Entering Link 1 = C:\G03W\l1.exe PID= 1988. 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 10-Dec-2009 ****************************************** %chk=C:\g03W\Scratch\15HexadieneOpt3.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # opt rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- 1,5 Hexadiene Opt 3 ------------------- 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 2 B6 1 A5 6 D4 0 H 2 B7 1 A6 6 D5 0 H 1 B8 6 A7 5 D6 0 H 1 B9 6 A8 5 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 1 A11 6 D10 0 H 5 B13 1 A12 6 D11 0 H 6 B14 5 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 Variables: B1 1.54371 B2 1.50978 B3 1.31605 B4 2.53172 B5 1.31644 B6 1.08385 B7 1.08589 B8 1.08657 B9 1.08773 B10 1.07461 B11 1.07337 B12 1.07342 B13 1.07265 B14 1.07683 B15 1.07694 A1 110.86996 A2 124.7644 A3 122.0167 A4 28.58835 A5 109.61516 A6 109.01233 A7 108.80164 A8 108.45743 A9 121.81993 A10 121.8532 A11 149.78318 A12 94.22913 A13 118.8794 A14 115.53373 D1 -114.65 D2 -154.65966 D3 -80.69306 D4 -60.16928 D5 57.76124 D6 -9.71885 D7 -125.09468 D8 0.91551 D9 -179.23423 D10 -0.12959 D11 179.95385 D12 -179.87876 D13 66.24489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5437 estimate D2E/DX2 ! ! R2 R(1,6) 1.5131 estimate D2E/DX2 ! ! R3 R(1,9) 1.0866 estimate D2E/DX2 ! ! R4 R(1,10) 1.0877 estimate D2E/DX2 ! ! R5 R(2,3) 1.5098 estimate D2E/DX2 ! ! R6 R(2,7) 1.0838 estimate D2E/DX2 ! ! R7 R(2,8) 1.0859 estimate D2E/DX2 ! ! R8 R(3,4) 1.316 estimate D2E/DX2 ! ! R9 R(3,16) 1.0769 estimate D2E/DX2 ! ! R10 R(4,11) 1.0746 estimate D2E/DX2 ! ! R11 R(4,12) 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,13) 1.0734 estimate D2E/DX2 ! ! R14 R(5,14) 1.0726 estimate D2E/DX2 ! ! R15 R(6,15) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1478 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.6037 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.0565 estimate D2E/DX2 ! ! A4 A(6,1,9) 108.8016 estimate D2E/DX2 ! ! A5 A(6,1,10) 108.4574 estimate D2E/DX2 ! ! A6 A(9,1,10) 106.4262 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.87 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.6152 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.0123 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.8796 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4806 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.926 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.7644 estimate D2E/DX2 ! ! A14 A(2,3,16) 115.5337 estimate D2E/DX2 ! ! A15 A(4,3,16) 119.6959 estimate D2E/DX2 ! ! A16 A(3,4,11) 121.8199 estimate D2E/DX2 ! ! A17 A(3,4,12) 121.8532 estimate D2E/DX2 ! ! A18 A(11,4,12) 116.3267 estimate D2E/DX2 ! ! A19 A(6,5,13) 121.1949 estimate D2E/DX2 ! ! A20 A(6,5,14) 122.8175 estimate D2E/DX2 ! ! A21 A(13,5,14) 115.9876 estimate D2E/DX2 ! ! A22 A(1,6,5) 126.81 estimate D2E/DX2 ! ! A23 A(1,6,15) 114.3105 estimate D2E/DX2 ! ! A24 A(5,6,15) 118.8794 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 178.3497 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -60.1693 estimate D2E/DX2 ! ! D3 D(6,1,2,8) 57.7612 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -59.3951 estimate D2E/DX2 ! ! D5 D(9,1,2,7) 62.086 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -179.9835 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 56.196 estimate D2E/DX2 ! ! D8 D(10,1,2,7) 177.677 estimate D2E/DX2 ! ! D9 D(10,1,2,8) -64.3925 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 112.43 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -67.6865 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -9.7188 estimate D2E/DX2 ! ! D13 D(9,1,6,15) 170.1647 estimate D2E/DX2 ! ! D14 D(10,1,6,5) -125.0947 estimate D2E/DX2 ! ! D15 D(10,1,6,15) 54.7888 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -114.65 estimate D2E/DX2 ! ! D17 D(1,2,3,16) 66.2449 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 124.0245 estimate D2E/DX2 ! ! D19 D(7,2,3,16) -55.0806 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 5.6603 estimate D2E/DX2 ! ! D21 D(8,2,3,16) -173.4448 estimate D2E/DX2 ! ! D22 D(2,3,4,11) 0.9155 estimate D2E/DX2 ! ! D23 D(2,3,4,12) -179.2342 estimate D2E/DX2 ! ! D24 D(16,3,4,11) 179.9859 estimate D2E/DX2 ! ! D25 D(16,3,4,12) -0.1638 estimate D2E/DX2 ! ! D26 D(13,5,6,1) 179.9238 estimate D2E/DX2 ! ! D27 D(13,5,6,15) 0.045 estimate D2E/DX2 ! ! D28 D(14,5,6,1) -0.0548 estimate D2E/DX2 ! ! D29 D(14,5,6,15) -179.9335 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 1.543708 3 6 0 1.410728 0.000000 2.081565 4 6 0 1.951272 -0.982618 2.770230 5 6 0 -1.940084 0.918745 -1.342233 6 6 0 -1.369150 -0.039446 -0.643016 7 1 0 -0.533156 0.870679 1.907556 8 1 0 -0.522433 -0.883792 1.897461 9 1 0 0.524285 0.886343 -0.346639 10 1 0 0.571996 -0.854308 -0.355142 11 1 0 1.410545 -1.884893 2.990011 12 1 0 2.957011 -0.928031 3.141220 13 1 0 -2.920427 0.792911 -1.760945 14 1 0 -1.466346 1.862587 -1.530135 15 1 0 -1.902400 -0.963052 -0.494127 16 1 0 1.983933 0.889427 1.881169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543708 0.000000 3 C 2.514571 1.509782 0.000000 4 C 3.528055 2.505465 1.316049 0.000000 5 C 2.531721 3.596759 4.877953 5.972452 0.000000 6 C 1.513142 2.580289 3.892636 4.854382 1.316435 7 H 2.163587 1.083846 2.137064 3.217343 3.541594 8 H 2.157402 1.085894 2.133563 2.625016 3.969194 9 H 1.086571 2.152647 2.732684 3.904379 2.658077 10 H 1.087726 2.159318 2.714932 3.418599 3.229336 11 H 3.805605 2.763015 2.092390 1.074612 6.152678 12 H 4.412757 3.486718 2.091675 1.073371 6.891552 13 H 3.501219 4.480885 5.844013 6.886037 1.073418 14 H 2.821474 3.881741 4.979072 6.186149 1.072647 15 H 2.188780 2.949469 4.305633 5.050465 2.064428 16 H 2.875042 2.200216 1.076942 2.072691 5.078296 6 7 8 9 10 6 C 0.000000 7 H 2.834190 0.000000 8 H 2.807824 1.754533 0.000000 9 H 2.128385 2.489944 3.043844 0.000000 10 H 2.124834 3.052334 2.504569 1.741326 0.000000 11 H 4.932674 3.541590 2.435626 4.427013 3.599350 12 H 5.815987 4.115647 3.695325 4.623340 4.232999 13 H 2.085436 4.377558 4.684618 3.724921 4.109335 14 H 2.100990 3.697627 4.492437 2.513230 3.594018 15 H 1.076833 3.317451 2.762298 3.054638 2.480681 16 H 4.298544 2.517297 3.070251 2.663402 3.167849 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 H 6.964161 7.844562 0.000000 14 H 6.538489 7.012503 1.819844 0.000000 15 H 4.895367 6.068843 2.392616 3.041002 0.000000 16 H 3.042229 2.416147 6.109587 4.948582 4.917042 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 -0.532051 0.125135 -0.491245 2 6 0 0.564433 -0.113785 0.568790 3 6 0 1.883787 0.465372 0.117877 4 6 0 2.960489 -0.241530 -0.152286 5 6 0 -2.988017 0.220522 0.115999 6 6 0 -1.889306 -0.452512 -0.153929 7 1 0 0.266251 0.336387 1.508553 8 1 0 0.674013 -1.182067 0.729828 9 1 0 -0.635940 1.195402 -0.647361 10 1 0 -0.205685 -0.293917 -1.440470 11 1 0 2.967051 -1.313733 -0.080673 12 1 0 3.879548 0.220741 -0.458489 13 1 0 -3.907537 -0.284370 0.343579 14 1 0 -3.026105 1.292467 0.123364 15 1 0 -1.923172 -1.528773 -0.144651 16 1 0 1.915560 1.538656 0.035084 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0943821 1.3463128 1.3296752 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 212.5861614513 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) = -231.691448518 A.U. after 11 cycles Convg = 0.4284D-08 -V/T = 2.0018 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 -- -11.17322 -11.17294 -11.16853 -11.16796 -11.15852 Alpha occ. eigenvalues -- -11.15834 -1.09841 -1.05372 -0.97803 -0.86797 Alpha occ. eigenvalues -- -0.76052 -0.75352 -0.65900 -0.63725 -0.61355 Alpha occ. eigenvalues -- -0.56809 -0.56522 -0.53129 -0.49635 -0.47918 Alpha occ. eigenvalues -- -0.46129 -0.37321 -0.35428 Alpha virt. eigenvalues -- 0.18344 0.19530 0.28156 0.28818 0.30463 Alpha virt. eigenvalues -- 0.32347 0.33429 0.33982 0.37163 0.37478 Alpha virt. eigenvalues -- 0.37849 0.39356 0.44403 0.51503 0.52449 Alpha virt. eigenvalues -- 0.60351 0.60663 0.85677 0.89809 0.92615 Alpha virt. eigenvalues -- 0.94485 0.98590 1.00070 1.01540 1.02072 Alpha virt. eigenvalues -- 1.09291 1.10850 1.11889 1.12340 1.12906 Alpha virt. eigenvalues -- 1.19530 1.20780 1.27108 1.30176 1.33233 Alpha virt. eigenvalues -- 1.36287 1.36737 1.39348 1.39507 1.41659 Alpha virt. eigenvalues -- 1.43025 1.46112 1.62005 1.65510 1.71709 Alpha virt. eigenvalues -- 1.76422 1.81168 1.98306 2.15659 2.22743 Alpha virt. eigenvalues -- 2.53272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462555 0.232350 -0.086265 0.000965 -0.073156 0.273311 2 C 0.232350 5.455703 0.273790 -0.079419 0.000747 -0.068944 3 C -0.086265 0.273790 5.274165 0.544917 -0.000048 0.004096 4 C 0.000965 -0.079419 0.544917 5.193950 0.000000 -0.000050 5 C -0.073156 0.000747 -0.000048 0.000000 5.192762 0.548126 6 C 0.273311 -0.068944 0.004096 -0.000050 0.548126 5.251890 7 H -0.046708 0.384739 -0.045668 0.000889 0.000702 0.000726 8 H -0.045395 0.391290 -0.050636 0.001765 0.000144 -0.000128 9 H 0.389302 -0.046088 -0.000324 0.000196 0.001386 -0.051381 10 H 0.383966 -0.048337 0.000716 0.000910 0.000977 -0.047500 11 H 0.000066 -0.002007 -0.054694 0.399651 0.000000 -0.000001 12 H -0.000072 0.002624 -0.051199 0.396021 0.000000 0.000001 13 H 0.002531 -0.000057 0.000000 0.000000 0.396577 -0.052273 14 H -0.001581 0.000030 -0.000001 0.000000 0.398021 -0.052581 15 H -0.042819 0.000216 -0.000042 0.000002 -0.043863 0.398793 16 H -0.000102 -0.040383 0.397900 -0.040942 0.000002 -0.000035 7 8 9 10 11 12 1 C -0.046708 -0.045395 0.389302 0.383966 0.000066 -0.000072 2 C 0.384739 0.391290 -0.046088 -0.048337 -0.002007 0.002624 3 C -0.045668 -0.050636 -0.000324 0.000716 -0.054694 -0.051199 4 C 0.000889 0.001765 0.000196 0.000910 0.399651 0.396021 5 C 0.000702 0.000144 0.001386 0.000977 0.000000 0.000000 6 C 0.000726 -0.000128 -0.051381 -0.047500 -0.000001 0.000001 7 H 0.496795 -0.022057 -0.001295 0.003212 0.000060 -0.000060 8 H -0.022057 0.501472 0.003096 -0.001033 0.002283 0.000060 9 H -0.001295 0.003096 0.509354 -0.024215 0.000004 0.000000 10 H 0.003212 -0.001033 -0.024215 0.503308 0.000074 -0.000012 11 H 0.000060 0.002283 0.000004 0.000074 0.468963 -0.021588 12 H -0.000060 0.000060 0.000000 -0.000012 -0.021588 0.465649 13 H -0.000007 0.000000 0.000043 -0.000063 0.000000 0.000000 14 H 0.000046 0.000004 0.002179 0.000040 0.000000 0.000000 15 H 0.000120 0.001272 0.002479 -0.000911 0.000000 0.000000 16 H -0.000536 0.002251 0.001485 0.000245 0.002303 -0.002098 13 14 15 16 1 C 0.002531 -0.001581 -0.042819 -0.000102 2 C -0.000057 0.000030 0.000216 -0.040383 3 C 0.000000 -0.000001 -0.000042 0.397900 4 C 0.000000 0.000000 0.000002 -0.040942 5 C 0.396577 0.398021 -0.043863 0.000002 6 C -0.052273 -0.052581 0.398793 -0.000035 7 H -0.000007 0.000046 0.000120 -0.000536 8 H 0.000000 0.000004 0.001272 0.002251 9 H 0.000043 0.002179 0.002479 0.001485 10 H -0.000063 0.000040 -0.000911 0.000245 11 H 0.000000 0.000000 0.000000 0.002303 12 H 0.000000 0.000000 0.000000 -0.002098 13 H 0.467178 -0.022118 -0.002423 0.000000 14 H -0.022118 0.468218 0.002373 0.000000 15 H -0.002423 0.002373 0.467307 0.000000 16 H 0.000000 0.000000 0.000000 0.458800 Mulliken atomic charges: 1 1 C -0.448949 2 C -0.456255 3 C -0.206709 4 C -0.418856 5 C -0.422378 6 C -0.204052 7 H 0.229043 8 H 0.215610 9 H 0.213777 10 H 0.228623 11 H 0.204885 12 H 0.210674 13 H 0.210611 14 H 0.205369 15 H 0.217494 16 H 0.221111 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006549 2 C -0.011602 3 C 0.014402 4 C -0.003297 5 C -0.006397 6 C 0.013442 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): = 919.7828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0302 Y= 0.0085 Z= 0.0056 Tot= 0.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6659 YY= -36.2784 ZZ= -42.0763 XY= -0.1217 XZ= -1.4801 YZ= 0.0598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3410 YY= 2.7285 ZZ= -3.0694 XY= -0.1217 XZ= -1.4801 YZ= 0.0598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7300 YYY= 0.0444 ZZZ= 0.2916 XYY= 0.0258 XXY= -0.1817 XXZ= -0.6155 XZZ= 0.3357 YZZ= 0.0823 YYZ= 0.0080 XYZ= -0.4963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.8096 YYYY= -92.9950 ZZZZ= -87.7236 XXXY= 1.9048 XXXZ= -35.1467 YYYX= -1.9544 YYYZ= -0.6229 ZZZX= -0.5953 ZZZY= 1.4740 XXYY= -185.3497 XXZZ= -220.5007 YYZZ= -32.9478 XXYZ= -2.5191 YYXZ= -0.5523 ZZXY= -0.1754 N-N= 2.125861614513D+02 E-N=-9.633333998869D+02 KE= 2.312789605284D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005311222 0.008231583 -0.013794128 2 6 -0.003121093 -0.007475352 0.000605908 3 6 -0.000870909 0.002052760 0.002810648 4 6 0.000317791 -0.000396037 -0.001067334 5 6 0.001057235 -0.000488977 0.001144745 6 6 -0.002021370 -0.004400177 0.007222328 7 1 -0.000884614 0.000890223 -0.001002396 8 1 -0.000448738 0.001067702 0.001034960 9 1 0.000336326 0.000202328 0.000275015 10 1 -0.000508701 -0.000068313 0.002879905 11 1 -0.000224534 0.000264827 0.000613688 12 1 0.000183189 -0.000241354 -0.000500190 13 1 -0.000018284 0.000047238 -0.000246443 14 1 0.001917861 0.000803165 0.000424096 15 1 -0.001260034 -0.000212871 0.000135462 16 1 0.000234653 -0.000276745 -0.000536264 ------------------------------------------------------------------- Cartesian Forces: Max 0.013794128 RMS 0.003115942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011849136 RMS 0.002245753 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 --- 0.00230 0.00592 0.00637 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04255 0.05301 0.05429 0.09044 0.09737 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28193 0.31037 0.31372 Eigenvalues --- 0.35077 0.35212 0.35291 0.35534 0.36366 Eigenvalues --- 0.36380 0.36653 0.36801 0.36807 0.36898 Eigenvalues --- 0.62828 0.629261000.000001000.000001000.00000 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=-2.03559086D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03972549 RMS(Int)= 0.00075173 Iteration 2 RMS(Cart)= 0.00131722 RMS(Int)= 0.00023731 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00023731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91719 0.00196 0.00000 0.00690 0.00690 2.92408 R2 2.85942 -0.00328 0.00000 -0.01051 -0.01051 2.84891 R3 2.05332 0.00024 0.00000 0.00068 0.00068 2.05400 R4 2.05550 -0.00115 0.00000 -0.00327 -0.00327 2.05223 R5 2.85308 0.00013 0.00000 0.00043 0.00043 2.85350 R6 2.04817 0.00081 0.00000 0.00228 0.00228 2.05045 R7 2.05204 -0.00032 0.00000 -0.00089 -0.00089 2.05115 R8 2.48697 -0.00011 0.00000 -0.00017 -0.00017 2.48680 R9 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03511 R10 2.03072 0.00002 0.00000 0.00004 0.00004 2.03077 R11 2.02838 -0.00001 0.00000 -0.00004 -0.00004 2.02834 R12 2.48770 -0.00172 0.00000 -0.00273 -0.00273 2.48497 R13 2.02847 0.00011 0.00000 0.00029 0.00029 2.02876 R14 2.02701 0.00148 0.00000 0.00399 0.00399 2.03100 R15 2.03492 0.00083 0.00000 0.00226 0.00226 2.03718 A1 2.00971 -0.01185 0.00000 -0.05930 -0.05957 1.95014 A2 1.89549 0.00376 0.00000 0.02066 0.02110 1.91660 A3 1.90339 0.00080 0.00000 -0.01473 -0.01511 1.88829 A4 1.89895 0.00386 0.00000 0.02391 0.02403 1.92298 A5 1.89294 0.00500 0.00000 0.01720 0.01585 1.90879 A6 1.85749 -0.00086 0.00000 0.01797 0.01769 1.87518 A7 1.93505 0.00052 0.00000 0.00362 0.00347 1.93852 A8 1.91315 -0.00183 0.00000 -0.02135 -0.02133 1.89181 A9 1.90262 0.00126 0.00000 0.01711 0.01701 1.91964 A10 1.91776 0.00044 0.00000 -0.00310 -0.00316 1.91460 A11 1.91080 -0.00019 0.00000 0.00906 0.00887 1.91967 A12 1.88366 -0.00021 0.00000 -0.00537 -0.00525 1.87841 A13 2.17755 -0.00003 0.00000 0.00000 -0.00027 2.17728 A14 2.01644 0.00005 0.00000 0.00047 0.00021 2.01665 A15 2.08909 -0.00002 0.00000 0.00010 -0.00016 2.08892 A16 2.12616 0.00004 0.00000 0.00022 0.00022 2.12638 A17 2.12674 -0.00002 0.00000 -0.00010 -0.00010 2.12664 A18 2.03028 -0.00002 0.00000 -0.00011 -0.00011 2.03017 A19 2.11525 0.00121 0.00000 0.00747 0.00746 2.12271 A20 2.14357 -0.00214 0.00000 -0.01322 -0.01323 2.13034 A21 2.02437 0.00093 0.00000 0.00575 0.00574 2.03011 A22 2.21325 -0.00738 0.00000 -0.03324 -0.03325 2.18000 A23 1.99509 0.00453 0.00000 0.02178 0.02177 2.01687 A24 2.07484 0.00286 0.00000 0.01147 0.01146 2.08630 D1 3.11279 0.00021 0.00000 0.02189 0.02229 3.13508 D2 -1.05015 -0.00012 0.00000 0.00616 0.00659 -1.04356 D3 1.00812 -0.00069 0.00000 -0.00266 -0.00235 1.00577 D4 -1.03664 -0.00009 0.00000 0.02778 0.02780 -1.00884 D5 1.08360 -0.00042 0.00000 0.01205 0.01210 1.09570 D6 -3.14131 -0.00099 0.00000 0.00323 0.00315 -3.13815 D7 0.98081 0.00137 0.00000 0.05242 0.05207 1.03287 D8 3.10105 0.00105 0.00000 0.03670 0.03637 3.13742 D9 -1.12386 0.00047 0.00000 0.02787 0.02742 -1.09644 D10 1.96227 0.00110 0.00000 0.03632 0.03628 1.99856 D11 -1.18135 0.00125 0.00000 0.04443 0.04441 -1.13694 D12 -0.16963 0.00147 0.00000 0.03229 0.03258 -0.13705 D13 2.96993 0.00162 0.00000 0.04040 0.04070 3.01063 D14 -2.18331 -0.00224 0.00000 -0.01086 -0.01113 -2.19444 D15 0.95625 -0.00209 0.00000 -0.00275 -0.00300 0.95324 D16 -2.00102 -0.00080 0.00000 -0.00500 -0.00503 -2.00605 D17 1.15619 -0.00163 0.00000 -0.04837 -0.04839 1.10780 D18 2.16464 0.00087 0.00000 0.02148 0.02148 2.18612 D19 -0.96134 0.00004 0.00000 -0.02188 -0.02189 -0.98323 D20 0.09879 0.00097 0.00000 0.02443 0.02445 0.12324 D21 -3.02718 0.00014 0.00000 -0.01894 -0.01891 -3.04610 D22 0.01598 -0.00104 0.00000 -0.04039 -0.04038 -0.02440 D23 -3.12823 -0.00093 0.00000 -0.03733 -0.03732 3.11764 D24 3.14135 -0.00018 0.00000 0.00466 0.00466 -3.13718 D25 -0.00286 -0.00007 0.00000 0.00772 0.00772 0.00486 D26 3.14026 -0.00008 0.00000 -0.00041 -0.00042 3.13984 D27 0.00079 -0.00024 0.00000 -0.00886 -0.00885 -0.00806 D28 -0.00096 0.00019 0.00000 0.00734 0.00733 0.00637 D29 -3.14043 0.00003 0.00000 -0.00111 -0.00110 -3.14154 Item Value Threshold Converged? Maximum Force 0.011849 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.106160 0.001800 NO RMS Displacement 0.039708 0.001200 NO Predicted change in Energy=-1.044012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021761 -0.002058 -0.033031 2 6 0 -0.008901 -0.028220 1.513803 3 6 0 1.388357 0.008750 2.085138 4 6 0 1.942664 -0.965233 2.774956 5 6 0 -1.924072 0.923568 -1.308856 6 6 0 -1.366205 -0.047593 -0.619778 7 1 0 -0.568456 0.834640 1.859789 8 1 0 -0.527780 -0.916655 1.859625 9 1 0 0.544903 0.886758 -0.376167 10 1 0 0.586005 -0.864426 -0.375575 11 1 0 1.412273 -1.871734 3.002513 12 1 0 2.949188 -0.897918 3.141647 13 1 0 -2.917940 0.833922 -1.704767 14 1 0 -1.411041 1.845542 -1.513470 15 1 0 -1.918226 -0.955637 -0.438473 16 1 0 1.953242 0.900845 1.873329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547359 0.000000 3 C 2.520782 1.510007 0.000000 4 C 3.535868 2.505416 1.315959 0.000000 5 C 2.504152 3.541353 4.829935 5.932684 0.000000 6 C 1.507579 2.528797 3.861005 4.828550 1.314990 7 H 2.152019 1.085051 2.135882 3.222235 3.447595 8 H 2.172700 1.085423 2.139816 2.635012 3.921137 9 H 1.086929 2.171605 2.745967 3.913206 2.639527 10 H 1.085995 2.150093 2.731541 3.431695 3.220003 11 H 3.826714 2.763066 2.092455 1.074635 6.126403 12 H 4.410326 3.486623 2.091519 1.073352 6.846419 13 H 3.483591 4.423233 5.795557 6.850573 1.073571 14 H 2.767354 3.826404 4.915325 6.126859 1.074757 15 H 2.199374 2.883921 4.269912 5.023215 2.070994 16 H 2.860081 2.200552 1.076936 2.072508 5.016012 6 7 8 9 10 6 C 0.000000 7 H 2.750089 0.000000 8 H 2.757836 1.751767 0.000000 9 H 2.141190 2.498355 3.066221 0.000000 10 H 2.130251 3.035861 2.497871 1.751666 0.000000 11 H 4.916139 3.543101 2.445849 4.447143 3.620617 12 H 5.787399 4.125377 3.705838 4.619596 4.237524 13 H 2.088577 4.269208 4.634897 3.709347 4.114458 14 H 2.093958 3.620877 4.448331 2.457325 3.553438 15 H 1.078027 3.210760 2.686282 3.076574 2.506680 16 H 4.258385 2.522603 3.075543 2.654025 3.169084 11 12 13 14 15 11 H 0.000000 12 H 1.824769 0.000000 13 H 6.944768 7.804498 0.000000 14 H 6.494871 6.943219 1.825024 0.000000 15 H 4.875637 6.042541 2.409451 3.042937 0.000000 16 H 3.042186 2.415800 6.044474 4.866340 4.876394 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 -0.540860 0.169416 -0.518468 2 6 0 0.543310 -0.168037 0.532731 3 6 0 1.868733 0.454815 0.164724 4 6 0 2.953853 -0.220734 -0.148160 5 6 0 -2.955359 0.218249 0.143789 6 6 0 -1.869057 -0.452990 -0.170192 7 1 0 0.216151 0.210380 1.495593 8 1 0 0.651202 -1.244385 0.622050 9 1 0 -0.644101 1.247709 -0.608141 10 1 0 -0.208256 -0.206895 -1.481354 11 1 0 2.974325 -1.295152 -0.141299 12 1 0 3.867283 0.270915 -0.423861 13 1 0 -3.875926 -0.280180 0.381865 14 1 0 -2.974679 1.292524 0.169576 15 1 0 -1.895442 -1.530613 -0.183425 16 1 0 1.885720 1.531387 0.142448 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9359301 1.3657032 1.3481984 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 213.2090887061 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) = -231.692458753 A.U. after 11 cycles Convg = 0.5487D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001043916 -0.001424737 -0.002955992 2 6 0.000947605 0.001600627 0.002985932 3 6 -0.000195543 -0.000840255 -0.000430196 4 6 0.000264408 -0.000078841 0.000084994 5 6 -0.001205132 0.000796909 -0.001118862 6 6 -0.000198898 -0.001033319 0.000209088 7 1 -0.000610681 0.000290160 0.000113969 8 1 0.000329363 0.000169777 -0.000948249 9 1 -0.001225253 -0.000778138 0.001116732 10 1 0.000461417 0.000205883 0.000052454 11 1 -0.000003336 0.000009271 0.000033329 12 1 -0.000033640 0.000025584 0.000216252 13 1 -0.000122207 0.000562267 0.000297606 14 1 0.000201794 -0.000277122 0.000006318 15 1 0.000566813 0.000625606 0.000146629 16 1 -0.000220625 0.000146327 0.000189995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985932 RMS 0.000869411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002213439 RMS 0.000546685 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.68D-01 RLast= 1.68D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00231 0.00590 0.00638 0.01664 0.01764 Eigenvalues --- 0.03168 0.03194 0.03199 0.03236 0.04158 Eigenvalues --- 0.04533 0.05343 0.05444 0.08904 0.09143 Eigenvalues --- 0.12679 0.12813 0.15665 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.20094 0.21983 Eigenvalues --- 0.21997 0.22523 0.28367 0.31334 0.31419 Eigenvalues --- 0.35059 0.35281 0.35483 0.35550 0.36366 Eigenvalues --- 0.36530 0.36653 0.36802 0.36808 0.36963 Eigenvalues --- 0.62923 0.633181000.000001000.000001000.00000 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=-1.57141091D-04. Quartic linear search produced a step of -0.02047. Iteration 1 RMS(Cart)= 0.01458020 RMS(Int)= 0.00014363 Iteration 2 RMS(Cart)= 0.00016775 RMS(Int)= 0.00002195 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92408 0.00221 -0.00014 0.00835 0.00821 2.93229 R2 2.84891 0.00086 0.00022 0.00170 0.00192 2.85083 R3 2.05400 -0.00158 -0.00001 -0.00433 -0.00434 2.04965 R4 2.05223 0.00006 0.00007 -0.00014 -0.00008 2.05216 R5 2.85350 -0.00016 -0.00001 -0.00045 -0.00046 2.85304 R6 2.05045 0.00058 -0.00005 0.00182 0.00178 2.05222 R7 2.05115 -0.00060 0.00002 -0.00175 -0.00173 2.04942 R8 2.48680 0.00030 0.00000 0.00046 0.00046 2.48726 R9 2.03511 -0.00003 0.00000 -0.00009 -0.00009 2.03503 R10 2.03077 0.00000 0.00000 0.00001 0.00001 2.03077 R11 2.02834 0.00004 0.00000 0.00011 0.00011 2.02845 R12 2.48497 0.00170 0.00006 0.00240 0.00246 2.48743 R13 2.02876 -0.00004 -0.00001 -0.00009 -0.00009 2.02866 R14 2.03100 -0.00014 -0.00008 0.00000 -0.00008 2.03092 R15 2.03718 -0.00079 -0.00005 -0.00192 -0.00197 2.03521 A1 1.95014 -0.00049 0.00122 -0.00868 -0.00750 1.94264 A2 1.91660 -0.00040 -0.00043 -0.00679 -0.00729 1.90930 A3 1.88829 0.00021 0.00031 0.00356 0.00390 1.89219 A4 1.92298 0.00000 -0.00049 -0.00333 -0.00392 1.91906 A5 1.90879 0.00061 -0.00032 0.01136 0.01107 1.91986 A6 1.87518 0.00010 -0.00036 0.00466 0.00431 1.87949 A7 1.93852 0.00111 -0.00007 0.00548 0.00540 1.94391 A8 1.89181 -0.00015 0.00044 0.00011 0.00051 1.89232 A9 1.91964 -0.00107 -0.00035 -0.00926 -0.00961 1.91003 A10 1.91460 -0.00007 0.00006 0.00491 0.00496 1.91956 A11 1.91967 -0.00010 -0.00018 -0.00125 -0.00141 1.91826 A12 1.87841 0.00026 0.00011 -0.00011 -0.00001 1.87840 A13 2.17728 0.00034 0.00001 0.00156 0.00156 2.17884 A14 2.01665 -0.00030 0.00000 -0.00147 -0.00148 2.01517 A15 2.08892 -0.00004 0.00000 0.00014 0.00013 2.08906 A16 2.12638 -0.00003 0.00000 -0.00017 -0.00018 2.12620 A17 2.12664 0.00008 0.00000 0.00050 0.00050 2.12714 A18 2.03017 -0.00005 0.00000 -0.00033 -0.00034 2.02983 A19 2.12271 0.00071 -0.00015 0.00504 0.00488 2.12759 A20 2.13034 -0.00061 0.00027 -0.00500 -0.00474 2.12561 A21 2.03011 -0.00009 -0.00012 0.00001 -0.00012 2.02999 A22 2.18000 0.00001 0.00068 -0.00312 -0.00248 2.17752 A23 2.01687 -0.00030 -0.00045 0.00024 -0.00025 2.01662 A24 2.08630 0.00028 -0.00023 0.00280 0.00252 2.08882 D1 3.13508 0.00021 -0.00046 0.01000 0.00951 -3.13859 D2 -1.04356 0.00070 -0.00013 0.01950 0.01933 -1.02423 D3 1.00577 0.00033 0.00005 0.01422 0.01424 1.02002 D4 -1.00884 -0.00041 -0.00057 -0.00494 -0.00549 -1.01433 D5 1.09570 0.00009 -0.00025 0.00456 0.00433 1.10004 D6 -3.13815 -0.00029 -0.00006 -0.00072 -0.00076 -3.13891 D7 1.03287 -0.00039 -0.00107 -0.00108 -0.00214 1.03073 D8 3.13742 0.00011 -0.00074 0.00842 0.00768 -3.13809 D9 -1.09644 -0.00027 -0.00056 0.00314 0.00259 -1.09384 D10 1.99856 -0.00048 -0.00074 -0.00337 -0.00409 1.99447 D11 -1.13694 -0.00020 -0.00091 0.01362 0.01272 -1.12423 D12 -0.13705 0.00037 -0.00067 0.01362 0.01294 -0.12411 D13 3.01063 0.00065 -0.00083 0.03061 0.02975 3.04038 D14 -2.19444 -0.00012 0.00023 0.00308 0.00332 -2.19112 D15 0.95324 0.00016 0.00006 0.02007 0.02012 0.97336 D16 -2.00605 0.00028 0.00010 0.00268 0.00279 -2.00325 D17 1.10780 0.00053 0.00099 0.01242 0.01342 1.12122 D18 2.18612 -0.00019 -0.00044 -0.00412 -0.00456 2.18155 D19 -0.98323 0.00006 0.00045 0.00563 0.00606 -0.97716 D20 0.12324 -0.00040 -0.00050 -0.00621 -0.00671 0.11654 D21 -3.04610 -0.00016 0.00039 0.00354 0.00392 -3.04217 D22 -0.02440 0.00010 0.00083 0.00243 0.00326 -0.02114 D23 3.11764 0.00030 0.00076 0.00900 0.00977 3.12740 D24 -3.13718 -0.00016 -0.00010 -0.00766 -0.00776 3.13825 D25 0.00486 0.00005 -0.00016 -0.00110 -0.00126 0.00360 D26 3.13984 0.00059 0.00001 0.02193 0.02194 -3.12140 D27 -0.00806 0.00030 0.00018 0.00431 0.00448 -0.00358 D28 0.00637 0.00030 -0.00015 0.01374 0.01360 0.01997 D29 -3.14154 0.00001 0.00002 -0.00388 -0.00386 3.13779 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.044141 0.001800 NO RMS Displacement 0.014592 0.001200 NO Predicted change in Energy=-7.898596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025607 -0.012039 -0.044934 2 6 0 -0.005638 -0.033203 1.506311 3 6 0 1.387978 0.009315 2.085461 4 6 0 1.943806 -0.961266 2.779305 5 6 0 -1.923672 0.926618 -1.306751 6 6 0 -1.367806 -0.050362 -0.621811 7 1 0 -0.576601 0.824346 1.849801 8 1 0 -0.519107 -0.926484 1.844774 9 1 0 0.541633 0.880197 -0.382655 10 1 0 0.593549 -0.871572 -0.388362 11 1 0 1.417728 -1.871341 3.002580 12 1 0 2.945028 -0.885318 3.158778 13 1 0 -2.927300 0.857280 -1.681413 14 1 0 -1.396978 1.838468 -1.521536 15 1 0 -1.928186 -0.948338 -0.423035 16 1 0 1.945731 0.908251 1.884170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551704 0.000000 3 C 2.528852 1.509764 0.000000 4 C 3.543563 2.506421 1.316203 0.000000 5 C 2.504586 3.537432 4.828620 5.934420 0.000000 6 C 1.508595 2.526797 3.863578 4.833644 1.316290 7 H 2.156900 1.085991 2.139950 3.225654 3.433494 8 H 2.168852 1.084508 2.137901 2.634483 3.916491 9 H 1.084630 2.168409 2.750696 3.918553 2.633219 10 H 1.085954 2.156773 2.743516 3.444612 3.226968 11 H 3.831755 2.764696 2.092572 1.074638 6.128937 12 H 4.421470 3.487575 2.092076 1.073412 6.850423 13 H 3.486179 4.414822 5.790511 6.850751 1.073521 14 H 2.761970 3.821889 4.910418 6.123445 1.074714 15 H 2.199301 2.873332 4.266919 5.024686 2.072784 16 H 2.873195 2.199308 1.076890 2.072766 5.015436 6 7 8 9 10 6 C 0.000000 7 H 2.738611 0.000000 8 H 2.751713 1.751781 0.000000 9 H 2.137544 2.497484 3.057892 0.000000 10 H 2.139112 3.042164 2.495579 1.752547 0.000000 11 H 4.920506 3.545840 2.446344 4.449530 3.630055 12 H 5.795735 4.127741 3.705203 4.629805 4.255801 13 H 2.092508 4.242210 4.627657 3.704159 4.130047 14 H 2.092375 3.614882 4.443834 2.444084 3.548323 15 H 1.076986 3.183548 2.670008 3.073301 2.523142 16 H 4.263615 2.523962 3.072984 2.666603 3.187564 11 12 13 14 15 11 H 0.000000 12 H 1.824632 0.000000 13 H 6.947262 7.806942 0.000000 14 H 6.492525 6.940991 1.824877 0.000000 15 H 4.876671 6.048270 2.417023 3.042232 0.000000 16 H 3.042327 2.416631 6.038412 4.861876 4.876203 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 0.544134 0.166534 0.531068 2 6 0 -0.541804 -0.169901 -0.525026 3 6 0 -1.869100 0.454638 -0.167781 4 6 0 -2.957091 -0.217735 0.142992 5 6 0 2.953839 0.221185 -0.149583 6 6 0 1.870658 -0.454817 0.170352 7 1 0 -0.206834 0.197181 -1.490646 8 1 0 -0.649003 -1.246341 -0.602126 9 1 0 0.648864 1.243237 0.609587 10 1 0 0.210665 -0.203751 1.495943 11 1 0 -2.978011 -1.292168 0.145020 12 1 0 -3.874097 0.276312 0.402280 13 1 0 3.870565 -0.269451 -0.416675 14 1 0 2.968732 1.295764 -0.157878 15 1 0 1.892744 -1.531558 0.164108 16 1 0 -1.887432 1.531356 -0.161754 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8913589 1.3645409 1.3473709 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 213.1124413397 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) = -231.692531233 A.U. after 12 cycles Convg = 0.3912D-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 0.000236081 -0.000180714 -0.000513674 2 6 0.000296508 -0.000014220 0.000945979 3 6 -0.000336313 0.000095061 -0.000157178 4 6 -0.000191648 0.000159885 0.000173456 5 6 -0.000059604 0.000000891 0.000213114 6 6 -0.000413504 0.000263116 0.000009134 7 1 0.000286734 -0.000097108 -0.000224662 8 1 -0.000100730 -0.000226032 -0.000015319 9 1 0.000039884 0.000090834 -0.000062793 10 1 -0.000141252 0.000187289 0.000188222 11 1 0.000040681 -0.000072587 -0.000129370 12 1 -0.000000220 -0.000002974 -0.000082438 13 1 0.000149426 -0.000077046 -0.000041222 14 1 -0.000005470 -0.000067124 -0.000128312 15 1 0.000103377 -0.000038885 -0.000131742 16 1 0.000096052 -0.000020387 -0.000043195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945979 RMS 0.000218616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467733 RMS 0.000128195 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 1 2 3 Trust test= 9.18D-01 RLast= 6.49D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.00584 0.00637 0.01716 0.01809 Eigenvalues --- 0.03111 0.03197 0.03216 0.03322 0.04166 Eigenvalues --- 0.04798 0.05333 0.05520 0.08609 0.09126 Eigenvalues --- 0.12594 0.12834 0.15786 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16071 0.19959 0.21984 Eigenvalues --- 0.22065 0.22537 0.27498 0.31247 0.31467 Eigenvalues --- 0.34974 0.35270 0.35451 0.36111 0.36367 Eigenvalues --- 0.36566 0.36655 0.36806 0.36851 0.36963 Eigenvalues --- 0.62914 0.635951000.000001000.000001000.00000 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=-7.58538491D-06. Quartic linear search produced a step of -0.07544. Iteration 1 RMS(Cart)= 0.00412071 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93229 0.00047 -0.00062 0.00251 0.00189 2.93418 R2 2.85083 0.00024 -0.00014 0.00095 0.00080 2.85163 R3 2.04965 0.00011 0.00033 -0.00023 0.00010 2.04975 R4 2.05216 -0.00028 0.00001 -0.00074 -0.00074 2.05142 R5 2.85304 -0.00045 0.00003 -0.00137 -0.00134 2.85171 R6 2.05222 -0.00030 -0.00013 -0.00056 -0.00070 2.05153 R7 2.04942 0.00023 0.00013 0.00039 0.00052 2.04994 R8 2.48726 -0.00015 -0.00003 -0.00016 -0.00019 2.48707 R9 2.03503 0.00004 0.00001 0.00009 0.00010 2.03513 R10 2.03077 0.00001 0.00000 0.00004 0.00004 2.03081 R11 2.02845 -0.00003 -0.00001 -0.00006 -0.00007 2.02839 R12 2.48743 -0.00016 -0.00019 0.00006 -0.00013 2.48730 R13 2.02866 -0.00012 0.00001 -0.00031 -0.00031 2.02836 R14 2.03092 -0.00003 0.00001 -0.00010 -0.00009 2.03082 R15 2.03521 -0.00005 0.00015 -0.00036 -0.00021 2.03500 A1 1.94264 0.00015 0.00057 -0.00018 0.00039 1.94303 A2 1.90930 0.00002 0.00055 -0.00036 0.00020 1.90950 A3 1.89219 -0.00015 -0.00029 -0.00085 -0.00115 1.89104 A4 1.91906 -0.00006 0.00030 -0.00028 0.00002 1.91908 A5 1.91986 -0.00001 -0.00084 0.00106 0.00022 1.92009 A6 1.87949 0.00004 -0.00033 0.00062 0.00030 1.87979 A7 1.94391 0.00000 -0.00041 0.00037 -0.00004 1.94388 A8 1.89232 -0.00009 -0.00004 -0.00118 -0.00122 1.89111 A9 1.91003 -0.00004 0.00072 -0.00115 -0.00042 1.90961 A10 1.91956 -0.00002 -0.00037 -0.00012 -0.00049 1.91907 A11 1.91826 0.00005 0.00011 0.00070 0.00081 1.91906 A12 1.87840 0.00009 0.00000 0.00138 0.00138 1.87978 A13 2.17884 -0.00015 -0.00012 -0.00044 -0.00056 2.17828 A14 2.01517 0.00014 0.00011 0.00048 0.00059 2.01576 A15 2.08906 0.00001 -0.00001 -0.00004 -0.00005 2.08901 A16 2.12620 0.00001 0.00001 0.00006 0.00007 2.12626 A17 2.12714 -0.00004 -0.00004 -0.00014 -0.00018 2.12695 A18 2.02983 0.00003 0.00003 0.00011 0.00013 2.02997 A19 2.12759 -0.00009 -0.00037 0.00009 -0.00029 2.12731 A20 2.12561 0.00009 0.00036 -0.00005 0.00030 2.12591 A21 2.02999 0.00000 0.00001 -0.00003 -0.00003 2.02996 A22 2.17752 0.00014 0.00019 0.00037 0.00056 2.17808 A23 2.01662 -0.00010 0.00002 -0.00049 -0.00047 2.01614 A24 2.08882 -0.00004 -0.00019 0.00021 0.00001 2.08884 D1 -3.13859 0.00002 -0.00072 -0.00262 -0.00334 3.14126 D2 -1.02423 -0.00007 -0.00146 -0.00331 -0.00477 -1.02900 D3 1.02002 -0.00003 -0.00107 -0.00297 -0.00404 1.01598 D4 -1.01433 0.00006 0.00041 -0.00333 -0.00292 -1.01726 D5 1.10004 -0.00003 -0.00033 -0.00403 -0.00436 1.09568 D6 -3.13891 0.00001 0.00006 -0.00368 -0.00363 3.14065 D7 1.03073 0.00003 0.00016 -0.00327 -0.00311 1.02762 D8 -3.13809 -0.00006 -0.00058 -0.00396 -0.00454 3.14056 D9 -1.09384 -0.00002 -0.00020 -0.00362 -0.00381 -1.09766 D10 1.99447 0.00012 0.00031 0.00452 0.00483 1.99930 D11 -1.12423 0.00001 -0.00096 0.00011 -0.00085 -1.12508 D12 -0.12411 0.00004 -0.00098 0.00528 0.00430 -0.11980 D13 3.04038 -0.00008 -0.00224 0.00087 -0.00137 3.03901 D14 -2.19112 0.00003 -0.00025 0.00404 0.00379 -2.18733 D15 0.97336 -0.00009 -0.00152 -0.00037 -0.00189 0.97148 D16 -2.00325 -0.00002 -0.00021 0.00074 0.00053 -2.00272 D17 1.12122 -0.00005 -0.00101 0.00039 -0.00062 1.12059 D18 2.18155 0.00011 0.00034 0.00206 0.00241 2.18396 D19 -0.97716 0.00008 -0.00046 0.00171 0.00125 -0.97591 D20 0.11654 -0.00003 0.00051 0.00002 0.00052 0.11706 D21 -3.04217 -0.00006 -0.00030 -0.00034 -0.00063 -3.04281 D22 -0.02114 0.00012 -0.00025 0.00336 0.00311 -0.01803 D23 3.12740 -0.00008 -0.00074 -0.00140 -0.00214 3.12527 D24 3.13825 0.00015 0.00059 0.00372 0.00431 -3.14063 D25 0.00360 -0.00004 0.00009 -0.00104 -0.00094 0.00266 D26 -3.12140 -0.00016 -0.00166 -0.00359 -0.00525 -3.12665 D27 -0.00358 -0.00004 -0.00034 0.00098 0.00064 -0.00294 D28 0.01997 0.00005 -0.00103 0.00163 0.00060 0.02057 D29 3.13779 0.00018 0.00029 0.00620 0.00649 -3.13891 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.011268 0.001800 NO RMS Displacement 0.004119 0.001200 NO Predicted change in Energy=-4.277744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025246 -0.008591 -0.043171 2 6 0 -0.004922 -0.030982 1.509077 3 6 0 1.388543 0.009052 2.086925 4 6 0 1.943064 -0.963437 2.778946 5 6 0 -1.925261 0.924829 -1.308335 6 6 0 -1.368652 -0.049131 -0.619836 7 1 0 -0.573177 0.827988 1.852343 8 1 0 -0.520248 -0.923795 1.846834 9 1 0 0.539705 0.884650 -0.380795 10 1 0 0.594376 -0.866952 -0.386327 11 1 0 1.416595 -1.874145 2.998783 12 1 0 2.945287 -0.890369 3.156233 13 1 0 -2.927210 0.851318 -1.686217 14 1 0 -1.399221 1.835959 -1.527488 15 1 0 -1.926520 -0.948753 -0.422033 16 1 0 1.948168 0.906911 1.885742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552702 0.000000 3 C 2.529070 1.509058 0.000000 4 C 3.543176 2.505332 1.316101 0.000000 5 C 2.505273 3.541057 4.831949 5.935937 0.000000 6 C 1.509019 2.528312 3.864203 4.832715 1.316223 7 H 2.156606 1.085623 2.138698 3.224789 3.439098 8 H 2.169627 1.084783 2.138067 2.634067 3.917469 9 H 1.084682 2.169473 2.752606 3.920306 2.634008 10 H 1.085564 2.156516 2.741361 3.441980 3.226321 11 H 3.830095 2.763545 2.092536 1.074657 6.128093 12 H 4.420447 3.486460 2.091849 1.073376 6.851974 13 H 3.486552 4.419064 5.794112 6.852050 1.073360 14 H 2.763090 3.827566 4.916624 6.128038 1.074664 15 H 2.199280 2.874722 4.266368 5.021968 2.072641 16 H 2.873409 2.199109 1.076943 2.072689 5.020548 6 7 8 9 10 6 C 0.000000 7 H 2.741129 0.000000 8 H 2.751234 1.752591 0.000000 9 H 2.137969 2.495720 3.058807 0.000000 10 H 2.139354 3.040994 2.496523 1.752464 0.000000 11 H 4.917589 3.546131 2.445713 4.449880 3.626217 12 H 5.794519 4.127041 3.704804 4.631208 4.251713 13 H 2.092147 4.250108 4.628924 3.704691 4.128406 14 H 2.092446 3.622376 4.446896 2.445266 3.547168 15 H 1.076876 3.187653 2.669453 3.073325 2.522475 16 H 4.265353 2.522801 3.073447 2.668605 3.184595 11 12 13 14 15 11 H 0.000000 12 H 1.824694 0.000000 13 H 6.945935 7.808266 0.000000 14 H 6.494676 6.945851 1.824682 0.000000 15 H 4.871832 6.044989 2.416567 3.042153 0.000000 16 H 3.042319 2.416321 6.044113 4.870142 4.876733 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 -0.544160 -0.169678 0.528470 2 6 0 0.543495 0.168964 -0.526619 3 6 0 1.870308 -0.454296 -0.168334 4 6 0 2.956632 0.219439 0.144877 5 6 0 -2.955855 -0.218770 -0.148069 6 6 0 -1.870303 0.454458 0.169394 7 1 0 0.209789 -0.199241 -1.491835 8 1 0 0.648921 1.245916 -0.602870 9 1 0 -0.650168 -1.246526 0.603943 10 1 0 -0.209938 0.197596 1.493797 11 1 0 2.975070 1.293922 0.150946 12 1 0 3.873392 -0.273574 0.406837 13 1 0 -3.872753 0.274362 -0.409259 14 1 0 -2.974190 -1.293255 -0.155043 15 1 0 -1.890955 1.531135 0.167624 16 1 0 1.890137 -1.531040 -0.162449 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9026290 1.3638711 1.3466435 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 213.0925131164 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) = -231.692534761 A.U. after 13 cycles Convg = 0.3798D-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 -0.000046918 0.000019436 -0.000020620 2 6 0.000033157 0.000011863 0.000226793 3 6 -0.000105806 0.000039096 -0.000129938 4 6 0.000089466 -0.000084847 -0.000086092 5 6 0.000150397 -0.000107932 -0.000086202 6 6 0.000055203 0.000027071 -0.000145064 7 1 0.000004629 -0.000027568 -0.000048170 8 1 -0.000001276 0.000005331 -0.000022514 9 1 0.000034030 0.000056074 -0.000002269 10 1 -0.000071054 -0.000020123 -0.000018871 11 1 -0.000020801 0.000029189 0.000047218 12 1 -0.000013623 0.000015319 0.000042739 13 1 -0.000022398 -0.000007514 0.000045956 14 1 -0.000051894 0.000046110 0.000074784 15 1 -0.000041563 0.000000976 0.000082357 16 1 0.000008451 -0.000002479 0.000039894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226793 RMS 0.000067269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104877 RMS 0.000038407 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 1 2 3 4 Trust test= 8.25D-01 RLast= 1.81D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.00574 0.00636 0.01725 0.01871 Eigenvalues --- 0.03184 0.03196 0.03216 0.04084 0.04348 Eigenvalues --- 0.04849 0.05272 0.05468 0.08413 0.09115 Eigenvalues --- 0.12762 0.12902 0.15788 0.15899 0.15999 Eigenvalues --- 0.16000 0.16015 0.16065 0.20279 0.21984 Eigenvalues --- 0.22108 0.22599 0.25131 0.30917 0.31553 Eigenvalues --- 0.34959 0.35378 0.35436 0.35751 0.36373 Eigenvalues --- 0.36567 0.36655 0.36802 0.36816 0.36959 Eigenvalues --- 0.63145 0.634691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.26474367D-07. Quartic linear search produced a step of -0.14908. Iteration 1 RMS(Cart)= 0.00041273 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93418 0.00007 -0.00028 0.00065 0.00037 2.93455 R2 2.85163 -0.00007 -0.00012 0.00000 -0.00012 2.85152 R3 2.04975 0.00006 -0.00001 0.00019 0.00018 2.04993 R4 2.05142 -0.00002 0.00011 -0.00022 -0.00011 2.05131 R5 2.85171 -0.00007 0.00020 -0.00053 -0.00033 2.85138 R6 2.05153 -0.00004 0.00010 -0.00028 -0.00017 2.05136 R7 2.04994 -0.00001 -0.00008 0.00011 0.00003 2.04998 R8 2.48707 0.00006 0.00003 0.00002 0.00005 2.48712 R9 2.03513 -0.00001 -0.00001 0.00001 0.00000 2.03513 R10 2.03081 0.00000 -0.00001 0.00000 -0.00001 2.03080 R11 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02839 R12 2.48730 -0.00010 0.00002 -0.00018 -0.00016 2.48714 R13 2.02836 0.00001 0.00005 -0.00006 -0.00002 2.02834 R14 2.03082 0.00000 0.00001 -0.00003 -0.00001 2.03081 R15 2.03500 0.00004 0.00003 0.00004 0.00007 2.03507 A1 1.94303 0.00007 -0.00006 0.00035 0.00030 1.94333 A2 1.90950 -0.00003 -0.00003 0.00012 0.00009 1.90959 A3 1.89104 0.00001 0.00017 -0.00034 -0.00017 1.89087 A4 1.91908 0.00000 0.00000 0.00024 0.00023 1.91931 A5 1.92009 -0.00007 -0.00003 -0.00064 -0.00068 1.91941 A6 1.87979 0.00002 -0.00004 0.00026 0.00022 1.88000 A7 1.94388 -0.00008 0.00001 -0.00037 -0.00037 1.94351 A8 1.89111 -0.00001 0.00018 -0.00047 -0.00029 1.89081 A9 1.90961 0.00001 0.00006 -0.00013 -0.00007 1.90954 A10 1.91907 0.00005 0.00007 0.00013 0.00020 1.91927 A11 1.91906 0.00004 -0.00012 0.00041 0.00029 1.91935 A12 1.87978 0.00000 -0.00021 0.00046 0.00026 1.88004 A13 2.17828 0.00001 0.00008 -0.00010 -0.00002 2.17826 A14 2.01576 0.00002 -0.00009 0.00028 0.00019 2.01595 A15 2.08901 -0.00003 0.00001 -0.00018 -0.00017 2.08883 A16 2.12626 -0.00001 -0.00001 -0.00002 -0.00003 2.12623 A17 2.12695 0.00001 0.00003 -0.00001 0.00002 2.12697 A18 2.02997 0.00000 -0.00002 0.00003 0.00001 2.02998 A19 2.12731 -0.00005 0.00004 -0.00035 -0.00031 2.12700 A20 2.12591 0.00005 -0.00004 0.00034 0.00030 2.12620 A21 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 A22 2.17808 0.00002 -0.00008 0.00023 0.00014 2.17822 A23 2.01614 -0.00002 0.00007 -0.00022 -0.00014 2.01600 A24 2.08884 0.00000 0.00000 -0.00001 -0.00002 2.08882 D1 3.14126 -0.00003 0.00050 -0.00062 -0.00012 3.14114 D2 -1.02900 -0.00002 0.00071 -0.00100 -0.00029 -1.02929 D3 1.01598 -0.00002 0.00060 -0.00079 -0.00019 1.01579 D4 -1.01726 0.00000 0.00044 0.00000 0.00043 -1.01683 D5 1.09568 0.00001 0.00065 -0.00039 0.00026 1.09594 D6 3.14065 0.00001 0.00054 -0.00018 0.00036 3.14101 D7 1.02762 0.00002 0.00046 0.00018 0.00065 1.02827 D8 3.14056 0.00002 0.00068 -0.00020 0.00047 3.14103 D9 -1.09766 0.00002 0.00057 0.00001 0.00057 -1.09708 D10 1.99930 -0.00001 -0.00072 0.00115 0.00043 1.99972 D11 -1.12508 0.00002 0.00013 0.00144 0.00157 -1.12351 D12 -0.11980 -0.00002 -0.00064 0.00060 -0.00004 -0.11985 D13 3.03901 0.00001 0.00020 0.00089 0.00110 3.04011 D14 -2.18733 -0.00001 -0.00057 0.00053 -0.00004 -2.18737 D15 0.97148 0.00003 0.00028 0.00082 0.00110 0.97258 D16 -2.00272 -0.00001 -0.00008 0.00009 0.00001 -2.00271 D17 1.12059 0.00001 0.00009 0.00043 0.00052 1.12112 D18 2.18396 0.00002 -0.00036 0.00084 0.00048 2.18444 D19 -0.97591 0.00003 -0.00019 0.00118 0.00100 -0.97491 D20 0.11706 -0.00003 -0.00008 -0.00005 -0.00013 0.11693 D21 -3.04281 -0.00001 0.00009 0.00029 0.00039 -3.04242 D22 -0.01803 -0.00004 -0.00046 -0.00021 -0.00067 -0.01870 D23 3.12527 0.00005 0.00032 0.00084 0.00115 3.12642 D24 -3.14063 -0.00006 -0.00064 -0.00057 -0.00121 3.14135 D25 0.00266 0.00003 0.00014 0.00048 0.00062 0.00328 D26 -3.12665 0.00006 0.00078 0.00051 0.00129 -3.12536 D27 -0.00294 0.00002 -0.00010 0.00020 0.00011 -0.00283 D28 0.02057 -0.00007 -0.00009 -0.00123 -0.00132 0.01925 D29 -3.13891 -0.00010 -0.00097 -0.00154 -0.00250 -3.14141 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-5.248721D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.509 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0847 -DE/DX = 0.0001 ! ! R4 R(1,10) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5091 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0001 ! ! R9 R(3,16) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0747 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = -0.0001 ! ! R13 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3276 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 109.4063 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.3487 -DE/DX = 0.0 ! ! A4 A(6,1,9) 109.9552 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.0129 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 107.7039 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3758 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 108.3524 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4125 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.9546 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.9543 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.7037 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8062 -DE/DX = 0.0 ! ! A14 A(2,3,16) 115.4944 -DE/DX = 0.0 ! ! A15 A(4,3,16) 119.6912 -DE/DX = 0.0 ! ! A16 A(3,4,11) 121.8259 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.8655 -DE/DX = 0.0 ! ! A18 A(11,4,12) 116.3085 -DE/DX = 0.0 ! ! A19 A(6,5,13) 121.8857 -DE/DX = -0.0001 ! ! A20 A(6,5,14) 121.8054 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3081 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7948 -DE/DX = 0.0 ! ! A23 A(1,6,15) 115.5165 -DE/DX = 0.0 ! ! A24 A(5,6,15) 119.6815 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9807 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -58.9572 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) 58.2111 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.2845 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) 62.7777 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) 179.946 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 58.8785 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) 179.9407 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -62.891 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.5513 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -64.4622 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -6.8641 -DE/DX = 0.0 ! ! D13 D(9,1,6,15) 174.1224 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) -125.325 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 55.6615 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -114.7475 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) 64.2054 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 125.1317 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) -55.9155 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 6.7072 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) -174.34 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -1.0328 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 179.0645 -DE/DX = 0.0 ! ! D24 D(16,3,4,11) 180.0553 -DE/DX = -0.0001 ! ! D25 D(16,3,4,12) 0.1526 -DE/DX = 0.0 ! ! D26 D(13,5,6,1) -179.1437 -DE/DX = 0.0001 ! ! D27 D(13,5,6,15) -0.1685 -DE/DX = 0.0 ! ! D28 D(14,5,6,1) 1.1787 -DE/DX = -0.0001 ! ! D29 D(14,5,6,15) -179.8461 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025246 -0.008591 -0.043171 2 6 0 -0.004922 -0.030982 1.509077 3 6 0 1.388543 0.009052 2.086925 4 6 0 1.943064 -0.963437 2.778946 5 6 0 -1.925261 0.924829 -1.308335 6 6 0 -1.368652 -0.049131 -0.619836 7 1 0 -0.573177 0.827988 1.852343 8 1 0 -0.520248 -0.923795 1.846834 9 1 0 0.539705 0.884650 -0.380795 10 1 0 0.594376 -0.866952 -0.386327 11 1 0 1.416595 -1.874145 2.998783 12 1 0 2.945287 -0.890369 3.156233 13 1 0 -2.927210 0.851318 -1.686217 14 1 0 -1.399221 1.835959 -1.527488 15 1 0 -1.926520 -0.948753 -0.422033 16 1 0 1.948168 0.906911 1.885742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552702 0.000000 3 C 2.529070 1.509058 0.000000 4 C 3.543176 2.505332 1.316101 0.000000 5 C 2.505273 3.541057 4.831949 5.935937 0.000000 6 C 1.509019 2.528312 3.864203 4.832715 1.316223 7 H 2.156606 1.085623 2.138698 3.224789 3.439098 8 H 2.169627 1.084783 2.138067 2.634067 3.917469 9 H 1.084682 2.169473 2.752606 3.920306 2.634008 10 H 1.085564 2.156516 2.741361 3.441980 3.226321 11 H 3.830095 2.763545 2.092536 1.074657 6.128093 12 H 4.420447 3.486460 2.091849 1.073376 6.851974 13 H 3.486552 4.419064 5.794112 6.852050 1.073360 14 H 2.763090 3.827566 4.916624 6.128038 1.074664 15 H 2.199280 2.874722 4.266368 5.021968 2.072641 16 H 2.873409 2.199109 1.076943 2.072689 5.020548 6 7 8 9 10 6 C 0.000000 7 H 2.741129 0.000000 8 H 2.751234 1.752591 0.000000 9 H 2.137969 2.495720 3.058807 0.000000 10 H 2.139354 3.040994 2.496523 1.752464 0.000000 11 H 4.917589 3.546131 2.445713 4.449880 3.626217 12 H 5.794519 4.127041 3.704804 4.631208 4.251713 13 H 2.092147 4.250108 4.628924 3.704691 4.128406 14 H 2.092446 3.622376 4.446896 2.445266 3.547168 15 H 1.076876 3.187653 2.669453 3.073325 2.522475 16 H 4.265353 2.522801 3.073447 2.668605 3.184595 11 12 13 14 15 11 H 0.000000 12 H 1.824694 0.000000 13 H 6.945935 7.808266 0.000000 14 H 6.494676 6.945851 1.824682 0.000000 15 H 4.871832 6.044989 2.416567 3.042153 0.000000 16 H 3.042319 2.416321 6.044113 4.870142 4.876733 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 -0.544160 -0.169678 0.528470 2 6 0 0.543495 0.168964 -0.526619 3 6 0 1.870308 -0.454296 -0.168334 4 6 0 2.956632 0.219439 0.144877 5 6 0 -2.955855 -0.218770 -0.148069 6 6 0 -1.870303 0.454458 0.169394 7 1 0 0.209789 -0.199241 -1.491835 8 1 0 0.648921 1.245916 -0.602870 9 1 0 -0.650168 -1.246526 0.603943 10 1 0 -0.209938 0.197596 1.493797 11 1 0 2.975070 1.293922 0.150946 12 1 0 3.873392 -0.273574 0.406837 13 1 0 -3.872753 0.274362 -0.409259 14 1 0 -2.974190 -1.293255 -0.155043 15 1 0 -1.890955 1.531135 0.167624 16 1 0 1.890137 -1.531040 -0.162449 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9026290 1.3638711 1.3466435 ********************************************************************** 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 -- -11.17278 -11.17256 -11.16817 -11.16797 -11.15789 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05401 -0.97644 -0.86627 Alpha occ. eigenvalues -- -0.76233 -0.75263 -0.65915 -0.63806 -0.61326 Alpha occ. eigenvalues -- -0.56624 -0.56537 -0.52799 -0.49670 -0.48254 Alpha occ. eigenvalues -- -0.46361 -0.37255 -0.35299 Alpha virt. eigenvalues -- 0.18370 0.19658 0.28204 0.28624 0.30479 Alpha virt. eigenvalues -- 0.32310 0.33428 0.34210 0.37390 0.37417 Alpha virt. eigenvalues -- 0.37824 0.39227 0.43790 0.51320 0.53013 Alpha virt. eigenvalues -- 0.60379 0.60433 0.85535 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94065 0.98691 0.99993 1.01565 1.01845 Alpha virt. eigenvalues -- 1.09456 1.10512 1.11891 1.12368 1.12462 Alpha virt. eigenvalues -- 1.19318 1.21506 1.27298 1.30304 1.33135 Alpha virt. eigenvalues -- 1.36145 1.36850 1.39494 1.39597 1.42238 Alpha virt. eigenvalues -- 1.43030 1.46179 1.62112 1.66270 1.72141 Alpha virt. eigenvalues -- 1.76259 1.81091 1.98569 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462807 0.234544 -0.082053 0.000764 -0.080123 0.273973 2 C 0.234544 5.462988 0.273831 -0.080067 0.000763 -0.082276 3 C -0.082053 0.273831 5.268758 0.544597 -0.000055 0.004458 4 C 0.000764 -0.080067 0.544597 5.195519 0.000000 -0.000055 5 C -0.080123 0.000763 -0.000055 0.000000 5.195588 0.544525 6 C 0.273973 -0.082276 0.004458 -0.000055 0.544525 5.268846 7 H -0.049123 0.382647 -0.045537 0.000946 0.000922 0.000961 8 H -0.043504 0.391644 -0.049648 0.001787 0.000183 -0.000112 9 H 0.391646 -0.043522 -0.000103 0.000181 0.001782 -0.049647 10 H 0.382658 -0.049124 0.000962 0.000914 0.000954 -0.045397 11 H 0.000056 -0.001953 -0.054799 0.399805 0.000000 -0.000001 12 H -0.000070 0.002629 -0.051149 0.396006 0.000000 0.000001 13 H 0.002625 -0.000070 0.000001 0.000000 0.395995 -0.051095 14 H -0.001953 0.000056 -0.000001 0.000000 0.399802 -0.054834 15 H -0.040117 -0.000137 -0.000032 0.000002 -0.040974 0.398224 16 H -0.000136 -0.040161 0.398227 -0.040969 0.000002 -0.000033 7 8 9 10 11 12 1 C -0.049123 -0.043504 0.391646 0.382658 0.000056 -0.000070 2 C 0.382647 0.391644 -0.043522 -0.049124 -0.001953 0.002629 3 C -0.045537 -0.049648 -0.000103 0.000962 -0.054799 -0.051149 4 C 0.000946 0.001787 0.000181 0.000914 0.399805 0.396006 5 C 0.000922 0.000183 0.001782 0.000954 0.000000 0.000000 6 C 0.000961 -0.000112 -0.049647 -0.045397 -0.000001 0.000001 7 H 0.501033 -0.022589 -0.001051 0.003367 0.000058 -0.000059 8 H -0.022589 0.499326 0.002815 -0.001043 0.002263 0.000055 9 H -0.001051 0.002815 0.499308 -0.022593 0.000003 0.000000 10 H 0.003367 -0.001043 -0.022593 0.500918 0.000061 -0.000010 11 H 0.000058 0.002263 0.000003 0.000061 0.469516 -0.021669 12 H -0.000059 0.000055 0.000000 -0.000010 -0.021669 0.466168 13 H -0.000010 0.000000 0.000055 -0.000058 0.000000 0.000000 14 H 0.000062 0.000004 0.002265 0.000058 0.000000 0.000000 15 H 0.000208 0.001398 0.002210 -0.000553 0.000000 0.000000 16 H -0.000550 0.002212 0.001405 0.000209 0.002309 -0.002116 13 14 15 16 1 C 0.002625 -0.001953 -0.040117 -0.000136 2 C -0.000070 0.000056 -0.000137 -0.040161 3 C 0.000001 -0.000001 -0.000032 0.398227 4 C 0.000000 0.000000 0.000002 -0.040969 5 C 0.395995 0.399802 -0.040974 0.000002 6 C -0.051095 -0.054834 0.398224 -0.000033 7 H -0.000010 0.000062 0.000208 -0.000550 8 H 0.000000 0.000004 0.001398 0.002212 9 H 0.000055 0.002265 0.002210 0.001405 10 H -0.000058 0.000058 -0.000553 0.000209 11 H 0.000000 0.000000 0.000000 0.002309 12 H 0.000000 0.000000 0.000000 -0.002116 13 H 0.466089 -0.021670 -0.002111 0.000000 14 H -0.021670 0.469577 0.002310 0.000000 15 H -0.002111 0.002310 0.459241 0.000000 16 H 0.000000 0.000000 0.000000 0.459336 Mulliken atomic charges: 1 1 C -0.451995 2 C -0.451793 3 C -0.207456 4 C -0.419430 5 C -0.419366 6 C -0.207538 7 H 0.228714 8 H 0.215208 9 H 0.215245 10 H 0.228676 11 H 0.204350 12 H 0.210214 13 H 0.210250 14 H 0.204325 15 H 0.220330 16 H 0.220264 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008074 2 C -0.007871 3 C 0.012808 4 C -0.004865 5 C -0.004791 6 C 0.012792 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): = 910.2655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -0.0001 Z= 0.0037 Tot= 0.0040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8968 YY= -36.1952 ZZ= -42.0926 XY= 0.0388 XZ= 1.6260 YZ= 0.2356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1647 YY= 2.8663 ZZ= -3.0311 XY= 0.0388 XZ= 1.6260 YZ= 0.2356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0178 YYY= 0.0024 ZZZ= 0.0134 XYY= -0.0020 XXY= 0.0126 XXZ= 0.0075 XZZ= -0.0051 YZZ= -0.0002 YYZ= 0.0082 XYZ= -0.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0666 YYYY= -93.2330 ZZZZ= -87.8320 XXXY= -3.8775 XXXZ= 36.2247 YYYX= 1.7118 YYYZ= 0.1181 ZZZX= 1.0223 ZZZY= 1.3276 XXYY= -183.2097 XXZZ= -217.8874 YYZZ= -33.4087 XXYZ= -1.2553 YYXZ= 0.6099 ZZXY= 0.2028 N-N= 2.130925131164D+02 E-N=-9.643597826166D+02 KE= 2.312825504517D+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,2,B6,1,A5,6,D4,0 H,2,B7,1,A6,6,D5,0 H,1,B8,6,A7,5,D6,0 H,1,B9,6,A8,5,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,5,B12,1,A11,6,D10,0 H,5,B13,1,A12,6,D11,0 H,6,B14,5,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 Variables: B1=1.55270229 B2=1.50905753 B3=1.31610078 B4=2.5052727 B5=1.3162226 B6=1.08562263 B7=1.08478341 B8=1.08468238 B9=1.08556395 B10=1.07465747 B11=1.07337567 B12=1.0733599 B13=1.07466448 B14=1.07687619 B15=1.07694291 A1=111.37583598 A2=124.80623176 A3=119.67625642 A4=29.64603067 A5=108.35236388 A6=109.41252209 A7=109.95522234 A8=110.01294852 A9=121.82591698 A10=121.86549631 A11=151.5260907 A12=92.1644927 A13=119.68145292 A14=115.4944265 D1=-114.74748546 D2=-153.16775607 D3=-77.21557735 D4=-58.95715285 D5=58.21113336 D6=-6.8641414 D7=-125.32500877 D8=-1.03278736 D9=179.06450686 D10=1.52525566 D11=-178.99759396 D12=178.97520947 D13=64.20535532 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Dec-2009|0||# opt rhf/3-21 g geom=connectivity||1,5 Hexadiene Opt 3||0,1|C,0.0252464604,-0.008590 7667,-0.0431708574|C,-0.004921819,-0.0309824171,1.5090768332|C,1.38854 2621,0.0090523033,2.0869251786|C,1.9430639201,-0.9634365345,2.77894601 88|C,-1.9252607939,0.9248290494,-1.3083349495|C,-1.3686518406,-0.04913 0961,-0.6198363629|H,-0.5731772365,0.8279883073,1.8523428546|H,-0.5202 480936,-0.9237946856,1.8468343511|H,0.5397047415,0.8846497663,-0.38079 47654|H,0.5943756555,-0.8669524805,-0.3863271239|H,1.4165947487,-1.874 1453853,2.9987829356|H,2.9452867797,-0.8903686184,3.1562333845|H,-2.92 72102473,0.8513175225,-1.6862169739|H,-1.3992205045,1.835958829,-1.527 4876199|H,-1.9265197561,-0.9487528224,-0.4220328496|H,1.9481680169,0.9 069113984,1.8857424402||Version=IA32W-G03RevE.01|State=1-A|HF=-231.692 5348|RMSD=3.798e-009|RMSF=6.727e-005|Thermal=0.|Dipole=0.0004501,-0.00 05587,-0.0014043|PG=C01 [X(C6H10)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 10 15:00:20 2009.