Entering Link 1 = C:\G09W\l1.exe PID= 2320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Module3\cisbutadiene_ethene_MO.chk -------------------------------------------------------- # ram1 scrf=check guess=input geom=connectivity pop=full -------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,116=1/1,2,3; 4/5=15,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38371 -1.41392 0.51032 H 0.08784 -1.0482 1.5056 H 0.27348 -2.49788 0.36749 C 1.25732 -0.6978 -0.28559 H 1.84969 -1.22144 -1.05293 C 1.25643 0.69944 -0.28525 H 1.84817 1.22415 -1.05237 C 0.38173 1.41413 0.51096 H 0.08593 1.04729 1.50587 H 0.27021 2.4981 0.36894 C -1.45737 0.69074 -0.25274 H -1.9992 1.24121 0.53085 H -1.30404 1.23957 -1.1931 C -1.45689 -0.69232 -0.25152 H -1.30394 -1.24276 -1.19098 H -1.99765 -1.24166 0.53355 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383709 -1.413918 0.510324 2 1 0 0.087838 -1.048205 1.505605 3 1 0 0.273483 -2.497884 0.367490 4 6 0 1.257318 -0.697799 -0.285587 5 1 0 1.849693 -1.221439 -1.052928 6 6 0 1.256425 0.699437 -0.285255 7 1 0 1.848166 1.224146 -1.052374 8 6 0 0.381727 1.414129 0.510962 9 1 0 0.085933 1.047286 1.505871 10 1 0 0.270209 2.498100 0.368941 11 6 0 -1.457372 0.690744 -0.252741 12 1 0 -1.999197 1.241210 0.530854 13 1 0 -1.304043 1.239568 -1.193100 14 6 0 -1.456889 -0.692319 -0.251525 15 1 0 -1.303939 -1.242762 -1.190981 16 1 0 -1.997648 -1.241663 0.533553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100850 0.000000 3 H 1.098879 1.852388 0.000000 4 C 1.381844 2.167680 2.152846 0.000000 5 H 2.151723 3.111307 2.476153 1.101780 0.000000 6 C 2.420919 2.761707 3.408095 1.397237 2.151988 7 H 3.397946 3.847803 4.283590 2.151961 2.445586 8 C 2.828048 2.671848 3.916140 2.421031 3.398073 9 H 2.671574 2.095492 3.728179 2.761664 3.847780 10 H 3.916217 3.728477 4.995985 3.408308 4.283859 11 C 2.898525 2.916058 3.680747 3.049372 3.903002 12 H 3.567684 3.247656 4.378651 3.877012 4.836007 13 H 3.576471 3.801873 4.346559 3.337295 4.002781 14 C 2.118708 2.366504 2.576322 2.714427 3.443211 15 H 2.402475 3.040800 2.548023 2.770696 3.156724 16 H 2.387692 2.309017 2.600712 3.400233 4.161654 6 7 8 9 10 6 C 0.000000 7 H 1.101793 0.000000 8 C 1.381971 2.151873 0.000000 9 H 2.167760 3.111488 1.100868 0.000000 10 H 2.153087 2.476498 1.098908 1.852411 0.000000 11 C 2.714006 3.442457 2.118682 2.366776 2.576346 12 H 3.399798 4.160421 2.387278 2.309985 2.599267 13 H 2.769823 3.155386 2.403356 3.041948 2.549930 14 C 3.049623 3.903535 2.898106 2.914612 3.680573 15 H 3.338853 4.005073 3.577310 3.801193 4.348028 16 H 3.876508 4.835873 3.565833 3.244380 4.376768 11 12 13 14 15 11 C 0.000000 12 H 1.100277 0.000000 13 H 1.099542 1.858833 0.000000 14 C 1.383064 2.155168 2.154556 0.000000 15 H 2.154596 3.101326 2.482331 1.099527 0.000000 16 H 2.155077 2.482875 3.101440 1.100249 1.858831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383709 -1.413918 0.510324 2 1 0 0.087838 -1.048205 1.505605 3 1 0 0.273483 -2.497884 0.367490 4 6 0 1.257318 -0.697799 -0.285587 5 1 0 1.849693 -1.221439 -1.052928 6 6 0 1.256425 0.699437 -0.285255 7 1 0 1.848166 1.224146 -1.052374 8 6 0 0.381727 1.414129 0.510962 9 1 0 0.085933 1.047286 1.505871 10 1 0 0.270209 2.498100 0.368941 11 6 0 -1.457372 0.690744 -0.252741 12 1 0 -1.999197 1.241210 0.530854 13 1 0 -1.304043 1.239568 -1.193100 14 6 0 -1.456889 -0.692319 -0.251525 15 1 0 -1.303939 -1.242762 -1.190981 16 1 0 -1.997648 -1.241663 0.533553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802150 3.8546041 2.4518671 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1914380032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from file: "H:\Module3\cisbutadiene_ethene_unfreeze_coord_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658203806 A.U. after 2 cycles Convg = 0.2904D-08 -V/T = 1.0052 ********************************************************************** 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) Virtual (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 -- -1.36471 -1.17099 -1.10546 -0.89137 -0.80945 Alpha occ. eigenvalues -- -0.68391 -0.61834 -0.58416 -0.53125 -0.51034 Alpha occ. eigenvalues -- -0.49725 -0.46897 -0.45582 -0.43854 -0.42477 Alpha occ. eigenvalues -- -0.32505 -0.32388 Alpha virt. eigenvalues -- 0.02316 0.03373 0.10694 0.15323 0.15515 Alpha virt. eigenvalues -- 0.16108 0.16362 0.16846 0.16982 0.18781 Alpha virt. eigenvalues -- 0.18945 0.19149 0.20522 0.20546 0.20728 Alpha virt. eigenvalues -- 0.21909 0.22259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36471 -1.17099 -1.10546 -0.89137 -0.80945 1 1 C 1S 0.35502 -0.07798 -0.49873 0.41030 -0.02447 2 1PX 0.04367 -0.10247 -0.05774 -0.04639 -0.15627 3 1PY 0.08994 -0.02731 -0.00593 -0.07469 -0.02204 4 1PZ -0.06072 0.02348 0.05997 0.09351 0.03714 5 2 H 1S 0.13148 -0.00492 -0.15790 0.22093 0.03235 6 3 H 1S 0.10334 -0.01348 -0.19640 0.20632 0.01486 7 4 C 1S 0.45901 -0.28314 -0.30650 -0.28514 -0.17859 8 1PX -0.07618 -0.01301 0.08150 -0.13978 -0.01447 9 1PY 0.06889 -0.05873 0.18692 -0.21660 0.10376 10 1PZ 0.05326 -0.01542 -0.06707 0.15813 -0.01342 11 5 H 1S 0.13021 -0.09549 -0.11817 -0.16005 -0.10153 12 6 C 1S 0.45895 -0.28293 0.30680 -0.28507 0.17880 13 1PX -0.07608 -0.01314 -0.08174 -0.14007 0.01449 14 1PY -0.06905 0.05885 0.18669 0.21639 0.10354 15 1PZ 0.05320 -0.01535 0.06713 0.15825 0.01340 16 7 H 1S 0.13019 -0.09541 0.11827 -0.16002 0.10163 17 8 C 1S 0.35494 -0.07764 0.49880 0.41043 0.02422 18 1PX 0.04377 -0.10246 0.05783 -0.04643 0.15627 19 1PY -0.08985 0.02715 -0.00588 0.07457 -0.02194 20 1PZ -0.06075 0.02342 -0.06000 0.09354 -0.03704 21 9 H 1S 0.13146 -0.00481 0.15789 0.22096 -0.03235 22 10 H 1S 0.10330 -0.01335 0.19639 0.20638 -0.01503 23 11 C 1S 0.26374 0.54669 0.11345 -0.10675 -0.45328 24 1PX 0.04401 -0.03314 0.03647 0.05983 0.02963 25 1PY -0.05559 -0.14898 0.06628 0.07613 -0.25379 26 1PZ 0.01079 -0.00375 0.01192 0.05242 0.00277 27 12 H 1S 0.08762 0.18735 0.06113 -0.01110 -0.27829 28 13 H 1S 0.09466 0.17781 0.06465 -0.04181 -0.26507 29 14 C 1S 0.26375 0.54665 -0.11375 -0.10647 0.45330 30 1PX 0.04397 -0.03326 -0.03650 0.05992 -0.02946 31 1PY 0.05564 0.14897 0.06616 -0.07617 -0.25380 32 1PZ 0.01066 -0.00401 -0.01190 0.05246 -0.00232 33 15 H 1S 0.09466 0.17781 -0.06481 -0.04159 0.26510 34 16 H 1S 0.08764 0.18733 -0.06119 -0.01097 0.27828 6 7 8 9 10 O O O O O Eigenvalues -- -0.68391 -0.61834 -0.58416 -0.53125 -0.51034 1 1 C 1S -0.25527 0.04415 -0.00189 0.00673 0.02787 2 1PX 0.14244 0.01770 -0.09390 -0.23182 -0.00194 3 1PY 0.11898 -0.32572 -0.10612 -0.06202 -0.04919 4 1PZ -0.23308 -0.15529 0.18216 0.27497 0.15251 5 2 H 1S -0.23645 -0.16209 0.13240 0.23305 0.11789 6 3 H 1S -0.18520 0.25472 0.06523 0.04889 0.02991 7 4 C 1S 0.31541 0.00673 0.01754 -0.02393 -0.01800 8 1PX 0.05965 0.13825 0.22186 0.16025 0.15257 9 1PY -0.16444 -0.29718 0.06251 0.30108 -0.04641 10 1PZ -0.10178 -0.24419 -0.12909 -0.14724 -0.06495 11 5 H 1S 0.25884 0.26269 0.13540 0.02397 0.10890 12 6 C 1S -0.31535 0.00669 0.01766 -0.02404 -0.01783 13 1PX -0.05934 0.13785 0.22199 0.16056 0.15243 14 1PY -0.16470 0.29744 -0.06211 -0.30087 0.04665 15 1PZ 0.10168 -0.24395 -0.12931 -0.14725 -0.06475 16 7 H 1S -0.25881 0.26261 0.13560 0.02380 0.10888 17 8 C 1S 0.25520 0.04429 -0.00212 0.00683 0.02785 18 1PX -0.14266 0.01739 -0.09424 -0.23186 -0.00199 19 1PY 0.11861 0.32579 0.10597 0.06157 0.04836 20 1PZ 0.23321 -0.15496 0.18183 0.27508 0.15279 21 9 H 1S 0.23649 -0.16199 0.13207 0.23315 0.11824 22 10 H 1S 0.18514 0.25472 0.06525 0.04893 0.02929 23 11 C 1S -0.14534 0.00984 -0.00278 -0.01562 0.01350 24 1PX 0.03276 -0.01319 -0.18763 0.11608 0.11563 25 1PY -0.07714 0.09214 0.04979 0.19597 -0.54236 26 1PZ 0.04438 -0.12937 0.39752 -0.23837 -0.04212 27 12 H 1S -0.07166 -0.02018 0.28831 -0.09083 -0.27877 28 13 H 1S -0.11504 0.12000 -0.24018 0.23167 -0.17236 29 14 C 1S 0.14534 0.00997 -0.00289 -0.01570 0.01342 30 1PX -0.03291 -0.01318 -0.18740 0.11621 0.11522 31 1PY -0.07700 -0.09244 -0.04915 -0.19629 0.54239 32 1PZ -0.04386 -0.12939 0.39773 -0.23809 -0.04305 33 15 H 1S 0.11473 0.12024 -0.24025 0.23163 -0.17250 34 16 H 1S 0.07180 -0.02026 0.28829 -0.09095 -0.27872 11 12 13 14 15 O O O O O Eigenvalues -- -0.49725 -0.46897 -0.45582 -0.43854 -0.42477 1 1 C 1S 0.03826 -0.01109 -0.04815 -0.00875 -0.01054 2 1PX 0.08352 0.30701 -0.10680 -0.07170 -0.09078 3 1PY 0.45959 0.03311 -0.00047 0.31698 0.04456 4 1PZ 0.11698 0.21612 0.29726 0.04703 0.22346 5 2 H 1S 0.19292 0.09786 0.22980 0.18210 0.19819 6 3 H 1S -0.37413 -0.08600 -0.05686 -0.30226 -0.06840 7 4 C 1S 0.05079 0.02372 0.06490 -0.03595 0.01775 8 1PX -0.13968 0.28629 0.24327 -0.03462 0.13697 9 1PY 0.01446 -0.16902 -0.01757 -0.35506 0.00914 10 1PZ 0.20123 0.28876 -0.19292 -0.19370 -0.12329 11 5 H 1S -0.14941 0.04556 0.28648 0.24129 0.16515 12 6 C 1S -0.05081 0.02378 -0.06499 -0.03575 -0.01789 13 1PX 0.14006 0.28597 -0.24311 -0.03382 -0.13741 14 1PY 0.01488 0.16926 -0.01677 0.35509 0.01022 15 1PZ -0.20108 0.28899 0.19254 -0.19469 0.12224 16 7 H 1S 0.14955 0.04547 -0.28574 0.24280 -0.16417 17 8 C 1S -0.03822 -0.01103 0.04811 -0.00891 0.01054 18 1PX -0.08382 0.30708 0.10700 -0.07212 0.09015 19 1PY 0.45971 -0.03311 -0.00094 -0.31722 0.04335 20 1PZ -0.11643 0.21627 -0.29699 0.04855 -0.22335 21 9 H 1S -0.19280 0.09798 -0.22928 0.18360 -0.19743 22 10 H 1S 0.37420 -0.08617 0.05602 -0.30262 0.06706 23 11 C 1S -0.02204 0.00922 0.00003 -0.00242 -0.00012 24 1PX 0.00026 -0.30272 0.11023 0.16000 -0.14243 25 1PY -0.00086 0.04153 0.00117 0.11495 0.00063 26 1PZ -0.04253 -0.19307 -0.24186 0.04188 0.35225 27 12 H 1S -0.03495 0.02952 -0.21583 0.00996 0.30920 28 13 H 1S 0.02825 0.11215 0.20568 0.03926 -0.30776 29 14 C 1S 0.02210 0.00919 0.00002 -0.00242 0.00010 30 1PX -0.00009 -0.30258 -0.10946 0.15982 0.14294 31 1PY -0.00007 -0.04206 0.00118 -0.11478 0.00003 32 1PZ 0.04209 -0.19320 0.24198 0.04278 -0.35211 33 15 H 1S -0.02826 0.11247 -0.20548 0.03854 0.30765 34 16 H 1S 0.03443 0.02912 0.21581 0.01065 -0.30936 16 17 18 19 20 O O V V V Eigenvalues -- -0.32505 -0.32388 0.02316 0.03373 0.10694 1 1 C 1S -0.03699 -0.05460 -0.08951 0.00665 -0.04407 2 1PX 0.01239 0.46659 0.48258 0.02846 0.35781 3 1PY -0.02679 -0.16119 -0.15335 0.00202 -0.12614 4 1PZ -0.04477 0.25226 0.27203 -0.01011 0.15449 5 2 H 1S -0.11402 0.00138 0.02875 0.10654 0.04005 6 3 H 1S 0.00976 0.05631 0.01652 0.00337 -0.04570 7 4 C 1S 0.00637 0.00374 0.00940 -0.01833 -0.06562 8 1PX 0.34943 0.19029 -0.21193 -0.35694 -0.29073 9 1PY -0.02625 -0.04116 0.03354 0.00780 -0.02521 10 1PZ 0.30139 0.24936 -0.19139 -0.29934 -0.28692 11 5 H 1S -0.00379 -0.06746 -0.04790 0.01001 0.00136 12 6 C 1S 0.00631 -0.00384 0.00938 0.01833 0.06571 13 1PX 0.34615 -0.19607 -0.21218 0.35680 0.29069 14 1PY 0.02584 -0.04182 -0.03377 0.00809 -0.02493 15 1PZ 0.29716 -0.25439 -0.19168 0.29924 0.28691 16 7 H 1S -0.00264 0.06742 -0.04782 -0.01004 -0.00145 17 8 C 1S -0.03607 0.05521 -0.08950 -0.00673 0.04398 18 1PX 0.00450 -0.46646 0.48237 -0.02809 -0.35760 19 1PY 0.02408 -0.16198 0.15372 0.00212 -0.12639 20 1PZ -0.04893 -0.25171 0.27234 0.01034 -0.15471 21 9 H 1S -0.11393 0.00054 0.02879 -0.10641 -0.03997 22 10 H 1S 0.00875 -0.05645 0.01655 -0.00343 0.04569 23 11 C 1S 0.06578 -0.01868 0.03260 0.09629 -0.07827 24 1PX 0.47364 0.22908 0.23691 0.46170 -0.35411 25 1PY 0.10790 -0.01601 0.03436 0.06704 -0.04619 26 1PZ 0.18131 0.10704 0.09731 0.18643 -0.14396 27 12 H 1S 0.00103 -0.06764 0.06495 -0.07339 0.01072 28 13 H 1S 0.01709 -0.09081 0.05597 -0.05757 0.01763 29 14 C 1S 0.06608 0.01756 0.03271 -0.09625 0.07823 30 1PX 0.47003 -0.23706 0.23736 -0.46170 0.35437 31 1PY -0.10751 -0.01461 -0.03406 0.06633 -0.04569 32 1PZ 0.17919 -0.11009 0.09729 -0.18605 0.14352 33 15 H 1S 0.01884 0.09075 0.05615 0.05783 -0.01779 34 16 H 1S 0.00193 0.06741 0.06467 0.07323 -0.01045 21 22 23 24 25 V V V V V Eigenvalues -- 0.15323 0.15515 0.16108 0.16362 0.16846 1 1 C 1S 0.01808 -0.00143 -0.02288 0.32056 -0.04054 2 1PX -0.05760 0.01103 0.05600 0.03791 0.01396 3 1PY 0.16219 -0.01093 0.33173 -0.05209 -0.02012 4 1PZ 0.27166 -0.02231 0.19501 0.01931 -0.00532 5 2 H 1S -0.30545 0.02420 -0.24019 -0.25713 0.05447 6 3 H 1S 0.16613 -0.01141 0.35163 -0.29237 0.02435 7 4 C 1S -0.13915 0.01761 0.01857 -0.35068 0.03747 8 1PX -0.19688 0.01786 -0.11593 -0.01321 -0.00323 9 1PY 0.10109 -0.01117 0.31435 -0.03320 -0.02715 10 1PZ 0.18843 -0.02628 0.04598 0.05433 -0.02621 11 5 H 1S 0.40740 -0.05010 0.22154 0.31728 -0.05518 12 6 C 1S -0.13897 0.01768 -0.01875 0.35101 -0.03761 13 1PX -0.19679 0.01800 0.11533 0.01300 0.00380 14 1PY -0.10172 0.01144 0.31437 -0.03277 -0.02743 15 1PZ 0.18850 -0.02623 -0.04571 -0.05407 0.02558 16 7 H 1S 0.40748 -0.05033 -0.22113 -0.31740 0.05473 17 8 C 1S 0.01797 -0.00148 0.02300 -0.32167 0.04236 18 1PX -0.05759 0.01085 -0.05631 -0.03795 -0.01398 19 1PY -0.16277 0.01120 0.33174 -0.05232 -0.01947 20 1PZ 0.27168 -0.02257 -0.19451 -0.01958 0.00573 21 9 H 1S -0.30562 0.02448 0.23987 0.25802 -0.05585 22 10 H 1S 0.16653 -0.01158 -0.35160 0.29336 -0.02626 23 11 C 1S 0.00524 0.01810 -0.04473 -0.03393 -0.40130 24 1PX -0.02278 -0.17546 -0.00219 0.07462 0.16129 25 1PY 0.00868 0.01836 0.02349 -0.02373 -0.09069 26 1PZ 0.04135 0.42198 -0.00642 0.02313 0.03650 27 12 H 1S -0.04247 -0.39680 0.02331 0.04885 0.39647 28 13 H 1S 0.03322 0.35731 0.01803 0.04527 0.36641 29 14 C 1S 0.00537 0.01816 0.04474 0.03384 0.40134 30 1PX -0.02279 -0.17470 0.00231 -0.07450 -0.16134 31 1PY -0.00878 -0.01792 0.02349 -0.02376 -0.09086 32 1PZ 0.04140 0.42221 0.00606 -0.02311 -0.03628 33 15 H 1S 0.03307 0.35716 -0.01830 -0.04525 -0.36647 34 16 H 1S -0.04265 -0.39684 -0.02304 -0.04867 -0.39649 26 27 28 29 30 V V V V V Eigenvalues -- 0.16982 0.18781 0.18945 0.19149 0.20522 1 1 C 1S -0.39934 0.00944 0.11660 0.13289 0.00798 2 1PX -0.00653 -0.09025 0.08759 -0.17164 0.00370 3 1PY 0.13825 -0.16372 0.39860 -0.10565 -0.00996 4 1PZ -0.10869 -0.02936 0.03620 0.34332 0.00050 5 2 H 1S 0.32075 0.03068 -0.18950 -0.36562 -0.00012 6 3 H 1S 0.40701 -0.14986 0.24120 -0.14963 -0.01218 7 4 C 1S 0.05382 0.00495 -0.04507 0.29218 0.02740 8 1PX -0.09285 -0.06358 0.22090 -0.02277 0.00450 9 1PY -0.08149 0.00808 0.00094 0.00288 0.05342 10 1PZ 0.12182 0.10585 -0.24288 -0.11328 -0.00142 11 5 H 1S 0.04653 0.08758 -0.20560 -0.25460 0.00025 12 6 C 1S 0.05270 0.00582 -0.04482 -0.29248 -0.02130 13 1PX -0.09308 -0.06374 0.22100 0.02281 -0.00627 14 1PY 0.08148 -0.00816 -0.00042 0.00256 0.05909 15 1PZ 0.12215 0.10552 -0.24299 0.11337 0.00206 16 7 H 1S 0.04759 0.08683 -0.20592 0.25494 -0.00517 17 8 C 1S -0.39838 0.00978 0.11667 -0.13265 -0.01040 18 1PX -0.00633 -0.09093 0.08790 0.17191 -0.00871 19 1PY -0.13801 0.16400 -0.39849 -0.10512 -0.00872 20 1PZ -0.10871 -0.02824 0.03622 -0.34366 0.00610 21 9 H 1S 0.31991 0.02962 -0.18981 0.36566 -0.00325 22 10 H 1S 0.40608 -0.15028 0.24113 0.14937 0.01303 23 11 C 1S -0.04043 -0.30791 -0.13194 0.02159 0.06054 24 1PX 0.02725 0.05628 0.00926 0.03396 -0.17475 25 1PY -0.02830 -0.28733 -0.11733 -0.04376 -0.18794 26 1PZ 0.01230 0.05069 0.00669 -0.00606 0.47491 27 12 H 1S 0.03893 0.31876 0.14177 0.01892 -0.27675 28 13 H 1S 0.04738 0.36439 0.14415 -0.00990 0.35207 29 14 C 1S -0.03867 -0.30805 -0.13201 -0.02260 -0.06066 30 1PX 0.02660 0.05619 0.00916 -0.03376 0.17486 31 1PY 0.02813 0.28753 0.11740 -0.04284 -0.18852 32 1PZ 0.01227 0.05029 0.00664 0.00628 -0.47485 33 15 H 1S 0.04599 0.36462 0.14433 0.01105 -0.35202 34 16 H 1S 0.03713 0.31882 0.14177 -0.01785 0.27704 31 32 33 34 V V V V Eigenvalues -- 0.20546 0.20728 0.21909 0.22259 1 1 C 1S -0.11877 0.03009 0.16058 -0.16398 2 1PX -0.26609 -0.01043 0.14695 -0.15126 3 1PY -0.07005 -0.00798 -0.10697 -0.30711 4 1PZ 0.34254 0.01886 -0.19819 0.07405 5 2 H 1S -0.17773 -0.03718 0.07741 0.09009 6 3 H 1S 0.03418 -0.01806 -0.17002 -0.11003 7 4 C 1S 0.31649 -0.00329 0.15558 0.16632 8 1PX -0.08700 0.03340 0.15431 -0.32222 9 1PY -0.29402 -0.03816 0.54872 0.13457 10 1PZ 0.03235 -0.02532 -0.11602 0.35260 11 5 H 1S -0.25493 -0.03799 -0.02663 0.23021 12 6 C 1S 0.31650 0.00490 -0.15583 -0.16612 13 1PX -0.08741 -0.03381 -0.15494 0.32194 14 1PY 0.29340 -0.03672 0.54823 0.13531 15 1PZ 0.03271 0.02547 0.11624 -0.35241 16 7 H 1S -0.25460 0.03670 0.02682 -0.23028 17 8 C 1S -0.11862 -0.03066 -0.16039 0.16382 18 1PX -0.26620 0.00905 -0.14667 0.15147 19 1PY 0.06981 -0.00762 -0.10724 -0.30676 20 1PZ 0.34247 -0.01704 0.19784 -0.07402 21 9 H 1S -0.17766 0.03619 -0.07733 -0.09014 22 10 H 1S 0.03387 0.01823 0.16987 0.11005 23 11 C 1S 0.00128 -0.27344 -0.01629 -0.03015 24 1PX 0.00834 -0.08358 0.02394 -0.02248 25 1PY -0.00179 0.60752 0.02881 0.04420 26 1PZ -0.01107 0.13211 -0.03572 -0.00878 27 12 H 1S 0.00400 -0.15021 0.02179 0.00402 28 13 H 1S -0.00575 0.03817 -0.02336 -0.00046 29 14 C 1S 0.00090 0.27336 0.01636 0.03013 30 1PX 0.00448 0.08311 -0.02396 0.02245 31 1PY 0.00226 0.60743 0.02879 0.04425 32 1PZ -0.00123 -0.13319 0.03569 0.00871 33 15 H 1S 0.00134 -0.03802 0.02330 0.00050 34 16 H 1S -0.00203 0.15024 -0.02187 -0.00402 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.25236 2 1PX -0.03871 0.93872 3 1PY -0.03128 -0.00823 0.98838 4 1PZ 0.03088 0.00423 0.02176 0.98998 5 2 H 1S 0.53833 -0.22675 0.29444 0.72217 0.89013 6 3 H 1S 0.53769 -0.06270 -0.80859 -0.12003 -0.09301 7 4 C 1S 0.28521 0.32852 0.24926 -0.26719 -0.03279 8 1PX -0.34514 0.17625 -0.34976 0.49432 0.06452 9 1PY -0.23325 -0.31181 -0.05791 0.19378 0.03532 10 1PZ 0.24686 0.60266 0.14904 0.07152 -0.02845 11 5 H 1S -0.04431 -0.04856 -0.03849 0.03941 0.09730 12 6 C 1S -0.01568 -0.02356 -0.01777 0.00633 -0.01797 13 1PX -0.00672 -0.00847 -0.01878 -0.00845 -0.05007 14 1PY 0.03245 0.04134 0.02125 -0.02652 0.01893 15 1PZ -0.00986 -0.02727 0.00827 -0.01430 -0.04686 16 7 H 1S 0.04427 0.07077 0.02999 -0.02521 0.00304 17 8 C 1S -0.03324 0.04161 -0.02795 0.02024 0.00817 18 1PX 0.04156 -0.23072 0.07216 -0.12712 -0.00373 19 1PY 0.02799 -0.07240 0.02741 -0.04712 -0.01787 20 1PZ 0.02027 -0.12734 0.04709 -0.10864 -0.00547 21 9 H 1S 0.00817 -0.00376 0.01789 -0.00544 0.04649 22 10 H 1S 0.01419 -0.02227 0.01219 -0.00210 -0.00017 23 11 C 1S -0.00562 0.00267 -0.00634 -0.00391 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11 5 H 1S 0.87852 12 6 C 1S -0.04657 1.21553 13 1PX -0.00634 0.05062 0.98415 14 1PY 0.06783 0.03361 0.02900 0.94109 15 1PZ -0.00894 -0.02488 0.03402 -0.00656 1.02426 16 7 H 1S -0.03007 0.55221 0.42255 0.37993 -0.56665 17 8 C 1S 0.04427 0.28518 -0.34543 0.23269 0.24694 18 1PX 0.07085 0.32888 0.17520 0.31187 0.60300 19 1PY -0.02988 -0.24868 0.34973 -0.05692 -0.14834 20 1PZ -0.02520 -0.26725 0.49481 -0.19315 0.07151 21 9 H 1S 0.00304 -0.03280 0.06456 -0.03523 -0.02847 22 10 H 1S -0.02782 -0.04423 0.05468 -0.02886 -0.02959 23 11 C 1S 0.00331 -0.00308 0.01370 0.00065 0.01351 24 1PX 0.00513 -0.01004 -0.00626 -0.00886 -0.02201 25 1PY 0.00044 -0.00350 0.02308 0.00335 0.01633 26 1PZ 0.00270 0.00016 0.00725 0.00317 0.00001 27 12 H 1S 0.00349 0.00992 0.03720 0.01007 0.03912 28 13 H 1S 0.00368 0.00052 0.03774 0.00461 0.02572 29 14 C 1S 0.00531 -0.00653 0.04075 0.00635 0.03053 30 1PX 0.03168 -0.01259 0.22044 0.02510 0.17370 31 1PY -0.00243 0.00054 -0.03066 -0.00589 -0.02655 32 1PZ 0.01257 -0.00530 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1.02429 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87852 17 8 C 1S 0.00000 1.25240 18 1PX 0.00000 0.00000 0.93868 19 1PY 0.00000 0.00000 0.00000 0.98841 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98992 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.89014 22 10 H 1S 0.00000 0.89767 23 11 C 1S 0.00000 0.00000 1.25012 24 1PX 0.00000 0.00000 0.00000 0.99720 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95241 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.01219 27 12 H 1S 0.00000 0.89533 28 13 H 1S 0.00000 0.00000 0.89189 29 14 C 1S 0.00000 0.00000 0.00000 1.25011 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99726 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.95240 32 1PZ 0.00000 1.01223 33 15 H 1S 0.00000 0.00000 0.89186 34 16 H 1S 0.00000 0.00000 0.00000 0.89537 Gross orbital populations: 1 1 1 C 1S 1.25236 2 1PX 0.93872 3 1PY 0.98838 4 1PZ 0.98998 5 2 H 1S 0.89013 6 3 H 1S 0.89769 7 4 C 1S 1.21550 8 1PX 0.98426 9 1PY 0.94101 10 1PZ 1.02429 11 5 H 1S 0.87852 12 6 C 1S 1.21553 13 1PX 0.98415 14 1PY 0.94109 15 1PZ 1.02426 16 7 H 1S 0.87852 17 8 C 1S 1.25240 18 1PX 0.93868 19 1PY 0.98841 20 1PZ 0.98992 21 9 H 1S 0.89014 22 10 H 1S 0.89767 23 11 C 1S 1.25012 24 1PX 0.99720 25 1PY 0.95241 26 1PZ 1.01219 27 12 H 1S 0.89533 28 13 H 1S 0.89189 29 14 C 1S 1.25011 30 1PX 0.99726 31 1PY 0.95240 32 1PZ 1.01223 33 15 H 1S 0.89186 34 16 H 1S 0.89537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169434 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165061 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165036 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878522 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169418 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890142 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897669 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891886 0.000000 0.000000 0.000000 14 C 0.000000 4.212002 0.000000 0.000000 15 H 0.000000 0.000000 0.891858 0.000000 16 H 0.000000 0.000000 0.000000 0.895372 Mulliken atomic charges: 1 1 C -0.169434 2 H 0.109870 3 H 0.102309 4 C -0.165061 5 H 0.121478 6 C -0.165036 7 H 0.121478 8 C -0.169418 9 H 0.109858 10 H 0.102331 11 C -0.211929 12 H 0.104671 13 H 0.108114 14 C -0.212002 15 H 0.108142 16 H 0.104628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042745 4 C -0.043583 6 C -0.043558 8 C 0.042772 11 C 0.000856 14 C 0.000768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5438 Y= 0.0001 Z= 0.1279 Tot= 0.5586 N-N= 1.421914380032D+02 E-N=-2.403501596893D+02 KE=-2.140088412217D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364705 -1.261612 2 O -1.170987 -1.078718 3 O -1.105458 -1.020839 4 O -0.891372 -0.835207 5 O -0.809450 -0.780217 6 O -0.683914 -0.665096 7 O -0.618344 -0.591917 8 O -0.584158 -0.562719 9 O -0.531248 -0.480797 10 O -0.510341 -0.470214 11 O -0.497253 -0.486403 12 O -0.468969 -0.442248 13 O -0.455817 -0.463560 14 O -0.438538 -0.435496 15 O -0.424766 -0.446390 16 O -0.325052 -0.336209 17 O -0.323884 -0.342800 18 V 0.023158 -0.237159 19 V 0.033727 -0.234089 20 V 0.106937 -0.192902 21 V 0.153231 -0.254660 22 V 0.155146 -0.251480 23 V 0.161076 -0.223835 24 V 0.163618 -0.269362 25 V 0.168464 -0.269153 26 V 0.169819 -0.255387 27 V 0.187810 -0.232012 28 V 0.189452 -0.193179 29 V 0.191487 -0.216989 30 V 0.205222 -0.191438 31 V 0.205459 -0.160603 32 V 0.207279 -0.129872 33 V 0.219093 -0.117647 34 V 0.222591 -0.139088 Total kinetic energy from orbitals=-2.140088412217D+01 1|1|UNPC-CHWS-273|SP|RAM1|ZDO|C6H10|MS8009|10-Nov-2011|0||# ram1 scrf= check guess=input geom=connectivity pop=full||Title Card Required||0,1 |C,0,0.383709,-1.41391791,0.5103239|H,0,0.08783756,-1.04820474,1.50560 475|H,0,0.2734828,-2.49788416,0.36748999|C,0,1.25731789,-0.69779949,-0 .28558719|H,0,1.84969309,-1.22143938,-1.0529275|C,0,1.25642527,0.69943 702,-0.28525478|H,0,1.84816555,1.22414584,-1.05237386|C,0,0.38172675,1 .41412913,0.51096226|H,0,0.08593278,1.04728592,1.50587077|H,0,0.270208 72,2.49809968,0.36894088|C,0,-1.45737181,0.69074413,-0.25274131|H,0,-1 .99919695,1.24121023,0.53085434|H,0,-1.30404264,1.23956767,-1.19310012 |C,0,-1.45688945,-0.6923188,-0.25152489|H,0,-1.30393851,-1.24276246,-1 .19098063|H,0,-1.9976483,-1.24166305,0.53355344||Version=IA32W-G09RevB .01|State=1-A|HF=0.1116582|RMSD=2.904e-009|Dipole=-0.2139298,0.0000333 ,0.0503255|PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 13:34:08 2011.