Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = c:\G03W\l1.exe PID= 2500. 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 20-Oct-2008 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=48MW %chk=C:\A1websites\Lab08\nylonhfvib.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- #p freq rhf/6-31g(d) scrf=check guess=read geom=connectivity gfprint p op=full ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=1,46=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,24=100,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=536870912/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; Leave Link 1 at Mon Oct 20 18:12:47 2008, MaxMem= 50331648 cpu: 1.0 (Enter c:\G03W\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 8.79526 -0.26961 -2.40496 H 8.80015 -1.26469 -2.52551 H 9.75235 0.01943 -2.34339 C 8.06643 0.09642 -1.19986 H 8.18102 1.1666 -1.05715 H 8.45658 -0.38308 -0.29869 C 6.5853 -0.23542 -1.34933 H 6.47636 -1.30381 -1.53291 H 6.20913 0.26897 -2.23455 C 5.75598 0.15518 -0.12535 H 5.86882 1.22155 0.0616 H 6.14509 -0.35217 0.7557 C 4.26993 -0.17359 -0.28047 H 3.88067 0.33386 -1.1609 H 4.15519 -1.23991 -0.46548 C 3.44064 0.22274 0.94174 H 3.54077 1.28875 1.12831 H 3.82748 -0.28786 1.82186 C 1.96052 -0.11142 0.78064 H 1.56859 0.41408 -0.0822 H 1.84738 -1.17658 0.5866 N 1.22596 0.28662 1.96583 H 1.72974 0.33321 2.82508 C -0.12052 0.32686 2.13811 O -0.59986 0.51239 3.2242 C -0.97709 0.15137 0.89544 H -0.71312 0.93007 0.18344 H -0.71548 -0.79081 0.41907 C -2.47181 0.19598 1.20032 H -2.71131 -0.57813 1.92163 H -2.70804 1.13855 1.6819 C -3.326 0.02147 -0.05637 H -3.07998 0.79979 -0.77684 H -3.08316 -0.92563 -0.53545 C -4.82625 0.06549 0.23916 H -5.075 -0.71278 0.95727 H -5.07207 1.01268 0.7146 C -5.68232 -0.10803 -1.01674 H -5.45012 -1.05818 -1.49017 H -5.44244 0.67063 -1.73342 C -7.18374 -0.06415 -0.69211 H -7.44377 -0.85352 0.00265 H -7.44572 0.89031 -0.25162 C -8.0348 -0.29033 -1.91641 O -8.59769 -1.27175 -2.20568 Cl -8.12332 1.13133 -3.00047 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 25 26 27 28 29 30 IAtWgt= 1 14 1 12 16 12 1 1 12 1 AtmWgt= 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 2 1 0 0 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 41 42 43 44 45 46 IAtWgt= 12 1 1 12 16 35 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 34.9688527 NucSpn= 0 1 1 0 0 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.8218740 Leave Link 101 at Mon Oct 20 18:12:47 2008, MaxMem= 50331648 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 Mon Oct 20 18:12:48 2008, MaxMem= 50331648 cpu: 0.0 (Enter c:\G03W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.795259 -0.269610 -2.404964 2 1 0 8.800153 -1.264693 -2.525514 3 1 0 9.752347 0.019431 -2.343392 4 6 0 8.066431 0.096420 -1.199864 5 1 0 8.181018 1.166595 -1.057154 6 1 0 8.456575 -0.383080 -0.298692 7 6 0 6.585299 -0.235417 -1.349328 8 1 0 6.476359 -1.303808 -1.532905 9 1 0 6.209127 0.268974 -2.234551 10 6 0 5.755979 0.155177 -0.125345 11 1 0 5.868821 1.221549 0.061600 12 1 0 6.145089 -0.352166 0.755704 13 6 0 4.269926 -0.173585 -0.280468 14 1 0 3.880672 0.333857 -1.160897 15 1 0 4.155193 -1.239912 -0.465482 16 6 0 3.440643 0.222744 0.941741 17 1 0 3.540772 1.288754 1.128305 18 1 0 3.827480 -0.287856 1.821864 19 6 0 1.960515 -0.111417 0.780643 20 1 0 1.568587 0.414078 -0.082197 21 1 0 1.847377 -1.176580 0.586596 22 7 0 1.225959 0.286620 1.965829 23 1 0 1.729737 0.333207 2.825082 24 6 0 -0.120516 0.326861 2.138106 25 8 0 -0.599863 0.512394 3.224201 26 6 0 -0.977091 0.151370 0.895438 27 1 0 -0.713117 0.930068 0.183442 28 1 0 -0.715475 -0.790814 0.419070 29 6 0 -2.471811 0.195978 1.200319 30 1 0 -2.711306 -0.578134 1.921633 31 1 0 -2.708043 1.138554 1.681901 32 6 0 -3.326000 0.021472 -0.056365 33 1 0 -3.079984 0.799790 -0.776836 34 1 0 -3.083162 -0.925632 -0.535446 35 6 0 -4.826252 0.065487 0.239155 36 1 0 -5.074997 -0.712777 0.957266 37 1 0 -5.072072 1.012679 0.714603 38 6 0 -5.682318 -0.108033 -1.016744 39 1 0 -5.450121 -1.058185 -1.490165 40 1 0 -5.442438 0.670630 -1.733416 41 6 0 -7.183736 -0.064152 -0.692110 42 1 0 -7.443772 -0.853524 0.002649 43 1 0 -7.445719 0.890313 -0.251615 44 6 0 -8.034801 -0.290330 -1.916408 45 8 0 -8.597689 -1.271745 -2.205676 46 17 0 -8.123319 1.131326 -3.000471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002370 0.000000 3 H 1.001675 1.608980 0.000000 4 C 1.455141 2.036744 2.038602 0.000000 5 H 2.063145 2.906987 2.332267 1.085712 0.000000 6 H 2.136344 2.419509 2.453943 1.092815 1.747195 7 C 2.449379 2.710793 3.329160 1.525191 2.144137 8 H 2.684651 2.527216 3.624907 2.144734 3.038929 9 H 2.647110 3.024931 3.553664 2.133057 2.465835 10 C 3.822869 4.128418 4.572649 2.548771 2.787839 11 H 4.107497 4.633278 4.723436 2.772489 2.569219 12 H 4.125535 4.318386 4.770198 2.777954 3.120592 13 C 5.000134 5.172398 5.860875 3.915564 4.206657 14 H 5.105393 5.349657 5.997810 4.192669 4.381460 15 H 5.121844 5.081338 6.036607 4.197962 4.727433 16 C 6.333621 6.554287 7.118360 5.099053 5.230448 17 H 6.520899 6.894315 7.228245 5.227200 5.130598 18 H 6.522671 6.676929 7.248988 5.219886 5.418253 19 C 7.542337 7.683838 8.395794 6.422446 6.611011 20 H 7.621513 7.815601 8.499569 6.600914 6.726148 21 H 7.618733 7.618011 8.514918 6.594589 6.950352 22 N 8.758283 8.941317 9.557200 7.539884 7.634502 23 H 8.811264 9.009603 9.548500 7.510656 7.575310 24 C 10.024286 10.191209 10.846740 8.844278 8.934781 25 O 10.980316 11.161432 11.764751 9.739098 9.790907 26 C 10.323212 10.454791 11.208402 9.283243 9.418825 27 H 9.927149 10.132015 10.804633 8.926868 8.983355 28 H 9.934832 9.972077 10.856472 8.973851 9.228124 29 C 11.838991 11.961294 12.728672 10.808577 10.932568 30 H 12.296978 12.359699 13.186742 11.240924 11.426284 31 H 12.288667 12.486653 13.142174 11.201781 11.228306 32 C 12.350124 12.441644 13.276809 11.449921 11.607082 33 H 12.033944 12.184319 12.951130 11.176594 11.270461 34 H 12.042522 12.053568 12.996619 11.216036 11.468712 35 C 13.879813 13.967523 14.805648 12.972779 13.118000 36 H 14.278830 14.316220 15.207912 13.341857 13.539271 37 H 14.271609 14.426483 15.169089 13.308831 13.371881 38 C 14.544879 14.606718 15.492099 13.751488 13.921867 39 H 14.296488 14.289328 15.264478 13.568882 13.818288 40 H 14.284504 14.395287 15.220960 13.531590 13.649244 41 C 16.071850 16.133424 17.016599 15.259462 15.418290 42 H 16.426919 16.444627 17.377355 15.585725 15.790444 43 H 16.424119 16.545181 17.346684 15.561370 15.649924 44 C 16.837162 16.874124 17.794968 16.121808 16.303795 45 O 17.422934 17.400783 18.395921 16.750416 16.993811 46 Cl 16.986922 17.098842 17.922263 16.322415 16.419779 6 7 8 9 10 6 H 0.000000 7 C 2.151119 0.000000 8 H 2.508441 1.089508 0.000000 9 H 3.037062 1.086064 1.742803 0.000000 10 C 2.759164 1.529206 2.151467 2.160334 0.000000 11 H 3.066124 2.151002 3.047782 2.509087 1.088499 12 H 2.540802 2.153735 2.500619 3.054757 1.088600 13 C 4.191927 2.550929 2.777472 2.788333 1.529870 14 H 4.711293 2.770304 3.091590 2.564887 2.149668 15 H 4.389062 2.774096 2.555638 3.102416 2.150461 16 C 5.202429 3.917623 4.203547 4.213724 2.550298 17 H 5.384837 4.210808 4.735091 4.412354 2.786356 18 H 5.092578 4.202948 4.393540 4.736750 2.776150 19 C 6.590718 5.093209 5.212211 5.223676 3.911193 20 H 6.937342 5.214870 5.398325 5.117450 4.195610 21 H 6.715272 5.203988 5.092735 5.391972 4.190180 22 N 7.606468 6.323394 6.506712 6.517321 4.991129 23 H 7.451267 6.428492 6.648480 6.757880 4.994731 24 C 8.944747 7.579334 7.723611 7.693365 6.299673 25 O 9.758674 8.550026 8.717888 8.730382 7.193316 26 C 9.523951 7.897995 7.972974 7.839158 6.810011 27 H 9.275778 7.548153 7.721698 7.362146 6.522653 28 H 9.209122 7.532397 7.469662 7.490992 6.562850 29 C 11.045903 9.419026 9.475738 9.336078 8.334001 30 H 11.388128 9.861212 9.842440 9.877529 8.742012 31 H 11.440578 9.871289 10.032614 9.778072 8.710502 32 C 11.792008 9.998580 10.001139 9.783885 9.083225 33 H 11.606894 9.737407 9.814299 9.417764 8.883367 34 H 11.554910 9.727175 9.618856 9.521590 8.914412 35 C 13.301278 11.525507 11.522334 11.311066 10.588887 36 H 13.593733 11.895829 11.831487 11.767879 10.919498 37 H 13.638152 11.904279 11.990983 11.684009 10.894380 38 C 14.159786 12.272786 12.228235 11.959584 11.475997 39 H 13.973960 12.064332 11.929086 11.758126 11.353927 40 H 14.012541 12.067929 12.082894 11.669252 11.325022 41 C 15.648509 13.785775 13.741975 13.485506 12.953978 42 H 15.910159 14.107613 14.011807 13.880444 13.238855 43 H 15.953266 14.118842 14.152036 13.812057 13.222753 44 C 16.570790 14.631197 14.551563 14.258454 13.913734 45 O 17.183545 15.242389 15.089088 14.886788 14.573664 46 Cl 16.866710 14.863973 14.873945 14.378779 14.207538 11 12 13 14 15 11 H 0.000000 12 H 1.742034 0.000000 13 C 2.149389 2.149833 0.000000 14 H 2.497045 3.044925 1.088196 0.000000 15 H 3.045181 2.497814 1.088323 1.742330 0.000000 16 C 2.769171 2.771130 1.529242 2.151060 2.151795 17 H 2.561677 3.100632 2.157485 2.503559 3.051528 18 H 3.089321 2.551890 2.151422 3.047330 2.499151 19 C 4.191501 4.191568 2.542283 2.766740 2.764587 20 H 4.377751 4.715250 2.771623 2.552600 3.094046 21 H 4.711545 4.379336 2.761620 3.077246 2.537103 22 N 5.104542 5.105907 3.810954 4.101969 4.101461 23 H 5.055492 4.924164 4.043988 4.529299 4.380109 24 C 6.401914 6.452125 5.037452 5.185844 5.245487 25 O 7.235248 7.234315 6.038884 6.271854 6.268564 26 C 6.979046 7.141325 5.386979 5.278227 5.488908 27 H 6.589515 7.000471 5.124840 4.823444 5.369391 28 H 6.894225 6.882810 5.071937 4.988562 4.970667 29 C 8.480249 8.645757 6.912331 6.778524 6.982396 30 H 8.961984 8.935669 7.331474 7.334023 7.299663 31 H 8.728967 9.025410 7.366455 7.220817 7.574455 32 C 9.273556 9.513180 7.601734 7.297513 7.597810 33 H 8.997887 9.422189 7.430681 6.986797 7.523637 34 H 9.225229 9.335767 7.395843 7.104399 7.245512 35 C 10.758838 10.991432 9.114144 8.822851 9.103128 36 H 11.149484 11.227689 9.441944 9.262077 9.354063 37 H 10.962353 11.299964 9.469441 9.172237 9.571269 38 C 11.677304 11.961970 9.979657 9.574279 9.917745 39 H 11.650048 11.831791 9.834897 9.439804 9.661525 40 H 11.466044 11.895907 9.856661 9.346741 9.867743 41 C 13.137365 13.410320 11.461579 11.081484 11.401977 42 H 13.473475 13.618943 11.736831 11.445818 11.614837 43 H 13.322342 13.684608 11.763888 11.376448 11.796811 44 C 14.124765 14.429598 12.413550 11.955706 12.312711 45 O 14.853854 15.065354 13.057101 12.624540 12.871103 46 Cl 14.323561 14.828927 12.755145 12.170283 12.759733 16 17 18 19 20 16 C 0.000000 17 H 1.086835 0.000000 18 H 1.088564 1.746117 0.000000 19 C 1.525908 2.139757 2.144955 0.000000 20 H 2.142347 2.473841 3.036570 1.083626 0.000000 21 H 2.150054 3.039557 2.497304 1.088589 1.747913 22 N 2.440832 2.657833 2.668082 1.450059 2.080397 23 H 2.546836 2.659318 2.406801 2.104918 2.912865 24 C 3.758189 3.917903 4.008062 2.522991 2.791133 25 O 4.649646 4.705356 4.712570 3.593835 3.955263 26 C 4.418553 4.664650 4.912747 2.951570 2.739573 27 H 4.281244 4.372298 4.978432 2.930810 2.354354 28 H 4.309733 4.789912 4.781134 2.784464 2.630584 29 C 5.918166 6.111506 6.348345 4.462750 4.244671 30 H 6.280770 6.572908 6.545986 4.831728 4.828799 31 H 6.260422 6.275087 6.690837 4.916312 4.682571 32 C 6.842820 7.082514 7.402412 5.354016 4.910376 33 H 6.767944 6.906740 7.459844 5.353753 4.715984 34 H 6.786817 7.179699 7.329437 5.275767 4.861998 35 C 8.298187 8.502591 8.804368 6.810632 6.412390 36 H 8.566888 8.846856 8.954451 7.063374 6.818174 37 H 8.552304 8.627192 9.061978 7.122165 6.715025 38 C 9.336675 9.571710 9.926041 7.851338 7.329502 39 H 9.305946 9.654049 9.881135 7.808359 7.308365 40 H 9.287960 9.448258 9.974472 7.857213 7.207414 41 C 10.753102 10.961721 11.296769 9.262211 8.786572 42 H 10.977738 11.247963 11.431126 9.465549 9.101463 43 H 10.971902 11.079978 11.522691 9.515580 9.028467 44 C 11.837148 12.073014 12.437379 10.354344 9.802325 45 O 12.532405 12.845771 13.098624 11.033591 10.521613 46 Cl 12.251195 12.374271 12.964975 10.840892 10.147108 21 22 23 24 25 21 H 0.000000 22 N 2.104614 0.000000 23 H 2.702613 0.997135 0.000000 24 C 2.922349 1.358048 1.973680 0.000000 25 O 3.974742 2.228923 2.370325 1.201582 0.000000 26 C 3.136312 2.453051 3.329190 1.519454 2.386583 27 H 3.340154 2.711263 3.647196 2.129729 3.071399 28 H 2.597131 2.706011 3.609900 2.135008 3.095235 29 C 4.573397 3.777264 4.506849 2.534791 2.774961 30 H 4.787698 4.031353 4.622729 2.752829 2.710005 31 H 5.226030 4.035192 4.652885 2.749957 2.686110 32 C 5.349071 4.987976 5.827555 3.896677 4.293593 33 H 5.481229 5.130955 6.027017 4.180789 4.716131 34 H 5.062822 5.127812 6.003484 4.182570 4.729655 35 C 6.797115 6.297584 7.052637 5.081169 5.193514 36 H 6.947789 6.458950 7.133528 5.198280 5.163997 37 H 7.258651 6.462037 7.154048 5.197558 5.152574 38 C 7.772310 7.534971 8.360196 6.409045 6.648450 39 H 7.588177 7.636913 8.491625 6.594497 6.943844 40 H 7.869946 7.635404 8.504931 6.590122 6.932066 41 C 9.188775 8.826701 9.590544 7.619192 7.682271 42 H 9.315085 8.962044 9.670973 7.719039 7.686561 43 H 9.557001 8.971037 9.693576 7.725726 7.686993 44 C 10.232688 10.058147 10.872752 8.913805 9.074609 45 O 10.812273 10.785825 11.599143 9.658491 9.830154 46 Cl 10.844734 10.620107 11.474179 9.544474 9.784274 26 27 28 29 30 26 C 0.000000 27 H 1.087654 0.000000 28 H 1.087695 1.736940 0.000000 29 C 1.526149 2.160077 2.160746 0.000000 30 H 2.143071 3.047744 2.507243 1.084851 0.000000 31 H 2.142254 2.503712 3.047545 1.084517 1.733349 32 C 2.537750 2.776727 2.775011 1.529492 2.156352 33 H 2.763894 2.557570 3.090488 2.154903 3.052267 34 H 2.764579 3.094759 2.556407 2.155142 2.509237 35 C 3.905653 4.203390 4.202869 2.546420 2.778125 36 H 4.188485 4.724801 4.393310 2.767939 2.556397 37 H 4.188487 4.391975 4.724390 2.768443 3.092058 38 C 5.085557 5.216422 5.215101 3.913457 4.204993 39 H 5.211729 5.403084 5.112097 4.204992 4.401355 40 H 5.207670 5.109612 5.395664 4.201990 4.730526 41 C 6.410086 6.604845 6.603117 5.084407 5.205618 42 H 6.604911 6.965314 6.741463 5.220753 5.114154 43 H 6.610969 6.746761 6.969375 5.227808 5.412394 44 C 7.610049 7.714000 7.699187 6.395103 6.569093 45 O 8.349592 8.527739 8.321652 7.161103 7.222554 46 Cl 8.197987 8.067769 8.382365 7.103595 7.512606 31 32 33 34 35 31 H 0.000000 32 C 2.156690 0.000000 33 H 2.509679 1.088752 0.000000 34 H 3.052574 1.088804 1.742229 0.000000 35 C 2.778452 1.529714 2.149626 2.149578 0.000000 36 H 3.091115 2.150711 3.045496 2.498180 1.087774 37 H 2.557370 2.150733 2.497624 3.045560 1.087957 38 C 4.205113 2.547810 2.766558 2.766899 1.529784 39 H 4.733567 2.780887 3.094909 2.555690 2.154623 40 H 4.400029 2.777268 2.552042 3.090205 2.153351 41 C 5.207135 3.910707 4.194563 4.193018 2.538068 42 H 5.405126 4.210124 4.731140 4.394276 2.784228 43 H 5.123054 4.214866 4.398147 4.733933 2.789767 44 C 6.585126 5.072454 5.199731 5.179710 3.881732 45 O 7.457260 5.838035 6.064479 5.772302 4.689256 46 Cl 7.158902 5.737055 5.521748 5.975835 4.743610 36 37 38 39 40 36 H 0.000000 37 H 1.742439 0.000000 38 C 2.152038 2.150804 0.000000 39 H 2.499989 3.048344 1.086661 0.000000 40 H 3.047720 2.499393 1.085116 1.745861 0.000000 41 C 2.754621 2.756362 1.536740 2.151840 2.157856 42 H 2.557772 3.100734 2.167404 2.499005 3.056518 43 H 3.106705 2.565687 2.166033 3.051731 2.501426 44 C 4.146915 4.171069 2.525233 2.729809 2.770790 45 O 4.767180 5.116307 3.356661 3.234926 3.735165 46 Cl 5.325098 4.808946 3.380779 3.771070 3.000799 41 42 43 44 45 41 C 0.000000 42 H 1.083244 0.000000 43 H 1.083363 1.762277 0.000000 44 C 1.508103 2.085493 2.124258 0.000000 45 O 2.397588 2.526486 3.133669 1.167773 0.000000 46 Cl 2.764148 3.663351 2.841380 1.790009 2.575165 46 46 Cl 0.000000 Stoichiometry C14H27ClN2O2 Framework group C1[X(C14H27ClN2O2)] Deg. of freedom 132 Full point group C1 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 7 0 9.411362 -2.789620 0.132431 2 1 0 9.420521 -2.946826 1.122354 3 1 0 10.366448 -2.788228 -0.169499 4 6 0 8.769324 -1.521339 -0.178512 5 1 0 8.879952 -1.348096 -1.244588 6 1 0 9.231721 -0.669719 0.326639 7 6 0 7.285726 -1.573226 0.171421 8 1 0 7.177667 -1.787548 1.234161 9 1 0 6.838115 -2.409064 -0.358254 10 6 0 6.544560 -0.277805 -0.161783 11 1 0 6.656787 -0.060489 -1.222448 12 1 0 7.004801 0.552810 0.370485 13 6 0 5.055594 -0.334855 0.184953 14 1 0 4.595254 -1.164837 -0.347390 15 1 0 4.941624 -0.550106 1.245672 16 6 0 4.314256 0.959007 -0.154045 17 1 0 4.413783 1.176868 -1.214159 18 1 0 4.772205 1.788746 0.381480 19 6 0 2.830826 0.895365 0.197777 20 1 0 2.368887 0.083776 -0.351933 21 1 0 2.717759 0.671038 1.256984 22 7 0 2.181170 2.145403 -0.145770 23 1 0 2.746761 2.966267 -0.169621 24 6 0 0.850810 2.417947 -0.158266 25 8 0 0.451096 3.542559 -0.297103 26 6 0 -0.093356 1.236258 -0.013690 27 1 0 0.106578 0.535932 -0.821503 28 1 0 0.144639 0.707452 0.906528 29 6 0 -1.561739 1.652055 -0.023430 30 1 0 -1.736632 2.360029 0.779742 31 1 0 -1.774040 2.184198 -0.944260 32 6 0 -2.504581 0.456257 0.119621 33 1 0 -2.323178 -0.251203 -0.687829 34 1 0 -2.285446 -0.074048 1.044959 35 6 0 -3.979168 0.863112 0.110227 36 1 0 -4.163467 1.568424 0.917581 37 1 0 -4.201547 1.390020 -0.815282 38 6 0 -4.923836 -0.331728 0.252350 39 1 0 -4.714850 -0.855720 1.181107 40 1 0 -4.748274 -1.034937 -0.555209 41 6 0 -6.397419 0.104222 0.244151 42 1 0 -6.594566 0.786685 1.061950 43 1 0 -6.638611 0.597757 -0.689617 44 6 0 -7.334051 -1.061437 0.439944 45 8 0 -7.903776 -1.344379 1.419256 46 17 0 -7.521814 -2.082830 -1.018012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5368531 0.0523347 0.0485824 Leave Link 202 at Mon Oct 20 18:12:49 2008, MaxMem= 50331648 cpu: 0.0 (Enter c:\G03W\l301.exe) Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 17.784896458678 -5.271616958735 0.250257963117 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 17.784896458678 -5.271616958735 0.250257963117 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 17.784896458678 -5.271616958735 0.250257963117 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 17.784896458678 -5.271616958735 0.250257963117 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 17.802205071857 -5.568694072416 2.120942402909 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 17.802205071857 -5.568694072416 2.120942402909 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 19.589747794937 -5.268988141034 -0.320306914847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 19.589747794937 -5.268988141034 -0.320306914847 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 16.571620475316 -2.874913613709 -0.337338343161 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 10 SP 3 bf 21 - 24 16.571620475316 -2.874913613709 -0.337338343161 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 11 SP 1 bf 25 - 28 16.571620475316 -2.874913613709 -0.337338343161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 16.571620475316 -2.874913613709 -0.337338343161 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 16.780678237024 -2.547531476353 -2.351930850143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 16.780678237024 -2.547531476353 -2.351930850143 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 17.445424661906 -1.265586264880 0.617257359790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 17.445424661906 -1.265586264880 0.617257359790 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 13.768027012353 -2.972967151831 0.323937913313 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 18 SP 3 bf 40 - 43 13.768027012353 -2.972967151831 0.323937913313 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 19 SP 1 bf 44 - 47 13.768027012353 -2.972967151831 0.323937913313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 13.768027012353 -2.972967151831 0.323937913313 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 13.563824626990 -3.377976611386 2.332226207602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 13.563824626990 -3.377976611386 2.332226207602 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 12.922165184074 -4.552471482016 -0.677002298980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 12.922165184074 -4.552471482016 -0.677002298980 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 12.367425758585 -0.524974694694 -0.305725569970 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 26 SP 3 bf 59 - 62 12.367425758585 -0.524974694694 -0.305725569970 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 27 SP 1 bf 63 - 66 12.367425758585 -0.524974694694 -0.305725569970 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 12.367425758585 -0.524974694694 -0.305725569970 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 12.579504669021 -0.114307255550 -2.310091582835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 12.579504669021 -0.114307255550 -2.310091582835 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 13.237154956897 1.044658679754 0.700115196901 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 13.237154956897 1.044658679754 0.700115196901 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 33 S 6 bf 77 - 77 9.553687269522 -0.632785092019 0.349510210862 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 34 SP 3 bf 78 - 81 9.553687269522 -0.632785092019 0.349510210862 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 35 SP 1 bf 82 - 85 9.553687269522 -0.632785092019 0.349510210862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 36 D 1 bf 86 - 91 9.553687269522 -0.632785092019 0.349510210862 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 8.683771329678 -2.201223847271 -0.656471195680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 8.683771329678 -2.201223847271 -0.656471195680 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 9.338315206144 -1.039549052257 2.353979072702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 9.338315206144 -1.039549052257 2.353979072702 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 41 S 6 bf 96 - 96 8.152762341837 1.812261033073 -0.291103650988 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 42 SP 3 bf 97 - 100 8.152762341837 1.812261033073 -0.291103650988 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 43 SP 1 bf 101 - 104 8.152762341837 1.812261033073 -0.291103650988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 44 D 1 bf 105 - 110 8.152762341837 1.812261033073 -0.291103650988 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 8.340841343640 2.223958682665 -2.294427445753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 8.340841343640 2.223958682665 -2.294427445753 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 9.018160276117 3.380240445960 0.720893308428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 9.018160276117 3.380240445960 0.720893308428 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 49 S 6 bf 115 - 115 5.349484955201 1.691995356682 0.373743516745 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 50 SP 3 bf 116 - 119 5.349484955201 1.691995356682 0.373743516745 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 51 SP 1 bf 120 - 123 5.349484955201 1.691995356682 0.373743516745 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 52 D 1 bf 124 - 129 5.349484955201 1.691995356682 0.373743516745 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 53 S 3 bf 130 - 130 4.476547115633 0.158313022731 -0.665056067760 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 54 S 1 bf 131 - 131 4.476547115633 0.158313022731 -0.665056067760 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 55 S 3 bf 132 - 132 5.135820267229 1.268078396227 2.375355088304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 56 S 1 bf 133 - 133 5.135820267229 1.268078396227 2.375355088304 0.1612777588D+00 0.1000000000D+01 Atom N22 Shell 57 S 6 bf 134 - 134 4.121813428444 4.054224962198 -0.275464756864 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 58 SP 3 bf 135 - 138 4.121813428444 4.054224962198 -0.275464756864 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 59 SP 1 bf 139 - 142 4.121813428444 4.054224962198 -0.275464756864 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N22 Shell 60 D 1 bf 143 - 148 4.121813428444 4.054224962198 -0.275464756864 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 61 S 3 bf 149 - 149 5.190625339463 5.605431601595 -0.320536949098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 62 S 1 bf 150 - 150 5.190625339463 5.605431601595 -0.320536949098 0.1612777588D+00 0.1000000000D+01 Atom C24 Shell 63 S 6 bf 151 - 151 1.607797620883 4.569258048976 -0.299078505850 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 C24 Shell 64 SP 3 bf 152 - 155 1.607797620883 4.569258048976 -0.299078505850 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 C24 Shell 65 SP 1 bf 156 - 159 1.607797620883 4.569258048976 -0.299078505850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C24 Shell 66 D 1 bf 160 - 165 1.607797620883 4.569258048976 -0.299078505850 0.8000000000D+00 0.1000000000D+01 Atom O25 Shell 67 S 6 bf 166 - 166 0.852448057589 6.694466234796 -0.561442565259 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 O25 Shell 68 SP 3 bf 167 - 170 0.852448057589 6.694466234796 -0.561442565259 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 O25 Shell 69 SP 1 bf 171 - 174 0.852448057589 6.694466234796 -0.561442565259 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O25 Shell 70 D 1 bf 175 - 180 0.852448057589 6.694466234796 -0.561442565259 0.8000000000D+00 0.1000000000D+01 Atom C26 Shell 71 S 6 bf 181 - 181 -0.176417464083 2.336188383874 -0.025871018543 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 C26 Shell 72 SP 3 bf 182 - 185 -0.176417464083 2.336188383874 -0.025871018543 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 C26 Shell 73 SP 1 bf 186 - 189 -0.176417464083 2.336188383874 -0.025871018543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C26 Shell 74 D 1 bf 190 - 195 -0.176417464083 2.336188383874 -0.025871018543 0.8000000000D+00 0.1000000000D+01 Atom H27 Shell 75 S 3 bf 196 - 196 0.201403243368 1.012765046794 -1.552416241447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H27 Shell 76 S 1 bf 197 - 197 0.201403243368 1.012765046794 -1.552416241447 0.1612777588D+00 0.1000000000D+01 Atom H28 Shell 77 S 3 bf 198 - 198 0.273328422605 1.336889748585 1.713090344485 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H28 Shell 78 S 1 bf 199 - 199 0.273328422605 1.336889748585 1.713090344485 0.1612777588D+00 0.1000000000D+01 Atom C29 Shell 79 S 6 bf 200 - 200 -2.951258767643 3.121931276217 -0.044276906743 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 C29 Shell 80 SP 3 bf 201 - 204 -2.951258767643 3.121931276217 -0.044276906743 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 C29 Shell 81 SP 1 bf 205 - 208 -2.951258767643 3.121931276217 -0.044276906743 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C29 Shell 82 D 1 bf 209 - 214 -2.951258767643 3.121931276217 -0.044276906743 0.8000000000D+00 0.1000000000D+01 Atom H30 Shell 83 S 3 bf 215 - 215 -3.281759364868 4.459808845390 1.473498846195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H30 Shell 84 S 1 bf 216 - 216 -3.281759364868 4.459808845390 1.473498846195 0.1612777588D+00 0.1000000000D+01 Atom H31 Shell 85 S 3 bf 217 - 217 -3.352450259483 4.127536582573 -1.784393338800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H31 Shell 86 S 1 bf 218 - 218 -3.352450259483 4.127536582573 -1.784393338800 0.1612777588D+00 0.1000000000D+01 Atom C32 Shell 87 S 6 bf 219 - 219 -4.732971432258 0.862201418176 0.226050257103 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 C32 Shell 88 SP 3 bf 220 - 223 -4.732971432258 0.862201418176 0.226050257103 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 C32 Shell 89 SP 1 bf 224 - 227 -4.732971432258 0.862201418176 0.226050257103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C32 Shell 90 D 1 bf 228 - 233 -4.732971432258 0.862201418176 0.226050257103 0.8000000000D+00 0.1000000000D+01 Atom H33 Shell 91 S 3 bf 234 - 234 -4.390170456296 -0.474704782452 -1.299807733152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H33 Shell 92 S 1 bf 235 - 235 -4.390170456296 -0.474704782452 -1.299807733152 0.1612777588D+00 0.1000000000D+01 Atom H34 Shell 93 S 3 bf 236 - 236 -4.318866887193 -0.139930715667 1.974686223014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H34 Shell 94 S 1 bf 237 - 237 -4.318866887193 -0.139930715667 1.974686223014 0.1612777588D+00 0.1000000000D+01 Atom C35 Shell 95 S 6 bf 238 - 238 -7.519536878968 1.631045060170 0.208298102857 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 C35 Shell 96 SP 3 bf 239 - 242 -7.519536878968 1.631045060170 0.208298102857 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 C35 Shell 97 SP 1 bf 243 - 246 -7.519536878968 1.631045060170 0.208298102857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C35 Shell 98 D 1 bf 247 - 252 -7.519536878968 1.631045060170 0.208298102857 0.8000000000D+00 0.1000000000D+01 Atom H36 Shell 99 S 3 bf 253 - 253 -7.867813059016 2.963891067049 1.733976990150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H36 Shell 100 S 1 bf 254 - 254 -7.867813059016 2.963891067049 1.733976990150 0.1612777588D+00 0.1000000000D+01 Atom H37 Shell 101 S 3 bf 255 - 255 -7.939773036679 2.626757234404 -1.540659638711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H37 Shell 102 S 1 bf 256 - 256 -7.939773036679 2.626757234404 -1.540659638711 0.1612777588D+00 0.1000000000D+01 Atom C38 Shell 103 S 6 bf 257 - 257 -9.304700954794 -0.626875919359 0.476873297590 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 C38 Shell 104 SP 3 bf 258 - 261 -9.304700954794 -0.626875919359 0.476873297590 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 C38 Shell 105 SP 1 bf 262 - 265 -9.304700954794 -0.626875919359 0.476873297590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C38 Shell 106 D 1 bf 266 - 271 -9.304700954794 -0.626875919359 0.476873297590 0.8000000000D+00 0.1000000000D+01 Atom H39 Shell 107 S 3 bf 272 - 272 -8.909775870963 -1.617077126935 2.231969415910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H39 Shell 108 S 1 bf 273 - 273 -8.909775870963 -1.617077126935 2.231969415910 0.1612777588D+00 0.1000000000D+01 Atom H40 Shell 109 S 3 bf 274 - 274 -8.972937259671 -1.955747740960 -1.049193581767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H40 Shell 110 S 1 bf 275 - 275 -8.972937259671 -1.955747740960 -1.049193581767 0.1612777588D+00 0.1000000000D+01 Atom C41 Shell 111 S 6 bf 276 - 276 -12.089370522941 0.196950905540 0.461379077255 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 C41 Shell 112 SP 3 bf 277 - 280 -12.089370522941 0.196950905540 0.461379077255 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 C41 Shell 113 SP 1 bf 281 - 284 -12.089370522941 0.196950905540 0.461379077255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C41 Shell 114 D 1 bf 285 - 290 -12.089370522941 0.196950905540 0.461379077255 0.8000000000D+00 0.1000000000D+01 Atom H42 Shell 115 S 3 bf 291 - 291 -12.461923629086 1.486618829457 2.006794505078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H42 Shell 116 S 1 bf 292 - 292 -12.461923629086 1.486618829457 2.006794505078 0.1612777588D+00 0.1000000000D+01 Atom H43 Shell 117 S 3 bf 293 - 293 -12.545155825971 1.129597777813 -1.303187975324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H43 Shell 118 S 1 bf 294 - 294 -12.545155825971 1.129597777813 -1.303187975324 0.1612777588D+00 0.1000000000D+01 Atom C44 Shell 119 S 6 bf 295 - 295 -13.859348044565 -2.005824543621 0.831373600758 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 C44 Shell 120 SP 3 bf 296 - 299 -13.859348044565 -2.005824543621 0.831373600758 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 C44 Shell 121 SP 1 bf 300 - 303 -13.859348044565 -2.005824543621 0.831373600758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C44 Shell 122 D 1 bf 304 - 309 -13.859348044565 -2.005824543621 0.831373600758 0.8000000000D+00 0.1000000000D+01 Atom O45 Shell 123 S 6 bf 310 - 310 -14.935971742128 -2.540508899515 2.682004512946 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 O45 Shell 124 SP 3 bf 311 - 314 -14.935971742128 -2.540508899515 2.682004512946 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 O45 Shell 125 SP 1 bf 315 - 318 -14.935971742128 -2.540508899515 2.682004512946 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O45 Shell 126 D 1 bf 319 - 324 -14.935971742128 -2.540508899515 2.682004512946 0.8000000000D+00 0.1000000000D+01 Atom Cl46 Shell 127 S 6 bf 325 - 325 -14.214169414209 -3.935977347244 -1.923763709400 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 Cl46 Shell 128 SP 6 bf 326 - 329 -14.214169414209 -3.935977347244 -1.923763709400 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 Cl46 Shell 129 SP 3 bf 330 - 333 -14.214169414209 -3.935977347244 -1.923763709400 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 Cl46 Shell 130 SP 1 bf 334 - 337 -14.214169414209 -3.935977347244 -1.923763709400 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl46 Shell 131 D 1 bf 338 - 343 -14.214169414209 -3.935977347244 -1.923763709400 0.7500000000D+00 0.1000000000D+01 There are 343 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 343 basis functions, 664 primitive gaussians, 343 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1391.0583141548 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= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Oct 20 18:12:50 2008, MaxMem= 50331648 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= 343 RedAO= T NBF= 343 NBsUse= 343 1.00D-06 NBFU= 343 Leave Link 302 at Mon Oct 20 18:12:52 2008, MaxMem= 50331648 cpu: 1.0 (Enter c:\G03W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Oct 20 18:12:53 2008, MaxMem= 50331648 cpu: 0.0 (Enter c:\G03W\l401.exe) Initial guess read from the checkpoint file: C:\A1websites\Lab08\nylonhfvib.chk Guess basis will be translated and rotated to current coordinates. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Leave Link 401 at Mon Oct 20 18:12:55 2008, MaxMem= 50331648 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. Integral symmetry usage will be decided dynamically. IEnd= 403257 IEndB= 403257 NGot= 50331648 MDV= 50063024 LenX= 50063024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -1264.00871601109 DIIS: error= 2.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1264.00871601109 IErMin= 1 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=1.21D-04 OVMax= 1.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 E= -1264.00871639815 Delta-E= -0.000000387056 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1264.00871639815 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.733D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=9.47D-07 MaxDP=7.29D-05 DE=-3.87D-07 OVMax= 9.11D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 1.11D+00 E= -1264.00871652190 Delta-E= -0.000000123755 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1264.00871652190 IErMin= 3 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D+00-0.676D-01 0.149D+01 Coeff: -0.424D+00-0.676D-01 0.149D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=6.11D-05 DE=-1.24D-07 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.44D-07 CP: 1.00D+00 1.49D+00 1.76D+00 E= -1264.00871660356 Delta-E= -0.000000081660 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1264.00871660356 IErMin= 4 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-01-0.637D-01 0.200D+00 0.954D+00 Coeff: -0.899D-01-0.637D-01 0.200D+00 0.954D+00 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=1.24D-05 DE=-8.17D-08 OVMax= 2.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.54D+00 1.92D+00 1.20D+00 E= -1264.00871660730 Delta-E= -0.000000003733 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1264.00871660730 IErMin= 5 ErrMin= 6.24D-07 ErrMax= 6.24D-07 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01-0.202D-02-0.123D+00 0.165D+00 0.935D+00 Coeff: 0.259D-01-0.202D-02-0.123D+00 0.165D+00 0.935D+00 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=2.69D-06 DE=-3.73D-09 OVMax= 5.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.55D+00 1.96D+00 1.27D+00 1.05D+00 E= -1264.00871660761 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1264.00871660761 IErMin= 6 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-02 0.645D-02-0.963D-02-0.777D-01-0.460D-01 0.112D+01 Coeff: 0.550D-02 0.645D-02-0.963D-02-0.777D-01-0.460D-01 0.112D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=8.22D-07 DE=-3.14D-10 OVMax= 1.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.55D+00 1.96D+00 1.28D+00 1.13D+00 CP: 1.33D+00 E= -1264.00871660773 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1264.00871660773 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 7.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.169D-02 0.850D-02-0.309D-01-0.102D+00 0.220D+00 Coeff-Com: 0.904D+00 Coeff: -0.145D-02 0.169D-02 0.850D-02-0.309D-01-0.102D+00 0.220D+00 Coeff: 0.904D+00 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=4.41D-07 DE=-1.18D-10 OVMax= 8.39D-07 SCF Done: E(RHF) = -1264.00871661 A.U. after 7 cycles Convg = 0.6779D-08 -V/T = 2.0008 S**2 = 0.0000 KE= 1.263005648474D+03 PE=-5.755487814063D+03 EE= 1.837415134827D+03 Leave Link 502 at Mon Oct 20 18:14:39 2008, MaxMem= 50331648 cpu: 103.0 (Enter c:\G03W\l801.exe) Range of M.O.s used for correlation: 1 343 NBasis= 343 NAE= 79 NBE= 79 NFC= 0 NFV= 0 NROrb= 343 NOA= 79 NOB= 79 NVA= 264 NVB= 264 Leave Link 801 at Mon Oct 20 18:14:39 2008, MaxMem= 50331648 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= 50331370 using IRadAn= 2. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. 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. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Oct 20 18:20:06 2008, MaxMem= 50331648 cpu: 326.0 (Enter c:\G03W\l1101.exe) Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Leave Link 1101 at Mon Oct 20 18:20:13 2008, MaxMem= 50331648 cpu: 6.0 (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 Mon Oct 20 18:20:13 2008, MaxMem= 50331648 cpu: 0.0 (Enter c:\G03W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 46. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 50331370. G2DrvN: will do 47 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 Mon Oct 20 18:22:51 2008, MaxMem= 50331648 cpu: 157.0 (Enter c:\G03W\l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT 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= 50331347 using IRadAn= 2. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 141 IRICut= 141 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 47.92% of shell-pairs survive. There are 141 degrees of freedom in the 1st order CPHF. 138 vectors were produced by pass 0. AX will form 138 AO Fock derivatives at one time. 138 vectors were produced by pass 1. 138 vectors were produced by pass 2. 138 vectors were produced by pass 3. 138 vectors were produced by pass 4. 138 vectors were produced by pass 5. 133 vectors were produced by pass 6. 13 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 978 with in-core refinement. Isotropic polarizability for W= 0.000000 166.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Oct 20 19:14:11 2008, MaxMem= 50331648 cpu: 3079.0 (Enter c:\G03W\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -104.82462 -20.60004 -20.51739 -15.57784 -15.53949 Alpha occ. eigenvalues -- -11.40400 -11.34275 -11.27387 -11.26129 -11.24809 Alpha occ. eigenvalues -- -11.24552 -11.23686 -11.23684 -11.23294 -11.23167 Alpha occ. eigenvalues -- -11.22781 -11.22683 -11.22208 -11.21995 -10.56013 Alpha occ. eigenvalues -- -8.02925 -8.02613 -8.02590 -1.45860 -1.38597 Alpha occ. eigenvalues -- -1.23230 -1.18425 -1.13764 -1.10664 -1.09669 Alpha occ. eigenvalues -- -1.07239 -1.03739 -1.01259 -0.95887 -0.93242 Alpha occ. eigenvalues -- -0.87606 -0.85141 -0.81996 -0.80982 -0.80424 Alpha occ. eigenvalues -- -0.76512 -0.76235 -0.69167 -0.68400 -0.67956 Alpha occ. eigenvalues -- -0.67143 -0.67102 -0.66538 -0.65668 -0.64602 Alpha occ. eigenvalues -- -0.63567 -0.61916 -0.61374 -0.59658 -0.58876 Alpha occ. eigenvalues -- -0.58016 -0.56782 -0.55905 -0.55602 -0.54787 Alpha occ. eigenvalues -- -0.54359 -0.52919 -0.51404 -0.51314 -0.50475 Alpha occ. eigenvalues -- -0.49264 -0.49101 -0.48120 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0.77989 0.79043 0.80459 Alpha virt. eigenvalues -- 0.81409 0.82507 0.82993 0.87029 0.87516 Alpha virt. eigenvalues -- 0.88710 0.88888 0.89975 0.93068 0.94783 Alpha virt. eigenvalues -- 0.95190 0.95996 0.96385 0.97148 0.97190 Alpha virt. eigenvalues -- 0.99258 0.99599 0.99980 1.00206 1.01393 Alpha virt. eigenvalues -- 1.01630 1.03455 1.04580 1.05201 1.08190 Alpha virt. eigenvalues -- 1.08403 1.09086 1.09556 1.10028 1.10208 Alpha virt. eigenvalues -- 1.10747 1.10829 1.11262 1.12117 1.13491 Alpha virt. eigenvalues -- 1.14353 1.14767 1.15966 1.16349 1.16767 Alpha virt. eigenvalues -- 1.16816 1.17920 1.18515 1.18842 1.19196 Alpha virt. eigenvalues -- 1.19956 1.20119 1.20225 1.20277 1.20675 Alpha virt. eigenvalues -- 1.21653 1.21834 1.22259 1.22539 1.22944 Alpha virt. eigenvalues -- 1.23305 1.23678 1.24524 1.24619 1.25980 Alpha virt. eigenvalues -- 1.26305 1.26894 1.28543 1.29194 1.31111 Alpha virt. eigenvalues -- 1.31776 1.35583 1.35901 1.37800 1.38227 Alpha virt. eigenvalues -- 1.42377 1.43697 1.47739 1.49282 1.53597 Alpha virt. eigenvalues -- 1.54048 1.56698 1.59712 1.62439 1.64291 Alpha virt. eigenvalues -- 1.65912 1.66212 1.67037 1.69933 1.70961 Alpha virt. eigenvalues -- 1.72782 1.74787 1.75893 1.77634 1.78550 Alpha virt. eigenvalues -- 1.80923 1.83941 1.84657 1.88042 1.89919 Alpha virt. eigenvalues -- 1.93698 1.96045 1.96542 1.96995 2.01172 Alpha virt. eigenvalues -- 2.03169 2.04166 2.06396 2.08039 2.09226 Alpha virt. eigenvalues -- 2.10226 2.12084 2.13223 2.14015 2.16221 Alpha virt. eigenvalues -- 2.16741 2.18554 2.20243 2.21141 2.22417 Alpha virt. eigenvalues -- 2.23846 2.24539 2.24758 2.26115 2.26621 Alpha virt. eigenvalues -- 2.26881 2.27720 2.29140 2.31262 2.31826 Alpha virt. eigenvalues -- 2.32568 2.33062 2.34056 2.34743 2.35632 Alpha virt. eigenvalues -- 2.36290 2.39316 2.39378 2.41712 2.43079 Alpha virt. eigenvalues -- 2.44517 2.45092 2.50198 2.51688 2.53766 Alpha virt. eigenvalues -- 2.56755 2.57214 2.57963 2.60391 2.61556 Alpha virt. eigenvalues -- 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