Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = c:\G03W\l1.exe PID= 1108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 D.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevD.01 13-Oct-2005 17-Oct-2008 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=24MW %chk=C:\A1websites\Lab08\adipclvib.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- #p hf/6-31g(d,p) nosymm guess=save geom=connectivity gfprint pop=full freq ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=536870912/1; 10/13=10,31=1/2; 11/6=2,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Oct 17 23:51:46 2008, MaxMem= 25165824 cpu: 1.0 (Enter c:\G03W\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11604 0.4449 -3.17153 H -1.08564 0.92924 -3.18488 H 0.65639 1.20411 -3.20546 C 0.03256 -0.41821 -1.90973 H 0.99518 -0.92241 -1.93664 H -0.73053 -1.19008 -1.90512 C -0.07459 0.41981 -0.63479 H -1.03566 0.93044 -0.61905 H 0.68788 1.19612 -0.64616 C 0.07465 -0.4198 0.63478 H -0.68788 -1.19604 0.64618 H 1.03567 -0.93051 0.619 C -0.03237 0.41825 1.90972 H -0.99487 0.92269 1.93659 H 0.73091 1.18993 1.90514 C 0.11596 -0.44491 3.17151 H -0.65676 -1.20383 3.20546 H 1.08537 -0.92964 3.18483 C -0.04194 0.36367 4.43461 C 0.04223 -0.36367 -4.43458 O 0.97473 -0.38453 -5.13714 O -0.97441 0.38488 5.1372 Cl -1.37687 -1.3828 -4.81633 Cl 1.37761 1.38217 4.8164 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 0 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 Atom 21 22 23 24 IAtWgt= 16 16 35 35 AtmWgt= 15.9949146 15.9949146 34.9688527 34.9688527 NucSpn= 0 0 3 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.0000000 0.8218740 0.8218740 Leave Link 101 at Fri Oct 17 23:51:46 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l103.exe) 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 Leave Link 103 at Fri Oct 17 23:51:46 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116040 0.444904 -3.171528 2 1 0 -1.085640 0.929243 -3.184881 3 1 0 0.656391 1.204106 -3.205456 4 6 0 0.032558 -0.418214 -1.909733 5 1 0 0.995182 -0.922413 -1.936636 6 1 0 -0.730534 -1.190083 -1.905118 7 6 0 -0.074591 0.419809 -0.634792 8 1 0 -1.035659 0.930443 -0.619049 9 1 0 0.687877 1.196115 -0.646159 10 6 0 0.074647 -0.419795 0.634776 11 1 0 -0.687884 -1.196039 0.646178 12 1 0 1.035672 -0.930507 0.618996 13 6 0 -0.032368 0.418246 1.909721 14 1 0 -0.994867 0.922686 1.936587 15 1 0 0.730914 1.189925 1.905137 16 6 0 0.115955 -0.444914 3.171510 17 1 0 -0.656757 -1.203829 3.205457 18 1 0 1.085368 -0.929636 3.184826 19 6 0 -0.041943 0.363670 4.434610 20 6 0 0.042230 -0.363668 -4.434584 21 8 0 0.974731 -0.384530 -5.137142 22 8 0 -0.974410 0.384882 5.137199 23 17 0 -1.376872 -1.382799 -4.816328 24 17 0 1.377609 1.382171 4.816396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083922 0.000000 3 H 1.083600 1.763702 0.000000 4 C 1.535962 2.166105 2.167946 0.000000 5 H 2.151587 3.052305 2.499353 1.087008 0.000000 6 H 2.157447 2.501087 3.057218 1.085409 1.746636 7 C 2.537199 2.790107 2.785277 1.529457 2.154245 8 H 2.756192 2.566319 3.102809 2.150774 3.048512 9 H 2.754649 3.108326 2.559503 2.152236 2.499586 10 C 3.907943 4.213781 4.209853 2.544858 2.777079 11 H 4.194589 4.399096 4.733166 2.767080 3.094917 12 H 4.193598 4.735833 4.396232 2.768240 2.555966 13 C 5.082008 5.227377 5.220824 3.910513 4.200915 14 H 5.205137 5.122277 5.407999 4.200928 4.729328 15 H 5.200473 5.410740 5.111156 4.198457 4.392155 16 C 6.409347 6.613308 6.608860 5.081997 5.205209 17 H 6.608830 6.750582 6.972970 5.220873 5.408255 18 H 6.613318 6.981538 6.750747 5.227283 5.122261 19 C 7.606933 7.711408 7.717811 6.392776 6.581976 20 C 1.508028 2.122609 2.084674 2.525459 2.731311 21 O 2.396118 3.127691 2.521213 3.362290 3.245455 22 O 8.353164 8.340606 8.539937 7.163672 7.458381 23 Cl 2.763252 2.844639 3.663488 3.371233 3.759152 24 Cl 8.180244 8.384102 8.056176 7.091640 7.145684 6 7 8 9 10 6 H 0.000000 7 C 2.153077 0.000000 8 H 2.498741 1.088415 0.000000 9 H 3.048083 1.088181 1.744102 0.000000 10 C 2.773576 1.529382 2.151279 2.151281 0.000000 11 H 2.551659 2.151273 2.498734 3.047171 1.088181 12 H 3.091604 2.151284 3.047344 2.498820 1.088414 13 C 4.198470 2.544864 2.768324 2.767012 1.529461 14 H 4.392307 2.777010 2.555973 3.094668 2.154258 15 H 4.724226 2.773654 3.091864 2.551666 2.153068 16 C 5.200382 3.907939 4.193585 4.194600 2.537195 17 H 5.111126 4.209825 4.396081 4.733151 2.785330 18 H 5.410440 4.213786 4.735833 4.399234 2.790027 19 C 6.563570 5.069818 5.181522 5.199982 3.881514 20 C 2.770979 3.881482 4.170716 4.147523 5.069774 21 O 3.742035 4.692461 5.117029 4.769660 5.841783 22 O 7.220403 5.841813 5.782368 6.071946 4.692530 23 Cl 2.988317 4.736093 4.804650 5.320178 5.722658 24 Cl 7.499301 5.722803 5.964225 5.509070 4.736110 11 12 13 14 15 11 H 0.000000 12 H 1.744102 0.000000 13 C 2.152245 2.150771 0.000000 14 H 2.499678 3.048518 1.087008 0.000000 15 H 3.048080 2.498653 1.085407 1.746633 0.000000 16 C 2.754568 2.756267 1.535955 2.151579 2.157446 17 H 2.559480 3.103031 2.167930 2.499283 3.057208 18 H 3.108074 2.566311 2.166105 3.052307 2.501156 19 C 4.147547 4.170738 2.525497 2.731425 2.770964 20 C 5.200005 5.181400 6.392743 6.581952 6.563536 21 O 6.072036 5.782294 7.163587 7.458269 7.220253 22 O 4.769767 5.117112 3.362316 3.245546 3.741985 23 Cl 5.508952 5.963865 7.091628 7.145841 7.499317 24 Cl 5.320164 4.804536 3.371342 3.759397 2.988411 16 17 18 19 20 16 C 0.000000 17 H 1.083600 0.000000 18 H 1.083925 1.763691 0.000000 19 C 1.508032 2.084674 2.122600 0.000000 20 C 7.606885 7.717816 7.711282 8.899366 0.000000 21 O 8.353134 8.540021 8.340536 9.654629 1.167725 22 O 2.396120 2.521217 3.127683 1.167723 9.654684 23 Cl 8.180080 8.056031 8.383701 9.508525 1.788353 24 Cl 2.763270 3.663491 2.844622 1.788360 9.508513 21 22 23 24 21 O 0.000000 22 O 10.485858 0.000000 23 Cl 2.574781 10.117281 0.000000 24 Cl 10.117137 2.574780 10.393344 0.000000 Symmetry turned off by external request. Stoichiometry C8H12Cl2O2 Framework group C1[X(C8H12Cl2O2)] Deg. of freedom 66 Full point group C1 Rotational constants (GHZ): 2.2923112 0.1446360 0.1389066 Leave Link 202 at Fri Oct 17 23:51:46 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.219283820580 0.840746715886 -5.993319346063 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 -0.219283820580 0.840746715886 -5.993319346063 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 -0.219283820580 0.840746715886 -5.993319346063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.219283820580 0.840746715886 -5.993319346063 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.051562280030 1.756014781863 -6.018552859129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -2.051562280030 1.756014781863 -6.018552859129 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 -2.051562280030 1.756014781863 -6.018552859129 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 1.240399226771 2.275430576211 -6.057433974335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 22 - 22 1.240399226771 2.275430576211 -6.057433974335 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 1.240399226771 2.275430576211 -6.057433974335 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 0.061525703468 -0.790309925372 -3.608872358912 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 12 SP 3 bf 27 - 30 0.061525703468 -0.790309925372 -3.608872358912 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 13 SP 1 bf 31 - 34 0.061525703468 -0.790309925372 -3.608872358912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 0.061525703468 -0.790309925372 -3.608872358912 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 1.880621433408 -1.743107952369 -3.659711661093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 1.880621433408 -1.743107952369 -3.659711661093 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 1.880621433408 -1.743107952369 -3.659711661093 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 -1.380509191518 -2.248930946635 -3.600151272804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 -1.380509191518 -2.248930946635 -3.600151272804 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 -1.380509191518 -2.248930946635 -3.600151272804 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 51 - 51 -0.140956562055 0.793324038555 -1.199583032004 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 52 - 55 -0.140956562055 0.793324038555 -1.199583032004 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 56 - 59 -0.140956562055 0.793324038555 -1.199583032004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 60 - 65 -0.140956562055 0.793324038555 -1.199583032004 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 66 - 66 -1.957111878131 1.758282453224 -1.169833073478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 67 - 67 -1.957111878131 1.758282453224 -1.169833073478 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 P 1 bf 68 - 70 -1.957111878131 1.758282453224 -1.169833073478 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 71 - 71 1.299899143823 2.260329774675 -1.221063548968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 72 - 72 1.299899143823 2.260329774675 -1.221063548968 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 30 P 1 bf 73 - 75 1.299899143823 2.260329774675 -1.221063548968 0.1100000000D+01 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 76 - 76 0.141062386719 -0.793297582389 1.199552796386 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 C10 Shell 32 SP 3 bf 77 - 80 0.141062386719 -0.793297582389 1.199552796386 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 C10 Shell 33 SP 1 bf 81 - 84 0.141062386719 -0.793297582389 1.199552796386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 85 - 90 0.141062386719 -0.793297582389 1.199552796386 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 91 - 91 -1.299912371906 -2.260186155489 1.221099453765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 92 - 92 -1.299912371906 -2.260186155489 1.221099453765 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 P 1 bf 93 - 95 -1.299912371906 -2.260186155489 1.221099453765 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 38 S 3 bf 96 - 96 1.957136444570 -1.758403395697 1.169732917993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 39 S 1 bf 97 - 97 1.957136444570 -1.758403395697 1.169732917993 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 40 P 1 bf 98 - 100 1.957136444570 -1.758403395697 1.169732917993 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 101 - 101 -0.061166655503 0.790370396608 3.608849682198 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 C13 Shell 42 SP 3 bf 102 - 105 -0.061166655503 0.790370396608 3.608849682198 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 C13 Shell 43 SP 1 bf 106 - 109 -0.061166655503 0.790370396608 3.608849682198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 110 - 115 -0.061166655503 0.790370396608 3.608849682198 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 116 - 116 -1.880026169676 1.743623847603 3.659619064512 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 117 - 117 -1.880026169676 1.743623847603 3.659619064512 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 47 P 1 bf 118 - 120 -1.880026169676 1.743623847603 3.659619064512 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 48 S 3 bf 121 - 121 1.381227287449 2.248632369906 3.600187177600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 49 S 1 bf 122 - 122 1.381227287449 2.248632369906 3.600187177600 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 50 P 1 bf 123 - 125 1.381227287449 2.248632369906 3.600187177600 0.1100000000D+01 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 126 - 126 0.219123193859 -0.840765613147 5.993285330993 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 52 SP 3 bf 127 - 130 0.219123193859 -0.840765613147 5.993285330993 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 53 SP 1 bf 131 - 134 0.219123193859 -0.840765613147 5.993285330993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 135 - 140 0.219123193859 -0.840765613147 5.993285330993 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 141 - 141 -1.241090866536 -2.274907122072 6.057435864061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 142 - 142 -1.241090866536 -2.274907122072 6.057435864061 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 57 P 1 bf 143 - 145 -1.241090866536 -2.274907122072 6.057435864061 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 146 - 146 2.051048274522 -1.756757444234 6.018448924192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 147 - 147 2.051048274522 -1.756757444234 6.018448924192 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 60 P 1 bf 148 - 150 2.051048274522 -1.756757444234 6.018448924192 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 61 S 6 bf 151 - 151 -0.079260783235 0.687236703123 8.380198410749 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 C19 Shell 62 SP 3 bf 152 - 155 -0.079260783235 0.687236703123 8.380198410749 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 C19 Shell 63 SP 1 bf 156 - 159 -0.079260783235 0.687236703123 8.380198410749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 64 D 1 bf 160 - 165 -0.079260783235 0.687236703123 8.380198410749 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 65 S 6 bf 166 - 166 0.079803134635 -0.687232923671 -8.380149277869 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 C20 Shell 66 SP 3 bf 167 - 170 0.079803134635 -0.687232923671 -8.380149277869 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 C20 Shell 67 SP 1 bf 171 - 174 0.079803134635 -0.687232923671 -8.380149277869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 68 D 1 bf 175 - 180 0.079803134635 -0.687232923671 -8.380149277869 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 69 S 6 bf 181 - 181 1.841974644243 -0.726656390277 -9.707791491064 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 O21 Shell 70 SP 3 bf 182 - 185 1.841974644243 -0.726656390277 -9.707791491064 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 O21 Shell 71 SP 1 bf 186 - 189 1.841974644243 -0.726656390277 -9.707791491064 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 72 D 1 bf 190 - 195 1.841974644243 -0.726656390277 -9.707791491064 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -1.841368042154 0.727321573876 9.707899205454 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 O22 Shell 74 SP 3 bf 197 - 200 -1.841368042154 0.727321573876 9.707899205454 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 O22 Shell 75 SP 1 bf 201 - 204 -1.841368042154 0.727321573876 9.707899205454 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -1.841368042154 0.727321573876 9.707899205454 0.8000000000D+00 0.1000000000D+01 Atom Cl23 Shell 77 S 6 bf 211 - 211 -2.601911001464 -2.613111408260 -9.101540891137 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl23 Shell 78 SP 6 bf 212 - 215 -2.601911001464 -2.613111408260 -9.101540891137 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl23 Shell 79 SP 3 bf 216 - 219 -2.601911001464 -2.613111408260 -9.101540891137 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl23 Shell 80 SP 1 bf 220 - 223 -2.601911001464 -2.613111408260 -9.101540891137 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl23 Shell 81 D 1 bf 224 - 229 -2.601911001464 -2.613111408260 -9.101540891137 0.7500000000D+00 0.1000000000D+01 Atom Cl24 Shell 82 S 6 bf 230 - 230 2.603303729625 2.611924660248 9.101669392514 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl24 Shell 83 SP 6 bf 231 - 234 2.603303729625 2.611924660248 9.101669392514 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl24 Shell 84 SP 3 bf 235 - 238 2.603303729625 2.611924660248 9.101669392514 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl24 Shell 85 SP 1 bf 239 - 242 2.603303729625 2.611924660248 9.101669392514 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl24 Shell 86 D 1 bf 243 - 248 2.603303729625 2.611924660248 9.101669392514 0.7500000000D+00 0.1000000000D+01 Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 248 basis functions, 468 primitive gaussians, 248 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 802.7154747071 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Oct 17 23:51:47 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 248 RedAO= T NBF= 248 NBsUse= 248 1.00D-06 NBFU= 248 Leave Link 302 at Fri Oct 17 23:51:48 2008, MaxMem= 25165824 cpu: 1.0 (Enter c:\G03W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 23:51:48 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1378.56416487870 Leave Link 401 at Fri Oct 17 23:51:50 2008, MaxMem= 25165824 cpu: 2.0 (Enter c:\G03W\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IEnd= 219552 IEndB= 219552 NGot= 25165824 MDV= 25024665 LenX= 25024665 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1378.09192907793 DIIS: error= 7.72D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1378.09192907793 IErMin= 1 ErrMin= 7.72D-02 ErrMax= 7.72D-02 EMaxC= 1.00D-01 BMatC= 9.16D-01 BMatP= 9.16D-01 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 GapD= 0.673 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.81D-03 MaxDP=1.16D-01 OVMax= 1.35D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 3.76D-03 CP: 9.74D-01 E= -1378.55371653420 Delta-E= -0.461787456269 Rises=F Damp=F DIIS: error= 1.95D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1378.55371653420 IErMin= 2 ErrMin= 1.95D-02 ErrMax= 1.95D-02 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 9.16D-01 IDIUse=3 WtCom= 8.05D-01 WtEn= 1.95D-01 Coeff-Com: 0.206D+00 0.794D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D+00 0.834D+00 Gap= 0.624 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=4.64D-02 DE=-4.62D-01 OVMax= 5.62D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.12D-03 CP: 9.80D-01 7.14D-01 E= -1378.64719993508 Delta-E= -0.093483400881 Rises=F Damp=F DIIS: error= 6.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1378.64719993508 IErMin= 3 ErrMin= 6.41D-03 ErrMax= 6.41D-03 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 1.25D-01 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02 Coeff-Com: -0.162D-01 0.224D+00 0.792D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.151D-01 0.210D+00 0.805D+00 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=3.91D-04 MaxDP=1.94D-02 DE=-9.35D-02 OVMax= 2.29D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.74D-04 CP: 9.79D-01 7.74D-01 8.53D-01 E= -1378.65846691342 Delta-E= -0.011266978342 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1378.65846691342 IErMin= 4 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: -0.119D-01 0.424D-01 0.293D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D-01 0.416D-01 0.287D+00 0.683D+00 Gap= 0.568 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=3.98D-03 DE=-1.13D-02 OVMax= 5.55D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.05D-05 CP: 9.79D-01 7.80D-01 9.16D-01 8.46D-01 E= -1378.65952251204 Delta-E= -0.001055598616 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1378.65952251204 IErMin= 5 ErrMin= 4.29D-04 ErrMax= 4.29D-04 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: 0.326D-02-0.277D-01-0.117D+00-0.100D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.324D-02-0.276D-01-0.116D+00-0.996D-01 0.124D+01 Gap= 0.570 Goal= None Shift= 0.000 RMSDP=6.87D-05 MaxDP=1.57D-03 DE=-1.06D-03 OVMax= 4.09D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.05D-05 CP: 9.79D-01 7.80D-01 9.49D-01 9.80D-01 1.36D+00 E= -1378.65966441199 Delta-E= -0.000141899946 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1378.65966441199 IErMin= 6 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.620D-03-0.260D-02-0.148D-01-0.618D-01-0.187D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.619D-03-0.259D-02-0.148D-01-0.617D-01-0.186D-01 0.110D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=6.20D-04 DE=-1.42D-04 OVMax= 1.46D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 9.71D-06 CP: 9.79D-01 7.80D-01 9.56D-01 1.01D+00 1.55D+00 CP: 1.26D+00 E= -1378.65968227906 Delta-E= -0.000017867073 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1378.65968227906 IErMin= 7 ErrMin= 7.03D-05 ErrMax= 7.03D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03 0.467D-02 0.220D-01 0.139D-01-0.156D+00-0.292D+00 Coeff-Com: 0.141D+01 Coeff: -0.546D-03 0.467D-02 0.220D-01 0.139D-01-0.156D+00-0.292D+00 Coeff: 0.141D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=3.62D-04 DE=-1.79D-05 OVMax= 8.08D-04 Cycle 8 Pass 0 IDiag 1: RMSU= 3.01D-06 CP: 9.79D-01 7.80D-01 9.61D-01 1.02D+00 1.63D+00 CP: 1.50D+00 1.59D+00 E= -1378.65968614320 Delta-E= -0.000003864145 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1378.65968614320 IErMin= 8 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04-0.222D-03-0.531D-03 0.236D-02 0.251D-01-0.757D-01 Coeff-Com: -0.192D+00 0.124D+01 Coeff: -0.111D-04-0.222D-03-0.531D-03 0.236D-02 0.251D-01-0.757D-01 Coeff: -0.192D+00 0.124D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=8.31D-05 DE=-3.86D-06 OVMax= 1.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -1378.65968790598 Delta-E= -0.000001762781 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1378.65968790598 IErMin= 1 ErrMin= 4.43D-06 ErrMax= 4.43D-06 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 8.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=8.31D-05 DE=-1.76D-06 OVMax= 1.89D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 E= -1378.65968791484 Delta-E= -0.000000008859 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1378.65968791484 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 8.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-01 0.969D+00 Coeff: 0.313D-01 0.969D+00 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=3.84D-06 DE=-8.86D-09 OVMax= 1.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.06D+00 E= -1378.65968791645 Delta-E= -0.000000001601 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1378.65968791645 IErMin= 3 ErrMin= 7.62D-07 ErrMax= 7.62D-07 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 8.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-01 0.147D+00 0.953D+00 Coeff: -0.992D-01 0.147D+00 0.953D+00 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=9.37D-08 MaxDP=2.58D-06 DE=-1.60D-09 OVMax= 4.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.50D-08 CP: 1.00D+00 1.09D+00 1.28D+00 E= -1378.65968791694 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1378.65968791694 IErMin= 4 ErrMin= 4.38D-07 ErrMax= 4.38D-07 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02-0.153D+00-0.371D-01 0.120D+01 Coeff: -0.700D-02-0.153D+00-0.371D-01 0.120D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=1.47D-06 DE=-4.92D-10 OVMax= 4.31D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.10D+00 1.53D+00 1.41D+00 E= -1378.65968791690 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1378.65968791694 IErMin= 5 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.748D-01-0.164D+00 0.434D+00 0.794D+00 Coeff: 0.101D-01-0.748D-01-0.164D+00 0.434D+00 0.794D+00 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=5.28D-07 DE= 3.32D-11 OVMax= 1.45D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.10D+00 1.60D+00 1.60D+00 1.21D+00 E= -1378.65968791692 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.61D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1378.65968791694 IErMin= 6 ErrMin= 8.61D-08 ErrMax= 8.61D-08 EMaxC= 1.00D-01 BMatC= 8.82D-13 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.536D-01 0.597D-01-0.332D+00-0.349D+00 0.157D+01 Coeff: -0.223D-02 0.536D-01 0.597D-01-0.332D+00-0.349D+00 0.157D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.48D-07 DE=-1.55D-11 OVMax= 1.18D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.16D-09 CP: 1.00D+00 1.10D+00 1.61D+00 1.70D+00 1.59D+00 CP: 1.70D+00 E= -1378.65968791673 Delta-E= 0.000000000194 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1378.65968791694 IErMin= 7 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 9.52D-14 BMatP= 8.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.176D-01 0.277D-01-0.108D+00-0.143D+00 0.274D+00 Coeff-Com: 0.934D+00 Coeff: -0.145D-02 0.176D-01 0.277D-01-0.108D+00-0.143D+00 0.274D+00 Coeff: 0.934D+00 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=1.16D-07 DE= 1.94D-10 OVMax= 3.10D-07 SCF Done: E(RHF) = -1378.65968792 A.U. after 15 cycles Convg = 0.3390D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 1.377752821133D+03 PE=-4.868268343293D+03 EE= 1.309140359536D+03 Leave Link 502 at Fri Oct 17 23:53:10 2008, MaxMem= 25165824 cpu: 79.0 (Enter c:\G03W\l801.exe) Range of M.O.s used for correlation: 1 248 NBasis= 248 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 248 NOA= 55 NOB= 55 NVA= 193 NVB= 193 Leave Link 801 at Fri Oct 17 23:53:10 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 25165678 using IRadAn= 2. 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 8.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 17 23:55:33 2008, MaxMem= 25165824 cpu: 142.0 (Enter c:\G03W\l1101.exe) Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Leave Link 1101 at Fri Oct 17 23:55:34 2008, MaxMem= 25165824 cpu: 1.0 (Enter c:\G03W\l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Oct 17 23:55:34 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 24. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 25165678. G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Oct 17 23:56:53 2008, MaxMem= 25165824 cpu: 79.0 (Enter c:\G03W\l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 25165666 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 75 IRICut= 75 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. There are 75 degrees of freedom in the 1st order CPHF. 72 vectors were produced by pass 0. AX will form 72 AO Fock derivatives at one time. 72 vectors were produced by pass 1. 72 vectors were produced by pass 2. 72 vectors were produced by pass 3. 72 vectors were produced by pass 4. 72 vectors were produced by pass 5. 64 vectors were produced by pass 6. 8 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 507 with in-core refinement. Isotropic polarizability for W= 0.000000 102.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Oct 18 00:08:09 2008, MaxMem= 25165824 cpu: 675.0 (Enter c:\G03W\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.83099-104.83099 -20.60624 -20.60624 -11.41021 Alpha occ. eigenvalues -- -11.41021 -11.27014 -11.27014 -11.25658 -11.25658 Alpha occ. eigenvalues -- -11.24865 -11.24805 -10.56649 -10.56649 -8.03561 Alpha occ. eigenvalues -- -8.03561 -8.03248 -8.03248 -8.03225 -8.03225 Alpha occ. eigenvalues -- -1.46482 -1.46482 -1.14800 -1.14300 -1.11860 Alpha occ. eigenvalues -- -1.08776 -1.03123 -0.95239 -0.86621 -0.82711 Alpha occ. eigenvalues -- -0.77374 -0.77042 -0.70399 -0.69420 -0.68427 Alpha occ. eigenvalues -- -0.67568 -0.66877 -0.64087 -0.63300 -0.61789 Alpha occ. eigenvalues -- -0.59236 -0.57122 -0.57058 -0.54579 -0.52853 Alpha occ. eigenvalues -- -0.51268 -0.50647 -0.49807 -0.49604 -0.46752 Alpha occ. eigenvalues -- -0.46559 -0.46490 -0.46486 -0.44890 -0.43847 Alpha virt. eigenvalues -- 0.13243 0.13881 0.19063 0.19319 0.20310 Alpha virt. eigenvalues -- 0.23145 0.23944 0.24847 0.25594 0.27822 Alpha virt. eigenvalues -- 0.30001 0.30491 0.30535 0.31920 0.33088 Alpha virt. eigenvalues -- 0.33351 0.36125 0.36331 0.37670 0.40281 Alpha virt. eigenvalues -- 0.40603 0.43577 0.45433 0.49453 0.51403 Alpha virt. eigenvalues -- 0.55677 0.56179 0.61803 0.62190 0.62818 Alpha virt. eigenvalues -- 0.63946 0.64596 0.65060 0.66800 0.71145 Alpha virt. eigenvalues -- 0.72447 0.72713 0.74253 0.74799 0.76790 Alpha virt. eigenvalues -- 0.79310 0.80717 0.83424 0.85879 0.89697 Alpha virt. eigenvalues -- 0.92167 0.93856 0.94120 0.94916 0.96779 Alpha virt. eigenvalues -- 0.97899 0.98897 0.99621 1.01114 1.03720 Alpha virt. eigenvalues -- 1.03894 1.04774 1.06548 1.07199 1.07363 Alpha virt. eigenvalues -- 1.10955 1.11780 1.12676 1.13270 1.13420 Alpha virt. eigenvalues -- 1.14251 1.14789 1.15819 1.16119 1.16153 Alpha virt. eigenvalues -- 1.17005 1.17454 1.17840 1.19158 1.19325 Alpha virt. eigenvalues -- 1.20376 1.24060 1.27351 1.28182 1.30117 Alpha virt. eigenvalues -- 1.31206 1.33631 1.34629 1.37159 1.37578 Alpha virt. eigenvalues -- 1.46356 1.50091 1.51690 1.55510 1.56195 Alpha virt. eigenvalues -- 1.60979 1.63876 1.65132 1.69100 1.72740 Alpha virt. eigenvalues -- 1.74398 1.80909 1.83245 1.83265 1.84396 Alpha virt. eigenvalues -- 1.88825 1.92436 1.95147 1.95757 1.96174 Alpha virt. eigenvalues -- 1.98489 2.02311 2.06577 2.06669 2.08047 Alpha virt. eigenvalues -- 2.09837 2.10714 2.13836 2.14139 2.15535 Alpha virt. eigenvalues -- 2.18082 2.20793 2.22027 2.22927 2.31042 Alpha virt. eigenvalues -- 2.36065 2.36367 2.37751 2.39375 2.40018 Alpha virt. eigenvalues -- 2.42938 2.42977 2.46800 2.48804 2.49153 Alpha virt. eigenvalues -- 2.51277 2.53011 2.54714 2.59285 2.59649 Alpha virt. eigenvalues -- 2.61384 2.63141 2.63797 2.66884 2.69510 Alpha virt. eigenvalues -- 2.73278 2.73970 2.75325 2.79641 2.83043 Alpha virt. eigenvalues -- 2.88070 2.90412 2.94314 2.94454 2.97469 Alpha virt. eigenvalues -- 2.99523 3.01326 3.02230 3.04673 3.10271 Alpha virt. eigenvalues -- 3.12432 3.13286 3.19521 3.20136 3.20156 Alpha virt. eigenvalues -- 3.21631 3.21848 3.23406 3.24812 3.25073 Alpha virt. eigenvalues -- 3.26823 3.27310 3.38731 3.38867 3.59655 Alpha virt. eigenvalues -- 3.61411 3.63876 3.65924 3.67562 3.72884 Alpha virt. eigenvalues -- 3.74276 3.80438 3.83050 3.90107 3.94506 Alpha virt. eigenvalues -- 3.95527 4.41322 4.41696 4.51821 4.53286 Alpha virt. eigenvalues -- 4.67637 4.73471 4.76216 4.80807 4.89045 Alpha virt. eigenvalues -- 4.98189 5.09023 5.19630 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -104.83099-104.83099 -20.60624 -20.60624 -11.41021 1 1 C 1S -0.00001 0.00000 0.00000 0.00000 -0.00065 2 2S -0.00001 0.00000 0.00000 0.00000 -0.00009 3 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00002 4 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 0.00001 -0.00001 6 3S 0.00016 0.00001 0.00000 -0.00019 -0.00066 7 3PX 0.00010 0.00000 0.00000 0.00010 0.00038 8 3PY 0.00002 0.00000 0.00000 0.00009 0.00018 9 3PZ 0.00002 0.00000 -0.00001 0.00013 0.00054 10 4XX -0.00001 0.00000 0.00000 -0.00002 0.00003 11 4YY -0.00003 0.00000 0.00000 0.00002 0.00007 12 4ZZ -0.00002 0.00000 0.00000 -0.00001 0.00009 13 4XY -0.00001 0.00000 0.00000 0.00003 0.00000 14 4XZ -0.00001 0.00000 0.00000 0.00005 -0.00002 15 4YZ -0.00002 0.00000 0.00000 0.00002 0.00002 16 2 H 1S 0.00001 0.00000 0.00000 0.00002 0.00005 17 2S -0.00005 0.00000 0.00000 0.00000 0.00009 18 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 19 3PY 0.00001 0.00000 0.00000 0.00001 0.00002 20 3PZ 0.00001 0.00000 0.00000 0.00002 0.00002 21 3 H 1S -0.00002 0.00000 0.00000 0.00000 -0.00002 22 2S -0.00004 0.00000 0.00000 -0.00005 -0.00010 23 3PX -0.00001 0.00000 0.00000 0.00001 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 25 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 26 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00001 0.00000 0.00001 0.00001 -0.00002 28 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 29 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 30 2PZ -0.00001 0.00000 0.00000 -0.00002 -0.00007 31 3S 0.00000 -0.00003 -0.00006 -0.00001 0.00047 32 3PX -0.00007 0.00000 0.00001 -0.00003 -0.00021 33 3PY -0.00001 -0.00001 -0.00001 0.00007 0.00027 34 3PZ 0.00012 -0.00002 -0.00004 0.00017 0.00099 35 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 36 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 37 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 38 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00001 0.00000 0.00000 0.00000 0.00004 41 5 H 1S 0.00001 0.00000 0.00000 0.00001 0.00003 42 2S 0.00004 0.00000 0.00000 0.00005 0.00011 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 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