Entering Link 1 = C:\G03W\l1.exe PID= 3472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.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-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %chk=gauche_low_opt %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------- # hf/3-21g geom=connectivity ---------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------- Gauche Low Energy ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.3552 B2 1.54 B3 1.54 B4 1.54 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 120. A2 109.47122 A3 109.47122 A4 120. A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 120. D1 -30. D2 -60. D3 -30. D4 -180. D5 0. D6 -180. D7 90. D8 -150. D9 -180. D10 60. D11 150. D12 0. D13 180. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.355200 3 6 0 1.333679 0.000000 2.125200 4 6 0 2.406941 -0.725963 1.292922 5 6 0 1.962381 -2.177889 1.036256 6 6 0 1.179956 -2.816736 1.939722 7 1 0 -0.926647 0.000000 -0.535000 8 1 0 0.926647 0.000000 -0.535000 9 1 0 -0.926647 0.000000 1.890200 10 1 0 1.642562 1.008806 2.303533 11 1 0 1.205736 -0.504403 3.060138 12 1 0 3.333588 -0.725963 1.827922 13 1 0 2.534884 -0.221560 0.357985 14 1 0 2.271264 -2.682292 0.144589 15 1 0 0.871074 -2.312333 2.831389 16 1 0 0.871074 -3.825542 1.761389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 2.827019 2.514809 1.540000 0.000000 5 C 3.109335 2.948875 2.514809 1.540000 0.000000 6 C 3.617848 3.109335 2.827019 2.509019 1.355200 7 H 1.070000 2.105120 3.490808 3.870547 3.944430 8 H 1.070000 2.105120 2.691159 2.461624 2.878331 9 H 2.105120 1.070000 2.272510 3.463607 3.717379 10 H 3.003658 2.148263 1.070000 2.148263 3.444314 11 H 3.327561 2.148263 1.070000 2.148263 2.732978 12 H 3.870547 3.444314 2.148263 1.070000 2.148263 13 H 2.569607 2.732978 2.148263 1.070000 2.148263 14 H 3.517703 3.717379 3.463607 2.272510 1.070000 15 H 3.757981 2.878331 2.461624 2.691159 2.105120 16 H 4.300701 3.944430 3.870547 3.490808 2.105120 6 7 8 9 10 6 C 0.000000 7 H 4.300701 0.000000 8 H 3.757981 1.853294 0.000000 9 H 3.517703 2.425200 3.052261 0.000000 10 H 3.870547 3.959267 3.096368 2.790944 0.000000 11 H 2.569607 4.210284 3.641061 2.483995 1.747303 12 H 3.003658 4.925447 3.450187 4.322095 2.468846 13 H 3.327561 3.581719 1.852819 3.791962 2.468846 14 H 2.105120 4.228849 3.076447 4.524211 4.322095 15 H 1.070000 4.462204 4.084428 3.076447 3.450187 16 H 1.070000 4.810403 4.462204 4.228849 4.925447 11 12 13 14 15 11 H 0.000000 12 H 2.468846 0.000000 13 H 3.024610 1.747303 0.000000 14 H 3.791962 2.790944 2.483995 0.000000 15 H 1.852819 3.096368 3.641061 3.052261 0.000000 16 H 3.581719 3.959267 4.210284 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544935 1.724892 -0.798179 2 6 0 -0.628702 1.333679 -0.244921 3 6 0 -0.628702 0.444560 1.012484 4 6 0 0.628702 -0.444560 1.012484 5 6 0 0.628702 -1.333679 -0.244921 6 6 0 -0.544935 -1.724892 -0.798179 7 1 0 0.544935 2.342656 -1.671830 8 1 0 1.471582 1.416009 -0.361353 9 1 0 -1.555350 1.642562 -0.681746 10 1 0 -0.628702 1.062324 1.886136 11 1 0 -1.502354 -0.173205 1.012484 12 1 0 0.628702 -1.062324 1.886136 13 1 0 1.502354 0.173205 1.012484 14 1 0 1.555350 -1.642562 -0.681746 15 1 0 -1.471582 -1.416009 -0.361353 16 1 0 -0.544935 -2.342656 -1.671830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1272284 2.7616263 2.5365756 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2240654881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.667351674 A.U. after 5 cycles Convg = 0.4145D-04 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17333 -11.17310 -11.16584 -11.16570 -11.15309 Alpha occ. eigenvalues -- -11.15309 -1.10246 -1.02586 -0.96031 -0.88147 Alpha occ. eigenvalues -- -0.76169 -0.72463 -0.66827 -0.65072 -0.59800 Alpha occ. eigenvalues -- -0.56196 -0.54763 -0.54702 -0.49543 -0.46856 Alpha occ. eigenvalues -- -0.46691 -0.36724 -0.32766 Alpha virt. eigenvalues -- 0.16702 0.20571 0.27367 0.27735 0.31558 Alpha virt. eigenvalues -- 0.33670 0.35006 0.36446 0.37028 0.39348 Alpha virt. eigenvalues -- 0.40776 0.40880 0.43806 0.51063 0.52054 Alpha virt. eigenvalues -- 0.55666 0.62488 0.90675 0.90908 0.94136 Alpha virt. eigenvalues -- 0.95844 0.95923 1.01239 1.02430 1.06347 Alpha virt. eigenvalues -- 1.06492 1.09396 1.09753 1.16160 1.16302 Alpha virt. eigenvalues -- 1.18943 1.24010 1.29360 1.33375 1.33444 Alpha virt. eigenvalues -- 1.36864 1.39682 1.40424 1.42376 1.46011 Alpha virt. eigenvalues -- 1.46805 1.50379 1.55392 1.61724 1.71764 Alpha virt. eigenvalues -- 1.73470 1.84395 2.06815 2.09248 2.21583 Alpha virt. eigenvalues -- 2.56836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227420 0.541999 -0.086306 -0.015979 -0.004828 -0.000985 2 C 0.541999 5.276440 0.273047 -0.083126 -0.004919 -0.004828 3 C -0.086306 0.273047 5.450360 0.262051 -0.083126 -0.015979 4 C -0.015979 -0.083126 0.262051 5.450360 0.273047 -0.086306 5 C -0.004828 -0.004919 -0.083126 0.273047 5.276440 0.541999 6 C -0.000985 -0.004828 -0.015979 -0.086306 0.541999 5.227420 7 H 0.395486 -0.048796 0.002550 0.000146 -0.000083 -0.000002 8 H 0.400828 -0.054078 -0.002695 -0.003393 -0.000327 0.000033 9 H -0.039393 0.403026 -0.031728 0.001998 -0.000007 -0.000075 10 H -0.000416 -0.041248 0.388462 -0.040967 0.003752 0.000245 11 H 0.002828 -0.047261 0.387886 -0.041479 -0.002728 -0.001965 12 H 0.000245 0.003752 -0.040967 0.388462 -0.041248 -0.000416 13 H -0.001965 -0.002728 -0.041479 0.387886 -0.047261 0.002828 14 H -0.000075 -0.000007 0.001998 -0.031728 0.403026 -0.039393 15 H 0.000033 -0.000327 -0.003393 -0.002695 -0.054078 0.400828 16 H -0.000002 -0.000083 0.000146 0.002550 -0.048796 0.395486 7 8 9 10 11 12 1 C 0.395486 0.400828 -0.039393 -0.000416 0.002828 0.000245 2 C -0.048796 -0.054078 0.403026 -0.041248 -0.047261 0.003752 3 C 0.002550 -0.002695 -0.031728 0.388462 0.387886 -0.040967 4 C 0.000146 -0.003393 0.001998 -0.040967 -0.041479 0.388462 5 C -0.000083 -0.000327 -0.000007 0.003752 -0.002728 -0.041248 6 C -0.000002 0.000033 -0.000075 0.000245 -0.001965 -0.000416 7 H 0.461562 -0.019132 -0.001556 -0.000060 -0.000042 -0.000001 8 H -0.019132 0.469509 0.001919 0.000226 0.000038 0.000152 9 H -0.001556 0.001919 0.444797 0.000715 -0.001639 -0.000024 10 H -0.000060 0.000226 0.000715 0.481662 -0.024839 -0.000104 11 H -0.000042 0.000038 -0.001639 -0.024839 0.508721 -0.002339 12 H -0.000001 0.000152 -0.000024 -0.000104 -0.002339 0.481662 13 H 0.000019 0.001285 -0.000015 -0.002339 0.003294 -0.024839 14 H 0.000003 -0.000020 0.000004 -0.000024 -0.000015 0.000715 15 H 0.000001 -0.000007 -0.000020 0.000152 0.001285 0.000226 16 H -0.000001 0.000001 0.000003 -0.000001 0.000019 -0.000060 13 14 15 16 1 C -0.001965 -0.000075 0.000033 -0.000002 2 C -0.002728 -0.000007 -0.000327 -0.000083 3 C -0.041479 0.001998 -0.003393 0.000146 4 C 0.387886 -0.031728 -0.002695 0.002550 5 C -0.047261 0.403026 -0.054078 -0.048796 6 C 0.002828 -0.039393 0.400828 0.395486 7 H 0.000019 0.000003 0.000001 -0.000001 8 H 0.001285 -0.000020 -0.000007 0.000001 9 H -0.000015 0.000004 -0.000020 0.000003 10 H -0.002339 -0.000024 0.000152 -0.000001 11 H 0.003294 -0.000015 0.001285 0.000019 12 H -0.024839 0.000715 0.000226 -0.000060 13 H 0.508721 -0.001639 0.000038 -0.000042 14 H -0.001639 0.444797 0.001919 -0.001556 15 H 0.000038 0.001919 0.469509 -0.019132 16 H -0.000042 -0.001556 -0.019132 0.461562 Mulliken atomic charges: 1 1 C -0.418890 2 C -0.210863 3 C -0.460829 4 C -0.460829 5 C -0.210863 6 C -0.418890 7 H 0.209906 8 H 0.205663 9 H 0.221994 10 H 0.234782 11 H 0.218237 12 H 0.234782 13 H 0.218237 14 H 0.221994 15 H 0.205663 16 H 0.209906 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003321 2 C 0.011131 3 C -0.007810 4 C -0.007810 5 C 0.011131 6 C -0.003321 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 610.9488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3566 Tot= 0.3566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1253 YY= -41.7200 ZZ= -38.5584 XY= -0.3920 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6759 YY= -2.9187 ZZ= 0.2428 XY= -0.3920 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6770 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2123 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3625 XYZ= 0.5332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.9000 YYYY= -492.0482 ZZZZ= -212.0122 XXXY= 1.4395 XXXZ= 0.0000 YYYX= 0.5774 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.9701 XXZZ= -65.6720 YYZZ= -97.1759 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1539 N-N= 2.272240654881D+02 E-N=-9.926675659312D+02 KE= 2.311661585271D+02 Symmetry A KE= 1.165732743875D+02 Symmetry B KE= 1.145928841396D+02 1|1|UNPC-UNK|SP|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# hf/3-21g geom= connectivity||Gauche Low Energy||0,1|C|C,1,1.3552|C,2,1.54,1,120.|C,3, 1.54,2,109.47122063,1,-30.,0|C,4,1.54,3,109.47122063,2,-60.,0|C,5,1.35 52,4,120.,3,-30.,0|H,1,1.07,2,119.99999999,3,-180.,0|H,1,1.07,2,119.99 999999,3,0.,0|H,2,1.07,1,120.,3,-180.,0|H,3,1.07,2,109.47122063,1,90., 0|H,3,1.07,2,109.47122063,1,-150.,0|H,4,1.07,3,109.47122063,2,-180.,0| H,4,1.07,3,109.47122063,2,60.,0|H,5,1.07,4,120.,3,150.,0|H,6,1.07,5,12 0.,4,0.,0|H,6,1.07,5,120.,4,180.,0||Version=IA32W-G03RevE.01|State=1-A |HF=-231.6673517|RMSD=4.145e-005|Thermal=0.|Dipole=0.099198,0.0809948, 0.057272|PG=C02 [X(C6H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 13:29:45 2009.