57672 2.41367 66 (A)--V 0.58853 1.95697 67 (A)--V 0.59547 2.29532 68 (A)--V 0.59698 2.06961 69 (A)--V 0.60350 2.16529 70 (A)--V 0.61679 1.98700 71 (A)--V 0.62217 2.06933 72 (A)--V 0.63593 2.06232 73 (A)--V 0.64222 2.21141 74 (A)--V 0.66771 2.22908 75 (A)--V 0.67055 3.05577 76 (A)--V 0.70725 2.15300 77 (A)--V 0.73258 2.46055 78 (A)--V 0.76542 2.22903 79 (A)--V 0.81138 2.64882 80 (A)--V 0.82032 2.86988 81 (A)--V 0.82861 2.73792 82 (A)--V 0.84068 2.86058 83 (A)--V 0.85393 2.64552 84 (A)--V 0.85929 2.74767 85 (A)--V 0.85970 2.61394 86 (A)--V 0.87631 2.67958 87 (A)--V 0.89318 2.59994 88 (A)--V 0.91226 2.60020 89 (A)--V 0.94077 2.63270 90 (A)--V 0.95127 2.71680 91 (A)--V 0.95439 2.49779 92 (A)--V 0.96650 2.57522 93 (A)--V 1.02079 2.60653 94 (A)--V 1.02537 2.28467 95 (A)--V 1.03555 3.41149 96 (A)--V 1.08703 2.28820 97 (A)--V 1.12366 2.28810 98 (A)--V 1.16544 2.48735 99 (A)--V 1.17939 2.35166 100 (A)--V 1.25166 2.39474 101 (A)--V 1.25859 2.79794 102 (A)--V 1.29192 2.45255 103 (A)--V 1.30233 2.90499 104 (A)--V 1.37002 2.62586 105 (A)--V 1.37778 2.54362 106 (A)--V 1.38696 2.66415 107 (A)--V 1.43078 2.58944 108 (A)--V 1.45376 2.58082 109 (A)--V 1.46401 2.64739 110 (A)--V 1.49215 2.66944 111 (A)--V 1.50336 2.71617 112 (A)--V 1.51568 2.69287 113 (A)--V 1.52737 2.68843 114 (A)--V 1.57166 2.90493 115 (A)--V 1.65600 2.88288 116 (A)--V 1.74649 3.07439 117 (A)--V 1.78528 3.10098 118 (A)--V 1.80337 2.83681 119 (A)--V 1.81303 3.28193 120 (A)--V 1.82786 3.30710 121 (A)--V 1.84720 3.24768 122 (A)--V 1.88448 3.07821 123 (A)--V 1.88589 3.12278 124 (A)--V 1.91986 3.13340 125 (A)--V 1.94828 3.46550 126 (A)--V 1.96749 3.19877 127 (A)--V 1.98306 3.48877 128 (A)--V 2.04150 3.48846 129 (A)--V 2.05399 3.60113 130 (A)--V 2.09837 3.62380 131 (A)--V 2.12824 3.39894 132 (A)--V 2.14558 3.54421 133 (A)--V 2.15120 3.36466 134 (A)--V 2.16752 3.55598 135 (A)--V 2.19798 3.69617 136 (A)--V 2.23508 3.45712 137 (A)--V 2.29305 3.56638 138 (A)--V 2.31223 3.56284 139 (A)--V 2.33504 3.80720 140 (A)--V 2.35088 4.06702 141 (A)--V 2.37535 3.65510 142 (A)--V 2.43486 4.02714 143 (A)--V 2.43707 3.71724 144 (A)--V 2.53423 4.19282 145 (A)--V 2.59344 4.06886 146 (A)--V 2.62495 4.28464 147 (A)--V 2.64521 3.91558 148 (A)--V 2.67699 4.58131 149 (A)--V 2.69417 3.97615 150 (A)--V 2.73875 4.53954 151 (A)--V 2.75417 4.57365 152 (A)--V 2.77744 4.37261 153 (A)--V 2.82736 4.59178 154 (A)--V 2.93950 4.76881 155 (A)--V 2.96842 4.88987 156 (A)--V 3.02121 5.02703 157 (A)--V 3.28561 5.27521 158 (A)--V 3.42883 5.28293 159 (A)--V 4.02894 10.39087 160 (A)--V 4.08850 10.20792 161 (A)--V 4.09894 10.49989 162 (A)--V 4.11869 10.20764 163 (A)--V 4.14802 10.29909 164 (A)--V 4.20284 10.58620 165 (A)--V 4.33271 10.14987 166 (A)--V 4.35865 10.17617 167 (A)--V 4.48404 10.44332 168 (A)--V 4.71991 10.40193 Total kinetic energy from orbitals= 4.360571503157D+02 Exact polarizability: 134.790 0.628 97.189 0.001 -0.016 38.663 Approx polarizability: 188.227 -4.625 172.712 0.003 -0.031 57.699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104107 -0.000088511 0.000001051 2 6 0.000035573 0.000091869 -0.000000008 3 6 0.000003125 -0.000081753 -0.000000413 4 6 -0.000076651 0.000044496 0.000000525 5 6 0.000084515 0.000029329 -0.000000598 6 6 -0.000034468 -0.000001440 -0.000000534 7 1 -0.000001228 -0.000012528 -0.000000078 8 1 -0.000010410 0.000002145 -0.000000051 9 1 -0.000002439 -0.000004659 0.000000111 10 1 -0.000012475 -0.000016704 0.000000067 11 1 0.000026070 -0.000063227 0.000000425 12 7 0.000072489 0.000040774 -0.000004054 13 1 -0.000048087 0.000042838 -0.000000792 14 6 -0.000063869 0.000008671 0.000015587 15 8 0.000097254 0.000001311 -0.000006182 16 6 -0.000039321 0.000030667 -0.000004586 17 1 0.000042574 -0.000026514 -0.000000190 18 1 0.000015982 0.000002644 -0.000000112 19 1 0.000015472 0.000000591 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104107 RMS 0.000039300 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000104( 1) -0.000089( 20) 0.000001( 39) 2 C 0.000036( 2) 0.000092( 21) 0.000000( 40) 3 C 0.000003( 3) -0.000082( 22) 0.000000( 41) 4 C -0.000077( 4) 0.000044( 23) 0.000001( 42) 5 C 0.000085( 5) 0.000029( 24) -0.000001( 43) 6 C -0.000034( 6) -0.000001( 25) -0.000001( 44) 7 H -0.000001( 7) -0.000013( 26) 0.000000( 45) 8 H -0.000010( 8) 0.000002( 27) 0.000000( 46) 9 H -0.000002( 9) -0.000005( 28) 0.000000( 47) 10 H -0.000012( 10) -0.000017( 29) 0.000000( 48) 11 H 0.000026( 11) -0.000063( 30) 0.000000( 49) 12 N 0.000072( 12) 0.000041( 31) -0.000004( 50) 13 H -0.000048( 13) 0.000043( 32) -0.000001( 51) 14 C -0.000064( 14) 0.000009( 33) 0.000016( 52) 15 O 0.000097( 15) 0.000001( 34) -0.000006( 53) 16 C -0.000039( 16) 0.000031( 35) -0.000005( 54) 17 H 0.000043( 17) -0.000027( 36) 0.000000( 55) 18 H 0.000016( 18) 0.000003( 37) 0.000000( 56) 19 H 0.000015( 19) 0.000001( 38) 0.000000( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000104107 RMS 0.000039300 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9163439879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 483.9163439879 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) = -440.265523833 A.U. after 10 cycles Convg = 0.7429D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 168 NOA= 36 NOB= 36 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 90.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11646 -14.37565 -10.29298 -10.23858 -10.19661 Alpha occ. eigenvalues -- -10.19571 -10.19191 -10.18923 -10.18875 -10.18318 Alpha occ. eigenvalues -- -1.03511 -0.94042 -0.84807 -0.76165 -0.74814 Alpha occ. eigenvalues -- -0.71891 -0.63107 -0.61509 -0.56829 -0.53756 Alpha occ. eigenvalues -- -0.49451 -0.47735 -0.45022 -0.44024 -0.43960 Alpha occ. eigenvalues -- -0.42192 -0.40320 -0.39612 -0.39450 -0.36434 Alpha occ. eigenvalues -- -0.35604 -0.34826 -0.30502 -0.25289 -0.24870 Alpha occ. eigenvalues -- -0.21980 Alpha virt. eigenvalues -- -0.00964 -0.00273 0.04536 0.06913 0.09161 Alpha virt. eigenvalues -- 0.12710 0.14626 0.15323 0.16072 0.16694 Alpha virt. eigenvalues -- 0.18226 0.18446 0.20034 0.21928 0.25366 Alpha virt. eigenvalues -- 0.29640 0.30013 0.32120 0.33621 0.35176 Alpha virt. eigenvalues -- 0.38984 0.48240 0.51358 0.51481 0.53766 Alpha virt. eigenvalues -- 0.53830 0.54776 0.56391 0.57427 0.58875 Alpha virt. eigenvalues -- 0.59143 0.59268 0.60464 0.61041 0.61765 Alpha virt. eigenvalues -- 0.63412 0.64345 0.66339 0.67376 0.70655 Alpha virt. eigenvalues -- 0.73816 0.76232 0.81401 0.81796 0.82812 Alpha virt. eigenvalues -- 0.83374 0.84868 0.86015 0.86772 0.87715 Alpha virt. eigenvalues -- 0.89981 0.90876 0.94035 0.95208 0.95731 Alpha virt. eigenvalues -- 0.96531 1.02051 1.02252 1.04008 1.08379 Alpha virt. eigenvalues -- 1.11959 1.16339 1.17486 1.24779 1.25960 Alpha virt. eigenvalues -- 1.29221 1.30392 1.37509 1.38217 1.38469 Alpha virt. eigenvalues -- 1.42714 1.45064 1.46256 1.48730 1.50256 Alpha virt. eigenvalues -- 1.51147 1.52636 1.57229 1.66059 1.74684 Alpha virt. eigenvalues -- 1.78412 1.80790 1.81141 1.83120 1.84681 Alpha virt. eigenvalues -- 1.88227 1.88608 1.92268 1.94505 1.96990 Alpha virt. eigenvalues -- 1.97912 2.04084 2.05207 2.09603 2.13082 Alpha virt. eigenvalues -- 2.14307 2.14926 2.16358 2.20490 2.23155 Alpha virt. eigenvalues -- 2.29072 2.30797 2.33802 2.35325 2.37599 Alpha virt. eigenvalues -- 2.43730 2.43961 2.53225 2.58910 2.62432 Alpha virt. eigenvalues -- 2.64289 2.67466 2.69559 2.73448 2.75035 Alpha virt. eigenvalues -- 2.77547 2.82606 2.94004 2.97162 3.02035 Alpha virt. eigenvalues -- 3.28611 3.42508 4.03247 4.08418 4.10115 Alpha virt. eigenvalues -- 4.11452 4.14568 4.20789 4.32838 4.35770 Alpha virt. eigenvalues -- 4.48639 4.71663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514670 0.504601 -0.007597 -0.037073 -0.011660 0.562097 2 C 0.504601 5.038919 0.543486 -0.041400 -0.043819 -0.065717 3 C -0.007597 0.543486 4.830475 0.550595 -0.022563 -0.043141 4 C -0.037073 -0.041400 0.550595 4.869188 0.544033 -0.036579 5 C -0.011660 -0.043819 -0.022563 0.544033 4.893944 0.498923 6 C 0.562097 -0.065717 -0.043141 -0.036579 0.498923 5.005527 7 H -0.047391 0.345180 -0.038559 0.004837 0.000338 0.006006 8 H 0.003906 -0.041464 0.356117 -0.043351 0.004804 0.000700 9 H 0.000520 0.005296 -0.045267 0.358480 -0.044157 0.004625 10 H 0.003382 0.000943 0.004788 -0.044784 0.357375 -0.038540 11 H -0.027296 0.005773 0.000137 0.004246 -0.039808 0.338897 12 N 0.236057 -0.055383 0.004913 0.000419 0.005057 -0.064631 13 H -0.028503 -0.005731 0.000023 -0.000012 -0.000042 0.005330 14 C -0.023388 0.005046 -0.000104 0.000007 0.000418 -0.003099 15 O -0.003785 0.000293 -0.000005 -0.000001 0.000797 -0.008718 16 C 0.005493 -0.000420 0.000001 0.000000 0.000005 0.000427 17 H -0.000086 0.000003 0.000000 0.000000 0.000000 -0.000004 18 H -0.000088 0.000004 0.000000 0.000000 0.000000 -0.000014 19 H -0.000089 0.000004 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 C -0.047391 0.003906 0.000520 0.003382 -0.027296 0.236057 2 C 0.345180 -0.041464 0.005296 0.000943 0.005773 -0.055383 3 C -0.038559 0.356117 -0.045267 0.004788 0.000137 0.004913 4 C 0.004837 -0.043351 0.358480 -0.044784 0.004246 0.000419 5 C 0.000338 0.004804 -0.044157 0.357375 -0.039808 0.005057 6 C 0.006006 0.000700 0.004625 -0.038540 0.338897 -0.064631 7 H 0.617581 -0.006380 -0.000180 0.000016 -0.000145 -0.009873 8 H -0.006380 0.610714 -0.005742 -0.000199 0.000011 -0.000114 9 H -0.000180 -0.005742 0.617690 -0.005737 -0.000130 0.000004 10 H 0.000016 -0.000199 -0.005737 0.599497 -0.005302 -0.000115 11 H -0.000145 0.000011 -0.000130 -0.005302 0.517099 -0.012860 12 N -0.009873 -0.000114 0.000004 -0.000115 -0.012860 7.284887 13 H 0.008910 -0.000017 0.000000 0.000004 -0.000177 0.295718 14 C 0.000135 0.000001 0.000000 -0.000003 0.002525 0.227616 15 O 0.000004 0.000000 0.000000 -0.000004 0.026894 -0.090435 16 C -0.000010 0.000000 0.000000 0.000000 0.000528 -0.128241 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.004706 18 H -0.000005 0.000000 0.000000 0.000000 -0.000015 0.002829 19 H -0.000005 0.000000 0.000000 0.000000 -0.000015 0.002823 13 14 15 16 17 18 1 C -0.028503 -0.023388 -0.003785 0.005493 -0.000086 -0.000088 2 C -0.005731 0.005046 0.000293 -0.000420 0.000003 0.000004 3 C 0.000023 -0.000104 -0.000005 0.000001 0.000000 0.000000 4 C -0.000012 0.000007 -0.000001 0.000000 0.000000 0.000000 5 C -0.000042 0.000418 0.000797 0.000005 0.000000 0.000000 6 C 0.005330 -0.003099 -0.008718 0.000427 -0.000004 -0.000014 7 H 0.008910 0.000135 0.000004 -0.000010 0.000000 -0.000005 8 H -0.000017 0.000001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000003 -0.000004 0.000000 0.000000 0.000000 11 H -0.000177 0.002525 0.026894 0.000528 0.000001 -0.000015 12 N 0.295718 0.227616 -0.090435 -0.128241 0.004706 0.002829 13 H 0.409673 -0.021897 0.003352 0.002373 -0.000173 0.000831 14 C -0.021897 4.339859 0.600846 0.344858 -0.020806 -0.023396 15 O 0.003352 0.600846 8.019958 -0.074539 0.004967 0.001168 16 C 0.002373 0.344858 -0.074539 5.336495 0.360670 0.352975 17 H -0.000173 -0.020806 0.004967 0.360670 0.488076 -0.019598 18 H 0.000831 -0.023396 0.001168 0.352975 -0.019598 0.540761 19 H 0.000829 -0.023386 0.001167 0.352981 -0.019594 -0.028614 19 1 C -0.000089 2 C 0.000004 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C -0.000014 7 H -0.000005 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000015 12 N 0.002823 13 H 0.000829 14 C -0.023386 15 O 0.001167 16 C 0.352981 17 H -0.019594 18 H -0.028614 19 H 0.540720 Mulliken atomic charges: 1 1 C 0.356230 2 C -0.195616 3 C -0.133299 4 C -0.128603 5 C -0.143647 6 C -0.162074 7 H 0.119540 8 H 0.121014 9 H 0.114597 10 H 0.128678 11 H 0.189639 12 N -0.703377 13 H 0.329510 14 C 0.594769 15 O -0.481959 16 C -0.553597 17 H 0.201838 18 H 0.173162 19 H 0.173193 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.356230 2 C -0.076076 3 C -0.012286 4 C -0.014006 5 C -0.014969 6 C 0.027565 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.373867 13 H 0.000000 14 C 0.594769 15 O -0.481959 16 C -0.005403 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.500817 2 C -0.139436 3 C 0.053201 4 C -0.111985 5 C 0.068951 6 C -0.161192 7 H 0.012737 8 H 0.005383 9 H 0.005523 10 H 0.010355 11 H 0.111947 12 N -0.909753 13 H 0.170412 14 C 1.145653 15 O -0.710628 16 C -0.082079 17 H 0.029743 18 H 0.000172 19 H 0.000179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.500817 2 C -0.126699 3 C 0.058584 4 C -0.106462 5 C 0.079306 6 C -0.049245 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.739340 13 H 0.000000 14 C 1.145653 15 O -0.710628 16 C -0.051985 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1714.7242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8137 Y= -3.3972 Z= 0.0008 Tot= 3.4933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2264 YY= -55.2384 ZZ= -60.9726 XY= 7.5973 XZ= -0.0016 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9194 YY= 0.9074 ZZ= -4.8268 XY= 7.5973 XZ= -0.0016 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0634 YYY= -7.0940 ZZZ= -0.0020 XYY= 5.3028 XXY= -14.0005 XXZ= 0.0031 XZZ= -12.3475 YZZ= 0.9406 YYZ= 0.0031 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1657.8471 YYYY= -397.4121 ZZZZ= -66.1798 XXXY= 20.3937 XXXZ= -0.0142 YYYX= 14.5649 YYYZ= 0.0371 ZZZX= -0.0064 ZZZY= 0.0535 XXYY= -366.5506 XXZZ= -323.5731 YYZZ= -85.5094 XXYZ= 0.0150 YYXZ= -0.0087 ZZXY= -0.0956 N-N= 4.839163439879D+02 E-N=-1.991034742466D+03 KE= 4.360558411624D+02 Exact polarizability: 134.825 0.821 97.180 0.001 -0.016 38.634 Approx polarizability: 188.228 -4.057 172.493 0.003 -0.031 57.668 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002589584 -0.000672215 0.000001278 2 6 0.000686290 -0.000244520 0.000000070 3 6 -0.000284939 0.000129085 -0.000000467 4 6 0.000020628 0.000003639 0.000000543 5 6 -0.000128150 -0.000183560 -0.000000564 6 6 0.000468628 0.000471143 -0.000000663 7 1 -0.000043356 0.000131775 -0.000000114 8 1 0.000055204 -0.000187287 0.000000004 9 1 0.000249917 0.000070319 0.000000097 10 1 -0.000079500 0.000128135 0.000000030 11 1 -0.000290269 -0.000141238 0.000000452 12 7 0.003805092 -0.000654491 -0.000003850 13 1 -0.000248443 0.000103708 -0.000000790 14 6 -0.003690452 0.001708384 0.000014963 15 8 0.001535810 -0.000946131 -0.000005936 16 6 0.000516345 0.000374184 -0.000004501 17 1 0.000048094 -0.000188725 -0.000000291 18 1 -0.000014740 0.000049365 -0.000014153 19 1 -0.000016575 0.000048430 0.000013890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805092 RMS 0.000876119 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9163439879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 483.9163439879 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) = -440.265276675 A.U. after 10 cycles Convg = 0.7062D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 168 NOA= 36 NOB= 36 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 90.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12414 -14.37952 -10.30140 -10.23289 -10.20659 Alpha occ. eigenvalues -- -10.18864 -10.18557 -10.18203 -10.17789 -10.17702 Alpha occ. eigenvalues -- -1.04268 -0.94338 -0.84085 -0.76601 -0.73986 Alpha occ. eigenvalues -- -0.72223 -0.62956 -0.60932 -0.56596 -0.53433 Alpha occ. eigenvalues -- -0.48941 -0.48327 -0.46259 -0.43574 -0.43338 Alpha occ. eigenvalues -- -0.41642 -0.41177 -0.40622 -0.39970 -0.35654 Alpha occ. eigenvalues -- -0.35504 -0.33964 -0.30419 -0.25701 -0.24416 Alpha occ. eigenvalues -- -0.21558 Alpha virt. eigenvalues -- -0.00870 0.00609 0.04336 0.06280 0.10012 Alpha virt. eigenvalues -- 0.11501 0.13952 0.15571 0.16136 0.17064 Alpha virt. eigenvalues -- 0.17954 0.18700 0.20419 0.21749 0.25520 Alpha virt. eigenvalues -- 0.29315 0.30938 0.32518 0.33930 0.35502 Alpha virt. eigenvalues -- 0.38913 0.48356 0.51342 0.51417 0.53427 Alpha virt. eigenvalues -- 0.53454 0.55521 0.56350 0.57946 0.58796 Alpha virt. eigenvalues -- 0.59741 0.60121 0.60432 0.62327 0.62696 Alpha virt. eigenvalues -- 0.63798 0.64188 0.66739 0.67199 0.70845 Alpha virt. eigenvalues -- 0.72695 0.76870 0.80841 0.82225 0.82848 Alpha virt. eigenvalues -- 0.84643 0.85203 0.85903 0.85983 0.87456 Alpha virt. eigenvalues -- 0.88592 0.91749 0.93435 0.95240 0.95601 Alpha virt. eigenvalues -- 0.96833 1.02066 1.02887 1.03104 1.09018 Alpha virt. eigenvalues -- 1.12772 1.16753 1.18396 1.25544 1.25763 Alpha virt. eigenvalues -- 1.29157 1.30064 1.36491 1.37323 1.38931 Alpha virt. eigenvalues -- 1.43419 1.45687 1.46536 1.49691 1.50456 Alpha virt. eigenvalues -- 1.52003 1.52846 1.57109 1.65141 1.74583 Alpha virt. eigenvalues -- 1.78592 1.79882 1.81400 1.82551 1.84760 Alpha virt. eigenvalues -- 1.88259 1.88948 1.91670 1.95198 1.96531 Alpha virt. eigenvalues -- 1.98705 2.04124 2.05671 2.10083 2.12438 Alpha virt. eigenvalues -- 2.14788 2.15418 2.17136 2.19140 2.23859 Alpha virt. eigenvalues -- 2.29523 2.31647 2.33180 2.34860 2.37476 Alpha virt. eigenvalues -- 2.43252 2.43477 2.53607 2.59773 2.62565 Alpha virt. eigenvalues -- 2.64710 2.67928 2.69320 2.74300 2.75791 Alpha virt. eigenvalues -- 2.77947 2.82861 2.93899 2.96519 3.02224 Alpha virt. eigenvalues -- 3.28512 3.43259 4.02524 4.09190 4.09743 Alpha virt. eigenvalues -- 4.12286 4.15022 4.19803 4.33701 4.35942 Alpha virt. eigenvalues -- 4.48196 4.72322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529827 0.505064 -0.008038 -0.037362 -0.010751 0.563655 2 C 0.505064 5.040046 0.543076 -0.041481 -0.043880 -0.065383 3 C -0.008038 0.543076 4.824648 0.550917 -0.023471 -0.043093 4 C -0.037362 -0.041481 0.550917 4.856926 0.544645 -0.036397 5 C -0.010751 -0.043880 -0.023471 0.544645 4.888647 0.500919 6 C 0.563655 -0.065383 -0.043093 -0.036397 0.500919 5.002955 7 H -0.050596 0.344817 -0.037016 0.004872 0.000319 0.005925 8 H 0.003820 -0.041238 0.358706 -0.040031 0.004663 0.000715 9 H 0.000552 0.005048 -0.042091 0.361967 -0.041871 0.004419 10 H 0.003389 0.000940 0.004709 -0.041839 0.358820 -0.039700 11 H -0.029229 0.005768 0.000122 0.004294 -0.040499 0.340946 12 N 0.228069 -0.055457 0.004897 0.000370 0.005096 -0.064103 13 H -0.027375 -0.005790 -0.000020 -0.000009 -0.000044 0.005388 14 C -0.024655 0.005233 -0.000106 0.000009 0.000387 -0.003960 15 O -0.003108 0.000288 -0.000005 -0.000002 0.000740 -0.009072 16 C 0.005355 -0.000436 0.000001 0.000000 0.000005 0.000410 17 H -0.000081 0.000003 0.000000 0.000000 0.000000 -0.000004 18 H -0.000074 0.000004 0.000000 0.000000 0.000000 -0.000012 19 H -0.000075 0.000004 0.000000 0.000000 0.000000 -0.000012 7 8 9 10 11 12 1 C -0.050596 0.003820 0.000552 0.003389 -0.029229 0.228069 2 C 0.344817 -0.041238 0.005048 0.000940 0.005768 -0.055457 3 C -0.037016 0.358706 -0.042091 0.004709 0.000122 0.004897 4 C 0.004872 -0.040031 0.361967 -0.041839 0.004294 0.000370 5 C 0.000319 0.004663 -0.041871 0.358820 -0.040499 0.005096 6 C 0.005925 0.000715 0.004419 -0.039700 0.340946 -0.064103 7 H 0.623278 -0.006252 -0.000174 0.000016 -0.000150 -0.010141 8 H -0.006252 0.587304 -0.005298 -0.000190 0.000011 -0.000110 9 H -0.000174 -0.005298 0.583517 -0.005385 -0.000128 0.000003 10 H 0.000016 -0.000190 -0.005385 0.586797 -0.005298 -0.000113 11 H -0.000150 0.000011 -0.000128 -0.005298 0.527923 -0.012727 12 N -0.010141 -0.000110 0.000003 -0.000113 -0.012727 7.282021 13 H 0.009420 -0.000018 0.000000 0.000004 -0.000194 0.294338 14 C 0.000136 0.000001 0.000000 -0.000004 0.002671 0.240835 15 O 0.000003 0.000000 0.000000 -0.000004 0.024921 -0.091555 16 C -0.000009 0.000000 0.000000 0.000000 0.000511 -0.130508 17 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004854 18 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.003091 19 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.003085 13 14 15 16 17 18 1 C -0.027375 -0.024655 -0.003108 0.005355 -0.000081 -0.000074 2 C -0.005790 0.005233 0.000288 -0.000436 0.000003 0.000004 3 C -0.000020 -0.000106 -0.000005 0.000001 0.000000 0.000000 4 C -0.000009 0.000009 -0.000002 0.000000 0.000000 0.000000 5 C -0.000044 0.000387 0.000740 0.000005 0.000000 0.000000 6 C 0.005388 -0.003960 -0.009072 0.000410 -0.000004 -0.000012 7 H 0.009420 0.000136 0.000003 -0.000009 0.000000 -0.000005 8 H -0.000018 0.000001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000004 -0.000004 0.000000 0.000000 0.000000 11 H -0.000194 0.002671 0.024921 0.000511 0.000002 -0.000014 12 N 0.294338 0.240835 -0.091555 -0.130508 0.004854 0.003091 13 H 0.415032 -0.023361 0.003408 0.002313 -0.000167 0.000726 14 C -0.023361 4.334171 0.601679 0.336091 -0.020315 -0.022553 15 O 0.003408 0.601679 8.027304 -0.075587 0.005721 0.001157 16 C 0.002313 0.336091 -0.075587 5.354527 0.356616 0.351577 17 H -0.000167 -0.020315 0.005721 0.356616 0.510272 -0.020856 18 H 0.000726 -0.022553 0.001157 0.351577 -0.020856 0.548508 19 H 0.000724 -0.022544 0.001156 0.351584 -0.020854 -0.029188 19 1 C -0.000075 2 C 0.000004 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C -0.000012 7 H -0.000005 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000014 12 N 0.003085 13 H 0.000724 14 C -0.022544 15 O 0.001156 16 C 0.351584 17 H -0.020854 18 H -0.029188 19 H 0.548475 Mulliken atomic charges: 1 1 C 0.351611 2 C -0.196624 3 C -0.133236 4 C -0.126879 5 C -0.143723 6 C -0.163594 7 H 0.115561 8 H 0.137919 9 H 0.139442 10 H 0.137859 11 H 0.181083 12 N -0.701944 13 H 0.325625 14 C 0.596284 15 O -0.487047 16 C -0.552448 17 H 0.184808 18 H 0.167638 19 H 0.167664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351611 2 C -0.081063 3 C 0.004683 4 C 0.012564 5 C -0.005865 6 C 0.017489 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.376319 13 H 0.000000 14 C 0.596284 15 O -0.487047 16 C -0.032338 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.456321 2 C -0.123114 3 C 0.043997 4 C -0.093757 5 C 0.055486 6 C -0.149713 7 H 0.009250 8 H 0.019546 9 H 0.026441 10 H 0.017892 11 H 0.103831 12 N -0.871835 13 H 0.166850 14 C 1.128702 15 O -0.715539 16 C -0.070604 17 H 0.014527 18 H -0.009140 19 H -0.009142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.456321 2 C -0.113864 3 C 0.063543 4 C -0.067316 5 C 0.073378 6 C -0.045882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.704985 13 H 0.000000 14 C 1.128702 15 O -0.715539 16 C -0.074358 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1714.1657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4814 Y= -3.3912 Z= 0.0008 Tot= 3.4252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5184 YY= -55.1832 ZZ= -60.9845 XY= 7.5101 XZ= -0.0016 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3770 YY= 0.7122 ZZ= -5.0892 XY= 7.5101 XZ= -0.0016 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9944 YYY= -6.9941 ZZZ= -0.0020 XYY= 7.6342 XXY= -13.5393 XXZ= 0.0031 XZZ= -11.4878 YZZ= 0.9952 YYZ= 0.0031 XYZ= -0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1653.2174 YYYY= -396.6728 ZZZZ= -66.2322 XXXY= 17.9020 XXXZ= -0.0133 YYYX= 14.0494 YYYZ= 0.0369 ZZZX= -0.0064 ZZZY= 0.0535 XXYY= -364.2322 XXZZ= -323.2896 YYZZ= -85.5353 XXYZ= 0.0140 YYXZ= -0.0087 ZZXY= -0.3284 N-N= 4.839163439879D+02 E-N=-1.991087463836D+03 KE= 4.360585791543D+02 Exact polarizability: 134.919 0.439 97.195 0.001 -0.016 38.691 Approx polarizability: 188.533 -5.201 172.945 0.003 -0.032 57.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002201168 0.000665227 0.000000832 2 6 -0.000459973 0.000286765 -0.000000077 3 6 0.000144912 -0.000267167 -0.000000352 4 6 -0.000033572 0.000171727 0.000000505 5 6 0.000247882 0.000110826 -0.000000635 6 6 -0.000482860 -0.000370949 -0.000000418 7 1 0.000020158 -0.000150842 -0.000000041 8 1 -0.000046638 0.000192474 -0.000000103 9 1 -0.000214499 -0.000067019 0.000000124 10 1 0.000044053 -0.000126565 0.000000102 11 1 0.000219618 0.000023276 0.000000396 12 7 -0.003543746 0.000630908 -0.000004259 13 1 0.000243779 0.000009844 -0.000000788 14 6 0.003567890 -0.001620501 0.000016214 15 8 -0.001396154 0.000854650 -0.000006439 16 6 -0.000514385 -0.000293950 -0.000004669 17 1 -0.000054926 0.000104052 -0.000000085 18 1 0.000029594 -0.000075831 0.000022067 19 1 0.000027700 -0.000076923 -0.000022373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567890 RMS 0.000813907 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9163439879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 483.9163439879 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) = -440.267856168 A.U. after 10 cycles Convg = 0.7067D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 168 NOA= 36 NOB= 36 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 90.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12095 -14.37671 -10.29732 -10.23536 -10.19601 Alpha occ. eigenvalues -- -10.19080 -10.18969 -10.18829 -10.18378 -10.18100 Alpha occ. eigenvalues -- -1.03946 -0.94126 -0.84421 -0.76247 -0.74381 Alpha occ. eigenvalues -- -0.72039 -0.62981 -0.61179 -0.56665 -0.53541 Alpha occ. eigenvalues -- -0.49072 -0.48073 -0.45517 -0.43736 -0.43636 Alpha occ. eigenvalues -- -0.41838 -0.40720 -0.40240 -0.39581 -0.36002 Alpha occ. eigenvalues -- -0.35646 -0.34403 -0.30489 -0.25365 -0.24842 Alpha occ. eigenvalues -- -0.21763 Alpha virt. eigenvalues -- -0.00886 0.00181 0.04438 0.07038 0.09712 Alpha virt. eigenvalues -- 0.12349 0.14525 0.15806 0.16164 0.16679 Alpha virt. eigenvalues -- 0.18158 0.18765 0.20008 0.21686 0.25465 Alpha virt. eigenvalues -- 0.29576 0.30443 0.32362 0.33765 0.35307 Alpha virt. eigenvalues -- 0.38950 0.48324 0.51477 0.51559 0.53558 Alpha virt. eigenvalues -- 0.53729 0.55165 0.56442 0.57733 0.58892 Alpha virt. eigenvalues -- 0.59600 0.59727 0.60440 0.61674 0.62172 Alpha virt. eigenvalues -- 0.63629 0.64329 0.66778 0.67009 0.70674 Alpha virt. eigenvalues -- 0.73296 0.76579 0.81236 0.82262 0.82722 Alpha virt. eigenvalues -- 0.84024 0.85346 0.86092 0.86222 0.87644 Alpha virt. eigenvalues -- 0.89426 0.91214 0.94157 0.95221 0.95461 Alpha virt. eigenvalues -- 0.96622 1.02017 1.02523 1.03385 1.08701 Alpha virt. eigenvalues -- 1.12356 1.16585 1.17979 1.25180 1.25809 Alpha virt. eigenvalues -- 1.29223 1.30128 1.37122 1.37831 1.38675 Alpha virt. eigenvalues -- 1.43089 1.45400 1.46416 1.49227 1.50317 Alpha virt. eigenvalues -- 1.51569 1.52809 1.57163 1.65552 1.74653 Alpha virt. eigenvalues -- 1.78568 1.80239 1.81321 1.82833 1.84748 Alpha virt. eigenvalues -- 1.88522 1.88598 1.91979 1.94826 1.96778 Alpha virt. eigenvalues -- 1.98301 2.04133 2.05409 2.09820 2.12890 Alpha virt. eigenvalues -- 2.14566 2.15143 2.16764 2.19919 2.23524 Alpha virt. eigenvalues -- 2.29333 2.31235 2.33603 2.35150 2.37580 Alpha virt. eigenvalues -- 2.43562 2.43717 2.53412 2.59340 2.62543 Alpha virt. eigenvalues -- 2.64513 2.67715 2.69399 2.73891 2.75424 Alpha virt. eigenvalues -- 2.77760 2.82727 2.93932 2.96732 3.02123 Alpha virt. eigenvalues -- 3.28583 3.42894 4.02921 4.08881 4.09871 Alpha virt. eigenvalues -- 4.11848 4.14830 4.20326 4.33281 4.35905 Alpha virt. eigenvalues -- 4.48426 4.72007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.521662 0.504360 -0.007947 -0.037211 -0.011257 0.563018 2 C 0.504360 5.035466 0.543657 -0.041677 -0.043982 -0.065463 3 C -0.007947 0.543657 4.824075 0.550669 -0.022893 -0.043094 4 C -0.037211 -0.041677 0.550669 4.863719 0.544474 -0.036139 5 C -0.011257 -0.043982 -0.022893 0.544474 4.895823 0.499290 6 C 0.563018 -0.065463 -0.043094 -0.036139 0.499290 5.007534 7 H -0.048433 0.347053 -0.036195 0.004745 0.000365 0.005813 8 H 0.003765 -0.039713 0.358599 -0.041345 0.004653 0.000723 9 H 0.000527 0.005201 -0.042912 0.360067 -0.044306 0.004553 10 H 0.003499 0.000921 0.004854 -0.044272 0.356563 -0.040623 11 H -0.028033 0.005907 0.000098 0.004353 -0.041653 0.338922 12 N 0.232509 -0.055204 0.004871 0.000402 0.005088 -0.064540 13 H -0.027628 -0.005473 0.000016 -0.000012 -0.000038 0.005311 14 C -0.023855 0.005118 -0.000109 0.000009 0.000390 -0.003619 15 O -0.003481 0.000289 -0.000005 -0.000001 0.000774 -0.009099 16 C 0.005423 -0.000422 0.000001 0.000000 0.000005 0.000416 17 H -0.000086 0.000003 0.000000 0.000000 0.000000 -0.000004 18 H -0.000085 0.000004 0.000000 0.000000 0.000000 -0.000013 19 H -0.000086 0.000004 0.000000 0.000000 0.000000 -0.000013 7 8 9 10 11 12 1 C -0.048433 0.003765 0.000527 0.003499 -0.028033 0.232509 2 C 0.347053 -0.039713 0.005201 0.000921 0.005907 -0.055204 3 C -0.036195 0.358599 -0.042912 0.004854 0.000098 0.004871 4 C 0.004745 -0.041345 0.360067 -0.044272 0.004353 0.000402 5 C 0.000365 0.004653 -0.044306 0.356563 -0.041653 0.005088 6 C 0.005813 0.000723 0.004553 -0.040623 0.338922 -0.064540 7 H 0.605535 -0.006074 -0.000175 0.000016 -0.000147 -0.009676 8 H -0.006074 0.587100 -0.005447 -0.000195 0.000011 -0.000111 9 H -0.000175 -0.005447 0.603500 -0.005705 -0.000130 0.000004 10 H 0.000016 -0.000195 -0.005705 0.608105 -0.005510 -0.000116 11 H -0.000147 0.000011 -0.000130 -0.005510 0.531804 -0.013029 12 N -0.009676 -0.000111 0.000004 -0.000116 -0.013029 7.277225 13 H 0.008871 -0.000017 0.000000 0.000004 -0.000188 0.296177 14 C 0.000137 0.000001 0.000000 -0.000003 0.002690 0.237336 15 O 0.000003 0.000000 0.000000 -0.000004 0.026400 -0.091166 16 C -0.000009 0.000000 0.000000 0.000000 0.000524 -0.127673 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.004855 18 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.002717 19 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.002710 13 14 15 16 17 18 1 C -0.027628 -0.023855 -0.003481 0.005423 -0.000086 -0.000085 2 C -0.005473 0.005118 0.000289 -0.000422 0.000003 0.000004 3 C 0.000016 -0.000109 -0.000005 0.000001 0.000000 0.000000 4 C -0.000012 0.000009 -0.000001 0.000000 0.000000 0.000000 5 C -0.000038 0.000390 0.000774 0.000005 0.000000 0.000000 6 C 0.005311 -0.003619 -0.009099 0.000416 -0.000004 -0.000013 7 H 0.008871 0.000137 0.000003 -0.000009 0.000000 -0.000005 8 H -0.000017 0.000001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000003 -0.000004 0.000000 0.000000 0.000000 11 H -0.000188 0.002690 0.026400 0.000524 0.000001 -0.000014 12 N 0.296177 0.237336 -0.091166 -0.127673 0.004855 0.002717 13 H 0.405590 -0.022437 0.003338 0.002163 -0.000164 0.000768 14 C -0.022437 4.333892 0.600121 0.343214 -0.021123 -0.022803 15 O 0.003338 0.600121 8.032598 -0.075246 0.005241 0.001188 16 C 0.002163 0.343214 -0.075246 5.338845 0.358076 0.353572 17 H -0.000164 -0.021123 0.005241 0.358076 0.505923 -0.020389 18 H 0.000768 -0.022803 0.001188 0.353572 -0.020389 0.537422 19 H 0.000766 -0.022794 0.001186 0.353578 -0.020385 -0.027877 19 1 C -0.000086 2 C 0.000004 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C -0.000013 7 H -0.000005 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000014 12 N 0.002710 13 H 0.000766 14 C -0.022794 15 O 0.001186 16 C 0.353578 17 H -0.020385 18 H -0.027877 19 H 0.537387 Mulliken atomic charges: 1 1 C 0.353340 2 C -0.196051 3 C -0.133684 4 C -0.127781 5 C -0.143297 6 C -0.162974 7 H 0.128180 8 H 0.138049 9 H 0.124824 10 H 0.122467 11 H 0.178010 12 N -0.702379 13 H 0.332955 14 C 0.593834 15 O -0.492136 16 C -0.552468 17 H 0.188051 18 H 0.175515 19 H 0.175543 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353340 2 C -0.067870 3 C 0.004365 4 C -0.002957 5 C -0.020830 6 C 0.015036 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.369424 13 H 0.000000 14 C 0.593834 15 O -0.492136 16 C -0.013358 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.480779 2 C -0.131579 3 C 0.050819 4 C -0.102446 5 C 0.059425 6 C -0.157055 7 H 0.018817 8 H 0.019536 9 H 0.014122 10 H 0.005304 11 H 0.103620 12 N -0.892994 13 H 0.173921 14 C 1.140166 15 O -0.722729 16 C -0.078355 17 H 0.018281 18 H 0.000183 19 H 0.000185 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.480779 2 C -0.112763 3 C 0.070355 4 C -0.088324 5 C 0.064729 6 C -0.053435 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.719073 13 H 0.000000 14 C 1.140166 15 O -0.722729 16 C -0.059706 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1714.3750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1693 Y= -3.8603 Z= 0.0008 Tot= 3.8640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8554 YY= -55.1615 ZZ= -60.9508 XY= 7.3564 XZ= -0.0015 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1338 YY= 0.8277 ZZ= -4.9616 XY= 7.3564 XZ= -0.0015 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1152 YYY= -9.3840 ZZZ= -0.0019 XYY= 6.3524 XXY= -16.4687 XXZ= 0.0034 XZZ= -12.0135 YZZ= 0.6846 YYZ= 0.0036 XYZ= -0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1655.3639 YYYY= -396.6965 ZZZZ= -66.1147 XXXY= 18.2989 XXXZ= -0.0125 YYYX= 12.3883 YYYZ= 0.0369 ZZZX= -0.0062 ZZZY= 0.0535 XXYY= -364.7273 XXZZ= -323.0675 YYZZ= -85.4300 XXYZ= 0.0144 YYXZ= -0.0082 ZZXY= -0.2402 N-N= 4.839163439879D+02 E-N=-1.991082766720D+03 KE= 4.360566512579D+02 Exact polarizability: 134.983 0.621 97.079 0.001 -0.016 38.610 Approx polarizability: 188.562 -4.737 172.379 0.003 -0.031 57.631 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277788 -0.000021934 0.000000984 2 6 0.000090439 -0.000106667 0.000000121 3 6 -0.000039913 -0.000304315 -0.000000296 4 6 -0.000108341 0.000386404 0.000000511 5 6 0.000079982 -0.000399938 -0.000000441 6 6 0.000011025 0.000181759 -0.000000502 7 1 0.000168081 0.000160557 -0.000000187 8 1 -0.000162472 0.000085243 -0.000000132 9 1 0.000063922 -0.000100678 0.000000078 10 1 0.000077529 0.000202224 -0.000000048 11 1 -0.000111385 -0.000168540 0.000000386 12 7 -0.000324488 0.000664045 -0.000004086 13 1 -0.000035238 -0.000137014 -0.000000885 14 6 0.000217842 -0.002320150 0.000016052 15 8 0.000145669 0.001881366 -0.000006484 16 6 0.000248131 0.000135036 -0.000004523 17 1 -0.000058206 -0.000066443 -0.000000183 18 1 0.000008482 -0.000034924 -0.000156631 19 1 0.000006729 -0.000036031 0.000156265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320150 RMS 0.000427943 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9163439879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 483.9163439879 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) = -440.262810008 A.U. after 10 cycles Convg = 0.7214D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 168 NOA= 36 NOB= 36 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 90.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11968 -14.37837 -10.29710 -10.23610 -10.19933 Alpha occ. eigenvalues -- -10.19374 -10.19228 -10.18565 -10.18334 -10.17920 Alpha occ. eigenvalues -- -1.03833 -0.94245 -0.84465 -0.76394 -0.74415 Alpha occ. eigenvalues -- -0.72190 -0.63058 -0.61259 -0.56770 -0.53642 Alpha occ. eigenvalues -- -0.49135 -0.48142 -0.45729 -0.43813 -0.43626 Alpha occ. eigenvalues -- -0.41877 -0.40777 -0.40243 -0.39788 -0.35961 Alpha occ. eigenvalues -- -0.35660 -0.34383 -0.30452 -0.25213 -0.24859 Alpha occ. eigenvalues -- -0.21792 Alpha virt. eigenvalues -- -0.00878 0.00151 0.04375 0.06247 0.09503 Alpha virt. eigenvalues -- 0.11868 0.14463 0.15681 0.15839 0.16630 Alpha virt. eigenvalues -- 0.17873 0.18424 0.20143 0.21971 0.25413 Alpha virt. eigenvalues -- 0.29450 0.30499 0.32277 0.33774 0.35315 Alpha virt. eigenvalues -- 0.38944 0.48280 0.51425 0.51448 0.53465 Alpha virt. eigenvalues -- 0.53588 0.55127 0.56300 0.57604 0.58810 Alpha virt. eigenvalues -- 0.59476 0.59668 0.60245 0.61674 0.62307 Alpha virt. eigenvalues -- 0.63556 0.64118 0.66767 0.67099 0.70776 Alpha virt. eigenvalues -- 0.73219 0.76509 0.81038 0.81760 0.83028 Alpha virt. eigenvalues -- 0.84049 0.85478 0.85719 0.85762 0.87618 Alpha virt. eigenvalues -- 0.89207 0.91262 0.93984 0.95017 0.95425 Alpha virt. eigenvalues -- 0.96701 1.02134 1.02568 1.03725 1.08702 Alpha virt. eigenvalues -- 1.12375 1.16501 1.17902 1.25149 1.25910 Alpha virt. eigenvalues -- 1.29159 1.30335 1.36883 1.37724 1.38719 Alpha virt. eigenvalues -- 1.43063 1.45353 1.46383 1.49202 1.50354 Alpha virt. eigenvalues -- 1.51568 1.52665 1.57168 1.65647 1.74643 Alpha virt. eigenvalues -- 1.78487 1.80433 1.81281 1.82738 1.84690 Alpha virt. eigenvalues -- 1.88373 1.88578 1.91992 1.94827 1.96719 Alpha virt. eigenvalues -- 1.98313 2.04166 2.05388 2.09853 2.12755 Alpha virt. eigenvalues -- 2.14548 2.15094 2.16739 2.19676 2.23489 Alpha virt. eigenvalues -- 2.29275 2.31209 2.33402 2.35026 2.37490 Alpha virt. eigenvalues -- 2.43408 2.43695 2.53433 2.59343 2.62447 Alpha virt. eigenvalues -- 2.64527 2.67682 2.69434 2.73857 2.75407 Alpha virt. eigenvalues -- 2.77727 2.82743 2.93965 2.96953 3.02118 Alpha virt. eigenvalues -- 3.28538 3.42871 4.02863 4.08808 4.09915 Alpha virt. eigenvalues -- 4.11897 4.14772 4.20241 4.33259 4.35825 Alpha virt. eigenvalues -- 4.48383 4.71974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.522380 0.505433 -0.007659 -0.037227 -0.011115 0.562748 2 C 0.505433 5.043514 0.542975 -0.041188 -0.043751 -0.065614 3 C -0.007659 0.542975 4.831045 0.550797 -0.023150 -0.043165 4 C -0.037227 -0.041188 0.550797 4.862121 0.544242 -0.036808 5 C -0.011115 -0.043751 -0.023150 0.544242 4.886815 0.500616 6 C 0.562748 -0.065614 -0.043165 -0.036808 0.500616 5.000929 7 H -0.049526 0.342721 -0.039460 0.004969 0.000290 0.006126 8 H 0.003963 -0.043052 0.356219 -0.041979 0.004814 0.000691 9 H 0.000549 0.005138 -0.044375 0.360657 -0.041702 0.004486 10 H 0.003276 0.000962 0.004645 -0.042340 0.359446 -0.037679 11 H -0.028425 0.005638 0.000161 0.004189 -0.038728 0.340893 12 N 0.231642 -0.055649 0.004941 0.000387 0.005070 -0.064192 13 H -0.028248 -0.006070 -0.000014 -0.000009 -0.000048 0.005408 14 C -0.024163 0.005161 -0.000101 0.000007 0.000414 -0.003454 15 O -0.003418 0.000293 -0.000005 -0.000002 0.000764 -0.008693 16 C 0.005426 -0.000434 0.000001 0.000000 0.000005 0.000422 17 H -0.000081 0.000003 0.000000 0.000000 0.000000 -0.000004 18 H -0.000078 0.000003 0.000000 0.000000 0.000000 -0.000013 19 H -0.000078 0.000003 0.000000 0.000000 0.000000 -0.000013 7 8 9 10 11 12 1 C -0.049526 0.003963 0.000549 0.003276 -0.028425 0.231642 2 C 0.342721 -0.043052 0.005138 0.000962 0.005638 -0.055649 3 C -0.039460 0.356219 -0.044375 0.004645 0.000161 0.004941 4 C 0.004969 -0.041979 0.360657 -0.042340 0.004189 0.000387 5 C 0.000290 0.004814 -0.041702 0.359446 -0.038728 0.005070 6 C 0.006126 0.000691 0.004486 -0.037679 0.340893 -0.064192 7 H 0.635769 -0.006565 -0.000179 0.000016 -0.000148 -0.010353 8 H -0.006565 0.610931 -0.005585 -0.000194 0.000011 -0.000114 9 H -0.000179 -0.005585 0.597131 -0.005415 -0.000128 0.000004 10 H 0.000016 -0.000194 -0.005415 0.578555 -0.005098 -0.000111 11 H -0.000148 0.000011 -0.000128 -0.005098 0.513306 -0.012555 12 N -0.010353 -0.000114 0.000004 -0.000111 -0.012555 7.289761 13 H 0.009458 -0.000018 0.000000 0.000004 -0.000183 0.293833 14 C 0.000134 0.000001 0.000000 -0.000003 0.002501 0.231267 15 O 0.000003 0.000000 0.000000 -0.000004 0.025407 -0.090817 16 C -0.000010 0.000000 0.000000 0.000000 0.000515 -0.131112 17 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004705 18 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.003208 19 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.003201 13 14 15 16 17 18 1 C -0.028248 -0.024163 -0.003418 0.005426 -0.000081 -0.000078 2 C -0.006070 0.005161 0.000293 -0.000434 0.000003 0.000003 3 C -0.000014 -0.000101 -0.000005 0.000001 0.000000 0.000000 4 C -0.000009 0.000007 -0.000002 0.000000 0.000000 0.000000 5 C -0.000048 0.000414 0.000764 0.000005 0.000000 0.000000 6 C 0.005408 -0.003454 -0.008693 0.000422 -0.000004 -0.000013 7 H 0.009458 0.000134 0.000003 -0.000010 0.000000 -0.000005 8 H -0.000018 0.000001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000003 -0.000004 0.000000 0.000000 0.000000 11 H -0.000183 0.002501 0.025407 0.000515 0.000002 -0.000014 12 N 0.293833 0.231267 -0.090817 -0.131112 0.004705 0.003208 13 H 0.419248 -0.022802 0.003423 0.002515 -0.000177 0.000788 14 C -0.022802 4.339481 0.602419 0.338154 -0.020045 -0.023153 15 O 0.003423 0.602419 8.014619 -0.074835 0.005425 0.001137 16 C 0.002515 0.338154 -0.074835 5.351552 0.359404 0.350969 17 H -0.000177 -0.020045 0.005425 0.359404 0.492226 -0.020060 18 H 0.000788 -0.023153 0.001137 0.350969 -0.020060 0.551875 19 H 0.000786 -0.023144 0.001135 0.350976 -0.020056 -0.029930 19 1 C -0.000078 2 C 0.000003 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C -0.000013 7 H -0.000005 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000014 12 N 0.003201 13 H 0.000786 14 C -0.023144 15 O 0.001135 16 C 0.350976 17 H -0.020056 18 H -0.029930 19 H 0.551837 Mulliken atomic charges: 1 1 C 0.354602 2 C -0.196086 3 C -0.132855 4 C -0.127816 5 C -0.143982 6 C -0.162687 7 H 0.106766 8 H 0.120877 9 H 0.129419 10 H 0.143940 11 H 0.192672 12 N -0.703115 13 H 0.322107 14 C 0.597327 15 O -0.476852 16 C -0.553548 17 H 0.198657 18 H 0.165272 19 H 0.165301 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.354602 2 C -0.089320 3 C -0.011978 4 C 0.001602 5 C -0.000041 6 C 0.029985 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.381007 13 H 0.000000 14 C 0.597327 15 O -0.476852 16 C -0.024318 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.477605 2 C -0.131212 3 C 0.046341 4 C -0.103210 5 C 0.065078 6 C -0.153978 7 H 0.003093 8 H 0.005387 9 H 0.017984 10 H 0.022845 11 H 0.112166 12 N -0.890155 13 H 0.163222 14 C 1.135037 15 O -0.703575 16 C -0.074505 17 H 0.026011 18 H -0.009069 19 H -0.009066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477605 2 C -0.128120 3 C 0.051728 4 C -0.085226 5 C 0.087923 6 C -0.041812 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.726932 13 H 0.000000 14 C 1.135037 15 O -0.703575 16 C -0.066629 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1714.5093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1632 Y= -2.9266 Z= 0.0007 Tot= 2.9312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8774 YY= -55.2648 ZZ= -61.0062 XY= 7.7487 XZ= -0.0017 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1721 YY= 0.7847 ZZ= -4.9567 XY= 7.7487 XZ= -0.0017 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9333 YYY= -4.7000 ZZZ= -0.0022 XYY= 6.5789 XXY= -11.0660 XXZ= 0.0027 XZZ= -11.8216 YZZ= 1.2523 YYZ= 0.0027 XYZ= -0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1655.3791 YYYY= -397.4448 ZZZZ= -66.2972 XXXY= 19.9990 XXXZ= -0.0149 YYYX= 16.2126 YYYZ= 0.0371 ZZZX= -0.0066 ZZZY= 0.0535 XXYY= -366.0619 XXZZ= -323.7870 YYZZ= -85.6170 XXYZ= 0.0146 YYXZ= -0.0091 ZZXY= -0.1857 N-N= 4.839163439879D+02 E-N=-1.991039419597D+03 KE= 4.360576337042D+02 Exact polarizability: 134.601 0.636 97.301 0.001 -0.016 38.714 Approx polarizability: 187.895 -4.512 173.069 0.003 -0.032 57.768 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002308 0.000052556 0.000001117 2 6 0.000086723 0.000178230 -0.000000142 3 6 -0.000067420 0.000193226 -0.000000536 4 6 0.000075139 -0.000216896 0.000000541 5 6 0.000078631 0.000314349 -0.000000749 6 6 -0.000064987 -0.000127965 -0.000000563 7 1 -0.000194810 -0.000207525 0.000000037 8 1 0.000162151 -0.000087775 0.000000033 9 1 -0.000071766 0.000100663 0.000000144 10 1 -0.000110905 -0.000171739 0.000000175 11 1 0.000047455 0.000059903 0.000000462 12 7 0.000486485 -0.000705169 -0.000004027 13 1 0.000030457 0.000244482 -0.000000695 14 6 -0.000296181 0.002413056 0.000015126 15 8 -0.000013038 -0.001990269 -0.000005882 16 6 -0.000251888 -0.000030775 -0.000004651 17 1 0.000073170 -0.000022621 -0.000000196 18 1 0.000015217 0.000002594 0.000161271 19 1 0.000013259 0.000001674 -0.000161466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413056 RMS 0.000443862 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9163439879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 483.9163439879 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) = -440.265228019 A.U. after 8 cycles Convg = 0.7509D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 168 NOA= 36 NOB= 36 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 90.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12030 -14.37754 -10.29721 -10.23572 -10.19767 Alpha occ. eigenvalues -- -10.19226 -10.19098 -10.18696 -10.18355 -10.18009 Alpha occ. eigenvalues -- -1.03889 -0.94185 -0.84441 -0.76319 -0.74398 Alpha occ. eigenvalues -- -0.72114 -0.63019 -0.61218 -0.56716 -0.53590 Alpha occ. eigenvalues -- -0.49101 -0.48106 -0.45621 -0.43772 -0.43629 Alpha occ. eigenvalues -- -0.41859 -0.40739 -0.40254 -0.39683 -0.35983 Alpha occ. eigenvalues -- -0.35651 -0.34396 -0.30469 -0.25289 -0.24851 Alpha occ. eigenvalues -- -0.21776 Alpha virt. eigenvalues -- -0.00882 0.00167 0.04406 0.06644 0.09644 Alpha virt. eigenvalues -- 0.12103 0.14495 0.15741 0.16020 0.16671 Alpha virt. eigenvalues -- 0.18008 0.18559 0.20103 0.21794 0.25441 Alpha virt. eigenvalues -- 0.29513 0.30466 0.32321 0.33768 0.35310 Alpha virt. eigenvalues -- 0.38945 0.48303 0.51408 0.51548 0.53510 Alpha virt. eigenvalues -- 0.53662 0.55149 0.56372 0.57670 0.58850 Alpha virt. eigenvalues -- 0.59546 0.59690 0.60351 0.61682 0.62220 Alpha virt. eigenvalues -- 0.63597 0.64222 0.66771 0.67056 0.70724 Alpha virt. eigenvalues -- 0.73259 0.76541 0.81137 0.82033 0.82860 Alpha virt. eigenvalues -- 0.84068 0.85393 0.85892 0.86003 0.87631 Alpha virt. eigenvalues -- 0.89320 0.91226 0.94078 0.95127 0.95439 Alpha virt. eigenvalues -- 0.96650 1.02079 1.02537 1.03556 1.08704 Alpha virt. eigenvalues -- 1.12366 1.16544 1.17939 1.25166 1.25859 Alpha virt. eigenvalues -- 1.29192 1.30233 1.37002 1.37778 1.38696 Alpha virt. eigenvalues -- 1.43078 1.45376 1.46401 1.49215 1.50336 Alpha virt. eigenvalues -- 1.51567 1.52737 1.57166 1.65600 1.74649 Alpha virt. eigenvalues -- 1.78528 1.80337 1.81302 1.82786 1.84720 Alpha virt. eigenvalues -- 1.88447 1.88590 1.91986 1.94827 1.96749 Alpha virt. eigenvalues -- 1.98306 2.04150 2.05399 2.09837 2.12823 Alpha virt. eigenvalues -- 2.14558 2.15120 2.16752 2.19798 2.23507 Alpha virt. eigenvalues -- 2.29304 2.31223 2.33504 2.35088 2.37535 Alpha virt. eigenvalues -- 2.43485 2.43706 2.53423 2.59343 2.62495 Alpha virt. eigenvalues -- 2.64520 2.67699 2.69417 2.73875 2.75417 Alpha virt. eigenvalues -- 2.77744 2.82736 2.93950 2.96842 3.02120 Alpha virt. eigenvalues -- 3.28561 3.42883 4.02894 4.08850 4.09893 Alpha virt. eigenvalues -- 4.11869 4.14802 4.20283 4.33271 4.35865 Alpha virt. eigenvalues -- 4.48404 4.71991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.522035 0.504913 -0.007802 -0.037223 -0.011177 0.562922 2 C 0.504913 5.039399 0.543301 -0.041431 -0.043868 -0.065527 3 C -0.007802 0.543301 4.827479 0.550772 -0.023017 -0.043132 4 C -0.037223 -0.041431 0.550772 4.862873 0.544380 -0.036475 5 C -0.011177 -0.043868 -0.023017 0.544380 4.891226 0.499934 6 C 0.562922 -0.065527 -0.043132 -0.036475 0.499934 5.004162 7 H -0.048983 0.345007 -0.037800 0.004855 0.000328 0.005966 8 H 0.003863 -0.041360 0.357481 -0.041667 0.004732 0.000708 9 H 0.000537 0.005170 -0.043651 0.360368 -0.042998 0.004520 10 H 0.003386 0.000942 0.004748 -0.043299 0.358118 -0.039130 11 H -0.028239 0.005771 0.000129 0.004270 -0.040173 0.339965 12 N 0.232019 -0.055431 0.004907 0.000394 0.005080 -0.064371 13 H -0.027941 -0.005765 0.000001 -0.000011 -0.000043 0.005359 14 C -0.024004 0.005138 -0.000105 0.000008 0.000402 -0.003536 15 O -0.003450 0.000291 -0.000005 -0.000002 0.000769 -0.008894 16 C 0.005425 -0.000428 0.000001 0.000000 0.000005 0.000419 17 H -0.000083 0.000003 0.000000 0.000000 0.000000 -0.000004 18 H -0.000085 0.000004 0.000000 0.000000 0.000000 -0.000013 19 H -0.000078 0.000004 0.000000 0.000000 0.000000 -0.000013 7 8 9 10 11 12 1 C -0.048983 0.003863 0.000537 0.003386 -0.028239 0.232019 2 C 0.345007 -0.041360 0.005170 0.000942 0.005771 -0.055431 3 C -0.037800 0.357481 -0.043651 0.004748 0.000129 0.004907 4 C 0.004855 -0.041667 0.360368 -0.043299 0.004270 0.000394 5 C 0.000328 0.004732 -0.042998 0.358118 -0.040173 0.005080 6 C 0.005966 0.000708 0.004520 -0.039130 0.339965 -0.064371 7 H 0.620435 -0.006315 -0.000177 0.000016 -0.000148 -0.010007 8 H -0.006315 0.598879 -0.005515 -0.000194 0.000011 -0.000112 9 H -0.000177 -0.005515 0.600312 -0.005558 -0.000129 0.000004 10 H 0.000016 -0.000194 -0.005558 0.593109 -0.005299 -0.000114 11 H -0.000148 0.000011 -0.000129 -0.005299 0.522452 -0.012791 12 N -0.010007 -0.000112 0.000004 -0.000114 -0.012791 7.283522 13 H 0.009160 -0.000018 0.000000 0.000004 -0.000185 0.295060 14 C 0.000136 0.000001 0.000000 -0.000003 0.002595 0.234280 15 O 0.000003 0.000000 0.000000 -0.000004 0.025901 -0.090985 16 C -0.000010 0.000000 0.000000 0.000000 0.000519 -0.129373 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.004780 18 H -0.000005 0.000000 0.000000 0.000000 -0.000015 0.002927 19 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.002982 13 14 15 16 17 18 1 C -0.027941 -0.024004 -0.003450 0.005425 -0.000083 -0.000085 2 C -0.005765 0.005138 0.000291 -0.000428 0.000003 0.000004 3 C 0.000001 -0.000105 -0.000005 0.000001 0.000000 0.000000 4 C -0.000011 0.000008 -0.000002 0.000000 0.000000 0.000000 5 C -0.000043 0.000402 0.000769 0.000005 0.000000 0.000000 6 C 0.005359 -0.003536 -0.008894 0.000419 -0.000004 -0.000013 7 H 0.009160 0.000136 0.000003 -0.000010 0.000000 -0.000005 8 H -0.000018 0.000001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000003 -0.000004 0.000000 0.000000 0.000000 11 H -0.000185 0.002595 0.025901 0.000519 0.000001 -0.000015 12 N 0.295060 0.234280 -0.090985 -0.129373 0.004780 0.002927 13 H 0.412343 -0.022622 0.003380 0.002335 -0.000170 0.000789 14 C -0.022622 4.336670 0.601275 0.340715 -0.020582 -0.023272 15 O 0.003380 0.601275 8.023611 -0.075046 0.005335 0.001222 16 C 0.002335 0.340715 -0.075046 5.345179 0.358777 0.350319 17 H -0.000170 -0.020582 0.005335 0.358777 0.499033 -0.020936 18 H 0.000789 -0.023272 0.001222 0.350319 -0.020936 0.555123 19 H 0.000765 -0.022676 0.001103 0.354161 -0.019520 -0.028891 19 1 C -0.000078 2 C 0.000004 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C -0.000013 7 H -0.000005 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000014 12 N 0.002982 13 H 0.000765 14 C -0.022676 15 O 0.001103 16 C 0.354161 17 H -0.019520 18 H -0.028891 19 H 0.534224 Mulliken atomic charges: 1 1 C 0.353966 2 C -0.196133 3 C -0.133308 4 C -0.127815 5 C -0.143698 6 C -0.162861 7 H 0.117542 8 H 0.129505 9 H 0.127118 10 H 0.133278 11 H 0.185379 12 N -0.702770 13 H 0.327559 14 C 0.595580 15 O -0.484503 16 C -0.552998 17 H 0.193365 18 H 0.162834 19 H 0.177958 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353966 2 C -0.078591 3 C -0.003803 4 C -0.000697 5 C -0.010420 6 C 0.022518 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.375211 13 H 0.000000 14 C 0.595580 15 O -0.484503 16 C -0.018840 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.479179 2 C -0.131416 3 C 0.048566 4 C -0.102866 5 C 0.062231 6 C -0.155524 7 H 0.010994 8 H 0.012489 9 H 0.016049 10 H 0.014127 11 H 0.107905 12 N -0.891630 13 H 0.168607 14 C 1.137622 15 O -0.713171 16 C -0.076406 17 H 0.022156 18 H -0.010384 19 H 0.001473 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.479179 2 C -0.120422 3 C 0.061054 4 C -0.086817 5 C 0.076358 6 C -0.047619 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.723022 13 H 0.000000 14 C 1.137622 15 O -0.713171 16 C -0.063161 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1714.4398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1662 Y= -3.3935 Z= -0.1849 Tot= 3.4026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8658 YY= -55.2103 ZZ= -60.9787 XY= 7.5526 XZ= 0.0878 YZ= 0.0471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1524 YY= 0.8080 ZZ= -4.9604 XY= 7.5526 XZ= 0.0878 YZ= 0.0471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0232 YYY= -7.0427 ZZZ= -0.2753 XYY= 6.4703 XXY= -13.7669 XXZ= -1.2913 XZZ= -11.9171 YZZ= 0.9687 YYZ= -0.2894 XYZ= -0.1795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1655.3530 YYYY= -397.0369 ZZZZ= -66.2068 XXXY= 19.1437 XXXZ= 1.7353 YYYX= 14.3032 YYYZ= 0.1757 ZZZX= 0.2715 ZZZY= 0.1799 XXYY= -365.3798 XXZZ= -323.4290 YYZZ= -85.5223 XXYZ= 0.7116 YYXZ= 0.1453 ZZXY= -0.2136 N-N= 4.839163439879D+02 E-N=-1.991061342661D+03 KE= 4.360571192555D+02 Exact polarizability: 134.790 0.628 97.186 -0.028 -0.068 38.662 Approx polarizability: 188.227 -4.625 172.714 -0.009 -0.116 57.700 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136203 0.000016484 -0.000281825 2 6 0.000091275 0.000035420 0.000313989 3 6 -0.000057813 -0.000057655 0.000187975 4 6 -0.000018795 0.000086614 0.000255003 5 6 0.000078809 -0.000042003 0.000191647 6 6 -0.000024683 0.000024907 0.000250464 7 1 -0.000010327 -0.000008206 -0.000214595 8 1 -0.000004969 0.000008471 -0.000208240 9 1 -0.000004395 -0.000001257 -0.000222311 10 1 -0.000020544 -0.000001586 -0.000205128 11 1 -0.000029295 -0.000061542 -0.000242139 12 7 0.000079758 -0.000025447 0.000690415 13 1 -0.000001007 0.000064260 -0.000519815 14 6 -0.000035040 0.000052485 -0.000437475 15 8 0.000066387 -0.000070438 0.000634958 16 6 -0.000004832 0.000056674 -0.000169653 17 1 0.000008544 -0.000049521 -0.000155410 18 1 0.000062079 -0.000177477 0.000074712 19 1 -0.000038950 0.000149817 0.000057429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690415 RMS 0.000195012 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9163439879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 483.9163439879 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) = -440.265229162 A.U. after 8 cycles Convg = 0.7323D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 168 NOA= 36 NOB= 36 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 90.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12031 -14.37753 -10.29721 -10.23572 -10.19767 Alpha occ. eigenvalues -- -10.19226 -10.19098 -10.18696 -10.18355 -10.18009 Alpha occ. eigenvalues -- -1.03889 -0.94185 -0.84441 -0.76319 -0.74398 Alpha occ. eigenvalues -- -0.72114 -0.63019 -0.61218 -0.56716 -0.53590 Alpha occ. eigenvalues -- -0.49101 -0.48106 -0.45621 -0.43772 -0.43629 Alpha occ. eigenvalues -- -0.41859 -0.40739 -0.40254 -0.39683 -0.35983 Alpha occ. eigenvalues -- -0.35651 -0.34396 -0.30469 -0.25289 -0.24851 Alpha occ. eigenvalues -- -0.21776 Alpha virt. eigenvalues -- -0.00882 0.00167 0.04406 0.06645 0.09644 Alpha virt. eigenvalues -- 0.12103 0.14495 0.15741 0.16020 0.16671 Alpha virt. eigenvalues -- 0.18008 0.18559 0.20103 0.21794 0.25441 Alpha virt. eigenvalues -- 0.29513 0.30466 0.32321 0.33768 0.35310 Alpha virt. eigenvalues -- 0.38945 0.48303 0.51408 0.51547 0.53510 Alpha virt. eigenvalues -- 0.53662 0.55149 0.56372 0.57670 0.58850 Alpha virt. eigenvalues -- 0.59546 0.59690 0.60351 0.61682 0.62220 Alpha virt. eigenvalues -- 0.63597 0.64222 0.66771 0.67056 0.70724 Alpha virt. eigenvalues -- 0.73259 0.76541 0.81137 0.82033 0.82860 Alpha virt. eigenvalues -- 0.84068 0.85393 0.85894 0.86001 0.87631 Alpha virt. eigenvalues -- 0.89320 0.91226 0.94078 0.95127 0.95439 Alpha virt. eigenvalues -- 0.96650 1.02079 1.02537 1.03556 1.08704 Alpha virt. eigenvalues -- 1.12366 1.16544 1.17939 1.25166 1.25859 Alpha virt. eigenvalues -- 1.29192 1.30233 1.37002 1.37778 1.38696 Alpha virt. eigenvalues -- 1.43078 1.45376 1.46401 1.49215 1.50336 Alpha virt. eigenvalues -- 1.51567 1.52737 1.57166 1.65600 1.74649 Alpha virt. eigenvalues -- 1.78528 1.80337 1.81302 1.82786 1.84720 Alpha virt. eigenvalues -- 1.88447 1.88590 1.91985 1.94827 1.96749 Alpha virt. eigenvalues -- 1.98306 2.04150 2.05399 2.09837 2.12823 Alpha virt. eigenvalues -- 2.14558 2.15120 2.16752 2.19798 2.23507 Alpha virt. eigenvalues -- 2.29304 2.31223 2.33504 2.35088 2.37535 Alpha virt. eigenvalues -- 2.43485 2.43706 2.53423 2.59343 2.62495 Alpha virt. eigenvalues -- 2.64520 2.67699 2.69417 2.73875 2.75417 Alpha virt. eigenvalues -- 2.77744 2.82736 2.93950 2.96842 3.02120 Alpha virt. eigenvalues -- 3.28561 3.42883 4.02894 4.08850 4.09893 Alpha virt. eigenvalues -- 4.11869 4.14802 4.20283 4.33271 4.35865 Alpha virt. eigenvalues -- 4.48404 4.71991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.522036 0.504913 -0.007802 -0.037223 -0.011177 0.562922 2 C 0.504913 5.039396 0.543301 -0.041431 -0.043868 -0.065527 3 C -0.007802 0.543301 4.827476 0.550772 -0.023017 -0.043132 4 C -0.037223 -0.041431 0.550772 4.862874 0.544380 -0.036474 5 C -0.011177 -0.043868 -0.023017 0.544380 4.891229 0.499933 6 C 0.562922 -0.065527 -0.043132 -0.036474 0.499933 5.004164 7 H -0.048982 0.345008 -0.037799 0.004855 0.000328 0.005966 8 H 0.003862 -0.041359 0.357482 -0.041666 0.004732 0.000708 9 H 0.000537 0.005170 -0.043651 0.360368 -0.042999 0.004520 10 H 0.003386 0.000942 0.004748 -0.043299 0.358117 -0.039131 11 H -0.028239 0.005771 0.000129 0.004270 -0.040174 0.339964 12 N 0.232019 -0.055431 0.004907 0.000394 0.005080 -0.064371 13 H -0.027940 -0.005765 0.000001 -0.000011 -0.000043 0.005359 14 C -0.024004 0.005138 -0.000105 0.000008 0.000402 -0.003536 15 O -0.003451 0.000291 -0.000005 -0.000002 0.000769 -0.008894 16 C 0.005425 -0.000428 0.000001 0.000000 0.000005 0.000419 17 H -0.000083 0.000003 0.000000 0.000000 0.000000 -0.000004 18 H -0.000078 0.000004 0.000000 0.000000 0.000000 -0.000013 19 H -0.000086 0.000004 0.000000 0.000000 0.000000 -0.000013 7 8 9 10 11 12 1 C -0.048982 0.003862 0.000537 0.003386 -0.028239 0.232019 2 C 0.345008 -0.041359 0.005170 0.000942 0.005771 -0.055431 3 C -0.037799 0.357482 -0.043651 0.004748 0.000129 0.004907 4 C 0.004855 -0.041666 0.360368 -0.043299 0.004270 0.000394 5 C 0.000328 0.004732 -0.042999 0.358117 -0.040174 0.005080 6 C 0.005966 0.000708 0.004520 -0.039131 0.339964 -0.064371 7 H 0.620427 -0.006315 -0.000177 0.000016 -0.000148 -0.010007 8 H -0.006315 0.598872 -0.005515 -0.000194 0.000011 -0.000112 9 H -0.000177 -0.005515 0.600313 -0.005558 -0.000129 0.000004 10 H 0.000016 -0.000194 -0.005558 0.593117 -0.005300 -0.000114 11 H -0.000148 0.000011 -0.000129 -0.005300 0.522458 -0.012791 12 N -0.010007 -0.000112 0.000004 -0.000114 -0.012791 7.283517 13 H 0.009159 -0.000018 0.000000 0.000004 -0.000185 0.295061 14 C 0.000136 0.000001 0.000000 -0.000003 0.002596 0.234281 15 O 0.000003 0.000000 0.000000 -0.000004 0.025901 -0.090985 16 C -0.000010 0.000000 0.000000 0.000000 0.000519 -0.129372 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.004780 18 H -0.000005 0.000000 0.000000 0.000000 -0.000014 0.002988 19 H -0.000005 0.000000 0.000000 0.000000 -0.000015 0.002921 13 14 15 16 17 18 1 C -0.027940 -0.024004 -0.003451 0.005425 -0.000083 -0.000078 2 C -0.005765 0.005138 0.000291 -0.000428 0.000003 0.000004 3 C 0.000001 -0.000105 -0.000005 0.000001 0.000000 0.000000 4 C -0.000011 0.000008 -0.000002 0.000000 0.000000 0.000000 5 C -0.000043 0.000402 0.000769 0.000005 0.000000 0.000000 6 C 0.005359 -0.003536 -0.008894 0.000419 -0.000004 -0.000013 7 H 0.009159 0.000136 0.000003 -0.000010 0.000000 -0.000005 8 H -0.000018 0.000001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000003 -0.000004 0.000000 0.000000 0.000000 11 H -0.000185 0.002596 0.025901 0.000519 0.000001 -0.000014 12 N 0.295061 0.234281 -0.090985 -0.129372 0.004780 0.002988 13 H 0.412339 -0.022622 0.003380 0.002335 -0.000170 0.000767 14 C -0.022622 4.336672 0.601274 0.340715 -0.020582 -0.022686 15 O 0.003380 0.601274 8.023615 -0.075046 0.005335 0.001105 16 C 0.002335 0.340715 -0.075046 5.345177 0.358778 0.354156 17 H -0.000170 -0.020582 0.005335 0.358778 0.499027 -0.019523 18 H 0.000767 -0.022686 0.001105 0.354156 -0.019523 0.534261 19 H 0.000787 -0.023263 0.001220 0.350326 -0.020932 -0.028892 19 1 C -0.000086 2 C 0.000004 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C -0.000013 7 H -0.000005 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000015 12 N 0.002921 13 H 0.000787 14 C -0.023263 15 O 0.001220 16 C 0.350326 17 H -0.020932 18 H -0.028892 19 H 0.555087 Mulliken atomic charges: 1 1 C 0.353965 2 C -0.196133 3 C -0.133308 4 C -0.127815 5 C -0.143698 6 C -0.162861 7 H 0.117548 8 H 0.129510 9 H 0.127117 10 H 0.133272 11 H 0.185375 12 N -0.702769 13 H 0.327562 14 C 0.595579 15 O -0.484507 16 C -0.552999 17 H 0.193370 18 H 0.177929 19 H 0.162861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353965 2 C -0.078585 3 C -0.003798 4 C -0.000698 5 C -0.010426 6 C 0.022514 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.375207 13 H 0.000000 14 C 0.595579 15 O -0.484507 16 C -0.018839 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.479179 2 C -0.131415 3 C 0.048568 4 C -0.102866 5 C 0.062229 6 C -0.155525 7 H 0.010998 8 H 0.012492 9 H 0.016048 10 H 0.014123 11 H 0.107903 12 N -0.891629 13 H 0.168610 14 C 1.137621 15 O -0.713176 16 C -0.076405 17 H 0.022159 18 H 0.001469 19 H -0.010383 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.479179 2 C -0.120418 3 C 0.061060 4 C -0.086817 5 C 0.076352 6 C -0.047622 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.723019 13 H 0.000000 14 C 1.137621 15 O -0.713176 16 C -0.063159 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1714.4397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1662 Y= -3.3937 Z= 0.1865 Tot= 3.4029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8658 YY= -55.2103 ZZ= -60.9787 XY= 7.5524 XZ= -0.0910 YZ= -0.0503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1524 YY= 0.8080 ZZ= -4.9604 XY= 7.5524 XZ= -0.0910 YZ= -0.0503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0231 YYY= -7.0436 ZZZ= 0.2712 XYY= 6.4704 XXY= -13.7675 XXZ= 1.2975 XZZ= -11.9170 YZZ= 0.9684 YYZ= 0.2956 XYZ= 0.1681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1655.3523 YYYY= -397.0366 ZZZZ= -66.2067 XXXY= 19.1412 XXXZ= -1.7628 YYYX= 14.3022 YYYZ= -0.1017 ZZZX= -0.2843 ZZZY= -0.0729 XXYY= -365.3798 XXZZ= -323.4290 YYZZ= -85.5223 XXYZ= -0.6826 YYXZ= -0.1626 ZZXY= -0.2138 N-N= 4.839163439879D+02 E-N=-1.991061353022D+03 KE= 4.360571194168D+02 Exact polarizability: 134.790 0.628 97.186 0.030 0.036 38.662 Approx polarizability: 188.228 -4.625 172.713 0.015 0.053 57.700 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136264 0.000016490 0.000283928 2 6 0.000091362 0.000035209 -0.000313999 3 6 -0.000057892 -0.000057908 -0.000188796 4 6 -0.000018834 0.000086538 -0.000253955 5 6 0.000078896 -0.000042277 -0.000192850 6 6 -0.000024736 0.000024879 -0.000251535 7 1 -0.000010229 -0.000007955 0.000214443 8 1 -0.000005078 0.000008668 0.000208141 9 1 -0.000004366 -0.000001173 0.000222533 10 1 -0.000020492 -0.000001339 0.000205259 11 1 -0.000029353 -0.000061441 0.000242987 12 7 0.000079481 -0.000025422 -0.000698521 13 1 -0.000001034 0.000064469 0.000518233 14 6 -0.000034715 0.000051414 0.000468649 15 8 0.000066434 -0.000069640 -0.000647327 16 6 -0.000004718 0.000056622 0.000160487 17 1 0.000008620 -0.000049595 0.000155033 18 1 -0.000037198 0.000150892 -0.000057664 19 1 0.000060118 -0.000178432 -0.000075045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698521 RMS 0.000197390 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= 2 J= 1 Difference= 7.7875048713D-04 Isotropic polarizability= 90.22 Bohr**3. 1 2 3 1 0.134817D+03 2 0.628623D+00 0.971873D+02 3 0.122533D-02 -0.164250D-01 0.386616D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.4120995385D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 5.2660415233D-03 Max difference in off-diagonal hyperpolarizabilities= 1.7339122590D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.246351D+02 K= 2 block: 1 2 1 0.101207D+03 2 -0.414768D+01 -0.586297D+02 K= 3 block: 1 2 3 1 -0.300553D-01 2 -0.684895D-02 0.183866D-01 3 -0.151912D+02 -0.273538D+02 -0.496112D-02 Full mass-weighted force constant matrix: Low frequencies --- -46.6544 -0.0009 -0.0006 0.0008 6.3370 10.1831 Low frequencies --- 14.7891 56.7456 87.1746 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.7946134 2.5449958 59.1718994 Diagonal vibrational hyperpolarizability: -89.9755799 -7.7412738 -0.2931536 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 -- -46.3518 56.6976 87.1502 Red. masses -- 1.1148 5.2017 3.0726 Frc consts -- 0.0014 0.0099 0.0137 IR Inten -- 0.1670 4.2450 2.9300 Raman Activ -- 0.1759 1.5302 1.6381 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.13 2 6 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.10 3 6 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.05 4 6 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.16 5 6 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 0.09 6 6 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 -0.06 7 1 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 -0.16 8 1 0.00 0.00 -0.01 0.00 0.00 0.38 0.00 0.00 0.08 9 1 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 0.28 10 1 0.00 0.00 -0.04 0.00 0.00 -0.26 0.00 0.00 0.16 11 1 0.00 0.00 0.01 0.00 0.00 -0.39 0.00 0.00 -0.11 12 7 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 -0.17 13 1 0.00 0.00 0.09 0.00 0.00 -0.35 0.00 0.00 -0.07 14 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.02 15 8 0.00 0.00 -0.02 0.00 0.00 0.35 0.00 0.00 -0.12 16 6 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.27 17 1 0.00 0.00 0.48 0.00 0.00 0.06 0.00 0.00 0.64 18 1 0.18 -0.46 -0.36 0.01 -0.15 -0.18 0.27 -0.16 0.18 19 1 -0.18 0.46 -0.36 -0.01 0.15 -0.18 -0.27 0.16 0.18 4 5 6 A A A Frequencies -- 174.4802 254.1993 335.4061 Red. masses -- 4.4102 4.1791 3.8326 Frc consts -- 0.0791 0.1591 0.2540 IR Inten -- 6.2368 0.1325 1.0556 Raman Activ -- 0.5025 2.5599 3.9240 Depolar (P) -- 0.2595 0.7500 0.2878 Depolar (U) -- 0.4120 0.8571 0.4469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.00 0.00 0.00 0.10 0.03 0.01 0.00 2 6 0.07 -0.06 0.00 0.00 0.00 0.24 0.10 0.05 0.00 3 6 0.05 0.09 0.00 0.00 0.00 0.01 0.12 0.03 0.00 4 6 -0.07 0.13 0.00 0.00 0.00 -0.23 0.17 0.02 0.00 5 6 -0.17 0.04 0.00 0.00 0.00 0.03 0.14 -0.01 0.00 6 6 -0.13 -0.10 0.00 0.00 0.00 0.23 0.12 -0.01 0.00 7 1 0.18 -0.09 0.00 0.00 0.00 0.34 0.14 0.03 0.00 8 1 0.13 0.16 0.00 0.00 0.00 -0.02 0.09 0.00 0.00 9 1 -0.09 0.23 0.00 0.00 0.00 -0.52 0.17 0.01 0.00 10 1 -0.28 0.08 0.00 0.00 0.00 0.00 0.12 0.00 0.00 11 1 -0.20 -0.17 0.00 0.00 0.00 0.29 0.15 0.03 0.00 12 7 -0.02 -0.16 0.00 0.00 0.00 -0.29 -0.03 -0.04 0.00 13 1 -0.07 -0.15 0.00 0.00 0.00 -0.37 0.03 -0.05 0.00 14 6 0.07 -0.03 0.00 0.00 0.00 -0.11 -0.12 -0.10 0.00 15 8 0.26 -0.04 0.00 0.00 0.00 -0.01 -0.15 -0.10 0.00 16 6 -0.07 0.23 0.00 0.00 0.00 0.07 -0.29 0.12 0.00 17 1 0.09 0.41 0.00 0.00 0.00 0.23 -0.06 0.38 0.00 18 1 -0.21 0.25 0.00 0.16 -0.02 0.07 -0.48 0.15 0.00 19 1 -0.21 0.25 0.00 -0.16 0.02 0.07 -0.48 0.15 0.00 7 8 9 A A A Frequencies -- 348.6372 420.0119 516.1460 Red. masses -- 5.7879 3.1347 2.4724 Frc consts -- 0.4145 0.3258 0.3881 IR Inten -- 0.7812 0.0336 26.9639 Raman Activ -- 2.3462 0.1148 0.4236 Depolar (P) -- 0.5279 0.7500 0.7500 Depolar (U) -- 0.6910 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.25 2 6 -0.18 0.18 0.00 0.00 0.00 0.22 0.00 0.00 0.01 3 6 -0.17 -0.02 0.00 0.00 0.00 -0.22 0.00 0.00 -0.11 4 6 -0.03 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.16 5 6 0.09 0.03 0.00 0.00 0.00 0.22 0.00 0.00 -0.12 6 6 0.03 0.23 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 7 1 -0.32 0.23 0.00 0.00 0.00 0.44 0.00 0.00 -0.26 8 1 -0.28 -0.12 0.00 0.00 0.00 -0.46 0.00 0.00 -0.39 9 1 -0.01 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.21 10 1 0.23 -0.01 0.00 0.00 0.00 0.46 0.00 0.00 -0.40 11 1 0.14 0.32 0.00 0.00 0.00 -0.44 0.00 0.00 -0.25 12 7 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.52 14 6 0.04 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 15 8 0.28 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.03 16 6 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.05 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.14 18 1 -0.17 0.00 0.00 -0.02 -0.01 -0.01 0.19 0.06 0.08 19 1 -0.17 0.00 0.00 0.02 0.01 -0.01 -0.19 -0.06 0.08 10 11 12 A A A Frequencies -- 540.8241 541.4110 614.9825 Red. masses -- 1.6066 4.2724 1.8531 Frc consts -- 0.2769 0.7379 0.4129 IR Inten -- 42.8998 16.7407 9.6294 Raman Activ -- 3.3757 2.9905 0.3335 Depolar (P) -- 0.7500 0.5454 0.7500 Depolar (U) -- 0.8571 0.7058 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.15 -0.05 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.04 0.03 0.11 0.00 0.00 0.00 0.02 4 6 0.00 0.00 -0.05 0.18 0.06 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 0.04 0.08 -0.05 0.00 0.00 0.00 0.02 6 6 0.00 0.00 -0.01 0.06 -0.10 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.19 0.15 0.02 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 0.18 -0.05 0.04 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.03 0.18 0.04 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.15 -0.05 0.00 0.00 0.00 0.00 0.11 11 1 0.00 0.00 0.09 0.17 -0.01 0.00 0.00 0.00 0.05 12 7 0.00 0.00 0.15 -0.21 -0.02 0.00 0.00 0.00 0.04 13 1 0.00 0.00 -0.88 -0.25 -0.02 0.00 0.00 0.00 0.74 14 6 0.00 0.00 -0.10 -0.15 0.10 0.00 0.00 0.00 -0.24 15 8 0.00 0.00 0.02 0.22 0.08 0.00 0.00 0.00 0.10 16 6 0.00 0.00 0.01 -0.10 -0.16 0.00 0.00 0.00 -0.03 17 1 0.00 0.00 0.10 -0.41 -0.51 0.00 0.00 0.00 0.22 18 1 0.16 0.06 0.06 0.17 -0.21 -0.01 0.33 0.17 0.13 19 1 -0.16 -0.06 0.06 0.17 -0.20 0.01 -0.33 -0.17 0.13 13 14 15 A A A Frequencies -- 632.6593 675.3449 707.3253 Red. masses -- 6.3617 5.2633 2.1670 Frc consts -- 1.5003 1.4144 0.6388 IR Inten -- 0.6377 1.1999 18.8581 Raman Activ -- 4.2694 8.4991 1.1952 Depolar (P) -- 0.7495 0.1340 0.7500 Depolar (U) -- 0.8568 0.2363 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.00 0.19 0.03 0.00 0.00 0.00 0.14 2 6 0.18 0.28 0.00 0.11 -0.16 0.00 0.00 0.00 -0.09 3 6 0.29 -0.16 0.00 0.11 -0.16 0.00 0.00 0.00 0.17 4 6 0.07 -0.13 0.00 -0.20 -0.04 0.00 0.00 0.00 -0.11 5 6 -0.19 -0.31 0.00 -0.06 0.11 0.00 0.00 0.00 0.16 6 6 -0.27 0.13 0.00 -0.02 0.12 0.00 0.00 0.00 -0.11 7 1 0.05 0.32 0.00 -0.03 -0.12 0.00 0.00 0.00 -0.58 8 1 0.14 -0.29 0.00 0.30 0.00 0.00 0.00 0.00 -0.12 9 1 -0.02 0.29 0.00 -0.21 0.04 0.00 0.00 0.00 -0.55 10 1 -0.07 -0.35 0.00 0.12 0.05 0.00 0.00 0.00 -0.06 11 1 -0.11 0.27 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.47 12 7 -0.02 -0.02 0.00 0.07 0.18 0.00 0.00 0.00 0.00 13 1 0.00 -0.03 0.00 0.11 0.17 0.00 0.00 0.00 -0.10 14 6 -0.01 0.02 0.00 -0.09 0.04 0.00 0.00 0.00 0.01 15 8 0.00 0.03 0.00 0.16 0.04 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 -0.29 -0.17 0.00 0.00 0.00 0.00 17 1 -0.03 -0.04 0.00 -0.38 -0.26 0.00 0.00 0.00 -0.01 18 1 0.06 0.00 0.00 -0.24 -0.17 0.00 -0.01 -0.01 0.00 19 1 0.06 0.00 0.00 -0.24 -0.17 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 771.4471 842.0975 846.2356 Red. masses -- 1.6498 4.3238 1.2650 Frc consts -- 0.5785 1.8065 0.5337 IR Inten -- 49.0043 0.4013 0.0274 Raman Activ -- 0.2324 4.8492 5.9846 Depolar (P) -- 0.7500 0.5033 0.7500 Depolar (U) -- 0.8571 0.6696 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.02 0.01 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.09 -0.07 0.06 0.00 0.00 0.00 -0.11 3 6 0.00 0.00 -0.02 -0.12 0.14 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.11 0.11 0.04 0.00 0.00 0.00 0.03 5 6 0.00 0.00 -0.01 -0.11 -0.22 0.00 0.00 0.00 0.07 6 6 0.00 0.00 -0.06 -0.03 -0.19 0.00 0.00 0.00 0.05 7 1 0.00 0.00 0.18 -0.01 0.05 0.00 0.00 0.00 0.66 8 1 0.00 0.00 0.55 -0.25 0.03 0.00 0.00 0.00 0.32 9 1 0.00 0.00 0.61 0.09 0.09 0.00 0.00 0.00 -0.22 10 1 0.00 0.00 0.47 -0.37 -0.14 0.00 0.00 0.00 -0.47 11 1 0.00 0.00 0.05 -0.01 -0.19 0.00 0.00 0.00 -0.41 12 7 0.00 0.00 -0.04 0.18 0.27 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 -0.03 0.23 0.26 0.00 0.00 0.00 0.06 14 6 0.00 0.00 0.01 0.07 -0.03 0.00 0.00 0.00 -0.01 15 8 0.00 0.00 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 -0.10 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.17 0.20 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.00 -0.35 -0.04 0.02 0.01 0.00 0.00 19 1 0.01 0.01 0.00 -0.35 -0.04 -0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 912.4127 962.7654 963.9588 Red. masses -- 1.3986 1.3041 6.3513 Frc consts -- 0.6860 0.7122 3.4772 IR Inten -- 6.6973 0.2747 6.0795 Raman Activ -- 2.1874 0.1530 1.6896 Depolar (P) -- 0.7500 0.7500 0.1386 Depolar (U) -- 0.8571 0.8571 0.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.02 -0.09 0.04 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.06 0.00 -0.12 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.11 0.12 -0.08 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.01 0.04 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.04 -0.01 0.03 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.07 0.01 -0.02 0.00 7 1 0.00 0.00 -0.46 0.00 0.00 -0.37 0.01 -0.13 0.00 8 1 0.00 0.00 0.27 0.00 0.00 0.71 0.26 0.03 0.00 9 1 0.00 0.00 0.53 0.00 0.00 -0.39 -0.02 0.20 0.00 10 1 0.00 0.00 -0.33 0.00 0.00 -0.18 -0.06 0.05 0.00 11 1 0.00 0.00 -0.54 0.00 0.00 0.39 0.00 -0.03 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.00 -0.19 0.35 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.09 0.34 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.14 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.27 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.13 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.16 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.14 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.14 -0.01 22 23 24 A A A Frequencies -- 999.5088 1013.5857 1016.5116 Red. masses -- 1.2516 2.4698 2.7902 Frc consts -- 0.7367 1.4950 1.6987 IR Inten -- 1.5947 12.6832 13.4457 Raman Activ -- 0.6117 36.6431 5.9365 Depolar (P) -- 0.7500 0.1271 0.2230 Depolar (U) -- 0.8571 0.2255 0.3647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.02 0.00 -0.07 -0.02 0.00 2 6 0.00 0.00 0.01 -0.05 -0.16 0.00 0.04 0.19 0.00 3 6 0.00 0.00 -0.03 0.02 -0.01 0.00 0.07 -0.09 0.00 4 6 0.00 0.00 0.06 0.16 0.03 0.00 -0.16 -0.03 0.00 5 6 0.00 0.00 -0.10 0.02 0.03 0.00 0.02 0.10 0.00 6 6 0.00 0.00 0.08 -0.11 0.15 0.00 0.11 -0.15 0.00 7 1 0.00 0.00 -0.11 -0.01 -0.18 0.00 -0.04 0.22 0.00 8 1 0.00 0.00 0.25 0.04 -0.01 0.00 0.05 -0.10 0.00 9 1 0.00 0.00 -0.39 0.17 0.02 0.00 -0.17 -0.01 0.00 10 1 0.00 0.00 0.66 0.06 0.02 0.00 -0.01 0.11 0.00 11 1 0.00 0.00 -0.57 -0.10 0.18 0.00 0.09 -0.18 0.00 12 7 0.00 0.00 0.01 -0.07 0.01 0.00 -0.08 0.02 0.00 13 1 0.00 0.00 0.00 -0.25 0.04 0.00 -0.20 0.04 0.00 14 6 0.00 0.00 0.00 0.07 0.01 0.00 0.05 0.01 0.00 15 8 0.00 0.00 0.00 0.01 0.05 0.00 0.01 0.04 0.00 16 6 0.00 0.00 0.00 0.05 -0.14 0.00 0.06 -0.13 0.00 17 1 0.00 0.00 -0.01 0.47 0.35 0.00 0.47 0.36 0.00 18 1 -0.01 -0.01 0.00 -0.41 0.00 0.05 -0.39 0.01 0.05 19 1 0.01 0.01 0.00 -0.41 0.00 -0.05 -0.39 0.01 -0.05 25 26 27 A A A Frequencies -- 1059.8677 1062.4835 1121.5817 Red. masses -- 1.6944 2.0311 1.5532 Frc consts -- 1.1214 1.3509 1.1512 IR Inten -- 4.5117 5.4415 8.0250 Raman Activ -- 0.7349 9.9327 1.7789 Depolar (P) -- 0.7500 0.1069 0.2880 Depolar (U) -- 0.8571 0.1931 0.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 2 6 0.00 0.00 0.00 0.06 -0.04 0.00 0.09 0.06 0.00 3 6 0.00 0.00 0.00 -0.03 0.15 0.00 -0.06 0.06 0.00 4 6 0.00 0.00 0.00 -0.16 -0.03 0.00 0.01 -0.09 0.00 5 6 0.00 0.00 0.00 0.02 -0.16 0.00 0.04 0.05 0.00 6 6 0.00 0.00 0.00 0.06 0.06 0.00 -0.10 0.02 0.00 7 1 0.00 0.00 -0.01 0.36 -0.14 0.00 0.46 -0.05 0.00 8 1 0.00 0.00 0.00 0.27 0.43 0.00 -0.20 -0.05 0.00 9 1 0.00 0.00 -0.01 -0.18 0.01 0.00 0.10 -0.59 0.00 10 1 0.00 0.00 0.01 0.36 -0.29 0.00 0.27 -0.02 0.00 11 1 0.00 0.00 -0.02 0.34 0.31 0.00 -0.43 -0.27 0.00 12 7 0.00 0.00 -0.02 -0.04 0.00 0.00 -0.02 0.04 0.00 13 1 0.00 0.00 -0.03 -0.06 0.00 0.00 -0.06 0.05 0.00 14 6 0.00 0.00 0.19 -0.01 0.00 0.00 -0.02 -0.01 0.00 15 8 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 -0.02 0.00 16 6 0.00 0.00 -0.16 0.03 -0.03 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.32 0.13 0.09 0.00 0.03 0.02 0.00 18 1 0.51 0.36 0.16 -0.08 0.01 0.02 0.01 0.01 0.00 19 1 -0.51 -0.36 0.16 -0.08 0.01 -0.02 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1193.0292 1214.8384 1254.5804 Red. masses -- 1.0916 1.1413 3.4562 Frc consts -- 0.9154 0.9924 3.2051 IR Inten -- 0.9715 7.4253 33.2281 Raman Activ -- 8.0303 10.5470 5.8611 Depolar (P) -- 0.7037 0.2468 0.1884 Depolar (U) -- 0.8261 0.3959 0.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.25 -0.05 0.00 2 6 0.01 0.00 0.00 0.06 -0.02 0.00 -0.03 0.00 0.00 3 6 -0.04 -0.02 0.00 -0.03 -0.04 0.00 0.07 -0.04 0.00 4 6 -0.01 0.06 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 5 6 0.04 -0.02 0.00 -0.04 0.03 0.00 0.05 0.07 0.00 6 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.05 -0.02 0.00 7 1 0.18 -0.06 0.00 0.52 -0.17 0.00 0.30 -0.12 0.00 8 1 -0.39 -0.32 0.00 -0.36 -0.32 0.00 0.18 0.06 0.00 9 1 -0.13 0.63 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 10 1 0.46 -0.15 0.00 -0.43 0.16 0.00 0.30 -0.01 0.00 11 1 -0.15 -0.14 0.00 0.37 0.33 0.00 0.17 0.18 0.00 12 7 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.11 0.00 13 1 -0.01 0.00 0.00 0.08 -0.01 0.00 -0.30 0.18 0.00 14 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.32 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.06 0.00 17 1 0.01 0.01 0.00 0.02 0.02 0.00 -0.44 -0.32 0.00 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.14 -0.11 19 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.14 0.11 31 32 33 A A A Frequencies -- 1282.8690 1353.9749 1370.3349 Red. masses -- 2.1510 2.2410 2.3394 Frc consts -- 2.0858 2.4206 2.5883 IR Inten -- 97.0302 106.8511 5.3489 Raman Activ -- 48.5376 24.8077 8.9047 Depolar (P) -- 0.2458 0.2402 0.3611 Depolar (U) -- 0.3946 0.3874 0.5306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.08 0.00 0.05 0.22 0.00 0.02 0.06 0.00 2 6 0.00 -0.04 0.00 0.05 -0.04 0.00 0.18 -0.05 0.00 3 6 0.01 -0.07 0.00 -0.09 -0.07 0.00 -0.08 -0.05 0.00 4 6 0.00 0.04 0.00 -0.02 0.04 0.00 -0.04 0.18 0.00 5 6 0.08 0.02 0.00 0.09 -0.08 0.00 0.09 -0.03 0.00 6 6 -0.07 -0.08 0.00 0.02 -0.02 0.00 -0.14 -0.11 0.00 7 1 0.25 -0.14 0.00 0.35 -0.14 0.00 -0.52 0.19 0.00 8 1 0.30 0.18 0.00 0.22 0.19 0.00 -0.19 -0.14 0.00 9 1 0.02 -0.05 0.00 -0.03 0.12 0.00 0.08 -0.41 0.00 10 1 0.17 0.00 0.00 -0.54 0.12 0.00 0.20 -0.07 0.00 11 1 -0.07 -0.08 0.00 -0.38 -0.38 0.00 0.37 0.34 0.00 12 7 0.11 -0.03 0.00 -0.11 -0.02 0.00 -0.02 0.01 0.00 13 1 0.78 -0.15 0.00 -0.13 -0.02 0.00 -0.20 0.04 0.00 14 6 -0.10 0.01 0.00 0.11 -0.02 0.00 0.01 0.01 0.00 15 8 0.01 0.06 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 16 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 17 1 0.12 0.10 0.00 -0.10 -0.10 0.00 -0.02 -0.03 0.00 18 1 -0.01 0.03 0.03 -0.06 -0.06 -0.05 -0.03 0.00 -0.01 19 1 -0.01 0.03 -0.03 -0.06 -0.06 0.05 -0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1414.8189 1482.1444 1503.5236 Red. masses -- 1.2873 1.9196 1.1293 Frc consts -- 1.5182 2.4845 1.5041 IR Inten -- 23.7835 125.5698 3.4472 Raman Activ -- 15.0260 10.0603 13.8437 Depolar (P) -- 0.4241 0.5679 0.7220 Depolar (U) -- 0.5956 0.7244 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.09 0.00 0.01 -0.04 0.00 2 6 -0.01 0.00 0.00 0.04 0.07 0.00 0.02 0.02 0.00 3 6 0.01 0.01 0.00 -0.12 -0.05 0.00 -0.04 -0.01 0.00 4 6 0.00 -0.01 0.00 0.03 -0.08 0.00 0.01 -0.03 0.00 5 6 -0.02 0.00 0.00 0.12 0.03 0.00 0.03 0.01 0.00 6 6 0.01 0.00 0.00 -0.09 0.01 0.00 -0.03 0.00 0.00 7 1 -0.02 0.00 0.00 0.03 0.09 0.00 -0.03 0.04 0.00 8 1 -0.03 -0.02 0.00 0.30 0.32 0.00 0.07 0.09 0.00 9 1 0.01 -0.02 0.00 -0.08 0.48 0.00 -0.03 0.15 0.00 10 1 0.04 -0.01 0.00 -0.26 0.16 0.00 -0.07 0.05 0.00 11 1 0.01 0.00 0.00 0.06 0.16 0.00 0.04 0.07 0.00 12 7 0.01 0.00 0.00 0.09 0.00 0.00 0.00 0.01 0.00 13 1 0.10 -0.02 0.00 -0.40 0.09 0.00 -0.01 0.01 0.00 14 6 -0.04 0.00 0.00 -0.07 0.03 0.00 -0.02 -0.01 0.00 15 8 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 0.02 0.00 16 6 0.13 0.07 0.00 0.03 -0.02 0.00 -0.03 0.04 0.00 17 1 -0.32 -0.43 0.00 -0.09 -0.15 0.00 0.23 0.31 0.00 18 1 -0.51 -0.17 -0.22 -0.09 0.22 0.15 0.11 -0.50 -0.37 19 1 -0.51 -0.17 0.22 -0.09 0.22 -0.15 0.11 -0.50 0.37 37 38 39 A A A Frequencies -- 1514.2329 1547.6695 1578.5630 Red. masses -- 1.0460 2.2520 1.9928 Frc consts -- 1.4130 3.1781 2.9257 IR Inten -- 8.7297 74.2987 287.2599 Raman Activ -- 22.5100 8.7857 28.1786 Depolar (P) -- 0.7500 0.2782 0.3792 Depolar (U) -- 0.8571 0.4353 0.5499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.06 0.00 0.06 -0.03 0.00 2 6 0.00 0.00 0.00 -0.11 0.07 0.00 0.07 -0.01 0.00 3 6 0.00 0.00 0.00 -0.07 -0.12 0.00 -0.05 0.05 0.00 4 6 0.00 0.00 0.00 0.10 0.04 0.00 0.03 -0.13 0.00 5 6 0.00 0.00 0.00 -0.14 0.07 0.00 0.01 0.07 0.00 6 6 0.00 0.00 0.00 -0.03 -0.11 0.00 -0.07 -0.04 0.00 7 1 0.00 0.00 0.00 0.49 -0.11 0.00 -0.19 0.08 0.00 8 1 0.00 0.00 0.00 0.36 0.23 0.00 -0.01 0.10 0.00 9 1 0.00 0.00 0.00 0.14 -0.06 0.00 -0.06 0.31 0.00 10 1 0.00 0.00 0.00 0.48 -0.13 0.00 0.00 0.08 0.00 11 1 0.00 0.00 0.00 0.35 0.20 0.00 0.19 0.19 0.00 12 7 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.16 0.04 0.00 13 1 0.00 0.00 -0.02 -0.12 0.00 0.00 0.79 -0.13 0.00 14 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.10 -0.04 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 16 6 0.00 0.00 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 0.00 0.00 0.73 0.01 0.01 0.00 -0.08 -0.08 0.00 18 1 -0.44 0.19 0.06 0.00 -0.02 -0.01 -0.01 0.09 0.07 19 1 0.44 -0.19 0.06 0.00 -0.02 0.01 -0.01 0.09 -0.07 40 41 42 A A A Frequencies -- 1654.1381 1664.5640 1797.6121 Red. masses -- 4.5016 5.5135 8.3703 Frc consts -- 7.2570 9.0008 15.9362 IR Inten -- 36.1745 50.3906 201.9271 Raman Activ -- 4.0268 100.2023 24.0091 Depolar (P) -- 0.7494 0.4792 0.1794 Depolar (U) -- 0.8567 0.6479 0.3042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.31 0.00 -0.20 -0.02 0.00 0.04 0.02 0.00 2 6 0.07 -0.15 0.00 0.32 -0.03 0.00 -0.03 0.00 0.00 3 6 0.06 0.19 0.00 -0.26 -0.11 0.00 0.02 0.01 0.00 4 6 0.04 -0.28 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 5 6 -0.09 0.14 0.00 -0.29 0.04 0.00 0.01 -0.01 0.00 6 6 -0.04 -0.18 0.00 0.26 0.11 0.00 -0.01 0.00 0.00 7 1 -0.16 -0.08 0.00 -0.36 0.20 0.00 0.02 -0.02 0.00 8 1 -0.23 -0.06 0.00 0.19 0.29 0.00 -0.02 -0.02 0.00 9 1 -0.08 0.31 0.00 0.14 0.08 0.00 -0.01 -0.02 0.00 10 1 0.19 0.07 0.00 0.32 -0.17 0.00 -0.03 0.00 0.00 11 1 0.19 -0.01 0.00 -0.21 -0.31 0.00 -0.09 -0.07 0.00 12 7 0.09 -0.06 0.00 0.01 0.01 0.00 -0.04 -0.07 0.00 13 1 -0.64 0.07 0.00 0.04 0.00 0.00 0.47 -0.15 0.00 14 6 -0.05 0.03 0.00 0.02 0.03 0.00 0.04 0.66 0.00 15 8 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.40 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 17 1 0.04 0.04 0.00 0.00 0.01 0.00 0.18 0.20 0.00 18 1 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.09 -0.13 -0.07 19 1 0.01 -0.03 0.02 0.00 0.00 0.00 -0.09 -0.13 0.07 43 44 45 A A A Frequencies -- 3054.0388 3113.2124 3165.6997 Red. masses -- 1.0395 1.1014 1.0879 Frc consts -- 5.7124 6.2892 6.4235 IR Inten -- 6.4692 12.8195 16.3756 Raman Activ -- 137.0137 66.8813 55.1676 Depolar (P) -- 0.0189 0.7500 0.4707 Depolar (U) -- 0.0371 0.8571 0.6401 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 0.00 0.00 -0.03 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.90 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.23 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.04 0.00 0.00 0.00 0.09 0.00 0.00 0.00 17 1 -0.25 0.23 0.00 0.00 0.00 0.02 0.01 0.00 0.00 18 1 -0.04 -0.38 0.54 0.05 0.42 -0.56 0.00 0.00 0.00 19 1 -0.04 -0.38 -0.55 -0.05 -0.42 -0.56 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3180.3249 3186.7894 3196.0192 Red. masses -- 1.0996 1.0867 1.0921 Frc consts -- 6.5526 6.5023 6.5723 IR Inten -- 5.4785 0.2096 30.2248 Raman Activ -- 79.7139 92.8139 79.1428 Depolar (P) -- 0.6077 0.5450 0.7305 Depolar (U) -- 0.7560 0.7055 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 -0.05 0.00 4 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.06 0.19 0.00 0.07 0.19 0.00 8 1 0.00 0.00 0.00 -0.24 0.28 0.00 -0.48 0.55 0.00 9 1 0.00 0.00 0.00 0.59 0.12 0.00 0.17 0.03 0.00 10 1 0.00 0.00 0.00 -0.21 -0.63 0.00 0.19 0.59 0.00 11 1 0.00 0.00 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.71 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.12 0.19 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.12 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3211.2321 3275.1459 3599.1859 Red. masses -- 1.0971 1.0920 1.0766 Frc consts -- 6.6655 6.9012 8.2168 IR Inten -- 24.1132 3.6700 13.9512 Raman Activ -- 237.0727 44.1497 69.6760 Depolar (P) -- 0.1246 0.1987 0.1514 Depolar (U) -- 0.2216 0.3316 0.2630 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.06 -0.07 0.00 0.00 0.00 0.00 7 1 -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.31 -0.37 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.75 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.12 0.37 0.00 0.03 0.07 0.00 0.00 0.00 0.00 11 1 0.02 -0.03 0.00 -0.65 0.75 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.98 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 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 Molecular mass: 135.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 488.717572319.239902796.64161 X 0.99982 0.01901 -0.00001 Y -0.01901 0.99982 0.00027 Z 0.00002 -0.00027 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17723 0.03735 0.03097 Rotational constants (GHZ): 3.69281 0.77816 0.64532 1 imaginary frequencies ignored. Zero-point vibrational energy 408442.6 (Joules/Mol) 97.62013 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.58 125.39 251.04 365.74 482.57 (Kelvin) 501.61 604.30 742.62 778.12 778.97 884.82 910.25 971.67 1017.68 1109.94 1211.59 1217.54 1312.76 1385.20 1386.92 1438.07 1458.32 1462.53 1524.91 1528.67 1613.70 1716.50 1747.88 1805.06 1845.76 1948.07 1971.60 2035.61 2132.47 2163.23 2178.64 2226.75 2271.20 2379.93 2394.93 2586.36 4394.08 4479.21 4554.73 4575.77 4585.07 4598.35 4620.24 4712.20 5178.42 Zero-point correction= 0.155568 (Hartree/Particle) Thermal correction to Energy= 0.163880 Thermal correction to Enthalpy= 0.164824 Thermal correction to Gibbs Free Energy= 0.121727 Sum of electronic and zero-point Energies= -440.109592 Sum of electronic and thermal Energies= -440.101279 Sum of electronic and thermal Enthalpies= -440.100335 Sum of electronic and thermal Free Energies= -440.143433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.836 32.027 90.707 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.540 Vibrational 101.059 26.065 20.553 Vibration 1 0.596 1.975 4.569 Vibration 2 0.601 1.958 3.723 Vibration 3 0.627 1.874 2.387 Vibration 4 0.665 1.756 1.701 Vibration 5 0.717 1.605 1.234 Vibration 6 0.726 1.578 1.172 Vibration 7 0.783 1.427 0.892 Vibration 8 0.871 1.214 0.619 Vibration 9 0.896 1.160 0.564 Vibration 10 0.896 1.159 0.562 Vibration 11 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.102264D-55 -55.990276 -128.922374 Total V=0 0.367868D+16 15.565692 35.841331 Vib (Bot) 0.260059D-69 -69.584928 -160.225218 Vib (Bot) 1 0.364354D+01 0.561523 1.292955 Vib (Bot) 2 0.236036D+01 0.372978 0.858813 Vib (Bot) 3 0.115330D+01 0.061942 0.142627 Vib (Bot) 4 0.766252D+00 -0.115628 -0.266244 Vib (Bot) 5 0.555212D+00 -0.255541 -0.588405 Vib (Bot) 6 0.529670D+00 -0.275995 -0.635502 Vib (Bot) 7 0.418054D+00 -0.378767 -0.872144 Vib (Bot) 8 0.313833D+00 -0.503302 -1.158895 Vib (Bot) 9 0.292723D+00 -0.533544 -1.228530 Vib (Bot) 10 0.292243D+00 -0.534256 -1.230170 Vib (Bot) 11 0.239055D+00 -0.621503 -1.431063 Vib (V=0) 0.935492D+02 1.971040 4.538487 Vib (V=0) 1 0.417769D+01 0.620936 1.429758 Vib (V=0) 2 0.291273D+01 0.464301 1.069092 Vib (V=0) 3 0.175702D+01 0.244777 0.563619 Vib (V=0) 4 0.141495D+01 0.150743 0.347098 Vib (V=0) 5 0.124717D+01 0.095925 0.220876 Vib (V=0) 6 0.122839D+01 0.089336 0.205703 Vib (V=0) 7 0.115174D+01 0.061356 0.141277 Vib (V=0) 8 0.109033D+01 0.037558 0.086482 Vib (V=0) 9 0.107938D+01 0.033176 0.076391 Vib (V=0) 10 0.107914D+01 0.033079 0.076167 Vib (V=0) 11 0.105421D+01 0.022927 0.052790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617001D+08 7.790286 17.937796 Rotational 0.637333D+06 5.804367 13.365048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104107 -0.000088511 0.000001051 2 6 0.000035573 0.000091869 -0.000000008 3 6 0.000003125 -0.000081753 -0.000000413 4 6 -0.000076651 0.000044496 0.000000525 5 6 0.000084515 0.000029329 -0.000000598 6 6 -0.000034468 -0.000001440 -0.000000534 7 1 -0.000001228 -0.000012528 -0.000000078 8 1 -0.000010410 0.000002145 -0.000000051 9 1 -0.000002439 -0.000004659 0.000000111 10 1 -0.000012475 -0.000016704 0.000000067 11 1 0.000026070 -0.000063227 0.000000425 12 7 0.000072489 0.000040774 -0.000004054 13 1 -0.000048087 0.000042838 -0.000000792 14 6 -0.000063869 0.000008671 0.000015587 15 8 0.000097254 0.000001311 -0.000006182 16 6 -0.000039321 0.000030667 -0.000004586 17 1 0.000042574 -0.000026514 -0.000000190 18 1 0.000015982 0.000002644 -0.000000112 19 1 0.000015472 0.000000591 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104107 RMS 0.000039300 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000104( 1) -0.000089( 20) 0.000001( 39) 2 C 0.000036( 2) 0.000092( 21) 0.000000( 40) 3 C 0.000003( 3) -0.000082( 22) 0.000000( 41) 4 C -0.000077( 4) 0.000044( 23) 0.000001( 42) 5 C 0.000085( 5) 0.000029( 24) -0.000001( 43) 6 C -0.000034( 6) -0.000001( 25) -0.000001( 44) 7 H -0.000001( 7) -0.000013( 26) 0.000000( 45) 8 H -0.000010( 8) 0.000002( 27) 0.000000( 46) 9 H -0.000002( 9) -0.000005( 28) 0.000000( 47) 10 H -0.000012( 10) -0.000017( 29) 0.000000( 48) 11 H 0.000026( 11) -0.000063( 30) 0.000000( 49) 12 N 0.000072( 12) 0.000041( 31) -0.000004( 50) 13 H -0.000048( 13) 0.000043( 32) -0.000001( 51) 14 C -0.000064( 14) 0.000009( 33) 0.000016( 52) 15 O 0.000097( 15) 0.000001( 34) -0.000006( 53) 16 C -0.000039( 16) 0.000031( 35) -0.000005( 54) 17 H 0.000043( 17) -0.000027( 36) 0.000000( 55) 18 H 0.000016( 18) 0.000003( 37) 0.000000( 56) 19 H 0.000015( 19) 0.000001( 38) 0.000000( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000104107 RMS 0.000039300 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 --- -0.00010 0.00076 0.00116 0.00482 0.00821 Eigenvalues --- 0.01569 0.01637 0.02192 0.02902 0.03022 Eigenvalues --- 0.03355 0.04517 0.05051 0.05319 0.05605 Eigenvalues --- 0.06031 0.06702 0.07537 0.08030 0.08685 Eigenvalues --- 0.09251 0.10329 0.10796 0.10945 0.13757 Eigenvalues --- 0.18129 0.18516 0.19727 0.20186 0.22339 Eigenvalues --- 0.24362 0.26956 0.28078 0.30275 0.40716 Eigenvalues --- 0.44093 0.57262 0.68229 0.68746 0.77099 Eigenvalues --- 0.82366 0.84223 0.87453 0.97611 1.02635 Eigenvalues --- 1.08518 1.10493 1.16744 1.28237 1.30957 Eigenvalues --- 1.60862 Eigenvalue 1 out of range, new value = 0.000104 Eigenvector: 1 X1 0.00000 Y1 0.00000 Z1 0.04912 X2 0.00000 Y2 0.00002 Z2 0.06143 X3 0.00000 Y3 0.00002 Z3 0.02107 X4 0.00000 Y4 0.00000 Z4 -0.03215 X5 0.00000 Y5 -0.00001 Z5 -0.04433 X6 0.00000 Y6 -0.00001 Z6 -0.00423 X7 0.00000 Y7 0.00003 Z7 0.10103 X8 0.00000 Y8 0.00003 Z8 0.03043 X9 0.00000 Y9 0.00000 Z9 -0.06325 X10 0.00000 Y10 -0.00002 Z10 -0.08463 X11 0.00000 Y11 -0.00002 Z11 -0.01502 X12 0.00000 Y12 0.00001 Z12 0.09996 X13 -0.00001 Y13 0.00003 Z13 0.16165 X14 0.00002 Y14 -0.00001 Z14 0.00842 X15 0.00004 Y15 -0.00002 Z15 -0.07994 X16 -0.00001 Y16 -0.00001 Z16 -0.03899 X17 0.00009 Y17 0.00006 Z17 0.47112 X18 0.45140 Y18 -0.16790 Z18 -0.34483 X19 -0.45162 Y19 0.16781 Z19 -0.34467 Angle between quadratic step and forces= 72.76 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000058 0.000002 -0.000009 -0.000010 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78494 -0.00010 0.00000 -0.00008 -0.00008 0.78486 Y1 0.05384 -0.00009 0.00000 -0.00032 -0.00028 0.05356 Z1 0.00016 0.00000 0.00000 0.00014 0.00015 0.00031 X2 3.43810 0.00004 0.00000 0.00001 0.00000 3.43810 Y2 0.01501 0.00009 0.00000 -0.00010 -0.00011 0.01491 Z2 0.00073 0.00000 0.00000 0.00010 0.00014 0.00088 X3 4.80701 0.00000 0.00000 -0.00015 -0.00011 4.80691 Y3 2.26149 -0.00008 0.00000 -0.00022 -0.00025 2.26124 Z3 0.00061 0.00000 0.00000 -0.00001 0.00004 0.00065 X4 3.55323 -0.00008 0.00000 -0.00033 -0.00024 3.55299 Y4 4.58232 0.00004 0.00000 -0.00014 -0.00015 4.58217 Z4 -0.00009 0.00000 0.00000 -0.00009 -0.00005 -0.00014 X5 0.91644 0.00008 0.00000 -0.00017 -0.00008 0.91636 Y5 4.61573 0.00003 0.00000 -0.00029 -0.00025 4.61548 Z5 -0.00065 0.00000 0.00000 -0.00006 -0.00005 -0.00070 X6 -0.48477 -0.00003 0.00000 -0.00009 -0.00005 -0.48482 Y6 2.38263 0.00000 0.00000 -0.00044 -0.00037 2.38226 Z6 -0.00053 0.00000 0.00000 0.00005 0.00005 -0.00048 X7 4.43030 0.00000 0.00000 -0.00004 -0.00008 4.43022 Y7 -1.78744 -0.00001 0.00000 -0.00018 -0.00020 -1.78764 Z7 0.00128 0.00000 0.00000 0.00016 0.00020 0.00149 X8 6.85951 -0.00001 0.00000 -0.00017 -0.00013 6.85937 Y8 2.19077 0.00000 0.00000 -0.00010 -0.00017 2.19061 Z8 0.00106 0.00000 0.00000 -0.00004 0.00003 0.00109 X9 4.61731 0.00000 0.00000 -0.00031 -0.00019 4.61712 Y9 6.33758 0.00000 0.00000 -0.00017 -0.00020 6.33738 Z9 -0.00020 0.00000 0.00000 -0.00017 -0.00012 -0.00032 X10 -0.08447 -0.00001 0.00000 -0.00053 -0.00041 -0.08488 Y10 6.40940 -0.00002 0.00000 -0.00052 -0.00046 6.40894 Z10 -0.00119 0.00000 0.00000 -0.00012 -0.00012 -0.00131 X11 -2.52674 0.00003 0.00000 -0.00001 0.00003 -2.52671 Y11 2.41345 -0.00006 0.00000 -0.00141 -0.00130 2.41214 Z11 -0.00097 0.00000 0.00000 0.00008 0.00005 -0.00092 X12 -0.47109 0.00007 0.00000 0.00000 -0.00005 -0.47114 Y12 -2.30029 0.00004 0.00000 0.00002 0.00008 -2.30020 Z12 0.00036 0.00000 0.00000 0.00027 0.00027 0.00062 X13 0.68537 -0.00005 0.00000 -0.00041 -0.00049 0.68488 Y13 -3.82237 0.00004 0.00000 -0.00012 -0.00008 -3.82245 Z13 0.00089 0.00000 0.00000 0.00043 0.00044 0.00133 X14 -3.02894 -0.00006 0.00000 -0.00010 -0.00015 -3.02909 Y14 -2.80996 0.00001 0.00000 0.00047 0.00058 -2.80937 Z14 -0.00017 0.00002 0.00000 0.00007 0.00004 -0.00013 X15 -4.67316 0.00010 0.00000 0.00051 0.00049 -4.67267 Y15 -1.18905 0.00000 0.00000 0.00096 0.00111 -1.18795 Z15 -0.00072 -0.00001 0.00000 -0.00029 -0.00034 -0.00106 X16 -3.63644 -0.00004 0.00000 0.00014 0.00004 -3.63641 Y16 -5.62649 0.00003 0.00000 0.00052 0.00065 -5.62585 Z16 0.00020 0.00000 0.00000 -0.00009 -0.00012 0.00008 X17 -5.68512 0.00004 0.00000 0.00039 0.00028 -5.68484 Y17 -5.84777 -0.00003 0.00000 -0.00070 -0.00054 -5.84831 Z17 0.00062 0.00000 0.00000 0.00082 0.00076 0.00138 X18 -2.85496 0.00002 0.00000 0.00155 0.00141 -2.85355 Y18 -6.56323 0.00000 0.00000 0.00051 0.00062 -6.56261 Z18 1.67549 0.00000 0.00000 -0.00073 -0.00076 1.67473 X19 -2.85567 0.00002 0.00000 -0.00008 -0.00018 -2.85585 Y19 -6.56340 0.00000 0.00000 0.00120 0.00131 -6.56209 Z19 -1.67533 0.00000 0.00000 -0.00059 -0.00062 -1.67595 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.454964D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H9N1O1|PCUSER|18-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetanilide||0,1|C,0.4153733451 ,0.0284925448,0.0000853242|C,1.8193637032,0.0079451958,0.0003881841|C, 2.5437617202,1.1967298845,0.0003230333|C,1.8802889485,2.4248578409,-0. 0000485765|C,0.4849592049,2.4425392011,-0.0003421901|C,-0.2565315466,1 .2608337263,-0.0002804267|H,2.3444137473,-0.9458705923,0.0006775613|H, 3.6298940081,1.1593068698,0.0005603694|H,2.4433774848,3.353703008,-0.0 001042982|H,-0.0447004016,3.3917083601,-0.0006297609|H,-1.3370950322,1 .2771414379,-0.0005122315|N,-0.2492913257,-1.2172602555,0.0001879768|H ,0.3626804251,-2.0227124831,0.0004712631|C,-1.6028453212,-1.486964955, -0.0000907167|O,-2.4729306798,-0.6292202612,-0.0003788618|C,-1.9243230 92,-2.9774122378,0.00010547|H,-3.0084343057,-3.0945084235,0.0003272045 |H,-1.51077951,-3.4731118819,0.8866307737|H,-1.5111534696,-3.473199619 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Job cpu time: 0 days 1 hours 44 minutes 57.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 08:52:17 2010.