Entering Link 1 = C:\G03W\l1.exe PID= 908. 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 09-Mar-2010 ****************************************** %chk=Rachael_anti_hexadiene_opt_1 %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- 1,5-hexadiene anti optimisation1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 C 4 B10 1 A9 6 D8 0 H 11 B11 4 A10 1 D9 0 H 11 B12 4 A11 1 D10 0 C 6 B13 4 A12 1 D11 0 H 14 B14 6 A13 4 D12 0 H 14 B15 6 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 3.87558 B6 1.07 B7 1.3552 B8 1.07 B9 1.07 B10 1.54 B11 1.07 B12 1.07 B13 1.54 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 138.1215 A5 100.52186 A6 138.1215 A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 22.00171 A13 109.47122 A14 109.47122 D1 180. D2 -180. D3 16.29672 D4 -14.30981 D5 -180. D6 -16.29563 D7 163.70213 D8 -16.29617 D9 30. D10 -90. D11 139.55962 D12 120. D13 -120. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,11) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(6,14) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,11) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A8 A(7,6,14) 120.0 estimate D2E/DX2 ! ! A9 A(8,6,14) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.4712 estimate D2E/DX2 ! ! A14 A(4,11,13) 109.4712 estimate D2E/DX2 ! ! A15 A(4,11,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(6,14,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.4712 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4712 estimate D2E/DX2 ! ! A22 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 0.0005 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,11) -179.9995 estimate D2E/DX2 ! ! D5 D(1,4,11,12) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,11,13) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,11,14) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,11,12) -149.9995 estimate D2E/DX2 ! ! D9 D(5,4,11,13) 90.0005 estimate D2E/DX2 ! ! D10 D(5,4,11,14) -29.9995 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.9995 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.0017 estimate D2E/DX2 ! ! D13 D(14,6,8,9) 0.0005 estimate D2E/DX2 ! ! D14 D(14,6,8,10) 179.9983 estimate D2E/DX2 ! ! D15 D(7,6,14,11) 30.0 estimate D2E/DX2 ! ! D16 D(7,6,14,15) 150.0 estimate D2E/DX2 ! ! D17 D(7,6,14,16) -90.0 estimate D2E/DX2 ! ! D18 D(8,6,14,11) -150.0 estimate D2E/DX2 ! ! D19 D(8,6,14,15) -30.0 estimate D2E/DX2 ! ! D20 D(8,6,14,16) 90.0 estimate D2E/DX2 ! ! D21 D(4,11,14,6) 180.0 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 60.0 estimate D2E/DX2 ! ! D23 D(4,11,14,16) -60.0 estimate D2E/DX2 ! ! D24 D(12,11,14,6) -60.0 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 180.0 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 60.0 estimate D2E/DX2 ! ! D27 D(13,11,14,6) 60.0 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -60.0 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -1.173638 0.000000 -1.747600 6 6 0 -4.914254 0.725987 0.030116 7 1 0 -4.914254 0.725995 1.100116 8 6 0 -6.087892 0.725987 -0.647484 9 1 0 -6.087892 0.725969 -1.717484 10 1 0 -7.014539 0.725968 -0.112484 11 6 0 -2.507317 0.000013 0.092400 12 1 0 -2.379371 0.504423 1.027333 13 1 0 -2.816204 -1.008790 0.270742 14 6 0 -3.580575 0.725974 -0.739884 15 1 0 -3.708521 0.221564 -1.674817 16 1 0 -3.271688 1.734777 -0.918225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 4.967682 5.075265 5.912913 3.875582 4.204705 7 H 5.087949 4.967683 6.108748 4.204707 4.756971 8 C 6.165121 6.367043 7.052905 4.967682 5.087947 9 H 6.367041 6.734948 7.150459 5.075262 4.967679 10 H 7.052903 7.150459 7.985486 5.912911 6.108745 11 C 2.509019 2.691159 3.490808 1.540000 2.272510 12 H 2.640315 2.432626 3.691217 2.148263 3.067326 13 H 3.003658 3.096365 3.959269 2.148263 2.790947 14 C 3.727598 4.077160 4.569909 2.514809 2.708483 15 H 4.075197 4.619117 4.778395 2.732978 2.545589 16 H 3.815302 4.203146 4.558764 2.732978 2.845897 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 11 C 2.514809 2.708485 3.727598 4.077157 4.569906 12 H 2.732978 2.545589 4.075197 4.619116 4.778394 13 H 2.732978 2.845902 3.815302 4.203138 4.558757 14 C 1.540000 2.272510 2.509019 2.691159 3.490808 15 H 2.148263 3.067328 2.640315 2.432622 3.691215 16 H 2.148263 2.790944 3.003658 3.096371 3.959274 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 3.024610 2.468846 1.070000 0.000000 16 H 2.148263 2.468846 3.024610 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 -3.077006 0.156562 0.098495 2 1 0 -3.131919 1.219233 0.210810 3 1 0 -3.965227 -0.435668 0.170797 4 6 0 -1.882487 -0.439272 -0.135329 5 1 0 -1.827574 -1.501943 -0.247644 6 6 0 1.882488 0.439272 0.135331 7 1 0 1.827576 1.501942 0.247654 8 6 0 3.077006 -0.156562 -0.098494 9 1 0 3.131917 -1.219231 -0.210826 10 1 0 3.965225 0.435670 -0.170814 11 6 0 -0.604112 0.413095 -0.239378 12 1 0 -0.705598 1.284486 0.373222 13 1 0 -0.453882 0.707973 -1.256913 14 6 0 0.604112 -0.413095 0.239379 15 1 0 0.705598 -1.284486 -0.373221 16 1 0 0.453883 -0.707974 1.256914 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4752944 1.3077885 1.2564108 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458839479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (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) The electronic state of the initial guess is 1-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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.680294496 A.U. after 11 cycles Convg = 0.5558D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16607 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.000074 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 0.000000 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.000000 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.004563 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 0.000020 6 C -0.000074 0.000000 0.000000 0.004563 0.000020 5.278820 7 H 0.000000 0.000000 0.000000 0.000020 0.000001 0.398196 8 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.540405 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 11 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 -0.079870 12 H -0.000133 0.001584 0.000062 -0.045351 0.001724 -0.001007 13 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.000297 14 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.277539 15 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.045351 16 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.045504 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 -0.085311 -0.000133 2 H 0.000000 0.000000 0.000000 0.000000 -0.001583 0.001584 3 H 0.000000 0.000000 0.000000 0.000000 0.002666 0.000062 4 C 0.000020 -0.000074 0.000000 0.000000 0.277539 -0.045351 5 H 0.000001 0.000000 0.000000 0.000000 -0.032422 0.001724 6 C 0.398196 0.540405 -0.054113 -0.051049 -0.079870 -0.001007 7 H 0.446657 -0.038773 0.001977 -0.001300 -0.002282 0.001669 8 C -0.038773 5.213514 0.400332 0.393662 0.002974 0.000064 9 H 0.001977 0.400332 0.463262 -0.018968 0.000020 0.000001 10 H -0.001300 0.393662 -0.018968 0.465117 -0.000074 0.000001 11 C -0.002282 0.002974 0.000020 -0.000074 5.451121 0.392744 12 H 0.001669 0.000064 0.000001 0.000001 0.392744 0.490197 13 H 0.000477 0.000133 0.000007 -0.000003 0.382889 -0.022753 14 C -0.032422 -0.085311 -0.001583 0.002666 0.235494 -0.044334 15 H 0.001724 -0.000133 0.001584 0.000062 -0.044334 0.003005 16 H 0.001060 -0.001327 0.000271 -0.000059 -0.046820 -0.001510 13 14 15 16 1 C -0.001327 0.002974 0.000064 0.000133 2 H 0.000271 0.000020 0.000001 0.000007 3 H -0.000059 -0.000074 0.000001 -0.000003 4 C -0.045504 -0.079870 -0.001007 0.000297 5 H 0.001060 -0.002282 0.001669 0.000477 6 C 0.000297 0.277539 -0.045351 -0.045504 7 H 0.000477 -0.032422 0.001724 0.001060 8 C 0.000133 -0.085311 -0.000133 -0.001327 9 H 0.000007 -0.001583 0.001584 0.000271 10 H -0.000003 0.002666 0.000062 -0.000059 11 C 0.382889 0.235494 -0.044334 -0.046820 12 H -0.022753 -0.044334 0.003005 -0.001510 13 H 0.492632 -0.046820 -0.001510 0.003303 14 C -0.046820 5.451120 0.392744 0.382889 15 H -0.001510 0.392744 0.490198 -0.022753 16 H 0.003303 0.382889 -0.022753 0.492632 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.222873 7 H 0.222995 8 C -0.425466 9 H 0.207209 10 H 0.209944 11 C -0.452752 12 H 0.224036 13 H 0.236906 14 C -0.452752 15 H 0.224036 16 H 0.236906 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 H 0.000000 3 H 0.000000 4 C 0.000122 5 H 0.000000 6 C 0.000122 7 H 0.000000 8 C -0.008312 9 H 0.000000 10 H 0.000000 11 C 0.008191 12 H 0.000000 13 H 0.000000 14 C 0.008190 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 948.8989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= -0.7876 YZ= 0.7655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1269 YY= 3.2187 ZZ= -3.0918 XY= 0.1693 XZ= -0.7876 YZ= 0.7655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0004 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3581 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6688 XXXZ= -18.9113 YYYX= -0.5440 YYYZ= 3.7502 ZZZX= 0.2716 ZZZY= -1.0095 XXYY= -193.3239 XXZZ= -231.2058 YYZZ= -29.9208 XXYZ= 3.6345 YYXZ= -1.0084 ZZXY= -1.4116 N-N= 2.109458839479D+02 E-N=-9.599511074186D+02 KE= 2.311246841760D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042338235 0.000687360 -0.034263274 2 1 0.004781599 0.000524015 0.002108768 3 1 0.004566946 -0.000389702 0.003613923 4 6 0.036834406 -0.001481280 0.048856831 5 1 -0.003945226 -0.001064861 -0.002861484 6 6 -0.036834362 0.001482630 -0.048856841 7 1 0.003945238 0.001064511 0.002861478 8 6 0.042338231 -0.000690554 0.034263255 9 1 -0.004781605 -0.000523197 -0.002108745 10 1 -0.004566957 0.000390969 -0.003613926 11 6 0.014619592 0.007760969 -0.033409807 12 1 0.002176247 0.002255668 0.008942888 13 1 -0.004199721 -0.009849007 0.002593855 14 6 -0.014619657 -0.007760847 0.033409823 15 1 -0.002176254 -0.002255676 -0.008942883 16 1 0.004199757 0.009849002 -0.002593862 ------------------------------------------------------------------- Cartesian Forces: Max 0.048856841 RMS 0.018709201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840201 RMS 0.009138556 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52786186D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012000 RMS(Int)= 0.00112760 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011744 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R7 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R8 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R9 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R12 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R13 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R14 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R15 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A8 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A9 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A10 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A11 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A12 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A13 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A14 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90648 A15 1.91063 0.01157 0.00000 0.05541 0.05522 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A18 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A19 1.91063 0.01157 0.00000 0.05541 0.05522 1.96586 A20 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A21 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90648 A22 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A23 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A24 1.91063 0.00068 0.00000 -0.01752 -0.01777 1.89286 D1 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D2 0.00001 -0.00053 0.00000 -0.01354 -0.01358 -0.01357 D3 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00543 D4 -3.14158 -0.00041 0.00000 -0.01075 -0.01079 3.13082 D5 0.52360 -0.00255 0.00000 -0.05915 -0.05901 0.46459 D6 -1.57080 0.00085 0.00000 -0.02350 -0.02350 -1.59430 D7 2.61799 -0.00039 0.00000 -0.03990 -0.04011 2.57788 D8 -2.61798 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D9 1.57081 0.00071 0.00000 -0.02878 -0.02874 1.54207 D10 -0.52359 -0.00054 0.00000 -0.04519 -0.04534 -0.56893 D11 -3.14158 0.00039 0.00000 0.00824 0.00820 -3.13338 D12 -0.00003 0.00027 0.00000 0.00549 0.00546 0.00543 D13 0.00001 0.00053 0.00000 0.01352 0.01356 0.01357 D14 3.14156 0.00041 0.00000 0.01077 0.01081 -3.13081 D15 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D16 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D17 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D18 -2.61799 0.00039 0.00000 0.03990 0.04011 -2.57788 D19 -0.52360 0.00255 0.00000 0.05915 0.05901 -0.46459 D20 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D23 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D24 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D27 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D28 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.108631 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010154 0.003955 -0.006846 2 1 0 0.057485 0.032599 1.064606 3 1 0 0.936684 -0.008125 -0.547753 4 6 0 -1.146142 -0.012529 -0.631465 5 1 0 -1.164682 -0.033539 -1.705006 6 6 0 -4.941750 0.738511 -0.016019 7 1 0 -4.923210 0.759529 1.057522 8 6 0 -6.098046 0.722025 -0.640638 9 1 0 -6.145377 0.693381 -1.712090 10 1 0 -7.024576 0.734110 -0.099730 11 6 0 -2.495161 -0.010470 0.078585 12 1 0 -2.371882 0.464973 1.043215 13 1 0 -2.816213 -1.034328 0.238895 14 6 0 -3.592731 0.736453 -0.726069 15 1 0 -3.716010 0.261010 -1.690699 16 1 0 -3.271679 1.760311 -0.886379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 5.006097 5.163178 5.949470 3.917840 4.208917 7 H 5.103122 5.033468 6.124097 4.208918 4.731496 8 C 6.182833 6.424463 7.073130 5.006097 5.103121 9 H 6.424463 6.828043 7.211337 5.163178 5.033467 10 H 7.073131 7.211337 8.008327 5.949470 6.124097 11 C 2.506813 2.736804 3.488534 1.524476 2.225288 12 H 2.643721 2.467636 3.701568 2.129553 3.042789 13 H 3.021055 3.174629 3.969401 2.142601 2.740052 14 C 3.746280 4.126258 4.593668 2.560414 2.728851 15 H 4.097040 4.677942 4.798575 2.793031 2.568315 16 H 3.824760 4.227844 4.577374 2.779541 2.885739 6 7 8 9 10 6 C 0.000000 7 H 1.073907 0.000000 8 C 1.314322 2.065283 0.000000 9 H 2.080243 3.028006 1.072879 0.000000 10 H 2.084512 2.399087 1.072933 1.836941 0.000000 11 C 2.560414 2.728853 3.746279 4.126257 4.593669 12 H 2.793030 2.568315 4.097040 4.677942 4.798575 13 H 2.779541 2.885742 3.824759 4.227842 4.577374 14 C 1.524476 2.225288 2.506813 2.736804 3.488534 15 H 2.129553 3.042790 2.643720 2.467635 3.701569 16 H 2.142601 2.740050 3.021056 3.174631 3.969401 11 12 13 14 15 11 C 0.000000 12 H 1.082476 0.000000 13 H 1.084924 1.758484 0.000000 14 C 1.552424 2.166688 2.160972 0.000000 15 H 2.166688 3.053287 2.492161 1.082476 0.000000 16 H 2.160972 2.492161 3.046917 1.084924 1.758484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 3.086559 -0.139233 0.103072 2 1 0 3.187527 -1.197661 0.246614 3 1 0 3.974190 0.460310 0.165082 4 6 0 1.912591 0.400635 -0.137311 5 1 0 1.838846 1.463815 -0.269543 6 6 0 -1.912591 -0.400635 0.137311 7 1 0 -1.838846 -1.463815 0.269550 8 6 0 -3.086559 0.139232 -0.103075 9 1 0 -3.187527 1.197661 -0.246616 10 1 0 -3.974190 -0.460310 -0.165079 11 6 0 0.618239 -0.396742 -0.250760 12 1 0 0.723618 -1.302450 0.332628 13 1 0 0.458293 -0.672844 -1.287700 14 6 0 -0.618240 0.396742 0.250761 15 1 0 -0.723619 1.302450 -0.332628 16 1 0 -0.458293 0.672845 1.287701 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162987 1.2881836 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487347164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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) 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 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688455755 A.U. after 12 cycles Convg = 0.4970D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708592 0.001047917 -0.001145318 2 1 0.003064601 0.000230938 0.001189146 3 1 0.001097548 -0.000293623 0.001862186 4 6 -0.006077999 0.000939571 0.002118929 5 1 -0.001753140 -0.001396863 -0.001943824 6 6 0.006077985 -0.000939216 -0.002118933 7 1 0.001753132 0.001396641 0.001943820 8 6 0.000708617 -0.001047245 0.001145307 9 1 -0.003064599 -0.000231264 -0.001189153 10 1 -0.001097537 0.000293347 -0.001862172 11 6 0.002148337 0.001970879 -0.006506939 12 1 -0.001636162 -0.001237877 0.002513087 13 1 -0.000849401 -0.000552019 0.000600921 14 6 -0.002148300 -0.001971101 0.006506931 15 1 0.001636171 0.001237878 -0.002513092 16 1 0.000849338 0.000552036 -0.000600896 ------------------------------------------------------------------- Cartesian Forces: Max 0.006506939 RMS 0.002348747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843798 RMS 0.001850554 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.606471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53122145D-03. Quartic linear search produced a step of 0.05130. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06691966 RMS(Int)= 0.00168457 Iteration 2 RMS(Cart)= 0.00228354 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R2 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R3 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R4 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R5 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R6 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R7 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R8 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R9 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R10 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R11 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R12 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R13 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R14 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R15 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 A1 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A2 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A3 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A4 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A5 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A6 2.03796 -0.00288 -0.00290 -0.01377 -0.01668 2.02128 A7 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A8 2.03796 -0.00288 -0.00290 -0.01377 -0.01668 2.02128 A9 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A10 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A11 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A12 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A13 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A14 1.90648 0.00096 -0.00021 0.00272 0.00248 1.90896 A15 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A16 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A17 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A18 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A19 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A20 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A21 1.90648 0.00096 -0.00021 0.00272 0.00248 1.90896 A22 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A23 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A24 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 D1 3.13337 -0.00006 -0.00042 0.00128 0.00089 3.13427 D2 -0.01357 -0.00028 -0.00070 -0.01033 -0.01106 -0.02463 D3 -0.00543 -0.00018 -0.00028 -0.00223 -0.00247 -0.00789 D4 3.13082 -0.00041 -0.00055 -0.01383 -0.01442 3.11639 D5 0.46459 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D6 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D7 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D8 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D9 1.54207 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D10 -0.56893 -0.00090 -0.00233 -0.12332 -0.12563 -0.69456 D11 -3.13338 0.00006 0.00042 -0.00127 -0.00088 -3.13426 D12 0.00543 0.00018 0.00028 0.00222 0.00247 0.00789 D13 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D14 -3.13081 0.00041 0.00055 0.01382 0.01441 -3.11640 D15 0.56894 0.00090 0.00233 0.12331 0.12562 0.69456 D16 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D17 -1.54206 0.00108 0.00147 0.12710 0.12856 -1.41351 D18 -2.57788 0.00069 0.00206 0.11204 0.11414 -2.46375 D19 -0.46459 0.00049 0.00303 0.11749 0.12053 -0.34405 D20 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D23 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D24 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D27 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D28 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.182807 0.001800 NO RMS Displacement 0.067068 0.001200 NO Predicted change in Energy=-1.484848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008160 0.033067 -0.011167 2 1 0 0.056371 0.125262 1.057507 3 1 0 0.920454 0.006725 -0.548441 4 6 0 -1.165502 -0.044181 -0.629277 5 1 0 -1.190452 -0.128997 -1.702079 6 6 0 -4.922390 0.770168 -0.018207 7 1 0 -4.897440 0.854987 1.054595 8 6 0 -6.079732 0.692912 -0.636317 9 1 0 -6.144264 0.600711 -1.704990 10 1 0 -7.008346 0.719252 -0.099042 11 6 0 -2.513707 -0.044876 0.064551 12 1 0 -2.402665 0.368239 1.061763 13 1 0 -2.866487 -1.068004 0.166099 14 6 0 -3.574186 0.770862 -0.712035 15 1 0 -3.685227 0.357748 -1.709247 16 1 0 -3.221406 1.793990 -0.813584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073164 1.827500 0.000000 4 C 1.314332 2.089719 2.088142 0.000000 5 H 2.069605 3.038838 2.409404 1.076440 0.000000 6 C 4.969207 5.134309 5.916318 3.892399 4.191811 7 H 5.071140 5.007270 6.094027 4.191812 4.723266 8 C 6.139235 6.390856 7.034286 4.969206 5.071139 9 H 6.390855 6.804801 7.183360 5.134307 5.007268 10 H 7.034286 7.183360 7.973426 5.916316 6.094025 11 C 2.507902 2.760473 3.488822 1.516263 2.208860 12 H 2.645217 2.471016 3.710333 2.135481 3.058681 13 H 3.068194 3.280486 4.000816 2.138734 2.679724 14 C 3.708382 4.090113 4.562067 2.544189 2.733518 15 H 4.063215 4.659242 4.762666 2.770721 2.541825 16 H 3.750956 4.126677 4.518807 2.763979 2.934635 6 7 8 9 10 6 C 0.000000 7 H 1.076440 0.000000 8 C 1.314332 2.069605 0.000000 9 H 2.089719 3.038838 1.074582 0.000000 10 H 2.088142 2.409404 1.073164 1.827500 0.000000 11 C 2.544189 2.733519 3.708380 4.090110 4.562065 12 H 2.770721 2.541825 4.063214 4.659240 4.762664 13 H 2.763979 2.934636 3.750953 4.126670 4.518803 14 C 1.516263 2.208860 2.507902 2.760473 3.488822 15 H 2.135481 3.058682 2.645217 2.471014 3.710332 16 H 2.138734 2.679722 3.068196 3.280490 4.000818 11 12 13 14 15 11 C 0.000000 12 H 1.085092 0.000000 13 H 1.086995 1.755032 0.000000 14 C 1.546975 2.163545 2.157171 0.000000 15 H 2.163545 3.053453 2.493999 1.085092 0.000000 16 H 2.157171 2.493999 3.045777 1.086995 1.755032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 3.063902 -0.143144 0.120698 2 1 0 3.170989 -1.199111 0.288601 3 1 0 3.956855 0.447911 0.191188 4 6 0 1.898656 0.397464 -0.157539 5 1 0 1.829400 1.460387 -0.312849 6 6 0 -1.898657 -0.397463 0.157542 7 1 0 -1.829401 -1.460386 0.312855 8 6 0 -3.063901 0.143143 -0.120702 9 1 0 -3.170988 1.199110 -0.288611 10 1 0 -3.956854 -0.447912 -0.191194 11 6 0 0.603267 -0.376888 -0.303818 12 1 0 0.706309 -1.341070 0.183175 13 1 0 0.407400 -0.556235 -1.357871 14 6 0 -0.603268 0.376889 0.303820 15 1 0 -0.706309 1.341070 -0.183173 16 1 0 -0.407400 0.556235 1.357874 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7746203 1.3030733 1.2633679 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7678373198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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) 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 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690133987 A.U. after 10 cycles Convg = 0.6469D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001357440 0.001176422 0.000628171 2 1 0.000677501 -0.000028373 0.000021592 3 1 0.000344023 0.000241402 0.000412278 4 6 -0.003984410 -0.000495562 -0.000134310 5 1 -0.000287842 -0.001161956 -0.000261492 6 6 0.003984412 0.000495295 0.000134332 7 1 0.000287826 0.001162085 0.000261477 8 6 -0.001357441 -0.001176602 -0.000628148 9 1 -0.000677503 0.000028480 -0.000021600 10 1 -0.000344026 -0.000241315 -0.000412284 11 6 0.001417659 0.000424471 -0.000851942 12 1 -0.000451042 -0.001253008 0.000508859 13 1 -0.000266113 0.000311567 -0.000303561 14 6 -0.001417667 -0.000424348 0.000851944 15 1 0.000451038 0.001253011 -0.000508852 16 1 0.000266146 -0.000311571 0.000303535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984412 RMS 0.001066086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002675941 RMS 0.000764000 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.13D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 1.38656. Iteration 1 RMS(Cart)= 0.09323500 RMS(Int)= 0.00325773 Iteration 2 RMS(Cart)= 0.00434900 RMS(Int)= 0.00005684 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R2 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R3 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R4 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R5 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R6 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R7 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R8 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R9 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R10 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R11 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R12 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R13 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R14 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R15 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 A1 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A2 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A3 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A4 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A5 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A6 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A7 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A8 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A9 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A10 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A11 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A12 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A13 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A14 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A15 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A16 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A17 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A18 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A19 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A20 1.90643 0.00081 0.02123 0.00000 0.02123 1.92765 A21 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A22 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A23 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A24 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 D1 3.13427 -0.00004 0.00124 0.00000 0.00135 3.13562 D2 -0.02463 0.00012 -0.01534 0.00000 -0.01545 -0.04008 D3 -0.00789 0.00009 -0.00342 0.00000 -0.00331 -0.01120 D4 3.11639 0.00025 -0.02000 0.00000 -0.02011 3.09629 D5 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D6 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 D7 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30543 D8 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D9 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D10 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D11 -3.13426 0.00004 -0.00122 0.00000 -0.00134 -3.13560 D12 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 D13 0.02463 -0.00012 0.01534 0.00000 0.01545 0.04008 D14 -3.11640 -0.00025 0.01998 0.00000 0.02010 -3.09630 D15 0.69456 0.00063 0.17418 0.00000 0.17410 0.86866 D16 2.81425 0.00066 0.18305 0.00000 0.18295 2.99720 D17 -1.41351 0.00072 0.17825 0.00000 0.17819 -1.23531 D18 -2.46375 0.00079 0.15826 0.00000 0.15833 -2.30541 D19 -0.34405 0.00082 0.16712 0.00000 0.16719 -0.17687 D20 1.71137 0.00087 0.16233 0.00000 0.16243 1.87380 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D23 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D24 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D27 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D28 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.253470 0.001800 NO RMS Displacement 0.093505 0.001200 NO Predicted change in Energy=-1.151713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037909 0.073010 -0.020108 2 1 0 0.045414 0.255116 1.038053 3 1 0 0.895654 0.025634 -0.547919 4 6 0 -1.193018 -0.086199 -0.626640 5 1 0 -1.221657 -0.261118 -1.691946 6 6 0 -4.894874 0.812191 -0.020845 7 1 0 -4.866235 0.987108 1.044462 8 6 0 -6.049983 0.652970 -0.627375 9 1 0 -6.133306 0.470849 -1.685533 10 1 0 -6.983545 0.700334 -0.099561 11 6 0 -2.540958 -0.090167 0.042454 12 1 0 -2.452495 0.234113 1.077987 13 1 0 -2.936207 -1.105663 0.061272 14 6 0 -3.546934 0.816157 -0.689939 15 1 0 -3.635398 0.491878 -1.725472 16 1 0 -3.151686 1.831653 -0.708757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076944 0.000000 3 H 1.073484 1.814077 0.000000 4 C 1.314346 2.102715 2.093144 0.000000 5 H 2.075559 3.053664 2.423640 1.079951 0.000000 6 C 4.912892 5.083114 5.867427 3.857179 4.175775 7 H 5.028083 4.965899 6.054707 4.175774 4.725352 8 C 6.070434 6.331335 6.974363 4.912889 5.028082 9 H 6.331333 6.755815 7.134329 5.083109 4.965895 10 H 6.974361 7.134329 7.920734 5.867423 6.054704 11 C 2.509143 2.792805 3.488876 1.504874 2.185846 12 H 2.657441 2.498316 3.727886 2.143510 3.071278 13 H 3.129861 3.419925 4.041547 2.133363 2.593591 14 C 3.648863 4.025629 4.514608 2.521741 2.751628 15 H 4.003205 4.608851 4.704726 2.739859 2.528690 16 H 3.641795 3.969668 4.434922 2.742495 3.011871 6 7 8 9 10 6 C 0.000000 7 H 1.079951 0.000000 8 C 1.314346 2.075559 0.000000 9 H 2.102715 3.053664 1.076944 0.000000 10 H 2.093144 2.423640 1.073484 1.814077 0.000000 11 C 2.521741 2.751627 3.648860 4.025622 4.514602 12 H 2.739858 2.528689 4.003202 4.608845 4.704721 13 H 2.742495 3.011870 3.641788 3.969654 4.434911 14 C 1.504874 2.185846 2.509143 2.792805 3.488876 15 H 2.143510 3.071278 2.657440 2.498315 3.727885 16 H 2.133362 2.593591 3.129864 3.419932 4.041553 11 12 13 14 15 11 C 0.000000 12 H 1.088720 0.000000 13 H 1.089866 1.750053 0.000000 14 C 1.539419 2.159198 2.151906 0.000000 15 H 2.159198 3.053701 2.496689 1.088720 0.000000 16 H 2.151906 2.496690 3.044208 1.089866 1.750053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 -3.028052 0.154370 0.140054 2 1 0 -3.137176 1.210127 0.322475 3 1 0 -3.931404 -0.418308 0.231505 4 6 0 -1.878626 -0.398561 -0.177110 5 1 0 -1.822182 -1.463962 -0.344534 6 6 0 1.878627 0.398561 0.177116 7 1 0 1.822182 1.463961 0.344538 8 6 0 3.028051 -0.154369 -0.140060 9 1 0 3.137172 -1.210124 -0.322496 10 1 0 3.931400 0.418312 -0.231523 11 6 0 -0.579980 0.334261 -0.379925 12 1 0 -0.672818 1.369476 -0.055855 13 1 0 -0.334761 0.355562 -1.441632 14 6 0 0.579981 -0.334262 0.379930 15 1 0 0.672819 -1.369477 0.055859 16 1 0 0.334762 -0.355563 1.441637 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492250 1.3261754 1.2944953 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5428726973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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) 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 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691114351 A.U. after 12 cycles Convg = 0.4777D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004193407 0.001726088 0.002922675 2 1 -0.002646351 -0.000900852 -0.001259891 3 1 -0.000717302 0.000806795 -0.001746780 4 6 -0.000370676 -0.003665344 -0.003282515 5 1 0.001777901 -0.000137048 0.001849531 6 6 0.000370735 0.003664185 0.003282669 7 1 -0.001777957 0.000137672 -0.001849636 8 6 -0.004193390 -0.001727481 -0.002922423 9 1 0.002646310 0.000901603 0.001259780 10 1 0.000717276 -0.000806195 0.001746671 11 6 -0.000468244 -0.002129156 0.006961897 12 1 0.001233417 -0.000753861 -0.002172150 13 1 0.000818886 0.001722986 -0.001306101 14 6 0.000468142 0.002129759 -0.006961905 15 1 -0.001233437 0.000753869 0.002172171 16 1 -0.000818718 -0.001723018 0.001306006 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961905 RMS 0.002406978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393372 RMS 0.001462350 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00172 0.00237 0.00237 0.01274 0.01336 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03969 Eigenvalues --- 0.04001 0.05323 0.05336 0.09070 0.09155 Eigenvalues --- 0.12697 0.12745 0.15445 0.15995 0.16000 Eigenvalues --- 0.16000 0.16007 0.16121 0.20851 0.21934 Eigenvalues --- 0.22001 0.23411 0.27609 0.28519 0.30300 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37421 Eigenvalues --- 0.53930 0.595191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66225806D-03. Quartic linear search produced a step of 0.02926. Iteration 1 RMS(Cart)= 0.07976113 RMS(Int)= 0.00231297 Iteration 2 RMS(Cart)= 0.00364226 RMS(Int)= 0.00009576 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R2 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R3 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R4 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R5 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R6 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R7 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R8 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R9 2.03513 -0.00160 0.00013 -0.00351 -0.00338 2.03175 R10 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R11 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R12 2.05955 -0.00192 0.00016 -0.00474 -0.00458 2.05497 R13 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92312 R14 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R15 2.05955 -0.00192 0.00016 -0.00474 -0.00458 2.05497 A1 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A2 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A3 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A4 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A5 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A6 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A7 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A8 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A9 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A10 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A11 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A12 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A13 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A14 1.91237 -0.00061 0.00010 -0.00384 -0.00374 1.90863 A15 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A16 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A17 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A18 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A19 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A20 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A21 1.91237 -0.00061 0.00010 -0.00384 -0.00374 1.90863 A22 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A23 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A24 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 D1 3.13562 0.00005 0.00004 -0.01001 -0.00986 3.12576 D2 -0.04008 0.00090 -0.00045 0.03675 0.03619 -0.00389 D3 -0.01120 0.00054 -0.00010 0.00439 0.00441 -0.00679 D4 3.09629 0.00138 -0.00059 0.05116 0.05046 -3.13644 D5 0.17688 -0.00114 -0.00489 -0.16160 -0.16656 0.01032 D6 -1.87379 -0.00077 -0.00475 -0.16118 -0.16602 -2.03980 D7 2.30543 -0.00077 -0.00463 -0.16058 -0.16529 2.14013 D8 -2.99721 -0.00039 -0.00535 -0.11732 -0.12259 -3.11980 D9 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11327 D10 -0.86866 -0.00002 -0.00509 -0.11630 -0.12132 -0.98998 D11 -3.13560 -0.00005 -0.00004 0.00998 0.00983 -3.12577 D12 0.01120 -0.00054 0.00010 -0.00439 -0.00440 0.00680 D13 0.04008 -0.00090 0.00045 -0.03676 -0.03620 0.00389 D14 -3.09630 -0.00138 0.00059 -0.05113 -0.05044 3.13645 D15 0.86866 0.00002 0.00509 0.11631 0.12133 0.98999 D16 2.99720 0.00039 0.00535 0.11733 0.12260 3.11980 D17 -1.23531 0.00002 0.00521 0.11691 0.12206 -1.11326 D18 -2.30541 0.00077 0.00463 0.16057 0.16528 -2.14013 D19 -0.17687 0.00114 0.00489 0.16159 0.16655 -0.01032 D20 1.87380 0.00077 0.00475 0.16117 0.16600 2.03980 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.00145 0.00055 -0.00062 0.00554 0.00492 1.00637 D23 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D24 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00637 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D27 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D28 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.231629 0.001800 NO RMS Displacement 0.080176 0.001200 NO Predicted change in Energy=-1.044210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063453 0.098094 -0.029336 2 1 0 -0.012174 0.347197 1.015305 3 1 0 0.874785 0.074186 -0.550810 4 6 0 -1.204650 -0.152458 -0.635413 5 1 0 -1.208957 -0.383691 -1.688263 6 6 0 -4.883241 0.878439 -0.012070 7 1 0 -4.878935 1.109680 1.040778 8 6 0 -6.024439 0.627886 -0.618147 9 1 0 -6.075718 0.378785 -1.662788 10 1 0 -6.962678 0.651804 -0.096675 11 6 0 -2.561840 -0.133166 0.022070 12 1 0 -2.463359 0.128834 1.071476 13 1 0 -2.997248 -1.128717 -0.020724 14 6 0 -3.526052 0.859147 -0.669554 15 1 0 -3.624533 0.597147 -1.718960 16 1 0 -3.090644 1.854698 -0.626760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075154 0.000000 3 H 1.073684 1.820424 0.000000 4 C 1.316221 2.096789 2.093461 0.000000 5 H 2.072761 3.045614 2.417733 1.077952 0.000000 6 C 4.882581 5.006497 5.838830 3.870832 4.231189 7 H 5.035605 4.926195 6.058935 4.231191 4.811087 8 C 6.013379 6.236528 6.921735 4.882581 5.035603 9 H 6.236528 6.628707 7.045479 5.006498 4.926193 10 H 6.921736 7.045480 7.871830 5.838832 6.058936 11 C 2.509594 2.778140 3.490212 1.508185 2.195062 12 H 2.640507 2.461533 3.711873 2.139379 3.074470 13 H 3.179983 3.487456 4.089084 2.131744 2.556117 14 C 3.602592 3.930417 4.471871 2.532472 2.819812 15 H 3.973056 4.537380 4.677813 2.755325 2.607296 16 H 3.550557 3.800778 4.347484 2.754219 3.110935 6 7 8 9 10 6 C 0.000000 7 H 1.077952 0.000000 8 C 1.316221 2.072761 0.000000 9 H 2.096789 3.045614 1.075154 0.000000 10 H 2.093461 2.417733 1.073684 1.820424 0.000000 11 C 2.532472 2.819816 3.602592 3.930417 4.471873 12 H 2.755325 2.607300 3.973056 4.537380 4.677815 13 H 2.754219 3.110941 3.550556 3.800778 4.347488 14 C 1.508185 2.195062 2.509594 2.778140 3.490212 15 H 2.139379 3.074470 2.640507 2.461533 3.711873 16 H 2.131744 2.556115 3.179984 3.487456 4.089082 11 12 13 14 15 11 C 0.000000 12 H 1.086092 0.000000 13 H 1.087444 1.749107 0.000000 14 C 1.546846 2.166532 2.156900 0.000000 15 H 2.166532 3.058460 2.501219 1.086092 0.000000 16 H 2.156900 2.501220 3.045779 1.087444 1.749106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 2.997290 -0.182636 0.151929 2 1 0 3.057503 -1.248611 0.278532 3 1 0 3.905195 0.361517 0.331934 4 6 0 1.879316 0.420717 -0.192363 5 1 0 1.862562 1.493793 -0.293395 6 6 0 -1.879316 -0.420717 0.192362 7 1 0 -1.862564 -1.493792 0.293403 8 6 0 -2.997289 0.182636 -0.151930 9 1 0 -3.057504 1.248611 -0.278532 10 1 0 -3.905197 -0.361516 -0.331926 11 6 0 0.563983 -0.268453 -0.456114 12 1 0 0.669178 -1.339564 -0.310343 13 1 0 0.276883 -0.112324 -1.493289 14 6 0 -0.563983 0.268453 0.456114 15 1 0 -0.669178 1.339564 0.310343 16 1 0 -0.276883 0.112324 1.493289 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538533 1.3394089 1.3161622 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6060534162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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) 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 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692217975 A.U. after 12 cycles Convg = 0.4958D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519422 0.001399434 0.000509208 2 1 -0.000943220 -0.000680026 -0.000149215 3 1 -0.000480908 -0.000350118 -0.000534883 4 6 0.000361190 0.000997778 -0.001458301 5 1 0.000448665 -0.000687330 0.000708311 6 6 -0.000361251 -0.000996967 0.001458171 7 1 -0.000448622 0.000686933 -0.000708236 8 6 -0.000519490 -0.001398624 -0.000509394 9 1 0.000943262 0.000679637 0.000149303 10 1 0.000480953 0.000349718 0.000534968 11 6 0.000115631 -0.002765852 0.003385289 12 1 0.000430186 0.000120913 -0.000736154 13 1 -0.000505032 0.000905037 -0.000641423 14 6 -0.000115507 0.002765435 -0.003385262 15 1 -0.000430178 -0.000120939 0.000736136 16 1 0.000504898 -0.000905028 0.000641481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385289 RMS 0.001123177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001183915 RMS 0.000577094 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.06D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.01263 0.01462 Eigenvalues --- 0.02637 0.02681 0.02682 0.02942 0.03921 Eigenvalues --- 0.04000 0.05109 0.05329 0.09095 0.09473 Eigenvalues --- 0.12073 0.12705 0.13784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16079 0.20547 0.21947 Eigenvalues --- 0.22000 0.24034 0.27751 0.28519 0.30341 Eigenvalues --- 0.36428 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37454 Eigenvalues --- 0.53930 0.596631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72795425D-04. Quartic linear search produced a step of 0.47775. Iteration 1 RMS(Cart)= 0.07649063 RMS(Int)= 0.00210103 Iteration 2 RMS(Cart)= 0.00279091 RMS(Int)= 0.00006160 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02986 R2 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R3 2.48730 -0.00079 0.00169 -0.00294 -0.00125 2.48605 R4 2.03703 -0.00055 -0.00181 -0.00081 -0.00261 2.03442 R5 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R6 2.03703 -0.00055 -0.00181 -0.00081 -0.00261 2.03442 R7 2.48730 -0.00079 0.00169 -0.00294 -0.00125 2.48605 R8 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R9 2.03175 -0.00035 -0.00162 -0.00027 -0.00189 2.02986 R10 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R11 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R12 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R13 2.92312 0.00113 0.00671 0.00168 0.00839 2.93150 R14 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R15 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 A1 2.02126 0.00118 0.00640 0.00571 0.01199 2.03325 A2 2.13277 -0.00081 -0.00512 -0.00345 -0.00870 2.12407 A3 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A4 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A5 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A6 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A7 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A8 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A9 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A10 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A11 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A12 2.02126 0.00118 0.00640 0.00571 0.01199 2.03325 A13 1.92059 -0.00002 -0.00337 -0.00150 -0.00492 1.91568 A14 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A15 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94478 A16 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A17 1.91111 0.00041 0.00179 -0.00112 0.00063 1.91174 A18 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A19 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94478 A20 1.92059 -0.00002 -0.00337 -0.00150 -0.00492 1.91568 A21 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A22 1.91111 0.00041 0.00179 -0.00112 0.00063 1.91174 A23 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A24 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 D1 3.12576 0.00055 -0.00471 0.03702 0.03234 -3.12509 D2 -0.00389 0.00036 0.01729 0.00355 0.02080 0.01691 D3 -0.00679 -0.00005 0.00211 0.00173 0.00388 -0.00292 D4 -3.13644 -0.00024 0.02411 -0.03174 -0.00766 3.13908 D5 0.01032 0.00017 -0.07958 -0.05199 -0.13160 -0.12128 D6 -2.03980 -0.00061 -0.07931 -0.06690 -0.14626 -2.18606 D7 2.14013 -0.00009 -0.07897 -0.06168 -0.14064 1.99949 D8 -3.11980 -0.00001 -0.05857 -0.08413 -0.14268 3.02071 D9 1.11327 -0.00079 -0.05831 -0.09904 -0.15734 0.95592 D10 -0.98998 -0.00027 -0.05796 -0.09382 -0.15172 -1.14171 D11 -3.12577 -0.00055 0.00470 -0.03698 -0.03231 3.12510 D12 0.00680 0.00005 -0.00210 -0.00173 -0.00388 0.00292 D13 0.00389 -0.00036 -0.01729 -0.00355 -0.02080 -0.01692 D14 3.13645 0.00024 -0.02410 0.03170 0.00764 -3.13910 D15 0.98999 0.00027 0.05797 0.09379 0.15170 1.14170 D16 3.11980 0.00000 0.05857 0.08410 0.14266 -3.02072 D17 -1.11326 0.00079 0.05831 0.09902 0.15732 -0.95594 D18 -2.14013 0.00009 0.07896 0.06169 0.14065 -1.99949 D19 -0.01032 -0.00017 0.07957 0.05200 0.13161 0.12129 D20 2.03980 0.00061 0.07931 0.06691 0.14626 2.18607 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 1.00637 0.00050 0.00235 0.00982 0.01217 1.01854 D23 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D24 -1.00637 -0.00050 -0.00235 -0.00982 -0.01217 -1.01853 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D27 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D28 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.220350 0.001800 NO RMS Displacement 0.076737 0.001200 NO Predicted change in Energy=-3.945950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098523 0.135989 -0.044045 2 1 0 -0.078126 0.434687 0.987540 3 1 0 0.846783 0.101774 -0.551510 4 6 0 -1.221093 -0.191238 -0.646917 5 1 0 -1.200037 -0.500296 -1.677955 6 6 0 -4.866799 0.917227 -0.000568 7 1 0 -4.887853 1.226275 1.030472 8 6 0 -5.989369 0.589995 -0.603438 9 1 0 -6.009767 0.291293 -1.635022 10 1 0 -6.934674 0.624198 -0.095968 11 6 0 -2.584133 -0.170884 0.000552 12 1 0 -2.483363 0.033139 1.060776 13 1 0 -3.058119 -1.141965 -0.105792 14 6 0 -3.503760 0.896871 -0.648038 15 1 0 -3.604530 0.692848 -1.708262 16 1 0 -3.029774 1.867952 -0.541694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074153 0.000000 3 H 1.073451 1.826189 0.000000 4 C 1.315559 2.090361 2.090711 0.000000 5 H 2.070713 3.039365 2.412641 1.076568 0.000000 6 C 4.832047 4.913308 5.797717 3.864923 4.274124 7 H 5.028020 4.874621 6.054191 4.274120 4.890461 8 C 5.934737 6.123572 6.853761 4.832046 5.028023 9 H 6.123572 6.487123 6.944220 4.913307 4.874624 10 H 6.853758 6.944217 7.812267 5.797713 6.054191 11 C 2.504878 2.760604 3.485728 1.509141 2.200368 12 H 2.630337 2.439625 3.700548 2.135389 3.071177 13 H 3.224311 3.544230 4.122355 2.138074 2.517122 14 C 3.541099 3.824095 4.423655 2.528745 2.884431 15 H 3.920688 4.446293 4.636986 2.754783 2.684417 16 H 3.440869 3.620088 4.259951 2.742747 3.201191 6 7 8 9 10 6 C 0.000000 7 H 1.076568 0.000000 8 C 1.315559 2.070713 0.000000 9 H 2.090361 3.039366 1.074153 0.000000 10 H 2.090711 2.412641 1.073451 1.826189 0.000000 11 C 2.528745 2.884426 3.541098 3.824092 4.423650 12 H 2.754783 2.684411 3.920685 4.446290 4.636979 13 H 2.742748 3.201185 3.440867 3.620083 4.259942 14 C 1.509141 2.200368 2.504878 2.760604 3.485728 15 H 2.135389 3.071177 2.630337 2.439626 3.700549 16 H 2.138073 2.517124 3.224312 3.544231 4.122358 11 12 13 14 15 11 C 0.000000 12 H 1.084369 0.000000 13 H 1.085803 1.752739 0.000000 14 C 1.551285 2.169629 2.156265 0.000000 15 H 2.169629 3.059380 2.496601 1.084369 0.000000 16 H 2.156265 2.496601 3.041449 1.085803 1.752739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 -2.955440 0.222125 0.145983 2 1 0 -2.970090 1.296153 0.138721 3 1 0 -3.876454 -0.267701 0.399166 4 6 0 -1.870896 -0.456526 -0.160436 5 1 0 -1.898756 -1.532728 -0.156941 6 6 0 1.870896 0.456526 0.160439 7 1 0 1.898753 1.532728 0.156935 8 6 0 2.955440 -0.222124 -0.145984 9 1 0 2.970090 -1.296152 -0.138726 10 1 0 3.876449 0.267702 -0.399181 11 6 0 -0.544001 0.160738 -0.529005 12 1 0 -0.652907 1.235604 -0.622048 13 1 0 -0.212378 -0.222442 -1.489301 14 6 0 0.544002 -0.160739 0.529007 15 1 0 0.652908 -1.235605 0.622049 16 1 0 0.212378 0.222441 1.489302 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9224734 1.3639520 1.3466076 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1273067835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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) 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 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692484780 A.U. after 12 cycles Convg = 0.5131D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433209 -0.000893851 0.000285778 2 1 0.000345752 0.000622390 0.000210508 3 1 -0.000012590 0.000666371 0.000125385 4 6 -0.000356131 -0.001519104 -0.000129035 5 1 -0.000355621 0.000562574 -0.000479281 6 6 0.000356241 0.001517667 0.000129376 7 1 0.000355562 -0.000561953 0.000479107 8 6 -0.000433123 0.000892886 -0.000285490 9 1 -0.000345814 -0.000621906 -0.000210646 10 1 0.000012520 -0.000665811 -0.000125559 11 6 0.000804574 -0.000182239 -0.000298001 12 1 -0.000415460 0.000191983 0.000302007 13 1 0.000030971 0.000205992 0.000044652 14 6 -0.000804777 0.000182959 0.000297929 15 1 0.000415455 -0.000191950 -0.000301983 16 1 -0.000030767 -0.000206007 -0.000044747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519104 RMS 0.000512950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037094 RMS 0.000343888 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 6.76D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01575 Eigenvalues --- 0.02681 0.02682 0.02684 0.03340 0.04078 Eigenvalues --- 0.04082 0.05151 0.05361 0.08982 0.09233 Eigenvalues --- 0.12310 0.12630 0.13829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.20460 0.21958 Eigenvalues --- 0.22000 0.23748 0.27732 0.28519 0.30415 Eigenvalues --- 0.36487 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37262 0.37474 Eigenvalues --- 0.53930 0.602541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.54527840D-05. Quartic linear search produced a step of -0.20038. Iteration 1 RMS(Cart)= 0.00820293 RMS(Int)= 0.00006868 Iteration 2 RMS(Cart)= 0.00009353 RMS(Int)= 0.00002748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02986 0.00038 0.00038 0.00065 0.00103 2.03088 R2 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R3 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R4 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R5 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R6 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R7 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R8 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R9 2.02986 0.00038 0.00038 0.00065 0.00103 2.03088 R10 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R11 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R12 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R13 2.93150 0.00055 -0.00168 0.00255 0.00087 2.93237 R14 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R15 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 A1 2.03325 -0.00048 -0.00240 -0.00038 -0.00283 2.03042 A2 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A3 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A4 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A5 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A6 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A7 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A8 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A9 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A10 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A11 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A12 2.03325 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A13 1.91568 0.00035 0.00099 0.00274 0.00373 1.91941 A14 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A15 1.94478 -0.00001 0.00192 -0.00358 -0.00165 1.94313 A16 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A17 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A18 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A19 1.94478 -0.00001 0.00192 -0.00358 -0.00165 1.94313 A20 1.91568 0.00035 0.00099 0.00274 0.00373 1.91941 A21 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A22 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A23 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A24 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 D1 -3.12509 -0.00069 -0.00648 -0.01644 -0.02293 3.13517 D2 0.01691 -0.00017 -0.00417 0.00613 0.00198 0.01889 D3 -0.00292 0.00026 -0.00078 -0.00007 -0.00085 -0.00377 D4 3.13908 0.00078 0.00154 0.02251 0.02405 -3.12005 D5 -0.12128 -0.00010 0.02637 -0.03591 -0.00953 -0.13081 D6 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19899 D7 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D8 3.02071 0.00040 0.02859 -0.01414 0.01444 3.03515 D9 0.95592 0.00021 0.03153 -0.02047 0.01105 0.96697 D10 -1.14171 0.00026 0.03040 -0.01727 0.01311 -1.12860 D11 3.12510 0.00069 0.00648 0.01642 0.02291 -3.13517 D12 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 D13 -0.01692 0.00017 0.00417 -0.00613 -0.00198 -0.01889 D14 -3.13910 -0.00078 -0.00153 -0.02249 -0.02403 3.12005 D15 1.14170 -0.00026 -0.03040 0.01729 -0.01310 1.12860 D16 -3.02072 -0.00040 -0.02859 0.01415 -0.01443 -3.03515 D17 -0.95594 -0.00021 -0.03152 0.02048 -0.01103 -0.96697 D18 -1.99949 0.00024 -0.02818 0.03904 0.01085 -1.98863 D19 0.12129 0.00010 -0.02637 0.03591 0.00952 0.13081 D20 2.18607 0.00029 -0.02931 0.04223 0.01292 2.19898 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.01854 -0.00023 -0.00244 0.00031 -0.00212 1.01641 D23 -1.02884 -0.00004 -0.00051 0.00057 0.00005 -1.02879 D24 -1.01853 0.00023 0.00244 -0.00032 0.00212 -1.01641 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D27 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D28 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.022407 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-6.113562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102277 0.131979 -0.042876 2 1 0 -0.080204 0.439341 0.986694 3 1 0 0.840995 0.113631 -0.554621 4 6 0 -1.224770 -0.200789 -0.643861 5 1 0 -1.207869 -0.498055 -1.678893 6 6 0 -4.863122 0.926770 -0.003622 7 1 0 -4.880024 1.224040 1.031409 8 6 0 -5.985615 0.594003 -0.604608 9 1 0 -6.007688 0.286642 -1.634178 10 1 0 -6.928888 0.612356 -0.092864 11 6 0 -2.587990 -0.173711 0.001884 12 1 0 -2.491460 0.030875 1.062880 13 1 0 -3.069077 -1.141003 -0.105990 14 6 0 -3.499902 0.899693 -0.649367 15 1 0 -3.596432 0.695108 -1.710363 16 1 0 -3.018815 1.866986 -0.541493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074696 0.000000 3 H 1.073304 1.824924 0.000000 4 C 1.316021 2.092489 2.091461 0.000000 5 H 2.072638 3.042317 2.415779 1.077007 0.000000 6 C 4.826891 4.908627 5.788069 3.862499 4.265856 7 H 5.017325 4.863746 6.039748 4.265858 4.878121 8 C 5.928127 6.118011 6.843673 4.826891 5.017324 9 H 6.118010 6.482851 6.935405 4.908627 4.863745 10 H 6.843674 6.935406 7.799553 5.788070 6.039748 11 C 2.504840 2.763092 3.485714 1.508671 2.198851 12 H 2.634599 2.446795 3.705187 2.138021 3.073222 13 H 3.228990 3.553141 4.130865 2.138873 2.520219 14 C 3.535686 3.818764 4.412511 2.527314 2.875246 15 H 3.912384 4.438851 4.622187 2.750425 2.670180 16 H 3.430023 3.606794 4.239405 2.739483 3.188514 6 7 8 9 10 6 C 0.000000 7 H 1.077007 0.000000 8 C 1.316021 2.072638 0.000000 9 H 2.092489 3.042317 1.074696 0.000000 10 H 2.091461 2.415779 1.073304 1.824924 0.000000 11 C 2.527313 2.875247 3.535686 3.818764 4.412513 12 H 2.750425 2.670182 3.912385 4.438852 4.622189 13 H 2.739482 3.188516 3.430024 3.606794 4.239408 14 C 1.508671 2.198851 2.504840 2.763092 3.485714 15 H 2.138021 3.073221 2.634599 2.446795 3.705187 16 H 2.138873 2.520218 3.228990 3.553141 4.130864 11 12 13 14 15 11 C 0.000000 12 H 1.084844 0.000000 13 H 1.085696 1.753054 0.000000 14 C 1.551743 2.168776 2.155298 0.000000 15 H 2.168776 3.058275 2.494678 1.084844 0.000000 16 H 2.155299 2.494678 3.039768 1.085696 1.753054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 -2.952186 -0.222542 -0.144021 2 1 0 -2.967250 -1.297127 -0.140464 3 1 0 -3.868337 0.265578 -0.416764 4 6 0 -1.868940 0.457348 0.166199 5 1 0 -1.890724 1.533938 0.145643 6 6 0 1.868939 -0.457348 -0.166198 7 1 0 1.890725 -1.533938 -0.145645 8 6 0 2.952186 0.222542 0.144021 9 1 0 2.967250 1.297127 0.140463 10 1 0 3.868338 -0.265578 0.416759 11 6 0 -0.541350 -0.158486 0.532728 12 1 0 -0.646223 -1.233740 0.631302 13 1 0 -0.203310 0.229848 1.488584 14 6 0 0.541350 0.158486 -0.532727 15 1 0 0.646223 1.233740 -0.631302 16 1 0 0.203310 -0.229849 -1.488583 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332632 1.3668614 1.3499652 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1831733544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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) 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 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692528353 A.U. after 12 cycles Convg = 0.7367D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048072 0.000376373 -0.000069202 2 1 0.000054876 -0.000246830 0.000035900 3 1 0.000105781 -0.000132433 0.000079173 4 6 -0.000131503 0.000337524 -0.000260864 5 1 0.000058612 -0.000201567 0.000114443 6 6 0.000131434 -0.000336950 0.000260750 7 1 -0.000058592 0.000201352 -0.000114391 8 6 -0.000048066 -0.000376164 0.000069136 9 1 -0.000054868 0.000246716 -0.000035866 10 1 -0.000105757 0.000132266 -0.000079127 11 6 0.000116970 -0.000633850 0.000324165 12 1 -0.000012173 -0.000051191 -0.000045174 13 1 0.000096635 0.000056614 0.000116773 14 6 -0.000116889 0.000633566 -0.000324143 15 1 0.000012174 0.000051183 0.000045170 16 1 -0.000096704 -0.000056608 -0.000116742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633850 RMS 0.000209792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664762 RMS 0.000125788 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 7.13D-01 RLast= 6.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01261 0.01646 Eigenvalues --- 0.02652 0.02681 0.02681 0.03898 0.04093 Eigenvalues --- 0.04532 0.05158 0.05372 0.08956 0.09157 Eigenvalues --- 0.12291 0.12619 0.13828 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.20269 0.21956 Eigenvalues --- 0.22001 0.23442 0.27718 0.28519 0.30111 Eigenvalues --- 0.36509 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37506 Eigenvalues --- 0.53930 0.595951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48393293D-06. Quartic linear search produced a step of -0.22213. Iteration 1 RMS(Cart)= 0.00699106 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R2 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R3 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R4 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R5 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R6 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R7 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R8 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R9 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R10 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R11 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R12 2.05167 -0.00010 0.00005 -0.00030 -0.00026 2.05141 R13 2.93237 0.00066 -0.00019 0.00204 0.00184 2.93421 R14 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R15 2.05167 -0.00010 0.00005 -0.00030 -0.00026 2.05141 A1 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A2 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A3 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A4 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A5 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A6 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A7 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A8 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A9 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A10 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A11 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A12 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A13 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A14 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A15 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A16 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A17 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A18 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A19 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A20 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A21 1.91971 -0.00001 -0.00040 -0.00007 -0.00046 1.91924 A22 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A23 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A24 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 D1 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 D2 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D3 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 D4 -3.12005 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D5 -0.13081 0.00007 0.00212 0.01019 0.01231 -0.11850 D6 -2.19899 0.00014 0.00287 0.01062 0.01348 -2.18550 D7 1.98863 0.00008 0.00241 0.01016 0.01257 2.00120 D8 3.03515 -0.00008 -0.00321 0.00973 0.00652 3.04167 D9 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D10 -1.12860 -0.00008 -0.00291 0.00969 0.00678 -1.12181 D11 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D12 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 D13 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D14 3.12005 0.00022 0.00534 -0.00008 0.00526 3.12531 D15 1.12860 0.00008 0.00291 -0.00970 -0.00679 1.12181 D16 -3.03515 0.00008 0.00321 -0.00973 -0.00653 -3.04167 D17 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D18 -1.98863 -0.00008 -0.00241 -0.01016 -0.01257 -2.00120 D19 0.13081 -0.00007 -0.00212 -0.01019 -0.01231 0.11850 D20 2.19898 -0.00014 -0.00287 -0.01062 -0.01348 2.18550 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D23 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D24 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D27 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D28 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.017869 0.001800 NO RMS Displacement 0.006987 0.001200 NO Predicted change in Energy=-7.097589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098192 0.130888 -0.042260 2 1 0 -0.074245 0.429886 0.989690 3 1 0 0.845268 0.109995 -0.553686 4 6 0 -1.222231 -0.195803 -0.644231 5 1 0 -1.206203 -0.491227 -1.679735 6 6 0 -4.865661 0.921786 -0.003253 7 1 0 -4.881689 1.217210 1.032251 8 6 0 -5.989700 0.595096 -0.605223 9 1 0 -6.013648 0.296098 -1.637174 10 1 0 -6.933160 0.615989 -0.093798 11 6 0 -2.584986 -0.170840 0.003542 12 1 0 -2.487467 0.038512 1.063450 13 1 0 -3.061850 -1.140669 -0.098796 14 6 0 -3.502906 0.896823 -0.651025 15 1 0 -3.600425 0.687471 -1.710933 16 1 0 -3.026042 1.866652 -0.548688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091952 0.000000 5 H 2.072689 3.042303 2.416192 1.076940 0.000000 6 C 4.832784 4.917883 5.794539 3.864510 4.266008 7 H 5.021605 4.871674 6.044762 4.266008 4.876763 8 C 5.936522 6.128920 6.852355 4.832784 5.021605 9 H 6.128920 6.495755 6.946460 4.917883 4.871675 10 H 6.852355 6.946459 7.808422 5.794539 6.044763 11 C 2.505451 2.763546 3.486547 1.509084 2.199343 12 H 2.634343 2.445865 3.705045 2.138200 3.073649 13 H 3.225418 3.546439 4.127548 2.138800 2.522809 14 C 3.542503 3.829582 4.419863 2.528904 2.873981 15 H 3.919170 4.449008 4.629998 2.752060 2.668820 16 H 3.441171 3.625468 4.251224 2.741639 3.186012 6 7 8 9 10 6 C 0.000000 7 H 1.076940 0.000000 8 C 1.316267 2.072689 0.000000 9 H 2.092620 3.042303 1.074661 0.000000 10 H 2.091952 2.416192 1.073363 1.824786 0.000000 11 C 2.528904 2.873981 3.542503 3.829582 4.419863 12 H 2.752060 2.668820 3.919170 4.449008 4.629998 13 H 2.741639 3.186012 3.441171 3.625468 4.251225 14 C 1.509084 2.199343 2.505451 2.763546 3.486547 15 H 2.138200 3.073649 2.634343 2.445865 3.705045 16 H 2.138800 2.522809 3.225418 3.546439 4.127548 11 12 13 14 15 11 C 0.000000 12 H 1.084778 0.000000 13 H 1.085560 1.752483 0.000000 14 C 1.552719 2.169617 2.156585 0.000000 15 H 2.169617 3.058926 2.496226 1.084778 0.000000 16 H 2.156585 2.496226 3.040997 1.085560 1.752483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 2.956538 0.218972 -0.146658 2 1 0 2.975255 1.293448 -0.153479 3 1 0 3.873089 -0.274626 -0.408198 4 6 0 1.870465 -0.454210 0.169303 5 1 0 1.890611 -1.530956 0.165736 6 6 0 -1.870465 0.454210 -0.169303 7 1 0 -1.890611 1.530956 -0.165736 8 6 0 -2.956538 -0.218971 0.146658 9 1 0 -2.975256 -1.293447 0.153478 10 1 0 -3.873089 0.274627 0.408198 11 6 0 0.543927 0.169880 0.527274 12 1 0 0.649513 1.246906 0.602176 13 1 0 0.210269 -0.196971 1.492952 14 6 0 -0.543927 -0.169880 -0.527274 15 1 0 -0.649513 -1.246906 -0.602176 16 1 0 -0.210269 0.196971 -1.492952 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037758 1.3636357 1.3463993 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814200121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535063 A.U. after 13 cycles Convg = 0.4076D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149058 -0.000096086 -0.000058307 2 1 0.000005496 0.000040826 -0.000022069 3 1 0.000014993 -0.000012508 0.000011648 4 6 0.000034987 0.000132756 0.000092006 5 1 -0.000012333 0.000010230 0.000006331 6 6 -0.000034976 -0.000132804 -0.000091994 7 1 0.000012331 -0.000010223 -0.000006333 8 6 0.000149046 0.000096155 0.000058287 9 1 -0.000005496 -0.000040853 0.000022077 10 1 -0.000014995 0.000012490 -0.000011646 11 6 0.000107891 -0.000132161 0.000051478 12 1 0.000005314 0.000020501 -0.000012443 13 1 -0.000025246 0.000008212 -0.000020770 14 6 -0.000107891 0.000132176 -0.000051478 15 1 -0.000005315 -0.000020501 0.000012444 16 1 0.000025252 -0.000008211 0.000020770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149058 RMS 0.000064119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158044 RMS 0.000038240 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.45D-01 RLast= 3.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01617 Eigenvalues --- 0.02681 0.02681 0.02779 0.03941 0.04088 Eigenvalues --- 0.04595 0.05197 0.05369 0.08964 0.09125 Eigenvalues --- 0.12281 0.12623 0.13832 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16120 0.20391 0.21955 Eigenvalues --- 0.22000 0.22545 0.27556 0.28519 0.31168 Eigenvalues --- 0.36476 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37501 Eigenvalues --- 0.53930 0.613041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.65380784D-07. Quartic linear search produced a step of -0.05171. Iteration 1 RMS(Cart)= 0.00039112 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R2 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R3 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R4 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R5 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R6 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R7 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R8 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R9 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R10 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R11 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R12 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R13 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R14 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R15 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 A1 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A2 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A3 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A4 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A5 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A6 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A7 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A8 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A9 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A10 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A11 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A12 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A13 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A14 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A15 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A16 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A17 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A18 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A19 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A20 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A21 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A22 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A23 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A24 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 D1 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 D2 0.02021 -0.00004 -0.00007 -0.00149 -0.00156 0.01865 D3 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 D4 -3.12531 -0.00002 0.00027 -0.00108 -0.00080 -3.12612 D5 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D6 -2.18550 -0.00002 -0.00070 0.00078 0.00008 -2.18542 D7 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D8 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D9 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D10 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D11 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D12 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 D13 -0.02021 0.00004 0.00007 0.00150 0.00156 -0.01865 D14 3.12531 0.00002 -0.00027 0.00107 0.00080 3.12612 D15 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D16 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D17 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D18 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D19 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D20 2.18550 0.00002 0.00070 -0.00078 -0.00008 2.18542 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D23 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02863 D24 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D27 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D28 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.526973D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5091 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0769 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3163 -DE/DX = -0.0002 ! ! R8 R(6,14) 1.5091 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0747 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0848 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5527 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0848 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8191 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8619 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.677 -DE/DX = 0.0 ! ! A5 A(1,4,11) 124.8019 -DE/DX = 0.0 ! ! A6 A(5,4,11) 115.5127 -DE/DX = 0.0 ! ! A7 A(7,6,8) 119.677 -DE/DX = 0.0 ! ! A8 A(7,6,14) 115.5127 -DE/DX = 0.0 ! ! A9 A(8,6,14) 124.8019 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8191 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8619 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3187 -DE/DX = 0.0 ! ! A13 A(4,11,12) 109.9634 -DE/DX = 0.0 ! ! A14 A(4,11,13) 109.9646 -DE/DX = 0.0 ! ! A15 A(4,11,14) 111.3624 -DE/DX = -0.0001 ! ! A16 A(12,11,13) 107.699 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.4109 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.3532 -DE/DX = 0.0 ! ! A19 A(6,14,11) 111.3624 -DE/DX = -0.0001 ! ! A20 A(6,14,15) 109.9634 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.9646 -DE/DX = 0.0 ! ! A22 A(11,14,15) 109.4109 -DE/DX = 0.0 ! ! A23 A(11,14,16) 108.3532 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.699 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.948 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 1.158 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1732 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) -179.0672 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) -6.7897 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) -125.22 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) 114.6602 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) 174.2751 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) 55.8447 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) -64.2751 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.948 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1732 -DE/DX = 0.0 ! ! D13 D(14,6,8,9) -1.1581 -DE/DX = 0.0 ! ! D14 D(14,6,8,10) 179.0672 -DE/DX = 0.0 ! ! D15 D(7,6,14,11) 64.2751 -DE/DX = 0.0 ! ! D16 D(7,6,14,15) -174.2751 -DE/DX = 0.0 ! ! D17 D(7,6,14,16) -55.8447 -DE/DX = 0.0 ! ! D18 D(8,6,14,11) -114.6602 -DE/DX = 0.0 ! ! D19 D(8,6,14,15) 6.7896 -DE/DX = 0.0 ! ! D20 D(8,6,14,16) 125.22 -DE/DX = 0.0 ! ! D21 D(4,11,14,6) 180.0 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) 58.229 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) -58.9332 -DE/DX = 0.0 ! ! D24 D(12,11,14,6) -58.229 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 180.0 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 62.8378 -DE/DX = 0.0 ! ! D27 D(13,11,14,6) 58.9332 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -62.8378 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098192 0.130888 -0.042260 2 1 0 -0.074245 0.429886 0.989690 3 1 0 0.845268 0.109995 -0.553686 4 6 0 -1.222231 -0.195803 -0.644231 5 1 0 -1.206203 -0.491227 -1.679735 6 6 0 -4.865661 0.921786 -0.003253 7 1 0 -4.881689 1.217210 1.032251 8 6 0 -5.989700 0.595096 -0.605223 9 1 0 -6.013648 0.296098 -1.637174 10 1 0 -6.933160 0.615989 -0.093798 11 6 0 -2.584986 -0.170840 0.003542 12 1 0 -2.487467 0.038512 1.063450 13 1 0 -3.061850 -1.140669 -0.098796 14 6 0 -3.502906 0.896823 -0.651025 15 1 0 -3.600425 0.687471 -1.710933 16 1 0 -3.026042 1.866652 -0.548688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091952 0.000000 5 H 2.072689 3.042303 2.416192 1.076940 0.000000 6 C 4.832784 4.917883 5.794539 3.864510 4.266008 7 H 5.021605 4.871674 6.044762 4.266008 4.876763 8 C 5.936522 6.128920 6.852355 4.832784 5.021605 9 H 6.128920 6.495755 6.946460 4.917883 4.871675 10 H 6.852355 6.946459 7.808422 5.794539 6.044763 11 C 2.505451 2.763546 3.486547 1.509084 2.199343 12 H 2.634343 2.445865 3.705045 2.138200 3.073649 13 H 3.225418 3.546439 4.127548 2.138800 2.522809 14 C 3.542503 3.829582 4.419863 2.528904 2.873981 15 H 3.919170 4.449008 4.629998 2.752060 2.668820 16 H 3.441171 3.625468 4.251224 2.741639 3.186012 6 7 8 9 10 6 C 0.000000 7 H 1.076940 0.000000 8 C 1.316267 2.072689 0.000000 9 H 2.092620 3.042303 1.074661 0.000000 10 H 2.091952 2.416192 1.073363 1.824786 0.000000 11 C 2.528904 2.873981 3.542503 3.829582 4.419863 12 H 2.752060 2.668820 3.919170 4.449008 4.629998 13 H 2.741639 3.186012 3.441171 3.625468 4.251225 14 C 1.509084 2.199343 2.505451 2.763546 3.486547 15 H 2.138200 3.073649 2.634343 2.445865 3.705045 16 H 2.138800 2.522809 3.225418 3.546439 4.127548 11 12 13 14 15 11 C 0.000000 12 H 1.084778 0.000000 13 H 1.085560 1.752483 0.000000 14 C 1.552719 2.169617 2.156585 0.000000 15 H 2.169617 3.058926 2.496226 1.084778 0.000000 16 H 2.156585 2.496226 3.040997 1.085560 1.752483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 2.956538 0.218972 -0.146658 2 1 0 2.975255 1.293448 -0.153479 3 1 0 3.873089 -0.274626 -0.408198 4 6 0 1.870465 -0.454210 0.169303 5 1 0 1.890611 -1.530956 0.165736 6 6 0 -1.870465 0.454210 -0.169303 7 1 0 -1.890611 1.530956 -0.165736 8 6 0 -2.956538 -0.218971 0.146658 9 1 0 -2.975256 -1.293447 0.153478 10 1 0 -3.873089 0.274627 0.408198 11 6 0 0.543927 0.169880 0.527274 12 1 0 0.649513 1.246906 0.602176 13 1 0 0.210269 -0.196971 1.492952 14 6 0 -0.543927 -0.169880 -0.527274 15 1 0 -0.649513 -1.246906 -0.602176 16 1 0 -0.210269 0.196971 -1.492952 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037758 1.3636357 1.3463993 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195589 0.399789 0.396000 0.544546 -0.040987 -0.000055 2 H 0.399789 0.469509 -0.021660 -0.054793 0.002309 -0.000001 3 H 0.396000 -0.021660 0.466138 -0.051139 -0.002113 0.000001 4 C 0.544546 -0.054793 -0.051139 5.268736 0.398230 0.004452 5 H -0.040987 0.002309 -0.002113 0.398230 0.459304 -0.000032 6 C -0.000055 -0.000001 0.000001 0.004452 -0.000032 5.268736 7 H 0.000002 0.000000 0.000000 -0.000032 0.000000 0.398230 8 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.544546 9 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.054793 10 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.051139 11 C -0.080069 -0.001949 0.002627 0.273915 -0.040130 -0.082108 12 H 0.001781 0.002262 0.000055 -0.049610 0.002210 -0.000105 13 H 0.000952 0.000058 -0.000059 -0.045512 -0.000551 0.000961 14 C 0.000761 0.000056 -0.000070 -0.082108 -0.000137 0.273915 15 H 0.000182 0.000003 0.000000 -0.000105 0.001403 -0.049610 16 H 0.000918 0.000061 -0.000010 0.000961 0.000209 -0.045512 7 8 9 10 11 12 1 C 0.000002 0.000000 0.000000 0.000000 -0.080069 0.001781 2 H 0.000000 0.000000 0.000000 0.000000 -0.001949 0.002262 3 H 0.000000 0.000000 0.000000 0.000000 0.002627 0.000055 4 C -0.000032 -0.000055 -0.000001 0.000001 0.273915 -0.049610 5 H 0.000000 0.000002 0.000000 0.000000 -0.040130 0.002210 6 C 0.398230 0.544546 -0.054793 -0.051139 -0.082108 -0.000105 7 H 0.459304 -0.040987 0.002309 -0.002113 -0.000137 0.001403 8 C -0.040987 5.195589 0.399789 0.396000 0.000761 0.000182 9 H 0.002309 0.399789 0.469509 -0.021660 0.000056 0.000003 10 H -0.002113 0.396000 -0.021660 0.466138 -0.000070 0.000000 11 C -0.000137 0.000761 0.000056 -0.000070 5.462744 0.391638 12 H 0.001403 0.000182 0.000003 0.000000 0.391638 0.499307 13 H 0.000209 0.000918 0.000061 -0.000010 0.382626 -0.022600 14 C -0.040130 -0.080069 -0.001949 0.002627 0.234614 -0.043505 15 H 0.002210 0.001781 0.002262 0.000055 -0.043505 0.002814 16 H -0.000551 0.000952 0.000058 -0.000059 -0.049120 -0.001048 13 14 15 16 1 C 0.000952 0.000761 0.000182 0.000918 2 H 0.000058 0.000056 0.000003 0.000061 3 H -0.000059 -0.000070 0.000000 -0.000010 4 C -0.045512 -0.082108 -0.000105 0.000961 5 H -0.000551 -0.000137 0.001403 0.000209 6 C 0.000961 0.273915 -0.049610 -0.045512 7 H 0.000209 -0.040130 0.002210 -0.000551 8 C 0.000918 -0.080069 0.001781 0.000952 9 H 0.000061 -0.001949 0.002262 0.000058 10 H -0.000010 0.002627 0.000055 -0.000059 11 C 0.382626 0.234614 -0.043505 -0.049120 12 H -0.022600 -0.043505 0.002814 -0.001048 13 H 0.501041 -0.049120 -0.001048 0.003368 14 C -0.049120 5.462744 0.391638 0.382626 15 H -0.001048 0.391638 0.499307 -0.022600 16 H 0.003368 0.382626 -0.022600 0.501041 Mulliken atomic charges: 1 1 C -0.419410 2 H 0.204356 3 H 0.210230 4 C -0.207486 5 H 0.220284 6 C -0.207486 7 H 0.220284 8 C -0.419410 9 H 0.204356 10 H 0.210230 11 C -0.451894 12 H 0.215213 13 H 0.228707 14 C -0.451894 15 H 0.215213 16 H 0.228707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004824 2 H 0.000000 3 H 0.000000 4 C 0.012798 5 H 0.000000 6 C 0.012798 7 H 0.000000 8 C -0.004824 9 H 0.000000 10 H 0.000000 11 C -0.007974 12 H 0.000000 13 H 0.000000 14 C -0.007974 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.3976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8978 YY= -36.1947 ZZ= -42.0932 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= 2.8672 ZZ= -3.0313 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3175 YYYY= -93.2355 ZZZZ= -87.8180 XXXY= -3.8998 XXXZ= -36.2485 YYYX= 1.7135 YYYZ= -0.1246 ZZZX= -1.0235 ZZZY= -1.3248 XXYY= -183.2258 XXZZ= -217.9228 YYZZ= -33.4116 XXYZ= 1.2493 YYXZ= -0.6122 ZZXY= 0.2011 N-N= 2.130814200121D+02 E-N=-9.643366019146D+02 KE= 2.312814611068D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 C,4,B10,1,A9,6,D8,0 H,11,B11,4,A10,1,D9,0 H,11,B12,4,A11,1,D10,0 C,6,B13,4,A12,1,D11,0 H,14,B14,6,A13,4,D12,0 H,14,B15,6,A14,4,D13,0 Variables: B1=1.07466067 B2=1.0733632 B3=1.31626738 B4=1.07694039 B5=3.86450977 B6=1.07694039 B7=1.31626737 B8=1.07466067 B9=1.07336319 B10=1.50908359 B11=1.08477791 B12=1.08555999 B13=1.50908359 B14=1.08477791 B15=1.08555999 A1=116.31865469 A2=121.81910368 A3=119.67698834 A4=131.10769111 A5=104.64581604 A6=131.10769802 A7=121.81910261 A8=121.86188395 A9=124.80190786 A10=109.96336952 A11=109.96461059 A12=21.97392125 A13=109.96337087 A14=109.96460849 D1=179.78660376 D2=-179.94796909 D3=27.98641174 D4=-24.87763638 D5=180. D6=-27.9864497 D7=152.23880593 D8=-26.82839692 D9=-6.78965514 D10=-125.22000855 D11=97.94550131 D12=121.44984635 D13=-120.11980071 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|09-Mar-2010|0||# opt hf/3-21g geom=connectivity||1,5-hexadiene anti optimisation1||0,1|C,-0.0981917 6,0.1308875296,-0.042260249|H,-0.0742445107,0.4298856022,0.9896904459| H,0.8452676674,0.1099948989,-0.5536860566|C,-1.2222312668,-0.195802801 3,-0.6442307065|H,-1.2062030785,-0.4912269426,-1.6797345808|C,-4.86566 08034,0.9217859328,-0.0032530338|H,-4.8816888326,1.2172096942,1.032250 9518|C,-5.9897003791,0.5950957413,-0.6052234261|H,-6.0136477913,0.2960 983199,-1.6371743055|H,-6.9331597674,0.6159885415,-0.0937975605|C,-2.5 849862806,-0.1708396732,0.00354156|H,-2.4874671398,0.0385117432,1.0634 496303|H,-3.0618498481,-1.1406688523,-0.0987961352|C,-3.5029058477,0.8 96822703,-0.651025405|H,-3.600425059,0.6874712521,-1.7109334619|H,-3.0 260422542,1.8666518725,-0.5486877733||Version=IA32W-G03RevE.01|State=1 -A|HF=-231.6925351|RMSD=4.076e-009|RMSF=6.412e-005|Thermal=0.|Dipole=0 .,0.0000001,0.|PG=C01 [X(C6H10)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 09 16:52:34 2010.