Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = c:\G03W\l1.exe PID= 2976. 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\hexmediaminefreq.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 22:07:08 2008, MaxMem= 25165824 cpu: 1.0 (Enter c:\G03W\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.08864 -0.30615 -4.37548 H 0.68966 -0.92936 -4.46556 H -0.10313 0.2671 -5.1951 C 0.03732 0.50478 -3.17469 H -0.78031 1.22054 -3.1703 H 0.96201 1.08782 -3.14431 C -0.05035 -0.36495 -1.92528 H 0.74879 -1.10592 -1.9509 H -0.98454 -0.91917 -1.95774 C 0.04445 0.43617 -0.62662 H -0.75186 1.17906 -0.60281 H 0.98039 0.99277 -0.60936 C -0.04445 -0.43617 0.62662 H -0.98039 -0.99277 0.60936 H 0.75186 -1.17906 0.60281 C 0.05035 0.36495 1.92528 H -0.74879 1.10592 1.9509 H 0.98454 0.91917 1.95774 C -0.03732 -0.50478 3.17469 H -0.96201 -1.08782 3.14431 H 0.78031 -1.22054 3.1703 N 0.08864 0.30615 4.37548 H -0.68966 0.92936 4.46556 H 0.10313 -0.2671 5.1951 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= 14 1 1 12 1 1 12 1 1 12 AtmWgt= 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 2 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= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 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 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 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 2.7928460 Atom 21 22 23 24 IAtWgt= 1 14 1 1 AtmWgt= 1.0078250 14.0030740 1.0078250 1.0078250 NucSpn= 1 2 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 2.7928460 2.7928460 Leave Link 101 at Fri Oct 17 22:07:08 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 22:07:08 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 7 0 -0.088637 -0.306150 -4.375482 2 1 0 0.689656 -0.929358 -4.465555 3 1 0 -0.103132 0.267099 -5.195104 4 6 0 0.037318 0.504778 -3.174689 5 1 0 -0.780309 1.220537 -3.170296 6 1 0 0.962009 1.087823 -3.144305 7 6 0 -0.050346 -0.364953 -1.925276 8 1 0 0.748789 -1.105920 -1.950900 9 1 0 -0.984542 -0.919168 -1.957742 10 6 0 0.044445 0.436170 -0.626622 11 1 0 -0.751858 1.179061 -0.602805 12 1 0 0.980389 0.992771 -0.609364 13 6 0 -0.044445 -0.436170 0.626622 14 1 0 -0.980389 -0.992771 0.609364 15 1 0 0.751858 -1.179061 0.602805 16 6 0 0.050346 0.364953 1.925276 17 1 0 -0.748789 1.105920 1.950900 18 1 0 0.984542 0.919168 1.957742 19 6 0 -0.037318 -0.504778 3.174689 20 1 0 -0.962009 -1.087823 3.144305 21 1 0 0.780309 -1.220537 3.170296 22 7 0 0.088637 0.306150 4.375482 23 1 0 -0.689657 0.929358 4.465555 24 1 0 0.103132 -0.267099 5.195104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.001120 0.000000 3 H 1.000302 1.610051 0.000000 4 C 1.454432 2.036818 2.039190 0.000000 5 H 2.064378 2.908701 2.338260 1.086667 0.000000 6 H 2.136075 2.426705 2.452323 1.093580 1.747558 7 C 2.451211 2.705397 3.330773 1.524844 2.143991 8 H 2.686915 2.521539 3.624336 2.144341 3.039321 9 H 2.650265 3.015322 3.558739 2.133724 2.467861 10 C 3.823964 4.125333 4.573991 2.549000 2.786706 11 H 4.108382 4.630792 4.726704 2.773453 2.567984 12 H 4.124761 4.318485 4.767560 2.776403 3.116137 13 C 5.003989 5.168405 5.864344 3.916891 4.207465 14 H 5.110319 5.343021 6.004057 4.194930 4.384586 15 H 5.123646 5.074889 6.036401 4.197064 4.726722 16 C 6.337921 6.551845 7.122706 5.101898 5.233246 17 H 6.515585 6.883486 7.223979 5.220249 5.122575 18 H 6.539331 6.690497 7.264395 5.235532 5.431602 19 C 7.552958 7.686487 8.405567 6.429570 6.617219 20 H 7.610584 7.788651 8.492304 6.592778 6.725751 21 H 7.650486 7.641938 8.542450 6.617219 6.971189 22 N 8.774150 8.947158 9.572587 7.552958 7.650486 23 H 8.947158 9.226161 9.701079 7.686487 7.641938 24 H 9.572587 9.701079 10.405976 8.405567 8.542450 6 7 8 9 10 6 H 0.000000 7 C 2.149756 0.000000 8 H 2.506429 1.090094 0.000000 9 H 3.037269 1.086706 1.743376 0.000000 10 C 2.757771 1.528818 2.151245 2.160471 0.000000 11 H 3.066739 2.150588 3.048022 2.508498 1.089290 12 H 2.536789 2.153475 2.501572 3.055256 1.089079 13 C 4.189916 2.552898 2.778742 2.792133 1.529542 14 H 4.710819 2.771919 3.091571 2.568164 2.149376 15 H 4.384491 2.774436 2.554754 3.104679 2.149627 16 C 5.201377 3.920415 4.204287 4.218743 2.552898 17 H 5.374781 4.204287 4.728532 4.408406 2.778742 18 H 5.104884 4.218743 4.408406 4.752661 2.792133 19 C 6.592778 5.101898 5.220249 5.235532 3.916891 20 H 6.926897 5.201377 5.374781 5.104884 4.189916 21 H 6.725751 5.233246 5.122575 5.431602 4.207465 22 N 7.610584 6.337921 6.515585 6.539331 5.003989 23 H 7.788651 6.551846 6.883486 6.690497 5.168405 24 H 8.492304 7.122706 7.223979 7.264395 5.864344 11 12 13 14 15 11 H 0.000000 12 H 1.742248 0.000000 13 C 2.149627 2.149376 0.000000 14 H 2.497686 3.045049 1.089079 0.000000 15 H 3.045554 2.497686 1.089290 1.742248 0.000000 16 C 2.774436 2.771919 1.528818 2.153475 2.150588 17 H 2.554754 3.091571 2.151245 2.501572 3.048022 18 H 3.104679 2.568164 2.160471 3.055256 2.508498 19 C 4.197064 4.194930 2.549000 2.776403 2.773453 20 H 4.384491 4.710819 2.757771 2.536789 3.066739 21 H 4.726722 4.384586 2.786706 3.116137 2.567984 22 N 5.123646 5.110319 3.823964 4.124761 4.108382 23 H 5.074889 5.343021 4.125333 4.318485 4.630792 24 H 6.036401 6.004057 4.573991 4.767560 4.726704 16 17 18 19 20 16 C 0.000000 17 H 1.090094 0.000000 18 H 1.086706 1.743376 0.000000 19 C 1.524844 2.144341 2.133724 0.000000 20 H 2.149756 2.506429 3.037269 1.093580 0.000000 21 H 2.143991 3.039321 2.467861 1.086667 1.747558 22 N 2.451211 2.686915 2.650265 1.454432 2.136075 23 H 2.705397 2.521539 3.015323 2.036818 2.426705 24 H 3.330773 3.624336 3.558739 2.039190 2.452323 21 22 23 24 21 H 0.000000 22 N 2.064378 0.000000 23 H 2.908702 1.001121 0.000000 24 H 2.338260 1.000302 1.610051 0.000000 Symmetry turned off by external request. Stoichiometry C6H16N2 Framework group CI[X(C6H16N2)] Deg. of freedom 33 Full point group CI Rotational constants (GHZ): 11.6769491 0.4865688 0.4763564 Leave Link 202 at Fri Oct 17 22:07:09 2008, MaxMem= 25165824 cpu: 1.0 (Enter c:\G03W\l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.167499655332 -0.578539655900 -8.268462683902 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 N1 Shell 2 SP 3 bf 2 - 5 -0.167499655332 -0.578539655900 -8.268462683902 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 N1 Shell 3 SP 1 bf 6 - 9 -0.167499655332 -0.578539655900 -8.268462683902 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.167499655332 -0.578539655900 -8.268462683902 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.303260966616 -1.756232100369 -8.438675985963 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 1.303260966616 -1.756232100369 -8.438675985963 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 1.303260966616 -1.756232100369 -8.438675985963 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 -0.194891235644 0.504743960644 -9.817323797239 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 -0.194891235644 0.504743960644 -9.817323797239 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 -0.194891235644 0.504743960644 -9.817323797239 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 0.070520799866 0.953892178429 -5.999292770372 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 0.070520799866 0.953892178429 -5.999292770372 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 0.070520799866 0.953892178429 -5.999292770372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 0.070520799866 0.953892178429 -5.999292770372 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 -1.474570309834 2.306480666318 -5.990991203466 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 -1.474570309834 2.306480666318 -5.990991203466 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 -1.474570309834 2.306480666318 -5.990991203466 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 1.817933548367 2.055687552181 -5.941875331519 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 1.817933548367 2.055687552181 -5.941875331519 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 1.817933548367 2.055687552181 -5.941875331519 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 51 - 51 -0.095140151938 -0.689661221753 -3.638244372211 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 -0.095140151938 -0.689661221753 -3.638244372211 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 -0.095140151938 -0.689661221753 -3.638244372211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 60 - 65 -0.095140151938 -0.689661221753 -3.638244372211 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 66 - 66 1.415006142093 -2.089885926026 -3.686666714667 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 1.415006142093 -2.089885926026 -3.686666714667 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 P 1 bf 68 - 70 1.415006142093 -2.089885926026 -3.686666714667 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 71 - 71 -1.860514747343 -1.736975791064 -3.699596220875 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 -1.860514747343 -1.736975791064 -3.699596220875 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 30 P 1 bf 73 - 75 -1.860514747343 -1.736975791064 -3.699596220875 0.1100000000D+01 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 76 - 76 0.083988878022 0.824241847832 -1.184143969490 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 0.083988878022 0.824241847832 -1.184143969490 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 0.083988878022 0.824241847832 -1.184143969490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 85 - 90 0.083988878022 0.824241847832 -1.184143969490 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 91 - 91 -1.420805711598 2.228102385187 -1.139136362158 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 -1.420805711598 2.228102385187 -1.139136362158 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 P 1 bf 93 - 95 -1.420805711598 2.228102385187 -1.139136362158 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 38 S 3 bf 96 - 96 1.852666714709 1.876065303699 -1.151531075871 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 1.852666714709 1.876065303699 -1.151531075871 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 40 P 1 bf 98 - 100 1.852666714709 1.876065303699 -1.151531075871 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 101 - 101 -0.083988878022 -0.824241847832 1.184143969490 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 -0.083988878022 -0.824241847832 1.184143969490 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 -0.083988878022 -0.824241847832 1.184143969490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 110 - 115 -0.083988878022 -0.824241847832 1.184143969490 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 116 - 116 -1.852666714709 -1.876065303699 1.151531075871 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 -1.852666714709 -1.876065303699 1.151531075871 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 47 P 1 bf 118 - 120 -1.852666714709 -1.876065303699 1.151531075871 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 48 S 3 bf 121 - 121 1.420805711598 -2.228102385187 1.139136362158 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 1.420805711598 -2.228102385187 1.139136362158 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 50 P 1 bf 123 - 125 1.420805711598 -2.228102385187 1.139136362158 0.1100000000D+01 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 126 - 126 0.095140151938 0.689661221753 3.638244372211 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 0.095140151938 0.689661221753 3.638244372211 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 0.095140151938 0.689661221753 3.638244372211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 135 - 140 0.095140151938 0.689661221753 3.638244372211 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 141 - 141 -1.415006142093 2.089885926026 3.686666714667 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 -1.415006142093 2.089885926026 3.686666714667 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 57 P 1 bf 143 - 145 -1.415006142093 2.089885926026 3.686666714667 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 146 - 146 1.860514747343 1.736975791064 3.699596220875 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 1.860514747343 1.736975791064 3.699596220875 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 60 P 1 bf 148 - 150 1.860514747343 1.736975791064 3.699596220875 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 61 S 6 bf 151 - 151 -0.070520799866 -0.953892178429 5.999292770372 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 -0.070520799866 -0.953892178429 5.999292770372 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 -0.070520799866 -0.953892178429 5.999292770372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 64 D 1 bf 160 - 165 -0.070520799866 -0.953892178429 5.999292770372 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 65 S 3 bf 166 - 166 -1.817933548367 -2.055687552181 5.941875331519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 66 S 1 bf 167 - 167 -1.817933548367 -2.055687552181 5.941875331519 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 67 P 1 bf 168 - 170 -1.817933548367 -2.055687552181 5.941875331519 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 68 S 3 bf 171 - 171 1.474570309834 -2.306480666318 5.990991203466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 69 S 1 bf 172 - 172 1.474570309834 -2.306480666318 5.990991203466 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 70 P 1 bf 173 - 175 1.474570309834 -2.306480666318 5.990991203466 0.1100000000D+01 0.1000000000D+01 Atom N22 Shell 71 S 6 bf 176 - 176 0.167499655332 0.578539655900 8.268462683902 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 N22 Shell 72 SP 3 bf 177 - 180 0.167499655332 0.578539655900 8.268462683902 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 N22 Shell 73 SP 1 bf 181 - 184 0.167499655332 0.578539655900 8.268462683902 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N22 Shell 74 D 1 bf 185 - 190 0.167499655332 0.578539655900 8.268462683902 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 75 S 3 bf 191 - 191 -1.303262856342 1.756232100369 8.438675985963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 76 S 1 bf 192 - 192 -1.303262856342 1.756232100369 8.438675985963 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 77 P 1 bf 193 - 195 -1.303262856342 1.756232100369 8.438675985963 0.1100000000D+01 0.1000000000D+01 Atom H24 Shell 78 S 3 bf 196 - 196 0.194891235644 -0.504743960644 9.817323797239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 79 S 1 bf 197 - 197 0.194891235644 -0.504743960644 9.817323797239 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 80 P 1 bf 198 - 200 0.194891235644 -0.504743960644 9.817323797239 0.1100000000D+01 0.1000000000D+01 Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 200 basis functions, 336 primitive gaussians, 200 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 377.8221596581 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 22:07:09 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= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Leave Link 302 at Fri Oct 17 22:07:09 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 22:07:10 2008, MaxMem= 25165824 cpu: 0.0 (Enter c:\G03W\l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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= -346.326616290961 Leave Link 401 at Fri Oct 17 22:07:11 2008, MaxMem= 25165824 cpu: 1.0 (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= 149172 IEndB= 149172 NGot= 25165824 MDV= 25073493 LenX= 25073493 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= -344.862008589749 DIIS: error= 5.63D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -344.862008589749 IErMin= 1 ErrMin= 5.63D-02 ErrMax= 5.63D-02 EMaxC= 1.00D-01 BMatC= 7.38D-01 BMatP= 7.38D-01 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.574 Goal= None Shift= 0.000 GapD= 0.574 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.68D-03 MaxDP=1.25D-01 OVMax= 1.42D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 4.56D-03 CP: 9.46D-01 E= -345.337320783643 Delta-E= -0.475312193894 Rises=F Damp=F DIIS: error= 1.99D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -345.337320783643 IErMin= 2 ErrMin= 1.99D-02 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 7.38D-01 IDIUse=3 WtCom= 8.01D-01 WtEn= 1.99D-01 Coeff-Com: 0.238D+00 0.762D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.190D+00 0.810D+00 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=4.57D-02 DE=-4.75D-01 OVMax= 4.84D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.33D-04 CP: 9.65D-01 6.86D-01 E= -345.433883649498 Delta-E= -0.096562865855 Rises=F Damp=F DIIS: error= 3.99D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -345.433883649498 IErMin= 3 ErrMin= 3.99D-03 ErrMax= 3.99D-03 EMaxC= 1.00D-01 BMatC= 4.23D-03 BMatP= 1.14D-01 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-02 Coeff-Com: -0.266D-01 0.112D+00 0.914D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.255D-01 0.108D+00 0.918D+00 Gap= 0.602 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=1.02D-02 DE=-9.66D-02 OVMax= 1.02D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 9.62D-01 7.37D-01 9.88D-01 E= -345.437975934785 Delta-E= -0.004092285287 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -345.437975934785 IErMin= 4 ErrMin= 5.42D-04 ErrMax= 5.42D-04 EMaxC= 1.00D-01 BMatC= 9.17D-05 BMatP= 4.23D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: -0.498D-02-0.317D-03 0.989D-01 0.906D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.495D-02-0.316D-03 0.984D-01 0.907D+00 Gap= 0.606 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=1.48D-03 DE=-4.09D-03 OVMax= 1.83D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.99D-05 CP: 9.62D-01 7.37D-01 1.03D+00 1.02D+00 E= -345.438079787774 Delta-E= -0.000103852989 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -345.438079787774 IErMin= 5 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 9.17D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.258D-02-0.147D-01-0.100D+00 0.131D+00 0.981D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.257D-02-0.146D-01-0.999D-01 0.131D+00 0.981D+00 Gap= 0.605 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=4.03D-04 DE=-1.04D-04 OVMax= 8.41D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 9.47D-06 CP: 9.62D-01 7.37D-01 1.04D+00 1.17D+00 1.07D+00 E= -345.438093440934 Delta-E= -0.000013653161 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -345.438093440934 IErMin= 6 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.184D-03-0.231D-02-0.309D-01-0.162D-01 0.105D+01 Coeff: 0.140D-03-0.184D-03-0.231D-02-0.309D-01-0.162D-01 0.105D+01 Gap= 0.605 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=8.16D-05 DE=-1.37D-05 OVMax= 1.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -345.438098891955 Delta-E= -0.000005451020 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -345.438098891955 IErMin= 1 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 6.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.605 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=8.16D-05 DE=-5.45D-06 OVMax= 2.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.75D-07 CP: 1.00D+00 E= -345.438098900736 Delta-E= -0.000000008781 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -345.438098900736 IErMin= 2 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 7.20D-10 BMatP= 6.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.102D+01 Coeff: -0.178D-01 0.102D+01 Gap= 0.606 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=8.80D-06 DE=-8.78D-09 OVMax= 1.24D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.23D+00 E= -345.438098901568 Delta-E= -0.000000000832 Rises=F Damp=F DIIS: error= 9.25D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -345.438098901568 IErMin= 3 ErrMin= 9.25D-07 ErrMax= 9.25D-07 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 7.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.105D+00 0.101D+01 Coeff: -0.119D+00 0.105D+00 0.101D+01 Gap= 0.606 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=4.95D-06 DE=-8.32D-10 OVMax= 7.26D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.53D-08 CP: 1.00D+00 1.36D+00 1.31D+00 E= -345.438098900663 Delta-E= 0.000000000905 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -345.438098901568 IErMin= 4 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 7.98D-12 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-02-0.935D-01-0.474D-01 0.113D+01 Coeff: 0.720D-02-0.935D-01-0.474D-01 0.113D+01 Gap= 0.606 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=1.61D-06 DE= 9.05D-10 OVMax= 2.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.39D+00 1.47D+00 1.28D+00 E= -345.438098900582 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -345.438098901568 IErMin= 5 ErrMin= 8.06D-08 ErrMax= 8.06D-08 EMaxC= 1.00D-01 BMatC= 5.62D-13 BMatP= 7.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-02-0.510D-02-0.450D-01-0.327D-02 0.105D+01 Coeff: 0.598D-02-0.510D-02-0.450D-01-0.327D-02 0.105D+01 Gap= 0.606 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=3.13D-07 DE= 8.04D-11 OVMax= 6.18D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.67D-09 CP: 1.00D+00 1.40D+00 1.50D+00 1.36D+00 1.37D+00 E= -345.438098900587 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -345.438098901568 IErMin= 6 ErrMin= 2.91D-08 ErrMax= 2.91D-08 EMaxC= 1.00D-01 BMatC= 8.21D-14 BMatP= 5.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-03 0.123D-01 0.604D-02-0.159D+00 0.256D-01 0.112D+01 Coeff: -0.848D-03 0.123D-01 0.604D-02-0.159D+00 0.256D-01 0.112D+01 Gap= 0.606 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=1.50D-07 DE=-5.12D-12 OVMax= 2.81D-07 SCF Done: E(RHF) = -345.438098901 A.U. after 12 cycles Convg = 0.5273D-08 -V/T = 2.0008 S**2 = 0.0000 KE= 3.451553209803D+02 PE=-1.561317239880D+03 EE= 4.929016603413D+02 Leave Link 502 at Fri Oct 17 22:07:49 2008, MaxMem= 25165824 cpu: 38.0 (Enter c:\G03W\l801.exe) Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 200 NOA= 33 NOB= 33 NVA= 167 NVB= 167 Leave Link 801 at Fri Oct 17 22:07:49 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 17 22:09:00 2008, MaxMem= 25165824 cpu: 70.0 (Enter c:\G03W\l1101.exe) Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Leave Link 1101 at Fri Oct 17 22:09:02 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 22:09:02 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 22:09:45 2008, MaxMem= 25165824 cpu: 42.0 (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. 36 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 471 with in-core refinement. Isotropic polarizability for W= 0.000000 75.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 17 22:15:08 2008, MaxMem= 25165824 cpu: 323.0 (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 -- -15.53199 -15.53199 -11.23978 -11.23978 -11.21341 Alpha occ. eigenvalues -- -11.21282 -11.20952 -11.20951 -1.17660 -1.17587 Alpha occ. eigenvalues -- -1.07521 -1.01059 -0.92709 -0.84359 -0.79548 Alpha occ. eigenvalues -- -0.78944 -0.66811 -0.65688 -0.64401 -0.62227 Alpha occ. eigenvalues -- -0.60352 -0.59310 -0.55201 -0.54044 -0.52978 Alpha occ. eigenvalues -- -0.50319 -0.48884 -0.46953 -0.46198 -0.45887 Alpha occ. eigenvalues -- -0.44450 -0.38089 -0.37867 Alpha virt. eigenvalues -- 0.22683 0.23108 0.24059 0.26208 0.26990 Alpha virt. eigenvalues -- 0.27693 0.28942 0.31503 0.32448 0.32741 Alpha virt. eigenvalues -- 0.35215 0.35244 0.35520 0.36116 0.36973 Alpha virt. eigenvalues -- 0.37356 0.39442 0.40248 0.41475 0.43140 Alpha virt. eigenvalues -- 0.46752 0.51657 0.53911 0.68450 0.72770 Alpha virt. eigenvalues -- 0.74714 0.76266 0.76675 0.77710 0.80883 Alpha virt. eigenvalues -- 0.84300 0.85969 0.87190 0.91806 0.95235 Alpha virt. eigenvalues -- 0.96897 0.97590 0.99199 0.99868 1.00392 Alpha virt. eigenvalues -- 1.03291 1.04556 1.07486 1.07536 1.09287 Alpha virt. eigenvalues -- 1.10643 1.11529 1.14983 1.15066 1.17104 Alpha virt. eigenvalues -- 1.17710 1.18112 1.18158 1.19254 1.19306 Alpha virt. eigenvalues -- 1.20687 1.21631 1.21669 1.22830 1.23634 Alpha virt. eigenvalues -- 1.25200 1.29111 1.32805 1.41436 1.47050 Alpha virt. eigenvalues -- 1.56001 1.57233 1.57402 1.62452 1.63857 Alpha virt. eigenvalues -- 1.68982 1.71860 1.76566 1.81561 1.83965 Alpha virt. eigenvalues -- 1.92852 1.93028 1.98173 1.99441 1.99666 Alpha virt. eigenvalues -- 2.00539 2.04094 2.05664 2.14597 2.17033 Alpha virt. eigenvalues -- 2.19247 2.19478 2.19728 2.20826 2.24815 Alpha virt. eigenvalues -- 2.28880 2.31994 2.41037 2.41170 2.41429 Alpha virt. eigenvalues -- 2.42386 2.42768 2.44595 2.44643 2.48910 Alpha virt. eigenvalues -- 2.49334 2.54796 2.55038 2.56542 2.57249 Alpha virt. eigenvalues -- 2.58449 2.59800 2.62067 2.63248 2.66686 Alpha virt. eigenvalues -- 2.67346 2.71411 2.71884 2.72426 2.74146 Alpha virt. eigenvalues -- 2.77547 2.80026 2.81900 2.82826 2.90742 Alpha virt. eigenvalues -- 2.90987 2.92333 2.95349 3.01307 3.03567 Alpha virt. eigenvalues -- 3.04238 3.05376 3.10371 3.10910 3.16138 Alpha virt. eigenvalues -- 3.17588 3.18210 3.21575 3.23536 3.26348 Alpha virt. eigenvalues -- 3.26582 3.27820 3.28905 3.30123 3.33710 Alpha virt. eigenvalues -- 3.34922 3.35815 3.35856 3.62127 3.64758 Alpha virt. eigenvalues -- 3.66777 3.68180 3.69950 3.70987 3.72881 Alpha virt. eigenvalues -- 3.75115 3.77872 3.82383 3.85644 3.92496 Alpha virt. eigenvalues -- 3.94935 3.97527 3.99227 3.99541 4.42613 Alpha virt. eigenvalues -- 4.44527 4.70152 4.79672 4.89551 4.98865 Alpha virt. eigenvalues -- 5.09359 5.21263 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -15.53199 -15.53199 -11.23978 -11.23978 -11.21341 1 1 N 1S 0.03034 0.99460 0.00016 -0.00017 -0.00003 2 2S 0.00076 0.02498 -0.00006 0.00001 -0.00011 3 2PX 0.00004 0.00134 0.00001 -0.00001 0.00000 4 2PY 0.00002 0.00076 0.00001 -0.00001 0.00000 5 2PZ -0.00001 -0.00021 -0.00003 0.00003 -0.00003 6 3S -0.00010 -0.00292 -0.00193 0.00230 0.00068 7 3PX -0.00003 -0.00085 0.00006 -0.00005 0.00002 8 3PY -0.00003 -0.00088 -0.00037 0.00046 0.00011 9 3PZ -0.00002 -0.00058 -0.00059 0.00075 0.00043 10 4XX -0.00009 -0.00304 0.00009 -0.00012 -0.00008 11 4YY -0.00010 -0.00315 0.00025 -0.00028 -0.00006 12 4ZZ -0.00010 -0.00322 0.00034 -0.00035 -0.00003 13 4XY 0.00000 -0.00007 -0.00001 0.00001 0.00000 14 4XZ 0.00000 -0.00007 0.00004 -0.00004 0.00001 15 4YZ -0.00001 -0.00020 0.00019 -0.00018 0.00003 16 2 H 1S 0.00000 0.00010 -0.00001 0.00000 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4ZZ 0.00000 -0.00014 0.00107 -0.00110 -0.00006 38 4XY 0.00000 0.00001 0.00002 -0.00002 0.00000 39 4XZ 0.00000 -0.00002 -0.00002 0.00001 0.00000 40 4YZ -0.00001 -0.00004 -0.00007 0.00005 0.00000 41 5 H 1S -0.00001 -0.00006 -0.00015 0.00014 -0.00004 42 2S -0.00001 -0.00006 -0.00197 0.00198 -0.00023 43 3PX 0.00000 0.00000 0.00011 -0.00012 -0.00001 44 3PY 0.00000 0.00001 -0.00005 0.00005 -0.00002 45 3PZ 0.00000 0.00004 -0.00005 0.00003 -0.00005 46 6 H 1S -0.00001 -0.00017 -0.00012 0.00010 -0.00006 47 2S -0.00001 -0.00022 -0.00182 0.00183 -0.00023 48 3PX 0.00000 0.00000 -0.00012 0.00013 0.00001 49 3PY 0.00000 0.00003 -0.00004 0.00004 -0.00002 50 3PZ 0.00000 0.00004 -0.00003 0.00002 -0.00005 51 7 C 1S 0.00000 0.00000 -0.00698 0.00703 0.05315 52 2S 0.00001 0.00003 -0.00018 0.00017 0.00148 53 2PX 0.00000 0.00002 -0.00001 0.00001 0.00001 54 2PY 0.00001 0.00000 -0.00001 0.00002 0.00002 55 2PZ -0.00001 0.00004 0.00003 -0.00003 -0.00001 56 3S -0.00014 -0.00039 -0.00323 0.00350 0.00211 57 3PX 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-0.00005 0.00000 -0.00021 -0.00032 0.00194 118 3PX 0.00000 0.00000 -0.00002 -0.00002 -0.00013 119 3PY 0.00000 0.00000 0.00001 0.00002 -0.00002 120 3PZ -0.00002 0.00000 -0.00006 -0.00002 -0.00002 121 15 H 1S -0.00002 0.00000 0.00003 -0.00005 0.00003 122 2S 0.00004 0.00004 -0.00018 -0.00025 0.00195 123 3PX 0.00000 0.00000 0.00002 0.00002 0.00013 124 3PY 0.00001 0.00000 0.00001 0.00002 -0.00005 125 3PZ -0.00002 0.00000 -0.00006 -0.00002 -0.00002 126 16 C 1S 0.00000 0.00000 0.00705 0.00696 0.05315 127 2S 0.00003 0.00001 0.00018 0.00016 0.00148 128 2PX -0.00002 0.00000 -0.00001 -0.00001 -0.00001 129 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 130 2PZ -0.00004 0.00001 0.00003 0.00003 0.00001 131 3S -0.00040 -0.00012 0.00326 0.00347 0.00211 132 3PX 0.00023 0.00001 -0.00002 -0.00003 -0.00004 133 3PY 0.00019 0.00008 -0.00097 -0.00117 -0.00037 134 3PZ -0.00004 -0.00007 0.00152 0.00137 -0.00142 135 4XX -0.00002 0.00000 -0.00014 -0.00016 -0.00022 136 4YY 0.00000 0.00000 -0.00022 -0.00021 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