Entering Link 1 = C:\G03W\l1.exe PID= 2224. 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 16-Feb-2009 ****************************************** %chk=anti2input.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 1 A12 6 D11 0 H 5 B14 1 A13 6 D12 0 H 6 B15 5 A14 1 D13 0 Variables: B1 1.54 B2 1.54 B3 1.3552 B4 2.50902 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47122 A2 120. A3 132.57446 A4 32.11052 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 152.11052 A13 87.88948 A14 120. D1 -90. D2 -161.48186 D3 -39.80289 D4 -90. D5 30. D6 -60. D7 60. D8 90. D9 -180. D10 0. D11 -0.00424 D12 180. D13 -180. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -30.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -90.0 estimate D2E/DX2 ! ! D13 D(7,1,6,16) 90.0 estimate D2E/DX2 ! ! D14 D(8,1,6,5) 30.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -150.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 90.0 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 150.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -30.0 estimate D2E/DX2 ! ! D20 D(10,2,3,4) 30.0 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -150.0 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,1) 179.9977 estimate D2E/DX2 ! ! D27 D(14,5,6,16) -0.0023 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 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 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.090773 -1.173638 2.279200 5 6 0 -1.751973 0.586819 -1.697471 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 0.504403 -0.873651 -0.356667 8 1 0 0.504403 0.873651 -0.356667 9 1 0 -0.504403 0.873651 1.896667 10 1 0 -0.504403 -0.873651 1.896667 11 1 0 1.956329 0.926647 2.231667 12 1 0 3.099579 -1.173638 2.635867 13 1 0 1.586370 -2.100285 2.100867 14 1 0 -2.760773 0.586787 -2.054155 15 1 0 -0.980070 1.050142 -2.275742 16 1 0 -2.223829 -0.463324 0.064938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.308098 2.509019 1.355200 0.000000 5 C 2.509019 3.727598 4.967682 5.803432 0.000000 6 C 1.540000 2.514809 3.875582 4.661157 1.355200 7 H 1.070000 2.148263 2.732978 3.091012 3.003658 8 H 1.070000 2.148263 2.732978 3.695370 2.640315 9 H 2.148263 1.070000 2.148263 3.327561 3.815302 10 H 2.148263 1.070000 2.148263 2.640315 4.075197 11 H 3.109057 2.272510 1.070000 2.105120 5.413420 12 H 4.234691 3.490808 2.105120 1.070000 6.739034 13 H 3.367701 2.691159 2.105120 1.070000 5.726468 14 H 3.490808 4.569917 5.912919 6.739033 1.070000 15 H 2.691159 4.077159 5.075263 5.926447 1.070000 16 H 2.272510 2.708485 4.204707 4.901356 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.148263 1.747303 0.000000 9 H 2.732978 3.024610 2.468846 0.000000 10 H 2.732978 2.468846 3.024610 1.747303 0.000000 11 H 4.473243 3.471114 2.968226 2.483995 3.067328 12 H 5.657834 3.972428 4.458877 4.210284 3.691218 13 H 4.525095 2.952076 4.006797 3.641061 2.432624 14 H 2.105120 3.959257 3.691223 4.558782 4.778397 15 H 2.105120 3.096368 2.432624 4.203142 4.619116 16 H 1.070000 2.790944 3.067328 2.845902 2.545589 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 H 6.382384 7.709677 6.586518 0.000000 15 H 5.380932 6.761112 5.972145 1.853294 0.000000 16 H 4.909221 5.954233 4.619769 2.425200 3.052261 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 0.485301 -0.377344 0.002303 2 6 0 -0.595332 0.696569 0.227120 3 6 0 -1.941960 0.014028 0.530982 4 6 0 -2.786301 -0.299738 -0.481542 5 6 0 2.992610 -0.298807 0.051379 6 6 0 1.831928 0.305197 -0.301559 7 1 0 0.205436 -0.997551 -0.823480 8 1 0 0.580352 -0.977531 0.883008 9 1 0 -0.315467 1.316776 1.052903 10 1 0 -0.690383 1.296756 -0.653585 11 1 0 -2.210952 -0.212471 1.541547 12 1 0 -3.721945 -0.773971 -0.270417 13 1 0 -2.517309 -0.073238 -1.492107 14 1 0 3.928255 0.175409 -0.159779 15 1 0 2.973384 -1.249932 0.541166 16 1 0 1.851154 1.256322 -0.791346 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926527 1.3899081 1.3739648 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 212.4955634661 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) = -231.681601391 A.U. after 12 cycles Convg = 0.3957D-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 -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458861 0.232311 -0.089882 0.000159 -0.083816 0.266615 2 C 0.232311 5.457482 0.283644 -0.091347 0.002987 -0.080226 3 C -0.089882 0.283644 5.292465 0.527232 -0.000085 0.005113 4 C 0.000159 -0.091347 0.527232 5.223704 -0.000001 -0.000038 5 C -0.083816 0.002987 -0.000085 -0.000001 5.214044 0.538988 6 C 0.266615 -0.080226 0.005113 -0.000038 0.538988 5.294983 7 H 0.382900 -0.046427 -0.000689 0.002413 -0.001346 -0.045806 8 H 0.391463 -0.043749 0.000062 0.000377 -0.000142 -0.045283 9 H -0.046211 0.385378 -0.041394 0.002590 0.000128 0.000229 10 H -0.046473 0.394312 -0.044267 -0.000161 0.000065 -0.000942 11 H 0.000992 -0.030773 0.399640 -0.039408 0.000001 -0.000031 12 H -0.000054 0.002514 -0.050282 0.394095 0.000000 0.000001 13 H 0.000293 -0.002014 -0.054272 0.400369 0.000000 -0.000006 14 H 0.002619 -0.000073 0.000000 0.000000 0.393677 -0.051103 15 H -0.001556 0.000019 0.000000 0.000000 0.400188 -0.054006 16 H -0.032788 -0.002126 0.000009 0.000001 -0.038923 0.398083 7 8 9 10 11 12 1 C 0.382900 0.391463 -0.046211 -0.046473 0.000992 -0.000054 2 C -0.046427 -0.043749 0.385378 0.394312 -0.030773 0.002514 3 C -0.000689 0.000062 -0.041394 -0.044267 0.399640 -0.050282 4 C 0.002413 0.000377 0.002590 -0.000161 -0.039408 0.394095 5 C -0.001346 -0.000142 0.000128 0.000065 0.000001 0.000000 6 C -0.045806 -0.045283 0.000229 -0.000942 -0.000031 0.000001 7 H 0.488902 -0.021253 0.003235 -0.001330 0.000082 -0.000016 8 H -0.021253 0.486066 -0.001125 0.002982 0.000362 -0.000002 9 H 0.003235 -0.001125 0.494165 -0.022510 -0.001198 -0.000052 10 H -0.001330 0.002982 -0.022510 0.488976 0.001584 0.000047 11 H 0.000082 0.000362 -0.001198 0.001584 0.443607 -0.001317 12 H -0.000016 -0.000002 -0.000052 0.000047 -0.001317 0.462690 13 H 0.000372 0.000004 0.000059 0.001508 0.001969 -0.018896 14 H -0.000057 0.000062 -0.000003 0.000001 0.000000 0.000000 15 H 0.000264 0.001599 0.000008 0.000002 0.000000 0.000000 16 H 0.001113 0.001743 0.000606 0.001777 0.000000 0.000000 13 14 15 16 1 C 0.000293 0.002619 -0.001556 -0.032788 2 C -0.002014 -0.000073 0.000019 -0.002126 3 C -0.054272 0.000000 0.000000 0.000009 4 C 0.400369 0.000000 0.000000 0.000001 5 C 0.000000 0.393677 0.400188 -0.038923 6 C -0.000006 -0.051103 -0.054006 0.398083 7 H 0.000372 -0.000057 0.000264 0.001113 8 H 0.000004 0.000062 0.001599 0.001743 9 H 0.000059 -0.000003 0.000008 0.000606 10 H 0.001508 0.000001 0.000002 0.001777 11 H 0.001969 0.000000 0.000000 0.000000 12 H -0.018896 0.000000 0.000000 0.000000 13 H 0.463758 0.000000 0.000000 0.000000 14 H 0.000000 0.465684 -0.018990 -0.001283 15 H 0.000000 -0.018990 0.462935 0.001982 16 H 0.000000 -0.001283 0.001982 0.447490 Mulliken atomic charges: 1 1 C -0.435433 2 C -0.461912 3 C -0.227294 4 C -0.419985 5 C -0.425765 6 C -0.226569 7 H 0.237643 8 H 0.226832 9 H 0.226094 10 H 0.224433 11 H 0.224491 12 H 0.211272 13 H 0.206854 14 H 0.209467 15 H 0.207555 16 H 0.222316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029042 2 C -0.011384 3 C -0.002802 4 C -0.001858 5 C -0.008744 6 C -0.004253 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0588 Z= 0.1142 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= 1.2827 XZ= -0.0614 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= 1.2827 XZ= -0.0614 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4825 YYY= 1.0030 ZZZ= 1.1037 XYY= 4.5927 XXY= -5.3386 XXZ= 0.5245 XZZ= -6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= -2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5185 YYYY= -108.0943 ZZZZ= -91.5540 XXXY= 30.3522 XXXZ= -1.3450 YYYX= -1.2836 YYYZ= -3.6812 ZZZX= 0.4550 ZZZY= -2.3746 XXYY= -196.8312 XXZZ= -195.2095 YYZZ= -32.2563 XXYZ= -11.1403 YYXZ= 0.4805 ZZXY= 0.9308 N-N= 2.124955634661D+02 E-N=-9.630751011588D+02 KE= 2.311250022758D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033082536 -0.002545523 0.009589898 2 6 0.032751100 0.006788476 -0.001434521 3 6 0.004341639 -0.053615234 0.008481565 4 6 -0.019255162 0.050614038 -0.007062116 5 6 0.003613614 -0.024772955 0.048380748 6 6 0.010308606 0.029311413 -0.052265172 7 1 0.006415286 -0.007706857 -0.002192527 8 1 0.005054227 0.005893514 -0.005428960 9 1 -0.007315477 0.006907990 0.003280505 10 1 -0.004685011 -0.006849699 0.004428863 11 1 -0.001199519 0.004082530 -0.001592928 12 1 0.002320168 -0.005427670 -0.000446417 13 1 0.002302586 -0.004418473 0.002076827 14 1 -0.000412047 0.002264130 -0.005397885 15 1 -0.001763460 0.002603390 -0.004183481 16 1 0.000605986 -0.003129071 0.003765601 ------------------------------------------------------------------- Cartesian Forces: Max 0.053615234 RMS 0.017965578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043109100 RMS 0.008941878 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=-1.43514488D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270751 RMS(Int)= 0.00163694 Iteration 2 RMS(Cart)= 0.00232827 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R2 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R3 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R4 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R5 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R6 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R7 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R8 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R9 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R10 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R11 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R12 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R13 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 A1 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A2 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A3 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A4 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A5 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A6 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A7 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A8 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A9 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A10 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A11 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A12 1.91063 -0.00016 0.00000 -0.01915 -0.01922 1.89142 A13 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A14 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A15 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A16 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A17 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A18 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 A19 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A20 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A21 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 A22 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A23 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A24 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 D1 3.14159 0.00012 0.00000 0.00659 0.00655 -3.13504 D2 -1.04720 0.00189 0.00000 0.02612 0.02589 -1.02131 D3 1.04720 -0.00042 0.00000 -0.00426 -0.00447 1.04273 D4 1.04720 -0.00192 0.00000 -0.01658 -0.01635 1.03084 D5 3.14159 -0.00016 0.00000 0.00295 0.00298 -3.13861 D6 -1.04720 -0.00246 0.00000 -0.02742 -0.02738 -1.07457 D7 -1.04720 0.00087 0.00000 0.01908 0.01927 -1.02793 D8 1.04720 0.00264 0.00000 0.03861 0.03860 1.08580 D9 3.14159 0.00033 0.00000 0.00824 0.00824 -3.13335 D10 2.61799 -0.00010 0.00000 -0.03883 -0.03908 2.57892 D11 -0.52360 -0.00028 0.00000 -0.04573 -0.04592 -0.56951 D12 -1.57080 0.00056 0.00000 -0.02765 -0.02756 -1.59836 D13 1.57080 0.00038 0.00000 -0.03455 -0.03440 1.53640 D14 0.52360 -0.00250 0.00000 -0.06145 -0.06139 0.46221 D15 -2.61799 -0.00269 0.00000 -0.06835 -0.06823 -2.68622 D16 -1.57080 -0.00078 0.00000 -0.02225 -0.02226 -1.59305 D17 1.57080 -0.00169 0.00000 -0.05668 -0.05638 1.51442 D18 2.61799 -0.00094 0.00000 -0.02827 -0.02854 2.58946 D19 -0.52360 -0.00185 0.00000 -0.06270 -0.06266 -0.58625 D20 0.52360 0.00135 0.00000 -0.00173 -0.00192 0.52168 D21 -2.61799 0.00044 0.00000 -0.03616 -0.03604 -2.65403 D22 3.14159 -0.00150 0.00000 -0.04262 -0.04284 3.09875 D23 0.00000 -0.00150 0.00000 -0.04254 -0.04276 -0.04276 D24 0.00000 -0.00059 0.00000 -0.00819 -0.00796 -0.00796 D25 3.14159 -0.00059 0.00000 -0.00811 -0.00789 3.13371 D26 3.14155 -0.00054 0.00000 -0.01441 -0.01445 3.12710 D27 -0.00004 -0.00036 0.00000 -0.00750 -0.00745 -0.00749 D28 0.00000 -0.00060 0.00000 -0.01571 -0.01576 -0.01576 D29 -3.14159 -0.00041 0.00000 -0.00881 -0.00876 3.13283 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.225056 0.001800 NO RMS Displacement 0.051732 0.001200 NO Predicted change in Energy=-7.700036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016104 -0.013062 -0.016453 2 6 0 0.020963 -0.018749 1.536754 3 6 0 1.449524 -0.044388 2.060382 4 6 0 2.097913 -1.155669 2.327276 5 6 0 -1.774680 0.615566 -1.689247 6 6 0 -1.438346 0.021787 -0.566050 7 1 0 0.489348 -0.902454 -0.374245 8 1 0 0.516831 0.853051 -0.386929 9 1 0 -0.486776 0.868566 1.897018 10 1 0 -0.504051 -0.888235 1.911703 11 1 0 1.945305 0.900190 2.182070 12 1 0 3.118160 -1.141073 2.658578 13 1 0 1.620797 -2.111059 2.219961 14 1 0 -2.786774 0.604114 -2.045410 15 1 0 -1.042679 1.130382 -2.281062 16 1 0 -2.193025 -0.479455 0.010822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553659 0.000000 3 C 2.542104 1.521720 0.000000 4 C 3.356737 2.496244 1.313996 0.000000 5 C 2.507190 3.746167 4.989063 5.853777 0.000000 6 C 1.525138 2.559885 3.904142 4.718355 1.314254 7 H 1.083751 2.156905 2.754202 3.154333 3.026456 8 H 1.082323 2.169442 2.768510 3.728497 2.646404 9 H 2.158743 1.083936 2.146958 3.311082 3.818901 10 H 2.172972 1.082697 2.133223 2.648479 4.103993 11 H 3.084584 2.227998 1.073702 2.066623 5.376467 12 H 4.272214 3.480048 2.084443 1.072790 6.777112 13 H 3.476001 2.721030 2.079886 1.073278 5.851979 14 H 3.489152 4.593826 5.935007 6.788032 1.072994 15 H 2.736745 4.126445 5.141916 6.027116 1.072896 16 H 2.226488 2.728087 4.202159 4.922943 2.065022 6 7 8 9 10 6 C 0.000000 7 H 2.146396 0.000000 8 H 2.132089 1.755766 0.000000 9 H 2.772946 3.041048 2.494771 0.000000 10 H 2.800056 2.492510 3.059083 1.756948 0.000000 11 H 4.446668 3.450230 2.939816 2.448933 3.044817 12 H 5.701949 4.020648 4.474211 4.196926 3.707043 13 H 4.655025 3.077468 4.098849 3.663921 2.470891 14 H 2.084674 3.974357 3.704906 4.571944 4.805900 15 H 2.080096 3.180484 2.469154 4.223024 4.684465 16 H 1.074041 2.742687 3.045832 2.878573 2.575477 11 12 13 14 15 11 H 0.000000 12 H 2.401959 0.000000 13 H 3.028921 1.837213 0.000000 14 H 6.352308 7.748641 6.707625 0.000000 15 H 5.375926 6.846323 6.153069 1.836942 0.000000 16 H 4.872731 5.971351 4.699752 2.398906 3.027804 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 0.505883 -0.368530 -0.070008 2 6 0 -0.613274 0.640072 0.309552 3 6 0 -1.952656 -0.057539 0.496700 4 6 0 -2.822864 -0.216380 -0.474944 5 6 0 3.009386 -0.270096 0.023728 6 6 0 1.861293 0.305972 -0.254282 7 1 0 0.220576 -0.866558 -0.989293 8 1 0 0.596831 -1.116004 0.707446 9 1 0 -0.328618 1.141689 1.227304 10 1 0 -0.713463 1.385131 -0.469604 11 1 0 -2.165649 -0.459578 1.469240 12 1 0 -3.742171 -0.747170 -0.319971 13 1 0 -2.634975 0.182881 -1.453317 14 1 0 3.941367 0.237737 -0.133860 15 1 0 3.044334 -1.267183 0.418319 16 1 0 1.855166 1.308059 -0.640740 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6438956 1.3660812 1.3524874 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 212.8142207062 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) = -231.689338666 A.U. after 13 cycles Convg = 0.2422D-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 -0.007493727 0.000218096 0.001671267 2 6 0.005577032 0.003288369 0.000210936 3 6 -0.005481426 0.000231045 -0.003910736 4 6 0.000708233 0.000879770 0.000864634 5 6 -0.000649963 0.000277304 0.001451241 6 6 0.005884295 -0.000000517 0.003184512 7 1 0.000981928 -0.000646739 0.000009678 8 1 0.003092144 -0.000443380 -0.000546947 9 1 -0.001271933 -0.000579014 0.001076292 10 1 -0.002259477 -0.000604539 -0.000991695 11 1 -0.000548929 0.002196078 -0.001439471 12 1 0.000064288 -0.002378262 0.000603157 13 1 0.001930053 -0.002375647 0.000723194 14 1 0.000613430 0.000964059 -0.001860695 15 1 -0.001241951 0.001488789 -0.002641977 16 1 0.000096003 -0.002515412 0.001596609 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493727 RMS 0.002346343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005055065 RMS 0.001811892 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= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.619641000.000001000.000001000.00000 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=-2.31356899D-03. Quartic linear search produced a step of 0.05748. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.09908181 RMS(Int)= 0.00429847 Iteration 2 RMS(Cart)= 0.00592125 RMS(Int)= 0.00002268 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00001865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93599 -0.00290 0.00148 -0.00781 -0.00632 2.92967 R2 2.88209 -0.00500 -0.00161 -0.01511 -0.01673 2.86536 R3 2.04799 0.00099 0.00149 0.00280 0.00429 2.05228 R4 2.04529 0.00135 0.00134 0.00355 0.00489 2.05019 R5 2.87563 -0.00419 -0.00199 -0.01290 -0.01488 2.86075 R6 2.04834 0.00048 0.00151 0.00168 0.00319 2.05154 R7 2.04600 0.00124 0.00138 0.00331 0.00469 2.05069 R8 2.48309 0.00506 -0.00448 0.00588 0.00140 2.48449 R9 2.02900 0.00152 0.00040 0.00353 0.00393 2.03293 R10 2.02728 0.00022 0.00030 0.00060 0.00090 2.02818 R11 2.02820 0.00118 0.00036 0.00278 0.00313 2.03133 R12 2.48358 0.00417 -0.00445 0.00453 0.00008 2.48366 R13 2.02767 0.00003 0.00033 0.00020 0.00052 2.02819 R14 2.02748 0.00132 0.00031 0.00307 0.00339 2.03086 R15 2.02964 0.00196 0.00044 0.00454 0.00498 2.03463 A1 1.96339 -0.00234 0.00303 -0.00593 -0.00291 1.96048 A2 1.89222 0.00079 -0.00106 -0.00063 -0.00172 1.89050 A3 1.91068 -0.00025 0.00000 -0.00257 -0.00259 1.90809 A4 1.91209 0.00065 0.00008 0.00211 0.00219 1.91428 A5 1.89393 0.00223 -0.00096 0.01681 0.01583 1.90977 A6 1.89027 -0.00107 -0.00117 -0.01017 -0.01138 1.87888 A7 1.94600 -0.00239 0.00203 -0.00692 -0.00488 1.94112 A8 1.89452 0.00096 -0.00093 0.00142 0.00048 1.89500 A9 1.91514 -0.00051 0.00026 -0.00557 -0.00531 1.90983 A10 1.91683 0.00064 0.00036 0.00325 0.00360 1.92043 A11 1.89920 0.00225 -0.00066 0.01567 0.01499 1.91419 A12 1.89142 -0.00093 -0.00110 -0.00806 -0.00921 1.88221 A13 2.15003 0.00319 0.00320 0.01322 0.01639 2.16642 A14 2.04616 -0.00358 -0.00277 -0.01701 -0.01981 2.02635 A15 2.08650 0.00039 -0.00045 0.00416 0.00368 2.09018 A16 2.11823 0.00128 0.00137 0.00703 0.00839 2.12662 A17 2.10966 0.00231 0.00088 0.01216 0.01303 2.12269 A18 2.05529 -0.00360 -0.00225 -0.01919 -0.02145 2.03383 A19 2.11793 0.00091 0.00135 0.00513 0.00648 2.12442 A20 2.11018 0.00258 0.00091 0.01353 0.01444 2.12461 A21 2.05507 -0.00349 -0.00226 -0.01866 -0.02092 2.03415 A22 2.16150 0.00239 0.00386 0.01038 0.01423 2.17572 A23 2.03872 -0.00303 -0.00320 -0.01502 -0.01823 2.02049 A24 2.08295 0.00063 -0.00066 0.00459 0.00392 2.08687 D1 -3.13504 -0.00002 0.00038 0.00650 0.00687 -3.12817 D2 -1.02131 -0.00010 0.00149 0.00713 0.00861 -1.01271 D3 1.04273 -0.00096 -0.00026 -0.00495 -0.00521 1.03751 D4 1.03084 0.00011 -0.00094 0.00808 0.00716 1.03800 D5 -3.13861 0.00004 0.00017 0.00871 0.00889 -3.12972 D6 -1.07457 -0.00082 -0.00157 -0.00337 -0.00493 -1.07950 D7 -1.02793 0.00109 0.00111 0.02211 0.02322 -1.00471 D8 1.08580 0.00101 0.00222 0.02275 0.02495 1.11075 D9 -3.13335 0.00015 0.00047 0.01066 0.01113 -3.12221 D10 2.57892 -0.00080 -0.00225 -0.12538 -0.12765 2.45127 D11 -0.56951 -0.00094 -0.00264 -0.13335 -0.13597 -0.70548 D12 -1.59836 -0.00088 -0.00158 -0.12862 -0.13022 -1.72858 D13 1.53640 -0.00103 -0.00198 -0.13659 -0.13855 1.39785 D14 0.46221 -0.00050 -0.00353 -0.12989 -0.13344 0.32877 D15 -2.68622 -0.00065 -0.00392 -0.13787 -0.14177 -2.82799 D16 -1.59305 -0.00051 -0.00128 -0.11405 -0.11530 -1.70835 D17 1.51442 -0.00029 -0.00324 -0.10146 -0.10471 1.40971 D18 2.58946 -0.00059 -0.00164 -0.11352 -0.11513 2.47433 D19 -0.58625 -0.00037 -0.00360 -0.10093 -0.10454 -0.69080 D20 0.52168 -0.00117 -0.00011 -0.11496 -0.11507 0.40661 D21 -2.65403 -0.00096 -0.00207 -0.10237 -0.10448 -2.75852 D22 3.09875 0.00046 -0.00246 0.01745 0.01501 3.11377 D23 -0.04276 0.00010 -0.00246 0.00715 0.00472 -0.03804 D24 -0.00796 0.00030 -0.00046 0.00497 0.00448 -0.00349 D25 3.13371 -0.00006 -0.00045 -0.00533 -0.00582 3.12789 D26 3.12710 -0.00028 -0.00083 -0.00983 -0.01069 3.11641 D27 -0.00749 -0.00013 -0.00043 -0.00160 -0.00199 -0.00949 D28 -0.01576 -0.00022 -0.00091 -0.00794 -0.00887 -0.02464 D29 3.13283 -0.00006 -0.00050 0.00030 -0.00018 3.13265 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.378895 0.001800 NO RMS Displacement 0.099465 0.001200 NO Predicted change in Energy=-1.390215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005125 -0.045294 -0.052434 2 6 0 0.033583 -0.037632 1.497377 3 6 0 1.457906 -0.055020 2.009947 4 6 0 2.086161 -1.139971 2.405816 5 6 0 -1.803023 0.683945 -1.642699 6 6 0 -1.421146 -0.009343 -0.593464 7 1 0 0.497289 -0.942424 -0.401978 8 1 0 0.546967 0.809094 -0.429597 9 1 0 -0.478335 0.851733 1.851713 10 1 0 -0.501569 -0.902408 1.876045 11 1 0 1.969120 0.891489 2.019358 12 1 0 3.105910 -1.113964 2.739494 13 1 0 1.600484 -2.098819 2.420464 14 1 0 -2.815098 0.657118 -1.998920 15 1 0 -1.118003 1.306588 -2.188608 16 1 0 -2.138716 -0.615580 -0.067343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550314 0.000000 3 C 2.528631 1.513845 0.000000 4 C 3.408048 2.500697 1.314738 0.000000 5 C 2.508619 3.708622 4.951924 5.902787 0.000000 6 C 1.516285 2.547284 3.881852 4.751336 1.314295 7 H 1.086022 2.154350 2.743657 3.232220 3.078294 8 H 1.084913 2.166504 2.743698 3.769289 2.647589 9 H 2.157397 1.085626 2.143891 3.294018 3.740837 10 H 2.167979 1.085179 2.139051 2.652063 4.073310 11 H 3.011234 2.209532 1.075783 2.071203 5.261444 12 H 4.314563 3.484327 2.090339 1.073269 6.821562 13 H 3.593073 2.748774 2.089490 1.074935 5.986395 14 H 3.489718 4.563086 5.902264 6.830341 1.073270 15 H 2.762123 4.088957 5.110495 6.112369 1.074687 16 H 2.208542 2.738842 4.191068 4.923523 2.069590 6 7 8 9 10 6 C 0.000000 7 H 2.141892 0.000000 8 H 2.137793 1.752440 0.000000 9 H 2.758484 3.041375 2.501487 0.000000 10 H 2.782384 2.487711 3.056902 1.754463 0.000000 11 H 4.374042 3.375262 2.833141 2.453512 3.056617 12 H 5.729139 4.086952 4.504385 4.183173 3.715401 13 H 4.751833 3.243528 4.205794 3.653864 2.479197 14 H 2.088679 4.010070 3.713401 4.508404 4.774923 15 H 2.089989 3.295341 2.472599 4.115855 4.667018 16 H 1.076677 2.677187 3.061669 2.931321 2.557200 11 12 13 14 15 11 H 0.000000 12 H 2.415105 0.000000 13 H 3.039527 1.827027 0.000000 14 H 6.252218 7.787659 6.828141 0.000000 15 H 5.235420 6.927244 6.342753 1.826998 0.000000 16 H 4.847669 5.969323 4.729777 2.410030 3.039137 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 0.514706 -0.286882 -0.291892 2 6 0 -0.597506 0.386888 0.552199 3 6 0 -1.922653 -0.324561 0.380292 4 6 0 -2.871282 0.070972 -0.439581 5 6 0 3.010319 -0.232504 -0.042634 6 6 0 1.858446 0.395178 -0.123732 7 1 0 0.216938 -0.255938 -1.335836 8 1 0 0.601049 -1.329657 -0.005186 9 1 0 -0.298451 0.369048 1.595670 10 1 0 -0.698701 1.425091 0.253017 11 1 0 -2.059112 -1.218349 0.963241 12 1 0 -3.787909 -0.476090 -0.551038 13 1 0 -2.771754 0.965819 -1.026803 14 1 0 3.937402 0.299654 0.053453 15 1 0 3.072686 -1.305041 -0.069599 16 1 0 1.835670 1.470911 -0.084826 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3177883 1.3569785 1.3495410 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 212.9074046392 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) = -231.690885330 A.U. after 13 cycles Convg = 0.4803D-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 -0.001842402 0.001353002 -0.000754714 2 6 0.000697069 0.000890687 0.000760352 3 6 -0.002660386 0.001284395 -0.000823852 4 6 0.000530704 -0.001015877 0.001457445 5 6 -0.000740343 0.001872162 -0.000804542 6 6 0.002848083 -0.001703608 0.002676198 7 1 -0.000216629 -0.000149927 0.000515055 8 1 0.000785470 -0.000872284 -0.000572124 9 1 0.000016827 -0.000695455 0.000530533 10 1 -0.000152160 0.000090241 -0.000708536 11 1 0.000265835 0.000255635 -0.001239152 12 1 0.000060131 -0.000422723 -0.000036952 13 1 0.000527602 -0.000253284 -0.000001301 14 1 0.000006143 0.000437163 -0.000219006 15 1 -0.000382775 0.000063528 -0.000401228 16 1 0.000256831 -0.001133656 -0.000378177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848083 RMS 0.001030304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002713654 RMS 0.000691160 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= 1.11D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00138 0.00237 0.00238 0.01260 0.01302 Eigenvalues --- 0.02681 0.02681 0.02699 0.02748 0.03977 Eigenvalues --- 0.04102 0.05352 0.05416 0.09003 0.09230 Eigenvalues --- 0.12638 0.12847 0.15896 0.15998 0.15999 Eigenvalues --- 0.16000 0.16005 0.16331 0.20830 0.21999 Eigenvalues --- 0.22048 0.22928 0.27293 0.28533 0.29587 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37347 0.37557 Eigenvalues --- 0.53983 0.611451000.000001000.000001000.00000 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=-1.15394434D-03. Quartic linear search produced a step of 1.18282. Iteration 1 RMS(Cart)= 0.15910356 RMS(Int)= 0.04188895 Iteration 2 RMS(Cart)= 0.07396416 RMS(Int)= 0.00252088 Iteration 3 RMS(Cart)= 0.00360494 RMS(Int)= 0.00003413 Iteration 4 RMS(Cart)= 0.00000598 RMS(Int)= 0.00003376 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92967 -0.00008 -0.00748 0.00744 -0.00003 2.92963 R2 2.86536 -0.00218 -0.01979 -0.00036 -0.02015 2.84522 R3 2.05228 -0.00014 0.00507 -0.00294 0.00214 2.05442 R4 2.05019 -0.00009 0.00579 -0.00344 0.00235 2.05254 R5 2.86075 -0.00142 -0.01760 0.00243 -0.01517 2.84558 R6 2.05154 -0.00040 0.00378 -0.00319 0.00059 2.05213 R7 2.05069 -0.00024 0.00555 -0.00398 0.00157 2.05226 R8 2.48449 0.00236 0.00166 0.00118 0.00284 2.48733 R9 2.03293 0.00034 0.00465 -0.00154 0.00311 2.03605 R10 2.02818 0.00004 0.00107 -0.00030 0.00077 2.02895 R11 2.03133 -0.00001 0.00371 -0.00262 0.00109 2.03242 R12 2.48366 0.00271 0.00009 0.00373 0.00382 2.48748 R13 2.02819 0.00006 0.00062 0.00020 0.00081 2.02900 R14 2.03086 0.00000 0.00400 -0.00287 0.00114 2.03200 R15 2.03463 0.00028 0.00589 -0.00279 0.00310 2.03773 A1 1.96048 -0.00122 -0.00344 -0.00321 -0.00666 1.95382 A2 1.89050 0.00040 -0.00203 0.00087 -0.00118 1.88932 A3 1.90809 0.00024 -0.00307 0.00596 0.00287 1.91096 A4 1.91428 0.00025 0.00259 -0.00296 -0.00039 1.91389 A5 1.90977 0.00075 0.01873 -0.00426 0.01447 1.92423 A6 1.87888 -0.00040 -0.01347 0.00399 -0.00951 1.86937 A7 1.94112 -0.00060 -0.00578 0.00254 -0.00323 1.93789 A8 1.89500 0.00035 0.00057 0.00029 0.00085 1.89585 A9 1.90983 -0.00008 -0.00628 0.00460 -0.00167 1.90816 A10 1.92043 -0.00004 0.00426 -0.00644 -0.00218 1.91825 A11 1.91419 0.00059 0.01773 -0.00521 0.01252 1.92671 A12 1.88221 -0.00021 -0.01089 0.00439 -0.00656 1.87565 A13 2.16642 0.00088 0.01939 -0.00435 0.01492 2.18133 A14 2.02635 -0.00080 -0.02343 0.00750 -0.01605 2.01029 A15 2.09018 -0.00008 0.00435 -0.00394 0.00029 2.09048 A16 2.12662 0.00018 0.00992 -0.00421 0.00564 2.13226 A17 2.12269 0.00047 0.01541 -0.00598 0.00936 2.13206 A18 2.03383 -0.00065 -0.02538 0.01045 -0.01499 2.01884 A19 2.12442 0.00022 0.00767 -0.00197 0.00569 2.13011 A20 2.12461 0.00045 0.01707 -0.00762 0.00945 2.13406 A21 2.03415 -0.00067 -0.02474 0.00960 -0.01515 2.01901 A22 2.17572 0.00047 0.01683 -0.00476 0.01200 2.18772 A23 2.02049 -0.00052 -0.02156 0.00834 -0.01329 2.00720 A24 2.08687 0.00005 0.00464 -0.00320 0.00138 2.08825 D1 -3.12817 0.00003 0.00813 0.00090 0.00904 -3.11913 D2 -1.01271 -0.00017 0.01018 -0.00532 0.00486 -1.00784 D3 1.03751 -0.00027 -0.00616 0.00270 -0.00345 1.03407 D4 1.03800 0.00022 0.00847 0.00607 0.01454 1.05254 D5 -3.12972 0.00002 0.01051 -0.00015 0.01036 -3.11936 D6 -1.07950 -0.00007 -0.00583 0.00787 0.00205 -1.07745 D7 -1.00471 0.00034 0.02747 -0.00247 0.02498 -0.97973 D8 1.11075 0.00014 0.02951 -0.00869 0.02080 1.13155 D9 -3.12221 0.00004 0.01317 -0.00067 0.01249 -3.10972 D10 2.45127 -0.00076 -0.15098 -0.18067 -0.33164 2.11963 D11 -0.70548 -0.00062 -0.16083 -0.15139 -0.31222 -1.01770 D12 -1.72858 -0.00089 -0.15403 -0.18371 -0.33774 -2.06632 D13 1.39785 -0.00074 -0.16388 -0.15443 -0.31832 1.07953 D14 0.32877 -0.00078 -0.15784 -0.18312 -0.34096 -0.01219 D15 -2.82799 -0.00064 -0.16768 -0.15385 -0.32154 3.13366 D16 -1.70835 -0.00041 -0.13637 -0.08544 -0.22182 -1.93017 D17 1.40971 -0.00059 -0.12385 -0.12477 -0.24860 1.16111 D18 2.47433 -0.00043 -0.13618 -0.08318 -0.21936 2.25497 D19 -0.69080 -0.00062 -0.12365 -0.12251 -0.24614 -0.93694 D20 0.40661 -0.00050 -0.13611 -0.08149 -0.21763 0.18898 D21 -2.75852 -0.00069 -0.12358 -0.12082 -0.24441 -3.00292 D22 3.11377 -0.00021 0.01776 -0.03918 -0.02143 3.09233 D23 -0.03804 0.00008 0.00558 -0.00906 -0.00350 -0.04154 D24 -0.00349 -0.00001 0.00530 0.00137 0.00668 0.00319 D25 3.12789 0.00028 -0.00688 0.03148 0.02461 -3.13068 D26 3.11641 0.00025 -0.01265 0.03325 0.02061 3.13702 D27 -0.00949 0.00010 -0.00236 0.00284 0.00048 -0.00901 D28 -0.02464 0.00016 -0.01050 0.02516 0.01467 -0.00997 D29 3.13265 0.00001 -0.00021 -0.00525 -0.00547 3.12719 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.749115 0.001800 NO RMS Displacement 0.223680 0.001200 NO Predicted change in Energy=-1.716988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028429 -0.125647 -0.140672 2 6 0 0.057497 -0.076003 1.408556 3 6 0 1.472769 -0.076725 1.922840 4 6 0 2.040205 -1.072955 2.569392 5 6 0 -1.857490 0.812315 -1.503131 6 6 0 -1.377557 -0.094406 -0.678378 7 1 0 0.522401 -1.039465 -0.461346 8 1 0 0.602463 0.705133 -0.540701 9 1 0 -0.454591 0.823753 1.736378 10 1 0 -0.489904 -0.925698 1.805774 11 1 0 2.047131 0.803475 1.685749 12 1 0 3.068204 -1.042595 2.877731 13 1 0 1.505935 -1.972973 2.816878 14 1 0 -2.870591 0.780933 -1.857357 15 1 0 -1.263687 1.633910 -1.861774 16 1 0 -2.014810 -0.893539 -0.334770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550296 0.000000 3 C 2.519244 1.505817 0.000000 4 C 3.505579 2.504513 1.316240 0.000000 5 C 2.508537 3.596415 4.859865 5.944049 0.000000 6 C 1.505623 2.532787 3.858886 4.815253 1.316319 7 H 1.087154 2.154281 2.741242 3.389723 3.190343 8 H 1.086155 2.169508 2.727226 3.860230 2.643697 9 H 2.158237 1.085938 2.135496 3.242749 3.530252 10 H 2.167350 1.086007 2.141622 2.646932 3.979929 11 H 2.876498 2.192935 1.077431 2.074094 5.041339 12 H 4.380843 3.486709 2.095265 1.073675 6.848000 13 H 3.787181 2.771253 2.096702 1.075511 6.142714 14 H 3.489013 4.469253 5.821532 6.866508 1.073701 15 H 2.779892 3.919744 4.973708 6.154515 1.075290 16 H 2.191383 2.828781 4.234051 4.990941 2.073584 6 7 8 9 10 6 C 0.000000 7 H 2.133092 0.000000 8 H 2.139790 1.748236 0.000000 9 H 2.743343 3.042382 2.513269 0.000000 10 H 2.765861 2.485466 3.059219 1.751183 0.000000 11 H 4.257203 3.214225 2.655901 2.502317 3.072620 12 H 5.771462 4.198876 4.562906 4.146809 3.717915 13 H 4.905136 3.547609 4.388832 3.582292 2.470322 14 H 2.094125 4.095741 3.715029 4.330569 4.690287 15 H 2.097730 3.506886 2.467870 3.775936 4.538860 16 H 1.078318 2.544554 3.073805 3.110149 2.628365 11 12 13 14 15 11 H 0.000000 12 H 2.423095 0.000000 13 H 3.046475 1.819337 0.000000 14 H 6.061196 7.811249 6.970399 0.000000 15 H 4.923013 6.956427 6.524585 1.819266 0.000000 16 H 4.843730 6.014932 4.847031 2.419605 3.046954 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 -0.532962 0.183366 -0.473257 2 6 0 0.560360 -0.218469 0.549774 3 6 0 1.874709 0.439470 0.222533 4 6 0 2.943583 -0.188630 -0.219605 5 6 0 -2.978379 0.223186 0.084512 6 6 0 -1.864613 -0.439003 -0.147277 7 1 0 -0.210538 -0.138733 -1.460272 8 1 0 -0.621012 1.265531 -0.503254 9 1 0 0.234030 0.080395 1.541466 10 1 0 0.668825 -1.299037 0.554164 11 1 0 1.889450 1.511635 0.327906 12 1 0 3.845348 0.332122 -0.481168 13 1 0 2.967791 -1.256075 -0.348830 14 1 0 -3.902011 -0.276300 0.308682 15 1 0 -3.021959 1.297444 0.066671 16 1 0 -1.866115 -1.516508 -0.105446 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0090495 1.3607669 1.3442576 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 213.1002811446 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) = -231.692310622 A.U. after 12 cycles Convg = 0.6513D-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 0.003429330 0.000638665 -0.001874374 2 6 -0.003113020 0.000287236 0.001757789 3 6 0.002370398 -0.001124754 -0.001350630 4 6 0.000417119 -0.001348794 0.000517054 5 6 -0.000361188 0.001561550 0.000112900 6 6 -0.002171691 -0.000987346 -0.000038172 7 1 -0.000548027 0.000203136 0.000731576 8 1 -0.001092647 -0.000092205 0.000273488 9 1 -0.000008132 0.000028212 -0.000480456 10 1 0.000987336 0.000262495 -0.000118167 11 1 0.000101628 -0.000278479 0.000832067 12 1 -0.000243914 0.001283452 0.000254336 13 1 -0.000713990 0.000884779 -0.000524324 14 1 -0.000090215 -0.000668406 0.000742390 15 1 0.000940872 -0.001105944 0.000275342 16 1 0.000096141 0.000456401 -0.001110821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429330 RMS 0.001117957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001722673 RMS 0.000652575 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 Trust test= 8.30D-01 RLast= 9.88D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00169 0.00237 0.00243 0.01271 0.01412 Eigenvalues --- 0.02681 0.02690 0.02704 0.02828 0.04007 Eigenvalues --- 0.04117 0.05365 0.05456 0.08973 0.09185 Eigenvalues --- 0.12657 0.12856 0.15975 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16941 0.21013 0.21995 Eigenvalues --- 0.22140 0.22846 0.27594 0.28532 0.29724 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37324 0.37619 Eigenvalues --- 0.53992 0.614901000.000001000.000001000.00000 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=-4.06684463D-04. Quartic linear search produced a step of 0.07056. Iteration 1 RMS(Cart)= 0.06911712 RMS(Int)= 0.00191134 Iteration 2 RMS(Cart)= 0.00286783 RMS(Int)= 0.00010538 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00010534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92963 0.00088 0.00000 0.00256 0.00256 2.93219 R2 2.84522 0.00147 -0.00142 0.00426 0.00284 2.84806 R3 2.05442 -0.00064 0.00015 -0.00148 -0.00133 2.05310 R4 2.05254 -0.00075 0.00017 -0.00173 -0.00157 2.05097 R5 2.84558 0.00172 -0.00107 0.00525 0.00418 2.84977 R6 2.05213 -0.00012 0.00004 -0.00011 -0.00007 2.05206 R7 2.05226 -0.00075 0.00011 -0.00173 -0.00162 2.05064 R8 2.48733 -0.00073 0.00020 -0.00110 -0.00090 2.48644 R9 2.03605 -0.00036 0.00022 -0.00071 -0.00049 2.03556 R10 2.02895 -0.00012 0.00005 -0.00029 -0.00024 2.02871 R11 2.03242 -0.00051 0.00008 -0.00115 -0.00108 2.03134 R12 2.48748 -0.00103 0.00027 -0.00182 -0.00155 2.48593 R13 2.02900 -0.00014 0.00006 -0.00037 -0.00032 2.02869 R14 2.03200 -0.00042 0.00008 -0.00088 -0.00080 2.03120 R15 2.03773 -0.00075 0.00022 -0.00170 -0.00148 2.03624 A1 1.95382 -0.00071 -0.00047 -0.00545 -0.00594 1.94789 A2 1.88932 0.00000 -0.00008 0.00024 0.00016 1.88947 A3 1.91096 0.00022 0.00020 -0.00105 -0.00086 1.91010 A4 1.91389 0.00036 -0.00003 0.00310 0.00307 1.91696 A5 1.92423 -0.00014 0.00102 -0.00329 -0.00229 1.92195 A6 1.86937 0.00032 -0.00067 0.00709 0.00642 1.87579 A7 1.93789 0.00054 -0.00023 0.00147 0.00124 1.93913 A8 1.89585 -0.00061 0.00006 -0.00318 -0.00313 1.89273 A9 1.90816 0.00022 -0.00012 0.00060 0.00048 1.90864 A10 1.91825 0.00030 -0.00015 0.00454 0.00438 1.92263 A11 1.92671 -0.00074 0.00088 -0.00612 -0.00523 1.92148 A12 1.87565 0.00030 -0.00046 0.00276 0.00230 1.87795 A13 2.18133 -0.00050 0.00105 -0.00064 -0.00007 2.18126 A14 2.01029 0.00086 -0.00113 0.00437 0.00275 2.01305 A15 2.09048 -0.00033 0.00002 -0.00116 -0.00162 2.08885 A16 2.13226 -0.00064 0.00040 -0.00343 -0.00316 2.12911 A17 2.13206 -0.00084 0.00066 -0.00434 -0.00380 2.12826 A18 2.01884 0.00148 -0.00106 0.00796 0.00678 2.02562 A19 2.13011 -0.00046 0.00040 -0.00248 -0.00211 2.12800 A20 2.13406 -0.00104 0.00067 -0.00554 -0.00490 2.12917 A21 2.01901 0.00150 -0.00107 0.00808 0.00699 2.02599 A22 2.18772 -0.00141 0.00085 -0.00564 -0.00480 2.18292 A23 2.00720 0.00141 -0.00094 0.00652 0.00558 2.01278 A24 2.08825 -0.00001 0.00010 -0.00090 -0.00082 2.08744 D1 -3.11913 -0.00014 0.00064 -0.01980 -0.01917 -3.13829 D2 -1.00784 0.00017 0.00034 -0.01533 -0.01499 -1.02283 D3 1.03407 0.00030 -0.00024 -0.01349 -0.01374 1.02033 D4 1.05254 -0.00014 0.00103 -0.02041 -0.01939 1.03315 D5 -3.11936 0.00017 0.00073 -0.01594 -0.01521 -3.13457 D6 -1.07745 0.00030 0.00014 -0.01410 -0.01396 -1.09141 D7 -0.97973 -0.00064 0.00176 -0.02842 -0.02666 -1.00639 D8 1.13155 -0.00033 0.00147 -0.02395 -0.02248 1.10907 D9 -3.10972 -0.00020 0.00088 -0.02212 -0.02123 -3.13095 D10 2.11963 -0.00026 -0.02340 -0.07684 -0.10024 2.01940 D11 -1.01770 -0.00018 -0.02203 -0.07191 -0.09393 -1.11164 D12 -2.06632 -0.00049 -0.02383 -0.07799 -0.10182 -2.16814 D13 1.07953 -0.00040 -0.02246 -0.07306 -0.09552 0.98401 D14 -0.01219 0.00004 -0.02406 -0.06942 -0.09348 -0.10567 D15 3.13366 0.00013 -0.02269 -0.06449 -0.08718 3.04648 D16 -1.93017 -0.00057 -0.01565 -0.06307 -0.07875 -2.00893 D17 1.16111 0.00016 -0.01754 -0.00358 -0.02109 1.14002 D18 2.25497 -0.00034 -0.01548 -0.06301 -0.07853 2.17644 D19 -0.93694 0.00039 -0.01737 -0.00352 -0.02086 -0.95780 D20 0.18898 -0.00044 -0.01536 -0.06547 -0.08085 0.10813 D21 -3.00292 0.00029 -0.01725 -0.00597 -0.02318 -3.02611 D22 3.09233 0.00109 -0.00151 0.05825 0.05670 -3.13416 D23 -0.04154 0.00031 -0.00025 0.02712 0.02683 -0.01471 D24 0.00319 0.00030 0.00047 -0.00392 -0.00341 -0.00022 D25 -3.13068 -0.00048 0.00174 -0.03506 -0.03328 3.11923 D26 3.13702 0.00025 0.00145 0.00922 0.01068 -3.13549 D27 -0.00901 0.00016 0.00003 0.00410 0.00414 -0.00488 D28 -0.00997 0.00062 0.00104 0.02372 0.02475 0.01479 D29 3.12719 0.00053 -0.00039 0.01860 0.01821 -3.13778 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.212645 0.001800 NO RMS Displacement 0.069159 0.001200 NO Predicted change in Energy=-2.328667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043823 -0.141371 -0.179354 2 6 0 0.076298 -0.079662 1.370728 3 6 0 1.493723 -0.097248 1.885269 4 6 0 2.020616 -1.059618 2.611538 5 6 0 -1.884056 0.837268 -1.446625 6 6 0 -1.368077 -0.119802 -0.706143 7 1 0 0.540809 -1.054765 -0.494142 8 1 0 0.606774 0.692717 -0.585944 9 1 0 -0.426118 0.828887 1.689010 10 1 0 -0.477812 -0.920136 1.775840 11 1 0 2.089294 0.761772 1.625111 12 1 0 3.035712 -1.019474 2.958634 13 1 0 1.453617 -1.923045 2.909033 14 1 0 -2.900419 0.803470 -1.790630 15 1 0 -1.311010 1.694807 -1.749247 16 1 0 -1.976769 -0.964288 -0.427909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551650 0.000000 3 C 2.523257 1.508031 0.000000 4 C 3.541181 2.506051 1.315765 0.000000 5 C 2.506078 3.552636 4.835724 5.942501 0.000000 6 C 1.507127 2.530064 3.860806 4.834615 1.315496 7 H 1.086451 2.155073 2.736144 3.440218 3.219780 8 H 1.085326 2.169456 2.741828 3.910693 2.639299 9 H 2.157088 1.085903 2.140569 3.225525 3.458013 10 H 2.168263 1.085150 2.139175 2.638179 3.930683 11 H 2.873275 2.196560 1.077173 2.072490 5.022825 12 H 4.423736 3.487525 2.092927 1.073549 6.859877 13 H 3.834060 2.767933 2.093618 1.074941 6.142568 14 H 3.486760 4.431134 5.799311 6.860522 1.073534 15 H 2.769781 3.848066 4.928256 6.140280 1.074865 16 H 2.195851 2.869275 4.259914 5.022590 2.071710 6 7 8 9 10 6 C 0.000000 7 H 2.136105 0.000000 8 H 2.138848 1.751135 0.000000 9 H 2.743001 3.041257 2.502164 0.000000 10 H 2.755603 2.491693 3.058700 1.751940 0.000000 11 H 4.262080 3.191997 2.662968 2.517118 3.072713 12 H 5.799428 4.259983 4.625514 4.124640 3.708601 13 H 4.927793 3.628875 4.446821 3.548943 2.453644 14 H 2.092036 4.120190 3.709978 4.269743 4.643226 15 H 2.093832 3.544668 2.456696 3.654376 4.467482 16 H 1.077533 2.520073 3.073326 3.178260 2.665583 11 12 13 14 15 11 H 0.000000 12 H 2.418022 0.000000 13 H 3.043154 1.822615 0.000000 14 H 6.047004 7.817691 6.962639 0.000000 15 H 4.880463 6.958841 6.513954 1.822749 0.000000 16 H 4.871041 6.049519 4.880773 2.415597 3.043018 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 -0.543506 0.173390 -0.516935 2 6 0 0.547357 -0.181397 0.527939 3 6 0 1.868722 0.450741 0.169399 4 6 0 2.958123 -0.211562 -0.155867 5 6 0 -2.961352 0.218826 0.140624 6 6 0 -1.870634 -0.449223 -0.166909 7 1 0 -0.213431 -0.183998 -1.488378 8 1 0 -0.643075 1.252109 -0.583130 9 1 0 0.217192 0.168220 1.501564 10 1 0 0.653365 -1.259836 0.585211 11 1 0 1.887687 1.527355 0.198459 12 1 0 3.877097 0.288446 -0.396670 13 1 0 2.985592 -1.285952 -0.176631 14 1 0 -3.880510 -0.277733 0.387711 15 1 0 -2.986938 1.293330 0.151694 16 1 0 -1.889239 -1.526592 -0.169333 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0170992 1.3618725 1.3444250 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 213.0954178864 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) = -231.692476261 A.U. after 11 cycles Convg = 0.4128D-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 0.001293184 -0.000025457 -0.001012154 2 6 -0.000592192 -0.000977090 -0.000606052 3 6 -0.000410116 0.001988976 0.002183453 4 6 -0.000138319 -0.000427040 0.001424836 5 6 -0.000246886 0.000981426 -0.001006418 6 6 -0.000776223 -0.001303577 0.000215744 7 1 -0.000298063 0.000304660 0.000241472 8 1 -0.000487228 0.000023137 0.000182715 9 1 0.000616187 0.000007679 -0.000003374 10 1 0.000302509 0.000051144 -0.000003918 11 1 0.000386332 -0.000648193 -0.000704186 12 1 0.000178920 0.000020696 -0.000838109 13 1 -0.000061005 -0.000023187 -0.000739906 14 1 -0.000047431 -0.000145549 0.000388633 15 1 0.000254828 -0.000194295 0.000325293 16 1 0.000025502 0.000366671 -0.000048029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183453 RMS 0.000703211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001242402 RMS 0.000389383 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= 7.11D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00177 0.00238 0.00243 0.01261 0.01739 Eigenvalues --- 0.02608 0.02682 0.02707 0.03666 0.04003 Eigenvalues --- 0.04295 0.05286 0.05391 0.08978 0.09180 Eigenvalues --- 0.12651 0.12803 0.15000 0.15989 0.16000 Eigenvalues --- 0.16004 0.16006 0.16088 0.20585 0.21634 Eigenvalues --- 0.22045 0.23064 0.27189 0.28559 0.29389 Eigenvalues --- 0.36981 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37295 0.37428 Eigenvalues --- 0.54051 0.615211000.000001000.000001000.00000 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=-1.06806060D-04. Quartic linear search produced a step of -0.18081. Iteration 1 RMS(Cart)= 0.01313511 RMS(Int)= 0.00010739 Iteration 2 RMS(Cart)= 0.00017550 RMS(Int)= 0.00001282 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93219 0.00072 -0.00046 0.00205 0.00159 2.93378 R2 2.84806 0.00078 -0.00051 0.00395 0.00344 2.85150 R3 2.05310 -0.00046 0.00024 -0.00163 -0.00139 2.05171 R4 2.05097 -0.00030 0.00028 -0.00130 -0.00101 2.04995 R5 2.84977 0.00040 -0.00076 0.00324 0.00248 2.85224 R6 2.05206 -0.00028 0.00001 -0.00063 -0.00062 2.05144 R7 2.05064 -0.00020 0.00029 -0.00103 -0.00074 2.04990 R8 2.48644 0.00022 0.00016 0.00082 0.00098 2.48741 R9 2.03556 -0.00013 0.00009 -0.00044 -0.00035 2.03521 R10 2.02871 -0.00010 0.00004 -0.00036 -0.00032 2.02839 R11 2.03134 -0.00015 0.00019 -0.00062 -0.00042 2.03092 R12 2.48593 0.00065 0.00028 0.00088 0.00116 2.48708 R13 2.02869 -0.00008 0.00006 -0.00040 -0.00035 2.02834 R14 2.03120 -0.00011 0.00014 -0.00036 -0.00022 2.03098 R15 2.03624 -0.00031 0.00027 -0.00115 -0.00089 2.03536 A1 1.94789 -0.00032 0.00107 -0.00477 -0.00371 1.94418 A2 1.88947 0.00007 -0.00003 0.00108 0.00105 1.89052 A3 1.91010 0.00007 0.00016 -0.00170 -0.00156 1.90854 A4 1.91696 0.00015 -0.00056 0.00287 0.00231 1.91928 A5 1.92195 -0.00007 0.00041 -0.00230 -0.00190 1.92005 A6 1.87579 0.00012 -0.00116 0.00527 0.00411 1.87990 A7 1.93913 0.00124 -0.00022 0.00438 0.00416 1.94329 A8 1.89273 -0.00025 0.00057 -0.00217 -0.00160 1.89113 A9 1.90864 -0.00022 -0.00009 0.00061 0.00053 1.90917 A10 1.92263 -0.00067 -0.00079 -0.00216 -0.00296 1.91968 A11 1.92148 -0.00045 0.00095 -0.00296 -0.00202 1.91946 A12 1.87795 0.00032 -0.00042 0.00225 0.00183 1.87978 A13 2.18126 -0.00050 0.00001 -0.00225 -0.00225 2.17902 A14 2.01305 0.00046 -0.00050 0.00288 0.00237 2.01542 A15 2.08885 0.00005 0.00029 -0.00053 -0.00025 2.08860 A16 2.12911 -0.00029 0.00057 -0.00262 -0.00210 2.12701 A17 2.12826 -0.00025 0.00069 -0.00240 -0.00176 2.12650 A18 2.02562 0.00055 -0.00123 0.00533 0.00405 2.02968 A19 2.12800 -0.00013 0.00038 -0.00169 -0.00131 2.12668 A20 2.12917 -0.00037 0.00089 -0.00345 -0.00257 2.12660 A21 2.02599 0.00050 -0.00126 0.00516 0.00390 2.02990 A22 2.18292 -0.00071 0.00087 -0.00515 -0.00429 2.17863 A23 2.01278 0.00051 -0.00101 0.00438 0.00336 2.01614 A24 2.08744 0.00021 0.00015 0.00068 0.00082 2.08826 D1 -3.13829 0.00019 0.00347 -0.00950 -0.00603 3.13886 D2 -1.02283 -0.00004 0.00271 -0.01086 -0.00815 -1.03099 D3 1.02033 0.00009 0.00248 -0.00905 -0.00657 1.01376 D4 1.03315 0.00016 0.00351 -0.01080 -0.00729 1.02586 D5 -3.13457 -0.00006 0.00275 -0.01216 -0.00941 3.13920 D6 -1.09141 0.00006 0.00252 -0.01036 -0.00783 -1.09924 D7 -1.00639 -0.00007 0.00482 -0.01676 -0.01194 -1.01833 D8 1.10907 -0.00029 0.00407 -0.01813 -0.01406 1.09501 D9 -3.13095 -0.00017 0.00384 -0.01632 -0.01248 3.13975 D10 2.01940 -0.00014 0.01812 -0.03761 -0.01949 1.99991 D11 -1.11164 0.00002 0.01698 -0.02782 -0.01084 -1.12247 D12 -2.16814 -0.00017 0.01841 -0.03743 -0.01902 -2.18716 D13 0.98401 0.00000 0.01727 -0.02764 -0.01037 0.97364 D14 -0.10567 0.00003 0.01690 -0.03063 -0.01373 -0.11940 D15 3.04648 0.00020 0.01576 -0.02084 -0.00507 3.04140 D16 -2.00893 0.00028 0.01424 -0.01475 -0.00050 -2.00942 D17 1.14002 -0.00045 0.00381 -0.03085 -0.02705 1.11297 D18 2.17644 0.00023 0.01420 -0.01345 0.00076 2.17720 D19 -0.95780 -0.00051 0.00377 -0.02955 -0.02579 -0.98359 D20 0.10813 0.00052 0.01462 -0.01306 0.00156 0.10969 D21 -3.02611 -0.00021 0.00419 -0.02917 -0.02499 -3.05110 D22 -3.13416 -0.00102 -0.01025 -0.01325 -0.02348 3.12555 D23 -0.01471 0.00014 -0.00485 0.00475 -0.00008 -0.01479 D24 -0.00022 -0.00025 0.00062 0.00352 0.00412 0.00390 D25 3.11923 0.00090 0.00602 0.02152 0.02752 -3.13644 D26 -3.13549 0.00031 -0.00193 0.01323 0.01129 -3.12420 D27 -0.00488 0.00014 -0.00075 0.00307 0.00232 -0.00255 D28 0.01479 0.00000 -0.00448 0.01107 0.00659 0.02138 D29 -3.13778 -0.00017 -0.00329 0.00091 -0.00238 -3.14017 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.039957 0.001800 NO RMS Displacement 0.013189 0.001200 NO Predicted change in Energy=-6.254046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049973 -0.142305 -0.186085 2 6 0 0.078098 -0.076235 1.364742 3 6 0 1.493097 -0.093480 1.889715 4 6 0 2.011561 -1.055739 2.623100 5 6 0 -1.887480 0.836769 -1.437111 6 6 0 -1.364292 -0.128967 -0.712012 7 1 0 0.552960 -1.052508 -0.498044 8 1 0 0.604805 0.696962 -0.591743 9 1 0 -0.422563 0.834908 1.677199 10 1 0 -0.478154 -0.914227 1.771008 11 1 0 2.100979 0.750666 1.610794 12 1 0 3.030444 -1.025653 2.959427 13 1 0 1.438300 -1.915832 2.917432 14 1 0 -2.906203 0.804136 -1.773594 15 1 0 -1.317213 1.700025 -1.728103 16 1 0 -1.967906 -0.979009 -0.441555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552489 0.000000 3 C 2.528624 1.509342 0.000000 4 C 3.545943 2.506226 1.316283 0.000000 5 C 2.505469 3.542239 4.833367 5.938806 0.000000 6 C 1.508948 2.529067 3.864572 4.835107 1.316109 7 H 1.085718 2.156056 2.739524 3.445151 3.225982 8 H 1.084789 2.168661 2.751635 3.922517 2.635465 9 H 2.156400 1.085574 2.139350 3.224009 3.441644 10 H 2.169100 1.084758 2.138585 2.635293 3.917170 11 H 2.869285 2.199171 1.076986 2.072645 5.020452 12 H 4.422416 3.487228 2.092048 1.073379 6.854498 13 H 3.834666 2.764979 2.092886 1.074718 6.131857 14 H 3.486389 4.419305 5.794772 6.853791 1.073351 15 H 2.764272 3.829841 4.919666 6.132531 1.074751 16 H 2.199358 2.874691 4.265856 5.023361 2.072354 6 7 8 9 10 6 C 0.000000 7 H 2.138823 0.000000 8 H 2.138684 1.752744 0.000000 9 H 2.743034 3.040668 2.494516 0.000000 10 H 2.750866 2.496180 3.057994 1.752531 0.000000 11 H 4.263483 3.177262 2.663191 2.525821 3.073998 12 H 5.796311 4.253558 4.632703 4.126627 3.706078 13 H 4.921409 3.632442 4.453730 3.545075 2.447508 14 H 2.091680 4.127948 3.706135 4.251750 4.627353 15 H 2.092814 3.547820 2.447775 3.625590 4.447709 16 H 1.077064 2.522570 3.074131 3.188651 2.668145 11 12 13 14 15 11 H 0.000000 12 H 2.416201 0.000000 13 H 3.042475 1.824583 0.000000 14 H 6.043906 7.809826 6.948284 0.000000 15 H 4.871709 6.950135 6.499867 1.824712 0.000000 16 H 4.874396 6.045855 4.874697 2.415436 3.042339 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 -0.544795 -0.174303 0.526234 2 6 0 0.543715 0.171999 -0.525167 3 6 0 1.870520 -0.452870 -0.168456 4 6 0 2.958492 0.218897 0.144027 5 6 0 -2.957037 -0.216708 -0.149535 6 6 0 -1.870859 0.452999 0.172724 7 1 0 -0.210753 0.185705 1.494528 8 1 0 -0.649993 -1.251903 0.593160 9 1 0 0.211371 -0.189900 -1.493179 10 1 0 0.648082 1.249534 -0.593914 11 1 0 1.888669 -1.529686 -0.162234 12 1 0 3.874779 -0.275801 0.404481 13 1 0 2.978228 1.293391 0.153608 14 1 0 -3.872729 0.279876 -0.408368 15 1 0 -2.977197 -1.291165 -0.164589 16 1 0 -1.890671 1.529870 0.177542 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9291769 1.3629131 1.3455995 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 213.0689149501 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) = -231.692532768 A.U. after 12 cycles Convg = 0.6214D-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 0.000216999 -0.000143248 -0.000231603 2 6 0.000055263 -0.000167372 0.000200317 3 6 -0.000094424 -0.000056678 -0.000049585 4 6 -0.000046915 -0.000122590 -0.000399133 5 6 0.000052005 0.000072626 -0.000113268 6 6 -0.000037743 0.000018211 0.000206414 7 1 -0.000050391 0.000085901 -0.000016001 8 1 -0.000083195 -0.000014431 -0.000123509 9 1 0.000052599 0.000020995 0.000012339 10 1 0.000032901 0.000000997 0.000088129 11 1 -0.000059130 0.000071574 0.000173866 12 1 -0.000011981 0.000052245 0.000023382 13 1 -0.000074095 0.000168657 0.000164273 14 1 -0.000005466 -0.000010574 -0.000060729 15 1 -0.000039338 -0.000035850 0.000100025 16 1 0.000092912 0.000059539 0.000025083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399133 RMS 0.000114216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000300258 RMS 0.000086766 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 4 5 6 Trust test= 9.04D-01 RLast= 7.59D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00186 0.00241 0.00243 0.01266 0.01737 Eigenvalues --- 0.02675 0.02696 0.02796 0.03865 0.03997 Eigenvalues --- 0.04342 0.05203 0.05383 0.08984 0.09140 Eigenvalues --- 0.12646 0.12689 0.14438 0.15987 0.16000 Eigenvalues --- 0.16003 0.16024 0.16072 0.20228 0.21414 Eigenvalues --- 0.22049 0.23210 0.27638 0.28601 0.29110 Eigenvalues --- 0.36801 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37247 0.37291 0.37410 Eigenvalues --- 0.54016 0.615171000.000001000.000001000.00000 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=-4.93675997D-06. Quartic linear search produced a step of -0.08322. Iteration 1 RMS(Cart)= 0.00314806 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93378 0.00021 -0.00013 0.00084 0.00071 2.93449 R2 2.85150 -0.00011 -0.00029 0.00018 -0.00010 2.85139 R3 2.05171 -0.00009 0.00012 -0.00042 -0.00031 2.05140 R4 2.04995 -0.00001 0.00008 -0.00017 -0.00008 2.04987 R5 2.85224 -0.00030 -0.00021 -0.00059 -0.00080 2.85145 R6 2.05144 0.00000 0.00005 -0.00013 -0.00007 2.05136 R7 2.04990 0.00002 0.00006 -0.00007 -0.00001 2.04989 R8 2.48741 -0.00024 -0.00008 -0.00021 -0.00029 2.48712 R9 2.03521 -0.00002 0.00003 -0.00012 -0.00009 2.03512 R10 2.02839 0.00000 0.00003 -0.00005 -0.00003 2.02837 R11 2.03092 -0.00005 0.00004 -0.00018 -0.00014 2.03078 R12 2.48708 0.00006 -0.00010 0.00034 0.00024 2.48732 R13 2.02834 0.00002 0.00003 0.00001 0.00004 2.02838 R14 2.03098 -0.00008 0.00002 -0.00022 -0.00020 2.03078 R15 2.03536 -0.00009 0.00007 -0.00035 -0.00027 2.03508 A1 1.94418 -0.00019 0.00031 -0.00125 -0.00094 1.94324 A2 1.89052 0.00007 -0.00009 0.00078 0.00070 1.89122 A3 1.90854 0.00017 0.00013 0.00086 0.00099 1.90953 A4 1.91928 0.00006 -0.00019 0.00042 0.00023 1.91951 A5 1.92005 -0.00006 0.00016 -0.00126 -0.00110 1.91895 A6 1.87990 -0.00004 -0.00034 0.00053 0.00019 1.88009 A7 1.94329 0.00003 -0.00035 0.00067 0.00032 1.94361 A8 1.89113 0.00001 0.00013 -0.00011 0.00002 1.89115 A9 1.90917 0.00006 -0.00004 0.00082 0.00078 1.90995 A10 1.91968 -0.00005 0.00025 -0.00121 -0.00096 1.91871 A11 1.91946 -0.00005 0.00017 -0.00052 -0.00035 1.91912 A12 1.87978 0.00001 -0.00015 0.00035 0.00020 1.87998 A13 2.17902 -0.00014 0.00019 -0.00102 -0.00082 2.17819 A14 2.01542 0.00008 -0.00020 0.00078 0.00060 2.01601 A15 2.08860 0.00006 0.00002 0.00021 0.00024 2.08884 A16 2.12701 -0.00002 0.00017 -0.00040 -0.00022 2.12679 A17 2.12650 -0.00003 0.00015 -0.00043 -0.00029 2.12621 A18 2.02968 0.00005 -0.00034 0.00083 0.00050 2.03017 A19 2.12668 0.00004 0.00011 0.00006 0.00017 2.12685 A20 2.12660 -0.00005 0.00021 -0.00063 -0.00042 2.12618 A21 2.02990 0.00001 -0.00032 0.00058 0.00025 2.03015 A22 2.17863 -0.00005 0.00036 -0.00082 -0.00046 2.17818 A23 2.01614 -0.00004 -0.00028 0.00025 -0.00003 2.01610 A24 2.08826 0.00009 -0.00007 0.00059 0.00052 2.08878 D1 3.13886 0.00005 0.00050 0.00304 0.00354 -3.14078 D2 -1.03099 0.00001 0.00068 0.00188 0.00256 -1.02842 D3 1.01376 0.00005 0.00055 0.00269 0.00324 1.01700 D4 1.02586 0.00005 0.00061 0.00278 0.00339 1.02924 D5 3.13920 0.00001 0.00078 0.00162 0.00240 -3.14158 D6 -1.09924 0.00005 0.00065 0.00243 0.00308 -1.09616 D7 -1.01833 -0.00004 0.00099 0.00122 0.00222 -1.01611 D8 1.09501 -0.00008 0.00117 0.00007 0.00123 1.09625 D9 3.13975 -0.00003 0.00104 0.00088 0.00191 -3.14152 D10 1.99991 0.00003 0.00162 -0.00041 0.00121 2.00112 D11 -1.12247 0.00000 0.00090 -0.00143 -0.00053 -1.12300 D12 -2.18716 0.00003 0.00158 0.00004 0.00163 -2.18554 D13 0.97364 0.00000 0.00086 -0.00097 -0.00011 0.97353 D14 -0.11940 -0.00002 0.00114 0.00019 0.00133 -0.11807 D15 3.04140 -0.00005 0.00042 -0.00083 -0.00041 3.04100 D16 -2.00942 -0.00003 0.00004 0.00544 0.00548 -2.00394 D17 1.11297 0.00002 0.00225 0.00416 0.00641 1.11938 D18 2.17720 -0.00003 -0.00006 0.00595 0.00588 2.18309 D19 -0.98359 0.00003 0.00215 0.00467 0.00681 -0.97677 D20 0.10969 0.00003 -0.00013 0.00657 0.00644 0.11613 D21 -3.05110 0.00008 0.00208 0.00529 0.00737 -3.04373 D22 3.12555 0.00007 0.00195 -0.00126 0.00070 3.12624 D23 -0.01479 -0.00018 0.00001 -0.00559 -0.00559 -0.02038 D24 0.00390 0.00001 -0.00034 0.00007 -0.00027 0.00363 D25 -3.13644 -0.00023 -0.00229 -0.00427 -0.00656 3.14019 D26 -3.12420 -0.00006 -0.00094 -0.00129 -0.00223 -3.12642 D27 -0.00255 -0.00003 -0.00019 -0.00024 -0.00043 -0.00298 D28 0.02138 -0.00008 -0.00055 -0.00297 -0.00352 0.01786 D29 -3.14017 -0.00005 0.00020 -0.00192 -0.00172 3.14130 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.010579 0.001800 NO RMS Displacement 0.003149 0.001200 NO Predicted change in Energy=-2.940392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049637 -0.144595 -0.186007 2 6 0 0.077699 -0.077121 1.365138 3 6 0 1.492166 -0.091804 1.890408 4 6 0 2.012629 -1.055844 2.619751 5 6 0 -1.885835 0.837223 -1.437475 6 6 0 -1.364971 -0.128747 -0.710785 7 1 0 0.550714 -1.055735 -0.497731 8 1 0 0.604889 0.693515 -0.593365 9 1 0 -0.423392 0.834015 1.676787 10 1 0 -0.477403 -0.915136 1.772919 11 1 0 2.097477 0.755728 1.616392 12 1 0 3.031007 -1.024013 2.957394 13 1 0 1.439803 -1.916214 2.913846 14 1 0 -2.904263 0.806124 -1.775061 15 1 0 -1.313852 1.699524 -1.727533 16 1 0 -1.969897 -0.977410 -0.439510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552865 0.000000 3 C 2.528869 1.508921 0.000000 4 C 3.543443 2.505176 1.316128 0.000000 5 C 2.505233 3.542052 4.832059 5.936565 0.000000 6 C 1.508893 2.528521 3.864040 4.833235 1.316236 7 H 1.085554 2.156782 2.742026 3.443238 3.225396 8 H 1.084746 2.169687 2.751930 3.919962 2.633796 9 H 2.156718 1.085535 2.138256 3.224120 3.440549 10 H 2.169999 1.084754 2.137962 2.633853 3.919321 11 H 2.872781 2.199152 1.076939 2.072612 5.019912 12 H 4.420737 3.486247 2.091771 1.073365 6.852329 13 H 3.831485 2.763347 2.092519 1.074643 6.129867 14 H 3.486328 4.419623 5.794008 6.852527 1.073372 15 H 2.763363 3.828511 4.916512 6.128328 1.074644 16 H 2.199173 2.874008 4.265993 5.022523 2.072654 6 7 8 9 10 6 C 0.000000 7 H 2.138820 0.000000 8 H 2.137815 1.752699 0.000000 9 H 2.741164 3.041146 2.496136 0.000000 10 H 2.752267 2.496527 3.059153 1.752623 0.000000 11 H 4.264575 3.184869 2.667342 2.522808 3.073482 12 H 5.794969 4.253322 4.630749 4.126149 3.704562 13 H 4.919323 3.629016 4.450650 3.544795 2.445312 14 H 2.091910 4.127343 3.704489 4.250970 4.630394 15 H 2.092597 3.546896 2.445396 3.623729 4.448512 16 H 1.076919 2.522499 3.073302 3.186166 2.669505 11 12 13 14 15 11 H 0.000000 12 H 2.416039 0.000000 13 H 3.042235 1.824788 0.000000 14 H 6.043335 7.808519 6.947509 0.000000 15 H 4.869266 6.945790 6.496042 1.824783 0.000000 16 H 4.875862 6.045674 4.873643 2.416140 3.042265 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 0.544322 0.170462 0.527801 2 6 0 -0.543918 -0.171168 -0.525960 3 6 0 -1.870071 0.453923 -0.169001 4 6 0 -2.956932 -0.218335 0.145638 5 6 0 2.956225 0.218954 -0.147892 6 6 0 1.870498 -0.453913 0.169791 7 1 0 0.211150 -0.194930 1.494193 8 1 0 0.650030 1.247587 0.600613 9 1 0 -0.210684 0.194233 -1.492306 10 1 0 -0.650001 -1.248247 -0.599032 11 1 0 -1.889245 1.530685 -0.165321 12 1 0 -3.873467 0.276077 0.405701 13 1 0 -2.976741 -1.292777 0.151866 14 1 0 3.872924 -0.274920 -0.408429 15 1 0 2.974231 1.293397 -0.158301 16 1 0 1.891065 -1.530635 0.168758 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9107305 1.3636883 1.3464165 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 213.0903363264 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) = -231.692534966 A.U. after 13 cycles Convg = 0.7749D-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 -0.000075645 0.000036739 0.000047064 2 6 0.000097000 0.000070779 0.000106797 3 6 -0.000002742 -0.000080778 -0.000099041 4 6 -0.000002049 0.000086918 0.000118256 5 6 0.000010548 -0.000079015 0.000134987 6 6 -0.000016240 0.000043780 -0.000143146 7 1 -0.000001337 0.000000538 0.000015800 8 1 0.000038227 -0.000003038 0.000019734 9 1 -0.000070063 0.000013972 -0.000051419 10 1 -0.000021866 -0.000005094 -0.000044676 11 1 -0.000001869 -0.000005544 -0.000005633 12 1 0.000012970 -0.000034832 0.000000439 13 1 0.000030699 -0.000042492 -0.000056527 14 1 -0.000001615 0.000019158 -0.000002789 15 1 0.000006176 -0.000014308 -0.000042918 16 1 -0.000002193 -0.000006783 0.000003073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143146 RMS 0.000054489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109699 RMS 0.000029788 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 4 5 6 7 Trust test= 7.48D-01 RLast= 2.06D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.00227 0.00244 0.01277 0.01745 Eigenvalues --- 0.02673 0.02687 0.03027 0.04000 0.04279 Eigenvalues --- 0.04464 0.05236 0.05387 0.08950 0.09795 Eigenvalues --- 0.12628 0.12753 0.14703 0.15930 0.15990 Eigenvalues --- 0.16000 0.16012 0.16087 0.20419 0.21440 Eigenvalues --- 0.22165 0.23176 0.27802 0.28492 0.29141 Eigenvalues --- 0.36710 0.37194 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37262 0.37316 0.37398 Eigenvalues --- 0.54755 0.613061000.000001000.000001000.00000 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=-3.70959771D-07. Quartic linear search produced a step of -0.20123. Iteration 1 RMS(Cart)= 0.00175083 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93449 -0.00003 -0.00014 0.00009 -0.00005 2.93444 R2 2.85139 0.00002 0.00002 -0.00002 0.00000 2.85140 R3 2.05140 -0.00001 0.00006 -0.00007 -0.00001 2.05139 R4 2.04987 0.00001 0.00002 0.00002 0.00003 2.04991 R5 2.85145 0.00002 0.00016 -0.00020 -0.00004 2.85141 R6 2.05136 0.00003 0.00001 0.00005 0.00007 2.05143 R7 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R8 2.48712 0.00004 0.00006 -0.00004 0.00002 2.48714 R9 2.03512 0.00000 0.00002 -0.00003 -0.00001 2.03511 R10 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R11 2.03078 0.00000 0.00003 -0.00003 0.00000 2.03078 R12 2.48732 -0.00011 -0.00005 -0.00011 -0.00016 2.48716 R13 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R14 2.03078 0.00000 0.00004 -0.00004 0.00000 2.03078 R15 2.03508 0.00001 0.00006 -0.00004 0.00001 2.03509 A1 1.94324 0.00004 0.00019 -0.00002 0.00017 1.94341 A2 1.89122 -0.00002 -0.00014 -0.00009 -0.00023 1.89099 A3 1.90953 -0.00003 -0.00020 0.00021 0.00001 1.90954 A4 1.91951 -0.00002 -0.00005 -0.00011 -0.00015 1.91936 A5 1.91895 0.00002 0.00022 0.00009 0.00031 1.91926 A6 1.88009 0.00000 -0.00004 -0.00008 -0.00012 1.87997 A7 1.94361 -0.00003 -0.00006 -0.00008 -0.00014 1.94347 A8 1.89115 -0.00004 0.00000 -0.00020 -0.00020 1.89095 A9 1.90995 -0.00003 -0.00016 -0.00025 -0.00041 1.90954 A10 1.91871 0.00007 0.00019 0.00043 0.00062 1.91934 A11 1.91912 0.00003 0.00007 0.00006 0.00013 1.91925 A12 1.87998 0.00000 -0.00004 0.00003 -0.00001 1.87997 A13 2.17819 0.00005 0.00017 -0.00001 0.00016 2.17835 A14 2.01601 -0.00003 -0.00012 0.00003 -0.00009 2.01592 A15 2.08884 -0.00002 -0.00005 -0.00001 -0.00006 2.08878 A16 2.12679 0.00003 0.00004 0.00013 0.00017 2.12696 A17 2.12621 0.00000 0.00006 -0.00006 0.00000 2.12621 A18 2.03017 -0.00003 -0.00010 -0.00007 -0.00017 2.03000 A19 2.12685 0.00002 -0.00003 0.00015 0.00012 2.12697 A20 2.12618 0.00000 0.00008 -0.00006 0.00002 2.12620 A21 2.03015 -0.00002 -0.00005 -0.00009 -0.00014 2.03001 A22 2.17818 0.00003 0.00009 0.00004 0.00013 2.17830 A23 2.01610 -0.00002 0.00001 -0.00013 -0.00012 2.01598 A24 2.08878 -0.00001 -0.00010 0.00009 -0.00002 2.08876 D1 -3.14078 -0.00003 -0.00071 -0.00007 -0.00078 -3.14157 D2 -1.02842 0.00001 -0.00052 0.00029 -0.00023 -1.02865 D3 1.01700 -0.00003 -0.00065 0.00007 -0.00058 1.01642 D4 1.02924 -0.00002 -0.00068 0.00014 -0.00055 1.02870 D5 -3.14158 0.00002 -0.00048 0.00049 0.00001 -3.14157 D6 -1.09616 -0.00002 -0.00062 0.00028 -0.00034 -1.09650 D7 -1.01611 0.00000 -0.00045 0.00017 -0.00028 -1.01639 D8 1.09625 0.00005 -0.00025 0.00052 0.00028 1.09652 D9 -3.14152 0.00001 -0.00039 0.00031 -0.00007 -3.14159 D10 2.00112 0.00000 -0.00024 0.00077 0.00053 2.00165 D11 -1.12300 0.00002 0.00011 0.00119 0.00130 -1.12170 D12 -2.18554 -0.00001 -0.00033 0.00057 0.00024 -2.18529 D13 0.97353 0.00000 0.00002 0.00100 0.00102 0.97455 D14 -0.11807 0.00000 -0.00027 0.00046 0.00019 -0.11788 D15 3.04100 0.00001 0.00008 0.00088 0.00097 3.04196 D16 -2.00394 0.00001 -0.00110 0.00354 0.00244 -2.00151 D17 1.11938 0.00002 -0.00129 0.00428 0.00299 1.12238 D18 2.18309 0.00003 -0.00118 0.00355 0.00237 2.18545 D19 -0.97677 0.00004 -0.00137 0.00430 0.00292 -0.97385 D20 0.11613 -0.00003 -0.00130 0.00322 0.00192 0.11805 D21 -3.04373 -0.00002 -0.00148 0.00396 0.00248 -3.04125 D22 3.12624 -0.00001 -0.00014 -0.00006 -0.00020 3.12604 D23 -0.02038 0.00007 0.00112 0.00057 0.00170 -0.01868 D24 0.00363 -0.00002 0.00006 -0.00084 -0.00078 0.00285 D25 3.14019 0.00006 0.00132 -0.00020 0.00112 3.14131 D26 -3.12642 0.00001 0.00045 -0.00003 0.00042 -3.12600 D27 -0.00298 0.00000 0.00009 -0.00047 -0.00038 -0.00337 D28 0.01786 0.00005 0.00071 0.00055 0.00126 0.01912 D29 3.14130 0.00003 0.00035 0.00011 0.00045 -3.14143 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007276 0.001800 NO RMS Displacement 0.001751 0.001200 NO Predicted change in Energy=-3.343091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049573 -0.144130 -0.185239 2 6 0 0.077475 -0.075974 1.365849 3 6 0 1.491919 -0.091335 1.891106 4 6 0 2.012749 -1.056514 2.618699 5 6 0 -1.885646 0.836433 -1.438097 6 6 0 -1.364896 -0.128727 -0.710407 7 1 0 0.550640 -1.055510 -0.496263 8 1 0 0.605185 0.693607 -0.592921 9 1 0 -0.423624 0.835423 1.676843 10 1 0 -0.478132 -0.913709 1.773533 11 1 0 2.096821 0.757116 1.619053 12 1 0 3.031182 -1.025199 2.956273 13 1 0 1.440672 -1.918335 2.909995 14 1 0 -2.904105 0.805219 -1.775601 15 1 0 -1.313357 1.697959 -1.729846 16 1 0 -1.970049 -0.976812 -0.437808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552836 0.000000 3 C 2.528707 1.508901 0.000000 4 C 3.542397 2.505270 1.316140 0.000000 5 C 2.505240 3.542379 4.832422 5.936188 0.000000 6 C 1.508893 2.528647 3.864021 4.832413 1.316149 7 H 1.085549 2.156580 2.741381 3.441040 3.225211 8 H 1.084764 2.169681 2.751877 3.919013 2.634191 9 H 2.156570 1.085570 2.138714 3.225281 3.440983 10 H 2.169680 1.084760 2.138043 2.634234 3.919012 11 H 2.873837 2.199070 1.076934 2.072586 5.021205 12 H 4.419884 3.486382 2.091892 1.073379 6.852107 13 H 3.829287 2.763510 2.092532 1.074645 6.128544 14 H 3.486363 4.419845 5.794272 6.852108 1.073378 15 H 2.763454 3.829436 4.917564 6.128617 1.074644 16 H 2.199096 2.873507 4.265341 5.021082 2.072573 6 7 8 9 10 6 C 0.000000 7 H 2.138705 0.000000 8 H 2.138049 1.752634 0.000000 9 H 2.741266 3.040923 2.496075 0.000000 10 H 2.751817 2.496088 3.058945 1.752651 0.000000 11 H 4.265510 3.186040 2.668678 2.522323 3.073419 12 H 5.794282 4.251355 4.629961 4.127292 3.704942 13 H 4.917440 3.624807 4.448675 3.546752 2.445942 14 H 2.091904 4.127261 3.704903 4.251243 4.629947 15 H 2.092533 3.546519 2.445838 3.625069 4.448828 16 H 1.076925 2.522594 3.073465 3.185495 2.668300 11 12 13 14 15 11 H 0.000000 12 H 2.416162 0.000000 13 H 3.042220 1.824706 0.000000 14 H 6.044439 7.808246 6.946197 0.000000 15 H 4.871306 6.946245 6.495412 1.824707 0.000000 16 H 4.876127 6.044373 4.871065 2.416151 3.042203 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 -0.543965 -0.169876 0.527346 2 6 0 0.543945 0.169895 -0.527314 3 6 0 1.870264 -0.454098 -0.169130 4 6 0 2.956385 0.218883 0.146565 5 6 0 -2.956378 -0.218914 -0.146512 6 6 0 -1.870247 0.454121 0.169067 7 1 0 -0.210265 0.197235 1.492899 8 1 0 -0.649518 -1.246891 0.602234 9 1 0 0.210199 -0.197220 -1.492872 10 1 0 0.649502 1.246907 -0.602201 11 1 0 1.890370 -1.530840 -0.165998 12 1 0 3.873053 -0.274766 0.407660 13 1 0 2.975031 1.293338 0.154365 14 1 0 -3.873039 0.274688 -0.407724 15 1 0 -2.975128 -1.293370 -0.153742 16 1 0 -1.890228 1.530854 0.165244 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066516 1.3638094 1.3465765 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 213.0938710903 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) = -231.692535283 A.U. after 13 cycles Convg = 0.4785D-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 -0.000009238 -0.000004947 -0.000035607 2 6 0.000009722 0.000006841 0.000036832 3 6 -0.000017173 0.000028175 0.000012866 4 6 0.000018252 -0.000012225 -0.000023079 5 6 -0.000003604 -0.000016051 -0.000008121 6 6 -0.000004154 0.000022250 0.000015845 7 1 0.000009281 -0.000005867 0.000006012 8 1 0.000004772 -0.000001678 0.000008632 9 1 -0.000001085 -0.000007922 -0.000006399 10 1 -0.000007666 -0.000000903 -0.000010103 11 1 0.000006258 -0.000005934 -0.000007858 12 1 -0.000003721 -0.000000663 0.000005371 13 1 -0.000003963 -0.000002239 0.000010252 14 1 0.000000048 0.000005884 0.000004384 15 1 0.000000887 0.000007070 -0.000003461 16 1 0.000001386 -0.000011792 -0.000005564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036832 RMS 0.000012384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018100 RMS 0.000005835 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 4 5 6 7 8 Trust test= 9.48D-01 RLast= 7.24D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00190 0.00219 0.00244 0.01312 0.01869 Eigenvalues --- 0.02665 0.02701 0.03107 0.03997 0.04288 Eigenvalues --- 0.04609 0.05222 0.05388 0.08951 0.09104 Eigenvalues --- 0.12662 0.12746 0.14535 0.15879 0.15990 Eigenvalues --- 0.16001 0.16019 0.16085 0.20295 0.21408 Eigenvalues --- 0.22202 0.23181 0.27770 0.28450 0.29212 Eigenvalues --- 0.36752 0.37218 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37241 0.37262 0.37360 0.37465 Eigenvalues --- 0.54519 0.615241000.000001000.000001000.00000 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=-3.33332521D-08. Quartic linear search produced a step of -0.04983. Iteration 1 RMS(Cart)= 0.00021630 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93444 0.00002 0.00000 0.00006 0.00006 2.93450 R2 2.85140 0.00000 0.00000 0.00000 0.00000 2.85140 R3 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R4 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R5 2.85141 0.00000 0.00000 -0.00001 -0.00001 2.85140 R6 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R9 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R12 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R15 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 A1 1.94341 0.00000 -0.00001 0.00000 -0.00001 1.94340 A2 1.89099 0.00000 0.00001 -0.00008 -0.00007 1.89092 A3 1.90954 -0.00001 0.00000 -0.00007 -0.00007 1.90947 A4 1.91936 0.00001 0.00001 0.00006 0.00007 1.91942 A5 1.91926 0.00001 -0.00002 0.00010 0.00008 1.91935 A6 1.87997 0.00000 0.00001 -0.00001 0.00000 1.87996 A7 1.94347 -0.00001 0.00001 -0.00008 -0.00007 1.94340 A8 1.89095 0.00000 0.00001 -0.00005 -0.00004 1.89091 A9 1.90954 -0.00001 0.00002 -0.00012 -0.00010 1.90944 A10 1.91934 0.00001 -0.00003 0.00014 0.00011 1.91945 A11 1.91925 0.00001 -0.00001 0.00010 0.00010 1.91934 A12 1.87997 0.00000 0.00000 0.00000 0.00000 1.87997 A13 2.17835 0.00000 -0.00001 0.00002 0.00001 2.17836 A14 2.01592 0.00000 0.00000 0.00000 0.00001 2.01593 A15 2.08878 0.00000 0.00000 -0.00003 -0.00003 2.08876 A16 2.12696 0.00000 -0.00001 0.00004 0.00003 2.12699 A17 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A18 2.03000 0.00000 0.00001 -0.00004 -0.00004 2.02997 A19 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A20 2.12620 0.00000 0.00000 0.00002 0.00002 2.12622 A21 2.03001 0.00000 0.00001 -0.00004 -0.00004 2.02997 A22 2.17830 0.00001 -0.00001 0.00006 0.00005 2.17835 A23 2.01598 -0.00001 0.00001 -0.00005 -0.00005 2.01593 A24 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 D1 -3.14157 0.00000 0.00004 -0.00011 -0.00007 3.14155 D2 -1.02865 0.00000 0.00001 -0.00001 0.00000 -1.02865 D3 1.01642 0.00000 0.00003 -0.00011 -0.00008 1.01634 D4 1.02870 0.00000 0.00003 -0.00013 -0.00010 1.02860 D5 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D6 -1.09650 -0.00001 0.00002 -0.00013 -0.00011 -1.09661 D7 -1.01639 0.00000 0.00001 -0.00003 -0.00002 -1.01641 D8 1.09652 0.00000 -0.00001 0.00006 0.00005 1.09657 D9 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D10 2.00165 0.00000 -0.00003 -0.00028 -0.00030 2.00135 D11 -1.12170 0.00000 -0.00006 -0.00050 -0.00056 -1.12226 D12 -2.18529 0.00000 -0.00001 -0.00034 -0.00035 -2.18564 D13 0.97455 -0.00001 -0.00005 -0.00056 -0.00061 0.97393 D14 -0.11788 0.00001 -0.00001 -0.00025 -0.00026 -0.11814 D15 3.04196 0.00000 -0.00005 -0.00048 -0.00052 3.04144 D16 -2.00151 0.00001 -0.00012 0.00039 0.00027 -2.00123 D17 1.12238 0.00000 -0.00015 -0.00006 -0.00021 1.12217 D18 2.18545 0.00001 -0.00012 0.00041 0.00029 2.18575 D19 -0.97385 0.00000 -0.00015 -0.00004 -0.00019 -0.97404 D20 0.11805 0.00000 -0.00010 0.00026 0.00016 0.11821 D21 -3.04125 -0.00001 -0.00012 -0.00020 -0.00032 -3.04157 D22 3.12604 0.00000 0.00001 -0.00008 -0.00007 3.12597 D23 -0.01868 -0.00001 -0.00008 -0.00036 -0.00045 -0.01912 D24 0.00285 0.00001 0.00004 0.00039 0.00043 0.00327 D25 3.14131 0.00000 -0.00006 0.00011 0.00005 3.14136 D26 -3.12600 0.00000 -0.00002 0.00009 0.00006 -3.12594 D27 -0.00337 0.00001 0.00002 0.00032 0.00034 -0.00303 D28 0.01912 0.00000 -0.00006 0.00001 -0.00005 0.01906 D29 -3.14143 0.00000 -0.00002 0.00024 0.00022 -3.14122 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.754088D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3493 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3455 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.4086 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.971 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9655 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7143 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3528 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.3434 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.4088 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.9698 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.9647 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.7145 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8102 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.5036 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6785 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.866 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8231 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3106 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8664 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8225 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3108 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8075 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.5071 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.6772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0015 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -58.9375 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 58.2365 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.9401 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 180.001 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -62.8249 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -58.2349 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 62.8261 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 180.0001 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.686 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -64.2685 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -125.2081 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 55.8374 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -6.7538 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 174.2917 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -114.6778 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 64.3074 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 125.2173 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -55.7975 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 6.7639 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -174.2508 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.109 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -1.0703 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.1631 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.9839 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.1069 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.1929 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 1.0952 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) -179.9908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049573 -0.144130 -0.185239 2 6 0 0.077475 -0.075974 1.365849 3 6 0 1.491919 -0.091335 1.891106 4 6 0 2.012749 -1.056514 2.618699 5 6 0 -1.885646 0.836433 -1.438097 6 6 0 -1.364896 -0.128727 -0.710407 7 1 0 0.550640 -1.055510 -0.496263 8 1 0 0.605185 0.693607 -0.592921 9 1 0 -0.423624 0.835423 1.676843 10 1 0 -0.478132 -0.913709 1.773533 11 1 0 2.096821 0.757116 1.619053 12 1 0 3.031182 -1.025199 2.956273 13 1 0 1.440672 -1.918335 2.909995 14 1 0 -2.904105 0.805219 -1.775601 15 1 0 -1.313357 1.697959 -1.729846 16 1 0 -1.970049 -0.976812 -0.437808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552836 0.000000 3 C 2.528707 1.508901 0.000000 4 C 3.542397 2.505270 1.316140 0.000000 5 C 2.505240 3.542379 4.832422 5.936188 0.000000 6 C 1.508893 2.528647 3.864021 4.832413 1.316149 7 H 1.085549 2.156580 2.741381 3.441040 3.225211 8 H 1.084764 2.169681 2.751877 3.919013 2.634191 9 H 2.156570 1.085570 2.138714 3.225281 3.440983 10 H 2.169680 1.084760 2.138043 2.634234 3.919012 11 H 2.873837 2.199070 1.076934 2.072586 5.021205 12 H 4.419884 3.486382 2.091892 1.073379 6.852107 13 H 3.829287 2.763510 2.092532 1.074645 6.128544 14 H 3.486363 4.419845 5.794272 6.852108 1.073378 15 H 2.763454 3.829436 4.917564 6.128617 1.074644 16 H 2.199096 2.873507 4.265341 5.021082 2.072573 6 7 8 9 10 6 C 0.000000 7 H 2.138705 0.000000 8 H 2.138049 1.752634 0.000000 9 H 2.741266 3.040923 2.496075 0.000000 10 H 2.751817 2.496088 3.058945 1.752651 0.000000 11 H 4.265510 3.186040 2.668678 2.522323 3.073419 12 H 5.794282 4.251355 4.629961 4.127292 3.704942 13 H 4.917440 3.624807 4.448675 3.546752 2.445942 14 H 2.091904 4.127261 3.704903 4.251243 4.629947 15 H 2.092533 3.546519 2.445838 3.625069 4.448828 16 H 1.076925 2.522594 3.073465 3.185495 2.668300 11 12 13 14 15 11 H 0.000000 12 H 2.416162 0.000000 13 H 3.042220 1.824706 0.000000 14 H 6.044439 7.808246 6.946197 0.000000 15 H 4.871306 6.946245 6.495412 1.824707 0.000000 16 H 4.876127 6.044373 4.871065 2.416151 3.042203 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 -0.543965 -0.169876 0.527346 2 6 0 0.543945 0.169895 -0.527314 3 6 0 1.870264 -0.454098 -0.169130 4 6 0 2.956385 0.218883 0.146565 5 6 0 -2.956378 -0.218914 -0.146512 6 6 0 -1.870247 0.454121 0.169067 7 1 0 -0.210265 0.197235 1.492899 8 1 0 -0.649518 -1.246891 0.602234 9 1 0 0.210199 -0.197220 -1.492872 10 1 0 0.649502 1.246907 -0.602201 11 1 0 1.890370 -1.530840 -0.165998 12 1 0 3.873053 -0.274766 0.407660 13 1 0 2.975031 1.293338 0.154365 14 1 0 -3.873039 0.274688 -0.407724 15 1 0 -2.975128 -1.293370 -0.153742 16 1 0 -1.890228 1.530854 0.165244 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066516 1.3638094 1.3465765 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43786 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10510 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21501 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81100 1.98570 2.16361 2.22781 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462926 0.234588 -0.082150 0.000763 -0.080092 0.273832 2 C 0.234588 5.462937 0.273832 -0.080085 0.000763 -0.082165 3 C -0.082150 0.273832 5.268823 0.544577 -0.000055 0.004458 4 C 0.000763 -0.080085 0.544577 5.195547 0.000000 -0.000055 5 C -0.080092 0.000763 -0.000055 0.000000 5.195554 0.544574 6 C 0.273832 -0.082165 0.004458 -0.000055 0.544574 5.268846 7 H 0.382652 -0.049123 0.000959 0.000917 0.000949 -0.045520 8 H 0.391656 -0.043496 -0.000105 0.000182 0.001784 -0.049637 9 H -0.049128 0.382655 -0.045517 0.000949 0.000917 0.000960 10 H -0.043497 0.391656 -0.049639 0.001785 0.000182 -0.000106 11 H -0.000137 -0.040152 0.398238 -0.040981 0.000002 -0.000032 12 H -0.000070 0.002628 -0.051142 0.396011 0.000000 0.000001 13 H 0.000056 -0.001950 -0.054806 0.399803 0.000000 -0.000001 14 H 0.002628 -0.000070 0.000001 0.000000 0.396010 -0.051142 15 H -0.001950 0.000056 -0.000001 0.000000 0.399803 -0.054806 16 H -0.040148 -0.000139 -0.000032 0.000002 -0.040983 0.398238 7 8 9 10 11 12 1 C 0.382652 0.391656 -0.049128 -0.043497 -0.000137 -0.000070 2 C -0.049123 -0.043496 0.382655 0.391656 -0.040152 0.002628 3 C 0.000959 -0.000105 -0.045517 -0.049639 0.398238 -0.051142 4 C 0.000917 0.000182 0.000949 0.001785 -0.040981 0.396011 5 C 0.000949 0.001784 0.000917 0.000182 0.000002 0.000000 6 C -0.045520 -0.049637 0.000960 -0.000106 -0.000032 0.000001 7 H 0.500988 -0.022576 0.003367 -0.001045 0.000209 -0.000010 8 H -0.022576 0.499272 -0.001045 0.002813 0.001402 0.000000 9 H 0.003367 -0.001045 0.500992 -0.022576 -0.000553 -0.000059 10 H -0.001045 0.002813 -0.022576 0.499276 0.002211 0.000055 11 H 0.000209 0.001402 -0.000553 0.002211 0.459312 -0.002116 12 H -0.000010 0.000000 -0.000059 0.000055 -0.002116 0.466148 13 H 0.000062 0.000003 0.000058 0.002263 0.002310 -0.021667 14 H -0.000059 0.000055 -0.000010 0.000000 0.000000 0.000000 15 H 0.000058 0.002263 0.000061 0.000003 0.000000 0.000000 16 H -0.000552 0.002211 0.000209 0.001404 0.000000 0.000000 13 14 15 16 1 C 0.000056 0.002628 -0.001950 -0.040148 2 C -0.001950 -0.000070 0.000056 -0.000139 3 C -0.054806 0.000001 -0.000001 -0.000032 4 C 0.399803 0.000000 0.000000 0.000002 5 C 0.000000 0.396010 0.399803 -0.040983 6 C -0.000001 -0.051142 -0.054806 0.398238 7 H 0.000062 -0.000059 0.000058 -0.000552 8 H 0.000003 0.000055 0.002263 0.002211 9 H 0.000058 -0.000010 0.000061 0.000209 10 H 0.002263 0.000000 0.000003 0.001404 11 H 0.002310 0.000000 0.000000 0.000000 12 H -0.021667 0.000000 0.000000 0.000000 13 H 0.469527 0.000000 0.000000 0.000000 14 H 0.000000 0.466150 -0.021667 -0.002115 15 H 0.000000 -0.021667 0.469528 0.002310 16 H 0.000000 -0.002115 0.002310 0.459307 Mulliken atomic charges: 1 1 C -0.451929 2 C -0.451936 3 C -0.207440 4 C -0.419414 5 C -0.419410 6 C -0.207446 7 H 0.228725 8 H 0.215216 9 H 0.228719 10 H 0.215215 11 H 0.220288 12 H 0.210221 13 H 0.204343 14 H 0.210218 15 H 0.204341 16 H 0.220287 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007988 2 C -0.008001 3 C 0.012848 4 C -0.004851 5 C -0.004850 6 C 0.012841 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1948 ZZ= -42.0926 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8675 ZZ= -3.0303 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0020 XXZ= 0.0012 XZZ= 0.0005 YZZ= -0.0001 YYZ= -0.0007 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1812 YYYY= -93.2275 ZZZZ= -87.8107 XXXY= -3.9086 XXXZ= 36.2219 YYYX= 1.7142 YYYZ= 0.1293 ZZZX= 1.0222 ZZZY= 1.3290 XXYY= -183.2112 XXZZ= -217.9016 YYZZ= -33.4070 XXYZ= -1.2299 YYXZ= 0.6192 ZZXY= 0.2033 N-N= 2.130938710903D+02 E-N=-9.643627618121D+02 KE= 2.312829558290D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,1,A12,6,D11,0 H,5,B14,1,A13,6,D12,0 H,6,B15,5,A14,1,D13,0 Variables: B1=1.55283615 B2=1.50890143 B3=1.3161403 B4=2.50524046 B5=1.31614916 B6=1.08554922 B7=1.08476374 B8=1.08557043 B9=1.08476042 B10=1.07693439 B11=1.0733788 B12=1.07464455 B13=1.07337849 B14=1.07464367 B15=1.07692531 A1=111.35284419 A2=124.81016007 A3=119.7510836 A4=29.63867366 A5=109.97097382 A6=109.96553585 A7=108.34344942 A8=109.40877928 A9=115.50363847 A10=121.86603065 A11=121.82309458 A12=151.49897636 A13=92.18818086 A14=119.67721257 D1=-114.67779951 D2=-153.16229792 D3=-77.09492626 D4=-125.20812755 D5=-6.75376065 D6=-58.93752303 D7=58.236525 D8=64.30743343 D9=179.10896213 D10=-1.07025384 D11=1.58977584 D12=-179.06872727 D13=178.91395396 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||# opt freq hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.0495729731,-0.14 41298916,-0.185239364|C,0.0774749074,-0.0759741765,1.3658494083|C,1.49 19193218,-0.0913350778,1.8911060895|C,2.0127493371,-1.0565139292,2.618 69881|C,-1.8856464472,0.8364325731,-1.438097221|C,-1.3648955442,-0.128 727203,-0.7104065444|H,0.5506399622,-1.0555096615,-0.4962632975|H,0.60 51847522,0.6936071727,-0.5929212668|H,-0.4236243991,0.8354232913,1.676 8434674|H,-0.4781324716,-0.9137092012,1.7735326757|H,2.0968205915,0.75 71159391,1.6190527888|H,3.0311818733,-1.0251991419,2.9562733809|H,1.44 06724607,-1.9183348116,2.9099954367|H,-2.9041051937,0.8052191793,-1.77 56011229|H,-1.3133573071,1.6979585657,-1.7298456228|H,-1.9700486361,-0 .97681217,-0.4378084207||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69 25353|RMSD=4.785e-009|RMSF=1.238e-005|Thermal=0.|Dipole=0.0000038,0.00 00161,0.0000284|PG=C01 [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:29:50 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: anti2input.chk Charge = 0 Multiplicity = 1 C,0,0.0495729731,-0.1441298916,-0.185239364 C,0,0.0774749074,-0.0759741765,1.3658494083 C,0,1.4919193218,-0.0913350778,1.8911060895 C,0,2.0127493371,-1.0565139292,2.61869881 C,0,-1.8856464472,0.8364325731,-1.438097221 C,0,-1.3648955442,-0.128727203,-0.7104065444 H,0,0.5506399622,-1.0555096615,-0.4962632975 H,0,0.6051847522,0.6936071727,-0.5929212668 H,0,-0.4236243991,0.8354232913,1.6768434674 H,0,-0.4781324716,-0.9137092012,1.7735326757 H,0,2.0968205915,0.7571159391,1.6190527888 H,0,3.0311818733,-1.0251991419,2.9562733809 H,0,1.4406724607,-1.9183348116,2.9099954367 H,0,-2.9041051937,0.8052191793,-1.7756011229 H,0,-1.3133573071,1.6979585657,-1.7298456228 H,0,-1.9700486361,-0.97681217,-0.4378084207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5089 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0848 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3161 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0769 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0746 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0769 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3493 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.3455 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.4086 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.971 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.9655 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.7143 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3528 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 108.3434 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.4088 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.9698 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 109.9647 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 107.7145 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.8102 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 115.5036 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 119.6785 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 121.866 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 121.8231 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 116.3106 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 121.8664 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 121.8225 calculate D2E/DX2 analytically ! ! A21 A(14,5,15) 116.3108 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 124.8075 calculate D2E/DX2 analytically ! ! A23 A(1,6,16) 115.5071 calculate D2E/DX2 analytically ! ! A24 A(5,6,16) 119.6772 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.9985 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -58.9375 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) 58.2365 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 58.9401 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -179.999 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -62.8249 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -58.2349 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 62.8261 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) -179.9999 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 114.686 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) -64.2685 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -125.2081 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,16) 55.8374 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,5) -6.7538 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 174.2917 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -114.6778 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 64.3074 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) 125.2173 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) -55.7975 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) 6.7639 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) -174.2508 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 179.109 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -1.0703 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,12) 0.1631 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,13) 179.9839 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,1) -179.1069 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,16) -0.1929 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,1) 1.0952 calculate D2E/DX2 analytically ! ! D29 D(15,5,6,16) -179.9908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049573 -0.144130 -0.185239 2 6 0 0.077475 -0.075974 1.365849 3 6 0 1.491919 -0.091335 1.891106 4 6 0 2.012749 -1.056514 2.618699 5 6 0 -1.885646 0.836433 -1.438097 6 6 0 -1.364896 -0.128727 -0.710407 7 1 0 0.550640 -1.055510 -0.496263 8 1 0 0.605185 0.693607 -0.592921 9 1 0 -0.423624 0.835423 1.676843 10 1 0 -0.478132 -0.913709 1.773533 11 1 0 2.096821 0.757116 1.619053 12 1 0 3.031182 -1.025199 2.956273 13 1 0 1.440672 -1.918335 2.909995 14 1 0 -2.904105 0.805219 -1.775601 15 1 0 -1.313357 1.697959 -1.729846 16 1 0 -1.970049 -0.976812 -0.437808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552836 0.000000 3 C 2.528707 1.508901 0.000000 4 C 3.542397 2.505270 1.316140 0.000000 5 C 2.505240 3.542379 4.832422 5.936188 0.000000 6 C 1.508893 2.528647 3.864021 4.832413 1.316149 7 H 1.085549 2.156580 2.741381 3.441040 3.225211 8 H 1.084764 2.169681 2.751877 3.919013 2.634191 9 H 2.156570 1.085570 2.138714 3.225281 3.440983 10 H 2.169680 1.084760 2.138043 2.634234 3.919012 11 H 2.873837 2.199070 1.076934 2.072586 5.021205 12 H 4.419884 3.486382 2.091892 1.073379 6.852107 13 H 3.829287 2.763510 2.092532 1.074645 6.128544 14 H 3.486363 4.419845 5.794272 6.852108 1.073378 15 H 2.763454 3.829436 4.917564 6.128617 1.074644 16 H 2.199096 2.873507 4.265341 5.021082 2.072573 6 7 8 9 10 6 C 0.000000 7 H 2.138705 0.000000 8 H 2.138049 1.752634 0.000000 9 H 2.741266 3.040923 2.496075 0.000000 10 H 2.751817 2.496088 3.058945 1.752651 0.000000 11 H 4.265510 3.186040 2.668678 2.522323 3.073419 12 H 5.794282 4.251355 4.629961 4.127292 3.704942 13 H 4.917440 3.624807 4.448675 3.546752 2.445942 14 H 2.091904 4.127261 3.704903 4.251243 4.629947 15 H 2.092533 3.546519 2.445838 3.625069 4.448828 16 H 1.076925 2.522594 3.073465 3.185495 2.668300 11 12 13 14 15 11 H 0.000000 12 H 2.416162 0.000000 13 H 3.042220 1.824706 0.000000 14 H 6.044439 7.808246 6.946197 0.000000 15 H 4.871306 6.946245 6.495412 1.824707 0.000000 16 H 4.876127 6.044373 4.871065 2.416151 3.042203 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 -0.543965 -0.169876 0.527346 2 6 0 0.543945 0.169895 -0.527314 3 6 0 1.870264 -0.454098 -0.169130 4 6 0 2.956385 0.218883 0.146565 5 6 0 -2.956378 -0.218914 -0.146512 6 6 0 -1.870247 0.454121 0.169067 7 1 0 -0.210265 0.197235 1.492899 8 1 0 -0.649518 -1.246891 0.602234 9 1 0 0.210199 -0.197220 -1.492872 10 1 0 0.649502 1.246907 -0.602201 11 1 0 1.890370 -1.530840 -0.165998 12 1 0 3.873053 -0.274766 0.407660 13 1 0 2.975031 1.293338 0.154365 14 1 0 -3.873039 0.274688 -0.407724 15 1 0 -2.975128 -1.293370 -0.153742 16 1 0 -1.890228 1.530854 0.165244 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066516 1.3638094 1.3465765 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 213.0938710903 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 checkpoint file: anti2input.chk 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) = -231.692535283 A.U. after 1 cycles Convg = 0.1592D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 20 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43786 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10510 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21501 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81100 1.98570 2.16361 2.22781 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462926 0.234588 -0.082150 0.000763 -0.080092 0.273832 2 C 0.234588 5.462937 0.273832 -0.080085 0.000763 -0.082165 3 C -0.082150 0.273832 5.268823 0.544577 -0.000055 0.004458 4 C 0.000763 -0.080085 0.544577 5.195547 0.000000 -0.000055 5 C -0.080092 0.000763 -0.000055 0.000000 5.195554 0.544574 6 C 0.273832 -0.082165 0.004458 -0.000055 0.544574 5.268846 7 H 0.382652 -0.049123 0.000959 0.000917 0.000949 -0.045520 8 H 0.391656 -0.043496 -0.000105 0.000182 0.001784 -0.049637 9 H -0.049128 0.382655 -0.045517 0.000949 0.000917 0.000960 10 H -0.043497 0.391656 -0.049639 0.001785 0.000182 -0.000106 11 H -0.000137 -0.040152 0.398238 -0.040981 0.000002 -0.000032 12 H -0.000070 0.002628 -0.051142 0.396011 0.000000 0.000001 13 H 0.000056 -0.001950 -0.054806 0.399803 0.000000 -0.000001 14 H 0.002628 -0.000070 0.000001 0.000000 0.396010 -0.051142 15 H -0.001950 0.000056 -0.000001 0.000000 0.399803 -0.054806 16 H -0.040148 -0.000139 -0.000032 0.000002 -0.040983 0.398238 7 8 9 10 11 12 1 C 0.382652 0.391656 -0.049128 -0.043497 -0.000137 -0.000070 2 C -0.049123 -0.043496 0.382655 0.391656 -0.040152 0.002628 3 C 0.000959 -0.000105 -0.045517 -0.049639 0.398238 -0.051142 4 C 0.000917 0.000182 0.000949 0.001785 -0.040981 0.396011 5 C 0.000949 0.001784 0.000917 0.000182 0.000002 0.000000 6 C -0.045520 -0.049637 0.000960 -0.000106 -0.000032 0.000001 7 H 0.500988 -0.022576 0.003367 -0.001045 0.000209 -0.000010 8 H -0.022576 0.499272 -0.001045 0.002813 0.001402 0.000000 9 H 0.003367 -0.001045 0.500992 -0.022576 -0.000553 -0.000059 10 H -0.001045 0.002813 -0.022576 0.499276 0.002211 0.000055 11 H 0.000209 0.001402 -0.000553 0.002211 0.459312 -0.002116 12 H -0.000010 0.000000 -0.000059 0.000055 -0.002116 0.466148 13 H 0.000062 0.000003 0.000058 0.002263 0.002310 -0.021667 14 H -0.000059 0.000055 -0.000010 0.000000 0.000000 0.000000 15 H 0.000058 0.002263 0.000061 0.000003 0.000000 0.000000 16 H -0.000552 0.002211 0.000209 0.001404 0.000000 0.000000 13 14 15 16 1 C 0.000056 0.002628 -0.001950 -0.040148 2 C -0.001950 -0.000070 0.000056 -0.000139 3 C -0.054806 0.000001 -0.000001 -0.000032 4 C 0.399803 0.000000 0.000000 0.000002 5 C 0.000000 0.396010 0.399803 -0.040983 6 C -0.000001 -0.051142 -0.054806 0.398238 7 H 0.000062 -0.000059 0.000058 -0.000552 8 H 0.000003 0.000055 0.002263 0.002211 9 H 0.000058 -0.000010 0.000061 0.000209 10 H 0.002263 0.000000 0.000003 0.001404 11 H 0.002310 0.000000 0.000000 0.000000 12 H -0.021667 0.000000 0.000000 0.000000 13 H 0.469527 0.000000 0.000000 0.000000 14 H 0.000000 0.466150 -0.021667 -0.002115 15 H 0.000000 -0.021667 0.469528 0.002310 16 H 0.000000 -0.002115 0.002310 0.459307 Mulliken atomic charges: 1 1 C -0.451929 2 C -0.451936 3 C -0.207440 4 C -0.419414 5 C -0.419409 6 C -0.207446 7 H 0.228725 8 H 0.215216 9 H 0.228719 10 H 0.215215 11 H 0.220288 12 H 0.210221 13 H 0.204343 14 H 0.210218 15 H 0.204341 16 H 0.220288 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007988 2 C -0.008001 3 C 0.012848 4 C -0.004851 5 C -0.004850 6 C 0.012841 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081301 2 C 0.081305 3 C 0.024155 4 C -0.143452 5 C -0.143445 6 C 0.024149 7 H -0.018774 8 H -0.020740 9 H -0.018775 10 H -0.020747 11 H 0.011286 12 H 0.029278 13 H 0.036948 14 H 0.029276 15 H 0.036944 16 H 0.011291 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041788 2 C 0.041782 3 C 0.035441 4 C -0.077227 5 C -0.077225 6 C 0.035440 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1948 ZZ= -42.0926 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8675 ZZ= -3.0303 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0020 XXZ= 0.0012 XZZ= 0.0005 YZZ= -0.0001 YYZ= -0.0007 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1812 YYYY= -93.2275 ZZZZ= -87.8107 XXXY= -3.9087 XXXZ= 36.2219 YYYX= 1.7142 YYYZ= 0.1293 ZZZX= 1.0222 ZZZY= 1.3290 XXYY= -183.2112 XXZZ= -217.9016 YYZZ= -33.4070 XXYZ= -1.2300 YYXZ= 0.6192 ZZXY= 0.2033 N-N= 2.130938710903D+02 E-N=-9.643627617046D+02 KE= 2.312829557662D+02 Exact polarizability: 85.799 10.677 54.906 11.168 2.522 32.642 Approx polarizability: 61.365 9.974 50.808 9.478 3.059 29.387 Full mass-weighted force constant matrix: Low frequencies --- -4.2570 -1.3710 -1.2824 -0.0009 -0.0006 0.0003 Low frequencies --- 71.2952 85.7037 116.2089 Diagonal vibrational polarizability: 1.3855530 0.6883861 4.7872566 Diagonal vibrational hyperpolarizability: 0.0005740 0.0094479 -0.0144887 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 71.2952 85.7037 116.2089 Red. masses -- 2.6544 2.7317 2.4546 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3544 Depolar (P) -- 0.7411 0.7185 0.7424 Depolar (U) -- 0.8513 0.8362 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 -0.09 -0.10 2 6 -0.04 -0.03 0.12 0.00 0.18 0.07 0.06 0.09 0.10 3 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 0.03 0.04 0.12 4 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 0.13 -0.02 -0.10 5 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 -0.13 0.02 0.10 6 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 -0.03 -0.04 -0.12 7 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 -0.18 -0.25 0.01 8 1 -0.06 -0.03 0.09 0.11 0.18 0.16 -0.07 -0.10 -0.28 9 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 0.18 0.25 -0.01 10 1 -0.06 -0.03 0.09 0.11 0.18 0.16 0.07 0.10 0.28 11 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 -0.06 0.04 0.29 12 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 0.11 -0.07 -0.11 13 1 0.10 0.03 -0.45 0.20 -0.18 0.06 0.24 -0.02 -0.27 14 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 -0.11 0.07 0.11 15 1 0.10 0.03 -0.45 0.20 -0.18 0.06 -0.24 0.02 0.27 16 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 0.06 -0.04 -0.29 4 5 6 A A A Frequencies -- 248.8068 376.4820 444.6377 Red. masses -- 1.7819 2.5311 1.9626 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4334 0.0000 0.0000 Raman Activ -- 0.0000 11.2667 6.8865 Depolar (P) -- 0.7409 0.4790 0.5544 Depolar (U) -- 0.8512 0.6477 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 2 6 -0.03 -0.04 0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 3 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 4 6 -0.01 0.04 -0.03 0.16 0.00 0.02 0.07 -0.05 0.04 5 6 -0.01 0.04 -0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 6 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 7 1 -0.10 0.05 0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 8 1 -0.04 -0.03 0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 9 1 -0.10 0.05 0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 10 1 -0.04 -0.03 0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 11 1 0.17 -0.01 -0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 12 1 0.09 0.10 -0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 13 1 -0.16 0.04 0.27 0.12 0.00 0.28 0.37 -0.05 -0.02 14 1 0.09 0.10 -0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 15 1 -0.16 0.04 0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 16 1 0.17 -0.01 -0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 7 8 9 A A A Frequencies -- 505.5199 682.2656 744.7676 Red. masses -- 1.9491 1.5747 1.4536 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7368 0.0000 32.9119 Raman Activ -- 0.0000 23.8555 0.0000 Depolar (P) -- 0.4232 0.5539 0.7015 Depolar (U) -- 0.5947 0.7130 0.8245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 2 6 -0.10 -0.06 -0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 3 6 0.00 0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 4 6 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 5 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 6 6 0.00 0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 7 1 -0.05 -0.28 0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 8 1 -0.29 -0.06 -0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 9 1 -0.05 -0.28 0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 10 1 -0.29 -0.06 -0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 11 1 0.02 0.13 -0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 12 1 0.01 -0.26 -0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 13 1 0.32 -0.03 0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 14 1 0.02 -0.26 -0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 15 1 0.32 -0.03 0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 16 1 0.02 0.13 -0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 10 11 12 A A A Frequencies -- 854.5104 975.4346 1027.8708 Red. masses -- 1.2447 2.9020 1.7802 Frc consts -- 0.5355 1.6268 1.1081 IR Inten -- 5.0376 0.3717 0.0000 Raman Activ -- 0.0000 0.0000 9.6967 Depolar (P) -- 0.4030 0.4326 0.2247 Depolar (U) -- 0.5745 0.6040 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 2 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 3 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 4 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 5 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 6 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 7 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 8 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 9 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 10 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 11 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 12 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 13 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 14 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 15 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 16 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 13 14 15 A A A Frequencies -- 1050.4238 1095.1618 1112.1210 Red. masses -- 2.8381 1.6676 1.2406 Frc consts -- 1.8451 1.1784 0.9040 IR Inten -- 0.0000 0.0000 153.0311 Raman Activ -- 14.2805 9.4985 0.0000 Depolar (P) -- 0.5900 0.2236 0.7087 Depolar (U) -- 0.7421 0.3655 0.8295 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 2 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 3 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 4 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 5 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 6 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 7 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 8 1 0.15 0.07 -0.31 -0.21 0.01 -0.12 -0.02 0.00 0.00 9 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 10 1 -0.15 -0.07 0.31 0.21 -0.01 0.12 -0.02 0.00 0.00 11 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.21 12 1 0.06 0.00 -0.01 0.04 -0.12 -0.44 0.10 0.01 -0.31 13 1 0.12 0.02 0.03 0.20 0.02 -0.06 0.15 0.00 -0.56 14 1 -0.06 0.00 0.01 -0.04 0.12 0.44 0.10 0.01 -0.31 15 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.06 0.15 0.00 -0.56 16 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 16 17 18 A A A Frequencies -- 1113.6895 1160.2252 1175.0447 Red. masses -- 1.2592 1.1755 1.3870 Frc consts -- 0.9201 0.9323 1.1283 IR Inten -- 0.0010 1.9265 0.0000 Raman Activ -- 4.6182 0.0000 18.2195 Depolar (P) -- 0.5571 0.7486 0.6271 Depolar (U) -- 0.7155 0.8562 0.7708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 0.01 -0.01 -0.01 0.00 -0.05 2 6 0.00 0.00 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.05 3 6 0.00 -0.01 0.02 0.03 -0.03 -0.05 0.03 0.01 -0.10 4 6 0.03 0.01 -0.09 -0.03 0.03 0.04 -0.02 0.00 0.05 5 6 -0.03 -0.01 0.09 -0.03 0.03 0.04 0.02 0.00 -0.05 6 6 0.00 0.01 -0.02 0.03 -0.03 -0.05 -0.03 -0.01 0.10 7 1 0.04 -0.09 0.07 -0.19 0.05 0.04 -0.02 0.06 -0.07 8 1 -0.07 0.00 -0.02 0.16 -0.01 -0.06 0.02 0.01 0.05 9 1 -0.04 0.09 -0.07 -0.19 0.05 0.04 0.02 -0.06 0.07 10 1 0.07 0.00 0.02 0.16 -0.01 -0.06 -0.02 -0.01 -0.05 11 1 -0.02 -0.01 0.28 0.07 -0.03 0.48 -0.20 0.01 0.54 12 1 -0.07 -0.03 0.18 0.00 -0.13 -0.35 0.10 0.01 -0.35 13 1 -0.12 0.01 0.58 0.15 0.02 0.15 -0.05 0.00 0.08 14 1 0.07 0.03 -0.18 0.00 -0.13 -0.35 -0.10 -0.01 0.34 15 1 0.12 -0.01 -0.58 0.15 0.02 0.15 0.05 0.00 -0.08 16 1 0.02 0.01 -0.28 0.07 -0.03 0.48 0.20 -0.01 -0.54 19 20 21 A A A Frequencies -- 1177.2590 1305.5486 1377.4507 Red. masses -- 1.2544 1.9289 1.3245 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6445 0.0000 1.7947 Raman Activ -- 0.0000 4.8407 0.0000 Depolar (P) -- 0.6717 0.7366 0.6800 Depolar (U) -- 0.8036 0.8483 0.8095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 2 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 3 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 4 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 5 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 6 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 7 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 8 1 0.24 -0.01 -0.09 -0.16 0.13 -0.27 -0.40 0.09 -0.02 9 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 10 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 11 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 12 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 13 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 14 1 -0.20 -0.20 0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 15 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 16 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 22 23 24 A A A Frequencies -- 1429.7717 1443.4884 1469.5938 Red. masses -- 1.2820 1.1096 1.2536 Frc consts -- 1.5441 1.3622 1.5952 IR Inten -- 0.3836 0.0000 1.1942 Raman Activ -- 0.0000 75.1821 0.0004 Depolar (P) -- 0.6139 0.5868 0.2647 Depolar (U) -- 0.7608 0.7396 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.05 0.02 0.02 0.03 0.02 0.01 -0.01 2 6 0.08 0.01 -0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 3 6 0.02 -0.04 0.04 0.02 0.01 -0.01 0.00 0.06 0.01 4 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 6 6 0.02 -0.04 0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 7 1 -0.42 0.03 0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 8 1 -0.47 0.07 0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 9 1 -0.42 0.03 0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 10 1 -0.47 0.07 0.14 -0.37 0.02 0.17 -0.17 0.04 0.03 11 1 -0.14 -0.04 -0.07 0.26 0.02 0.10 0.56 0.08 0.15 12 1 -0.05 -0.08 -0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 13 1 0.07 0.02 0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 14 1 -0.05 -0.08 -0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 15 1 0.07 0.02 0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 16 1 -0.14 -0.04 -0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 25 26 27 A A A Frequencies -- 1471.1856 1497.6955 1613.7988 Red. masses -- 1.2664 1.3062 1.1759 Frc consts -- 1.6150 1.7263 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3146 9.8989 42.4544 Depolar (P) -- 0.2648 0.5647 0.4637 Depolar (U) -- 0.4187 0.7218 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 -0.02 -0.01 0.01 2 6 0.02 0.03 0.02 0.11 -0.03 -0.02 0.02 0.01 -0.01 3 6 -0.02 0.07 0.00 0.01 0.00 0.02 -0.08 -0.02 -0.02 4 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 5 6 0.01 0.07 0.00 0.01 0.00 0.00 0.01 0.02 0.00 6 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 0.08 0.02 0.02 7 1 0.24 0.01 -0.12 0.41 0.00 -0.16 -0.05 0.14 -0.04 8 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 0.06 -0.02 -0.14 9 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 0.05 -0.14 0.04 10 1 0.18 0.01 -0.11 -0.48 0.04 0.23 -0.06 0.02 0.14 11 1 0.52 0.08 0.14 -0.04 0.00 0.00 0.18 -0.02 0.06 12 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 0.22 0.42 0.07 13 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 0.40 -0.01 0.12 14 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 -0.22 -0.42 -0.07 15 1 0.26 0.07 0.07 0.05 0.00 -0.02 -0.40 0.01 -0.12 16 1 -0.52 -0.08 -0.13 0.04 0.00 0.00 -0.18 0.02 -0.06 28 29 30 A A A Frequencies -- 1617.2348 1647.0804 1656.2193 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.7010 0.0000 12.6756 Raman Activ -- 0.0000 22.3543 0.0000 Depolar (P) -- 0.4674 0.7448 0.7476 Depolar (U) -- 0.6370 0.8537 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 2 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 3 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 7 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 8 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 9 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 10 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 11 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 12 1 -0.22 -0.43 -0.07 -0.05 -0.10 -0.02 0.03 0.07 0.01 13 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 14 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 15 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 16 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1855.5934 1858.1082 3198.7890 Red. masses -- 4.0008 4.0481 1.0574 Frc consts -- 8.1163 8.2347 6.3745 IR Inten -- 0.0008 16.8606 0.0030 Raman Activ -- 55.9202 0.0026 141.8947 Depolar (P) -- 0.1643 0.1669 0.1442 Depolar (U) -- 0.2823 0.2860 0.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.04 0.01 0.01 -0.01 0.02 -0.04 2 6 -0.03 -0.01 -0.01 0.04 0.01 0.01 0.01 -0.02 0.04 3 6 0.24 0.10 0.07 -0.24 -0.10 -0.07 0.00 0.00 0.00 4 6 -0.21 -0.12 -0.06 0.21 0.12 0.06 0.00 0.00 0.00 5 6 0.21 0.12 0.06 0.21 0.12 0.06 0.00 0.00 0.00 6 6 -0.24 -0.10 -0.07 -0.24 -0.10 -0.07 0.00 0.00 0.00 7 1 0.11 -0.04 -0.01 0.08 -0.04 0.01 0.18 0.20 0.49 8 1 -0.10 0.01 -0.02 -0.12 0.02 0.00 -0.04 -0.41 0.01 9 1 -0.11 0.04 0.01 0.08 -0.04 0.01 -0.18 -0.21 -0.50 10 1 0.10 -0.01 0.02 -0.12 0.02 -0.01 0.05 0.42 -0.01 11 1 -0.24 0.13 -0.07 0.26 -0.13 0.07 0.00 0.01 0.00 12 1 -0.02 0.34 -0.01 0.02 -0.34 0.01 0.00 0.00 0.00 13 1 0.32 -0.16 0.09 -0.32 0.17 -0.09 0.00 -0.01 0.00 14 1 0.02 -0.34 0.01 0.02 -0.33 0.01 0.00 0.00 0.00 15 1 -0.33 0.17 -0.09 -0.32 0.16 -0.09 0.00 0.01 0.00 16 1 0.24 -0.13 0.07 0.25 -0.13 0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3206.0926 3228.9601 3253.1817 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4074 6.7733 6.8888 IR Inten -- 48.1962 0.0003 24.0939 Raman Activ -- 0.0080 111.2156 0.0004 Depolar (P) -- 0.1106 0.7445 0.4572 Depolar (U) -- 0.1992 0.8535 0.6275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 2 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.17 0.19 0.47 0.13 0.13 0.37 0.14 0.15 0.40 8 1 -0.05 -0.46 0.02 0.05 0.56 -0.04 0.05 0.52 -0.04 9 1 0.16 0.19 0.47 -0.13 -0.13 -0.37 0.14 0.15 0.40 10 1 -0.05 -0.45 0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 11 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 12 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 37 38 39 A A A Frequencies -- 3302.9549 3304.2011 3315.8932 Red. masses -- 1.0706 1.0694 1.0841 Frc consts -- 6.8813 6.8792 7.0232 IR Inten -- 0.0206 41.4069 7.3517 Raman Activ -- 48.9512 0.0247 100.8949 Depolar (P) -- 0.6402 0.5357 0.1520 Depolar (U) -- 0.7807 0.6976 0.2638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.05 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.01 0.04 0.05 0.01 5 6 0.02 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 7 1 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 0.01 0.00 0.01 8 1 0.00 -0.04 0.00 -0.01 -0.11 0.01 0.00 0.03 0.00 9 1 0.01 0.01 0.03 -0.02 -0.02 -0.06 0.02 0.02 0.05 10 1 0.00 0.05 0.00 -0.01 -0.11 0.01 0.00 0.05 0.00 11 1 -0.01 0.55 0.00 0.01 -0.49 0.00 -0.01 0.62 0.00 12 1 0.30 -0.17 0.09 -0.30 0.17 -0.09 -0.33 0.19 -0.09 13 1 0.00 0.30 0.00 0.00 -0.30 0.00 -0.01 -0.67 0.00 14 1 -0.29 0.16 -0.08 -0.31 0.18 -0.09 -0.02 0.01 -0.01 15 1 0.00 -0.28 0.00 0.00 -0.32 0.00 0.00 -0.06 0.00 16 1 0.01 -0.52 0.00 0.01 -0.51 0.00 0.00 0.08 0.00 40 41 42 A A A Frequencies -- 3315.9346 3385.4453 3385.4966 Red. masses -- 1.0840 1.1139 1.1139 Frc consts -- 7.0223 7.5220 7.5222 IR Inten -- 4.8672 0.3812 44.9070 Raman Activ -- 152.6312 152.2653 1.2934 Depolar (P) -- 0.1524 0.5936 0.5932 Depolar (U) -- 0.2644 0.7450 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.01 0.00 -0.04 0.06 -0.01 -0.04 0.05 -0.01 5 6 -0.04 -0.05 -0.01 0.04 -0.05 0.01 -0.04 0.06 -0.01 6 6 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.02 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 12 1 -0.04 0.03 -0.01 0.51 -0.27 0.15 0.42 -0.22 0.12 13 1 0.00 -0.08 0.00 -0.02 -0.46 -0.01 -0.01 -0.39 0.00 14 1 0.33 -0.19 0.09 -0.42 0.22 -0.12 0.51 -0.27 0.14 15 1 0.01 0.67 0.00 0.01 0.39 0.00 -0.02 -0.47 -0.01 16 1 0.01 -0.62 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 113.458271323.308961340.24407 X 0.99998 0.00413 0.00570 Y -0.00386 0.99890 -0.04683 Z -0.00589 0.04681 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76340 0.06545 0.06463 Rotational constants (GHZ): 15.90665 1.36381 1.34658 Zero-point vibrational energy 401688.9 (Joules/Mol) 96.00596 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.58 123.31 167.20 357.98 541.67 (Kelvin) 639.73 727.33 981.63 1071.55 1229.45 1403.43 1478.88 1511.32 1575.69 1600.09 1602.35 1669.30 1690.63 1693.81 1878.39 1981.84 2057.12 2076.86 2114.42 2116.71 2154.85 2321.89 2326.84 2369.78 2382.93 2669.78 2673.40 4602.34 4612.85 4645.75 4680.60 4752.21 4754.00 4770.82 4770.88 4870.89 4870.97 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160914 Thermal correction to Gibbs Free Energy= 0.121620 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.769 Vibration 1 0.598 1.968 4.117 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114440D-55 -55.941421 -128.809881 Total V=0 0.269995D+15 14.431356 33.229425 Vib (Bot) 0.243834D-68 -68.612905 -157.987052 Vib (Bot) 1 0.289229D+01 0.461242 1.062048 Vib (Bot) 2 0.240077D+01 0.380351 0.875791 Vib (Bot) 3 0.176006D+01 0.245526 0.565346 Vib (Bot) 4 0.784873D+00 -0.105200 -0.242233 Vib (Bot) 5 0.481428D+00 -0.317469 -0.730998 Vib (Bot) 6 0.387352D+00 -0.411894 -0.948421 Vib (Bot) 7 0.323521D+00 -0.490098 -1.128492 Vib (V=0) 0.575270D+02 1.759872 4.052254 Vib (V=0) 1 0.343519D+01 0.535951 1.234072 Vib (V=0) 2 0.295229D+01 0.470159 1.082581 Vib (V=0) 3 0.232970D+01 0.367300 0.845739 Vib (V=0) 4 0.143061D+01 0.155520 0.358098 Vib (V=0) 5 0.119410D+01 0.077040 0.177392 Vib (V=0) 6 0.113249D+01 0.054034 0.124417 Vib (V=0) 7 0.109554D+01 0.039628 0.091246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160578D+06 5.205687 11.986537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009231 -0.000004948 -0.000035600 2 6 0.000009723 0.000006844 0.000036832 3 6 -0.000017169 0.000028180 0.000012865 4 6 0.000018256 -0.000012216 -0.000023083 5 6 -0.000003614 -0.000016047 -0.000008126 6 6 -0.000004158 0.000022257 0.000015839 7 1 0.000009278 -0.000005868 0.000006012 8 1 0.000004771 -0.000001678 0.000008631 9 1 -0.000001083 -0.000007924 -0.000006402 10 1 -0.000007670 -0.000000906 -0.000010103 11 1 0.000006254 -0.000005937 -0.000007854 12 1 -0.000003722 -0.000000663 0.000005373 13 1 -0.000003965 -0.000002247 0.000010251 14 1 0.000000058 0.000005882 0.000004385 15 1 0.000000886 0.000007069 -0.000003456 16 1 0.000001387 -0.000011798 -0.000005564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036832 RMS 0.000012384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018097 RMS 0.000005835 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04581 0.05119 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08892 0.09237 Eigenvalues --- 0.12187 0.12766 0.12842 0.13669 0.14036 Eigenvalues --- 0.15070 0.15758 0.16513 0.18822 0.20196 Eigenvalues --- 0.20307 0.24613 0.28994 0.32235 0.33772 Eigenvalues --- 0.36413 0.36687 0.37398 0.37620 0.38873 Eigenvalues --- 0.38892 0.39515 0.39526 0.39953 0.39962 Eigenvalues --- 0.74219 0.742571000.000001000.000001000.00000 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 Angle between quadratic step and forces= 62.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023652 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93444 0.00002 0.00000 0.00013 0.00013 2.93457 R2 2.85140 0.00000 0.00000 -0.00001 -0.00001 2.85138 R3 2.05139 0.00001 0.00000 0.00001 0.00001 2.05140 R4 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R5 2.85141 0.00000 0.00000 -0.00003 -0.00003 2.85138 R6 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05140 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R9 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R15 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 A1 1.94341 0.00000 0.00000 -0.00004 -0.00004 1.94337 A2 1.89099 0.00000 0.00000 -0.00007 -0.00007 1.89091 A3 1.90954 -0.00001 0.00000 -0.00008 -0.00008 1.90946 A4 1.91936 0.00001 0.00000 0.00009 0.00009 1.91944 A5 1.91926 0.00001 0.00000 0.00008 0.00008 1.91934 A6 1.87997 0.00000 0.00000 0.00002 0.00002 1.87999 A7 1.94347 -0.00001 0.00000 -0.00010 -0.00010 1.94337 A8 1.89095 0.00000 0.00000 -0.00004 -0.00004 1.89091 A9 1.90954 -0.00001 0.00000 -0.00008 -0.00008 1.90946 A10 1.91934 0.00001 0.00000 0.00011 0.00011 1.91944 A11 1.91925 0.00001 0.00000 0.00010 0.00010 1.91934 A12 1.87997 0.00000 0.00000 0.00002 0.00002 1.87999 A13 2.17835 0.00000 0.00000 0.00000 0.00000 2.17834 A14 2.01592 0.00000 0.00000 0.00002 0.00002 2.01594 A15 2.08878 0.00000 0.00000 -0.00002 -0.00002 2.08876 A16 2.12696 0.00000 0.00000 0.00002 0.00002 2.12699 A17 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A18 2.03000 0.00000 0.00000 -0.00003 -0.00003 2.02997 A19 2.12697 0.00000 0.00000 0.00002 0.00002 2.12699 A20 2.12620 0.00000 0.00000 0.00002 0.00002 2.12622 A21 2.03001 0.00000 0.00000 -0.00003 -0.00003 2.02997 A22 2.17830 0.00001 0.00000 0.00004 0.00004 2.17834 A23 2.01598 -0.00001 0.00000 -0.00004 -0.00004 2.01594 A24 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 D1 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D2 -1.02865 0.00000 0.00000 0.00002 0.00002 -1.02863 D3 1.01642 0.00000 0.00000 -0.00003 -0.00003 1.01639 D4 1.02870 0.00000 0.00000 -0.00007 -0.00007 1.02863 D5 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D6 -1.09650 -0.00001 0.00000 -0.00007 -0.00007 -1.09657 D7 -1.01639 0.00000 0.00000 0.00000 0.00000 -1.01639 D8 1.09652 0.00000 0.00000 0.00005 0.00005 1.09657 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.00165 0.00000 0.00000 -0.00042 -0.00042 2.00123 D11 -1.12170 0.00000 0.00000 -0.00056 -0.00056 -1.12225 D12 -2.18529 0.00000 0.00000 -0.00048 -0.00048 -2.18577 D13 0.97455 -0.00001 0.00000 -0.00061 -0.00061 0.97393 D14 -0.11788 0.00001 0.00000 -0.00035 -0.00035 -0.11823 D15 3.04196 0.00000 0.00000 -0.00049 -0.00049 3.04148 D16 -2.00151 0.00001 0.00000 0.00028 0.00028 -2.00123 D17 1.12238 0.00000 0.00000 -0.00012 -0.00012 1.12225 D18 2.18545 0.00001 0.00000 0.00032 0.00032 2.18577 D19 -0.97385 0.00000 0.00000 -0.00008 -0.00008 -0.97393 D20 0.11805 0.00000 0.00000 0.00017 0.00017 0.11823 D21 -3.04125 -0.00001 0.00000 -0.00023 -0.00023 -3.04148 D22 3.12604 0.00000 0.00000 -0.00014 -0.00014 3.12590 D23 -0.01868 -0.00001 0.00000 -0.00041 -0.00041 -0.01909 D24 0.00285 0.00001 0.00000 0.00028 0.00028 0.00313 D25 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D26 -3.12600 0.00000 0.00000 0.00010 0.00010 -3.12590 D27 -0.00337 0.00001 0.00000 0.00024 0.00024 -0.00313 D28 0.01912 0.00000 0.00000 -0.00003 -0.00003 0.01909 D29 -3.14143 0.00000 0.00000 0.00011 0.00011 -3.14132 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.640164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3493 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3455 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.4086 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.971 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9655 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7143 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3528 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.3434 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.4088 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.9698 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.9647 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.7145 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8102 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.5036 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6785 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.866 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8231 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3106 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8664 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8225 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3108 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8075 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.5071 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.6772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0015 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -58.9375 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 58.2365 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.9401 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -179.999 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -62.8249 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -58.2349 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 62.8261 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -179.9999 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.686 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -64.2685 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -125.2081 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 55.8374 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -6.7538 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 174.2917 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -114.6778 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 64.3074 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 125.2173 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -55.7975 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 6.7639 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -174.2508 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.109 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -1.0703 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.1631 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.9839 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.1069 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.1929 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 1.0952 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:30:39 2009.