Entering Link 1 = C:\G03W\l1.exe PID= 1528. 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 13-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Cope Rearrangement\Optimising transition states\Chair TS HF2b.chk ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=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; 1/5=1,11=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; 1/5=1,11=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 -1.44041 -0.00024 -0.30483 H -1.8037 -0.0006 -1.31764 C -1.07061 1.2078 0.2534 H -1.35812 2.12893 -0.21883 H -0.89572 1.27516 1.30984 C -1.07008 -1.20809 0.25396 H -0.8946 -1.27479 1.3103 H -1.35765 -2.12947 -0.21762 C 1.44039 0.00017 0.30484 H 1.80374 -0.00007 1.31762 C 1.07022 1.20812 -0.25341 H 1.35746 2.12936 0.21878 H 0.89516 1.27543 -1.3098 C 1.07049 -1.20781 -0.25396 H 0.89511 -1.27463 -1.31032 H 1.35832 -2.12906 0.21769 The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3812 estimate D2E/DX2 ! ! R3 R(1,6) 1.3814 estimate D2E/DX2 ! ! R4 R(1,11) 2.7868 estimate D2E/DX2 ! ! R5 R(1,13) 2.8447 estimate D2E/DX2 ! ! R6 R(1,14) 2.7867 estimate D2E/DX2 ! ! R7 R(1,15) 2.8443 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7868 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5973 estimate D2E/DX2 ! ! R13 R(3,13) 2.5125 estimate D2E/DX2 ! ! R14 R(4,11) 2.5973 estimate D2E/DX2 ! ! R15 R(5,9) 2.8448 estimate D2E/DX2 ! ! R16 R(5,11) 2.5126 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,9) 2.7866 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5126 estimate D2E/DX2 ! ! R22 R(6,16) 2.5974 estimate D2E/DX2 ! ! R23 R(7,9) 2.8441 estimate D2E/DX2 ! ! R24 R(7,14) 2.5126 estimate D2E/DX2 ! ! R25 R(8,14) 2.5974 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3812 estimate D2E/DX2 ! ! R28 R(9,14) 1.3814 estimate D2E/DX2 ! ! R29 R(11,12) 1.0743 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1066 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0974 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9704 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0404 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7685 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9992 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.7665 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0399 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0035 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1068 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.0979 estimate D2E/DX2 ! ! A12 A(11,9,14) 121.9713 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.0421 estimate D2E/DX2 ! ! A14 A(9,11,13) 119.7708 estimate D2E/DX2 ! ! A15 A(12,11,13) 114.9983 estimate D2E/DX2 ! ! A16 A(9,14,15) 119.7693 estimate D2E/DX2 ! ! A17 A(9,14,16) 120.0375 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0031 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.3774 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6511 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.6929 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -28.0335 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -167.6868 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -14.4078 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 27.9963 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -178.7247 estimate D2E/DX2 ! ! D9 D(10,9,11,12) 14.3751 estimate D2E/DX2 ! ! D10 D(10,9,11,13) 167.6562 estimate D2E/DX2 ! ! D11 D(14,9,11,12) 178.6974 estimate D2E/DX2 ! ! D12 D(14,9,11,13) -28.0215 estimate D2E/DX2 ! ! D13 D(10,9,14,15) -167.6764 estimate D2E/DX2 ! ! D14 D(10,9,14,16) -14.3977 estimate D2E/DX2 ! ! D15 D(11,9,14,15) 27.9999 estimate D2E/DX2 ! ! D16 D(11,9,14,16) -178.7213 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440411 -0.000240 -0.304829 2 1 0 -1.803695 -0.000597 -1.317636 3 6 0 -1.070614 1.207802 0.253403 4 1 0 -1.358121 2.128927 -0.218826 5 1 0 -0.895721 1.275158 1.309844 6 6 0 -1.070083 -1.208094 0.253958 7 1 0 -0.894596 -1.274790 1.310303 8 1 0 -1.357652 -2.129474 -0.217617 9 6 0 1.440393 0.000174 0.304836 10 1 0 1.803739 -0.000066 1.317622 11 6 0 1.070224 1.208123 -0.253408 12 1 0 1.357462 2.129358 0.218782 13 1 0 0.895162 1.275430 -1.309805 14 6 0 1.070489 -1.207807 -0.253965 15 1 0 0.895115 -1.274628 -1.310325 16 1 0 1.358318 -2.129064 0.217686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.381209 2.113244 0.000000 4 H 2.132492 2.437375 1.074305 0.000000 5 H 2.128496 3.058696 1.072936 1.810957 0.000000 6 C 1.381411 2.113325 2.415895 3.382632 2.704040 7 H 2.128624 3.058773 2.703938 3.760103 2.549947 8 H 2.132625 2.437440 3.382552 4.258401 3.760057 9 C 2.944609 3.627193 2.786784 3.554925 2.844829 10 H 3.627238 4.467457 3.294452 4.109823 2.985521 11 C 2.786768 3.294389 2.200010 2.597294 2.512606 12 H 3.554919 4.109770 2.597310 2.750617 2.645166 13 H 2.844681 2.985320 2.512462 2.644991 3.173297 14 C 2.786651 3.293886 3.267554 4.127126 3.532221 15 H 2.844252 2.984423 3.531542 4.225237 4.071091 16 H 3.554968 4.109247 4.127428 5.069524 4.226372 6 7 8 9 10 6 C 0.000000 7 H 1.072898 0.000000 8 H 1.074253 1.810924 0.000000 9 C 2.786572 2.844058 3.554914 0.000000 10 H 3.293868 2.984289 4.109225 1.075991 0.000000 11 C 3.267481 3.531368 4.127398 1.381232 2.113268 12 H 4.127080 4.225092 5.069511 2.132536 2.437429 13 H 3.532057 4.070849 4.226276 2.128526 3.058721 14 C 2.200007 2.512564 2.597433 1.381414 2.113334 15 H 2.512649 3.173445 2.645700 2.128660 3.058792 16 H 2.597428 2.645603 2.750633 2.132601 2.437395 11 12 13 14 15 11 C 0.000000 12 H 1.074311 0.000000 13 H 1.072917 1.810937 0.000000 14 C 2.415929 3.382678 2.704071 0.000000 15 H 2.704031 3.760193 2.550058 1.072901 0.000000 16 H 3.382565 4.258422 3.760096 1.074251 1.810921 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 -1.440411 -0.000240 -0.304829 2 1 0 -1.803695 -0.000597 -1.317636 3 6 0 -1.070614 1.207802 0.253403 4 1 0 -1.358121 2.128927 -0.218826 5 1 0 -0.895721 1.275158 1.309844 6 6 0 -1.070083 -1.208094 0.253958 7 1 0 -0.894595 -1.274790 1.310303 8 1 0 -1.357652 -2.129474 -0.217617 9 6 0 1.440393 0.000174 0.304836 10 1 0 1.803739 -0.000066 1.317622 11 6 0 1.070224 1.208123 -0.253408 12 1 0 1.357462 2.129358 0.218782 13 1 0 0.895162 1.275430 -1.309805 14 6 0 1.070489 -1.207807 -0.253965 15 1 0 0.895115 -1.274628 -1.310325 16 1 0 1.358318 -2.129064 0.217686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618412 3.6638607 2.3301157 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 227.7214800939 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) = -231.615184910 A.U. after 11 cycles Convg = 0.3844D-08 -V/T = 2.0022 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 -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50424 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15805 0.16895 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31969 0.32722 0.32983 0.37699 0.38174 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41748 0.53954 0.53996 Alpha virt. eigenvalues -- 0.58238 0.58630 0.87533 0.88087 0.88578 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99649 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07220 1.08347 1.11640 1.13241 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30015 1.30329 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40394 1.41093 1.43295 Alpha virt. eigenvalues -- 1.46204 1.51053 1.60781 1.64797 1.65638 Alpha virt. eigenvalues -- 1.75798 1.86354 1.97256 2.23379 2.26207 Alpha virt. eigenvalues -- 2.66244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272760 0.405889 0.441335 -0.046110 -0.051672 0.441264 2 H 0.405889 0.464206 -0.040896 -0.002140 0.002195 -0.040895 3 C 0.441335 -0.040896 5.304189 0.389711 0.397117 -0.106033 4 H -0.046110 -0.002140 0.389711 0.470960 -0.023619 0.003065 5 H -0.051672 0.002195 0.397117 -0.023619 0.469701 0.000584 6 C 0.441264 -0.040895 -0.106033 0.003065 0.000584 5.304130 7 H -0.051662 0.002195 0.000593 -0.000016 0.001813 0.397095 8 H -0.046093 -0.002136 0.003064 -0.000058 -0.000016 0.389699 9 C -0.038453 0.000026 -0.036280 0.000513 -0.003743 -0.036299 10 H 0.000026 0.000003 0.000133 -0.000007 0.000265 0.000130 11 C -0.036285 0.000134 0.096291 -0.006581 -0.011851 -0.016864 12 H 0.000513 -0.000007 -0.006580 -0.000047 -0.000246 0.000124 13 H -0.003744 0.000265 -0.011855 -0.000247 0.000524 0.000322 14 C -0.036291 0.000130 -0.016862 0.000124 0.000322 0.096485 15 H -0.003744 0.000266 0.000323 -0.000005 0.000002 -0.011855 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006585 7 8 9 10 11 12 1 C -0.051662 -0.046093 -0.038453 0.000026 -0.036285 0.000513 2 H 0.002195 -0.002136 0.000026 0.000003 0.000134 -0.000007 3 C 0.000593 0.003064 -0.036280 0.000133 0.096291 -0.006580 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006581 -0.000047 5 H 0.001813 -0.000016 -0.003743 0.000265 -0.011851 -0.000246 6 C 0.397095 0.389699 -0.036299 0.000130 -0.016864 0.000124 7 H 0.469700 -0.023615 -0.003746 0.000266 0.000323 -0.000005 8 H -0.023615 0.470930 0.000512 -0.000007 0.000124 0.000000 9 C -0.003746 0.000512 5.272748 0.405888 0.441343 -0.046104 10 H 0.000266 -0.000007 0.405888 0.464195 -0.040893 -0.002139 11 C 0.000323 0.000124 0.441343 -0.040893 5.304175 0.389708 12 H -0.000005 0.000000 -0.046104 -0.002139 0.389708 0.470957 13 H 0.000002 -0.000005 -0.051668 0.002195 0.397117 -0.023621 14 C -0.011859 -0.006586 0.441260 -0.040894 -0.106024 0.003064 15 H 0.000524 -0.000245 -0.051655 0.002194 0.000592 -0.000016 16 H -0.000245 -0.000046 -0.046098 -0.002137 0.003064 -0.000058 13 14 15 16 1 C -0.003744 -0.036291 -0.003744 0.000512 2 H 0.000265 0.000130 0.000266 -0.000007 3 C -0.011855 -0.016862 0.000323 0.000124 4 H -0.000247 0.000124 -0.000005 0.000000 5 H 0.000524 0.000322 0.000002 -0.000005 6 C 0.000322 0.096485 -0.011855 -0.006585 7 H 0.000002 -0.011859 0.000524 -0.000245 8 H -0.000005 -0.006586 -0.000245 -0.000046 9 C -0.051668 0.441260 -0.051655 -0.046098 10 H 0.002195 -0.040894 0.002194 -0.002137 11 C 0.397117 -0.106024 0.000592 0.003064 12 H -0.023621 0.003064 -0.000016 -0.000058 13 H 0.469693 0.000586 0.001812 -0.000016 14 C 0.000586 5.304127 0.397095 0.389699 15 H 0.001812 0.397095 0.469689 -0.023615 16 H -0.000016 0.389699 -0.023615 0.470937 Mulliken atomic charges: 1 1 C -0.248243 2 H 0.210774 3 C -0.414373 4 H 0.214459 5 H 0.218631 6 C -0.414368 7 H 0.218637 8 H 0.214479 9 C -0.248243 10 H 0.210781 11 C -0.414374 12 H 0.214459 13 H 0.218640 14 C -0.414376 15 H 0.218639 16 H 0.214478 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037468 2 H 0.000000 3 C 0.018717 4 H 0.000000 5 H 0.000000 6 C 0.018748 7 H 0.000000 8 H 0.000000 9 C -0.037462 10 H 0.000000 11 C 0.018725 12 H 0.000000 13 H 0.000000 14 C 0.018741 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9783 YY= -35.6209 ZZ= -36.6088 XY= -0.0015 XZ= 1.9067 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2423 YY= 3.1151 ZZ= 2.1272 XY= -0.0015 XZ= 1.9067 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0009 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0048 XXZ= 0.0005 XZZ= 0.0001 YZZ= 0.0016 YYZ= -0.0003 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9114 YYYY= -307.7465 ZZZZ= -87.0892 XXXY= -0.0104 XXXZ= 13.5741 YYYX= -0.0022 YYYZ= 0.0015 ZZZX= 2.5976 ZZZY= 0.0009 XXYY= -116.4221 XXZZ= -78.7503 YYZZ= -68.7600 XXYZ= 0.0013 YYXZ= 4.1319 ZZXY= -0.0014 N-N= 2.277214800939D+02 E-N=-9.937155344849D+02 KE= 2.311156634449D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018801 -0.000117617 -0.000002439 2 1 0.000001831 0.000003091 -0.000000019 3 6 0.010962819 0.000087110 -0.002562153 4 1 -0.000007409 -0.000036095 0.000022134 5 1 0.000010571 0.000001028 -0.000023700 6 6 0.011012324 0.000061411 -0.002653915 7 1 -0.000013618 -0.000004587 0.000008113 8 1 -0.000011615 0.000004780 0.000002510 9 6 -0.000011008 -0.000093867 -0.000019303 10 1 -0.000006466 0.000003758 -0.000000168 11 6 -0.010966607 0.000068904 0.002589048 12 1 0.000007778 -0.000042533 -0.000020795 13 1 -0.000002701 -0.000002612 0.000008821 14 6 -0.011016005 0.000065447 0.002659538 15 1 0.000008782 0.000000113 -0.000004179 16 1 0.000012524 0.000001668 -0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.011016005 RMS 0.003261222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003364861 RMS 0.001071461 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440333 -0.000284 -0.304874 2 1 0 -1.803668 -0.000645 -1.317664 3 6 0 -1.070221 1.207931 0.253324 4 1 0 -1.358150 2.129087 -0.219003 5 1 0 -0.895664 1.275254 1.309982 6 6 0 -1.070087 -1.208199 0.253974 7 1 0 -0.894573 -1.274897 1.310325 8 1 0 -1.357722 -2.129555 -0.217532 9 6 0 1.440315 0.000130 0.304882 10 1 0 1.803711 -0.000113 1.317650 11 6 0 1.069831 1.208251 -0.253329 12 1 0 1.357491 2.129518 0.218960 13 1 0 0.895105 1.275526 -1.309943 14 6 0 1.070493 -1.207912 -0.253981 15 1 0 0.895092 -1.274736 -1.310347 16 1 0 1.358388 -2.129145 0.217601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.381431 2.113433 0.000000 4 H 2.132686 2.437478 1.074488 0.000000 5 H 2.128714 3.058906 1.073093 1.811276 0.000000 6 C 1.381467 2.113379 2.416130 3.382923 2.704277 7 H 2.128700 3.058839 2.704171 3.760433 2.550151 8 H 2.132662 2.437502 3.382776 4.258642 3.760255 9 C 2.944476 3.627131 2.786437 3.555042 2.844814 10 H 3.627176 4.467444 3.294184 4.110008 2.985507 11 C 2.786420 3.294121 2.199208 2.596961 2.512290 12 H 3.555036 4.109955 2.596977 2.750731 2.645148 13 H 2.844667 2.985305 2.512146 2.644973 3.173463 14 C 2.786612 3.293890 3.267462 4.127359 3.532403 15 H 2.844189 2.984404 3.531452 4.225416 4.071287 16 H 3.554978 4.109276 4.127407 5.069787 4.226580 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074219 1.810882 0.000000 9 C 2.786533 2.843996 3.554924 0.000000 10 H 3.293872 2.984270 4.109253 1.075991 0.000000 11 C 3.267390 3.531278 4.127377 1.381454 2.113457 12 H 4.127313 4.225271 5.069774 2.132730 2.437532 13 H 3.532238 4.071046 4.226484 2.128743 3.058932 14 C 2.200023 2.512573 2.597495 1.381470 2.113388 15 H 2.512659 3.173456 2.645776 2.128735 3.058859 16 H 2.597490 2.645679 2.750744 2.132637 2.437457 11 12 13 14 15 11 C 0.000000 12 H 1.074494 0.000000 13 H 1.073075 1.811256 0.000000 14 C 2.416164 3.382969 2.704308 0.000000 15 H 2.704264 3.760523 2.550262 1.072912 0.000000 16 H 3.382788 4.258663 3.760293 1.074217 1.810879 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 -1.440333 -0.000280 -0.304874 2 1 0 -1.803668 -0.000641 -1.317664 3 6 0 -1.070221 1.207935 0.253324 4 1 0 -1.358151 2.129091 -0.219003 5 1 0 -0.895665 1.275258 1.309982 6 6 0 -1.070086 -1.208195 0.253974 7 1 0 -0.894572 -1.274893 1.310325 8 1 0 -1.357721 -2.129551 -0.217532 9 6 0 1.440315 0.000135 0.304882 10 1 0 1.803711 -0.000108 1.317650 11 6 0 1.069830 1.208256 -0.253329 12 1 0 1.357490 2.129523 0.218960 13 1 0 0.895105 1.275531 -1.309943 14 6 0 1.070493 -1.207907 -0.253981 15 1 0 0.895093 -1.274731 -1.310347 16 1 0 1.358389 -2.129140 0.217601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611084 3.6645079 2.3302096 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 227.7167750184 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) = -231.615201546 A.U. after 8 cycles Convg = 0.9095D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061869 -0.000184124 0.000090943 2 1 0.000005583 0.000005376 0.000001789 3 6 0.010988183 0.000097969 -0.002565057 4 1 0.000039656 -0.000141797 0.000093515 5 1 -0.000015342 0.000007749 -0.000138255 6 6 0.010883041 0.000226593 -0.002669544 7 1 -0.000000596 0.000001982 -0.000004133 8 1 -0.000011085 -0.000014626 -0.000019458 9 6 -0.000054051 -0.000160403 -0.000112683 10 1 -0.000010222 0.000006043 -0.000001972 11 6 -0.010991992 0.000079781 0.002591955 12 1 -0.000039258 -0.000148253 -0.000092172 13 1 0.000023234 0.000004111 0.000123365 14 6 -0.010886776 0.000230656 0.002675168 15 1 -0.000004245 0.000006678 0.000008066 16 1 0.000012002 -0.000017736 0.000018472 ------------------------------------------------------------------- Cartesian Forces: Max 0.010991992 RMS 0.003248123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003307820 RMS 0.001057273 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018714 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440333 -0.000196 -0.304874 2 1 0 -1.803668 -0.000550 -1.317664 3 6 0 -1.070618 1.207907 0.253419 4 1 0 -1.358191 2.129008 -0.218740 5 1 0 -0.895698 1.275265 1.309866 6 6 0 -1.069689 -1.208222 0.253878 7 1 0 -0.894539 -1.274886 1.310441 8 1 0 -1.357681 -2.129634 -0.217794 9 6 0 1.440315 0.000218 0.304882 10 1 0 1.803711 -0.000018 1.317650 11 6 0 1.070228 1.208228 -0.253424 12 1 0 1.357532 2.129439 0.218697 13 1 0 0.895139 1.275537 -1.309827 14 6 0 1.070095 -1.207936 -0.253885 15 1 0 0.895059 -1.274724 -1.310463 16 1 0 1.358347 -2.129224 0.217863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.381266 2.113299 0.000000 4 H 2.132528 2.437437 1.074271 0.000000 5 H 2.128571 3.058762 1.072946 1.810915 0.000000 6 C 1.381632 2.113514 2.416130 3.382855 2.704273 7 H 2.128842 3.058984 2.704175 3.760301 2.550151 8 H 2.132819 2.437543 3.382843 4.258642 3.760387 9 C 2.944476 3.627131 2.786745 3.554935 2.844766 10 H 3.627177 4.467445 3.294456 4.109851 2.985501 11 C 2.786728 3.294393 2.200026 2.597356 2.512615 12 H 3.554929 4.109798 2.597372 2.750728 2.645242 13 H 2.844619 2.985300 2.512472 2.645067 3.173309 14 C 2.786303 3.293618 3.267462 4.127106 3.532130 15 H 2.844237 2.984409 3.531724 4.225445 4.071287 16 H 3.555085 4.109433 4.127661 5.069787 4.226551 6 7 8 9 10 6 C 0.000000 7 H 1.073055 0.000000 8 H 1.074436 1.811242 0.000000 9 C 2.786225 2.844044 3.555030 0.000000 10 H 3.293600 2.984275 4.109410 1.075991 0.000000 11 C 3.267389 3.531549 4.127631 1.381289 2.113322 12 H 4.127060 4.225300 5.069774 2.132572 2.437491 13 H 3.531966 4.071046 4.226455 2.128601 3.058787 14 C 2.199205 2.512248 2.597100 1.381635 2.113523 15 H 2.512333 3.173610 2.645682 2.128877 3.059003 16 H 2.597095 2.645585 2.750747 2.132795 2.437498 11 12 13 14 15 11 C 0.000000 12 H 1.074277 0.000000 13 H 1.072928 1.810895 0.000000 14 C 2.416164 3.382901 2.704304 0.000000 15 H 2.704268 3.760391 2.550261 1.073059 0.000000 16 H 3.382856 4.258663 3.760425 1.074434 1.811239 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 1.440333 0.000201 -0.304874 2 1 0 1.803668 0.000555 -1.317664 3 6 0 1.070619 -1.207902 0.253419 4 1 0 1.358192 -2.129003 -0.218740 5 1 0 0.895698 -1.275260 1.309866 6 6 0 1.069689 1.208227 0.253878 7 1 0 0.894539 1.274891 1.310441 8 1 0 1.357680 2.129639 -0.217794 9 6 0 -1.440315 -0.000214 0.304882 10 1 0 -1.803711 0.000022 1.317650 11 6 0 -1.070228 -1.208224 -0.253424 12 1 0 -1.357531 -2.129435 0.218697 13 1 0 -0.895138 -1.275533 -1.309827 14 6 0 -1.070096 1.207940 -0.253885 15 1 0 -0.895059 1.274728 -1.310463 16 1 0 -1.358348 2.129228 0.217863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611086 3.6645077 2.3302095 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 227.7167761966 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) = -231.615201640 A.U. after 13 cycles Convg = 0.4798D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061845 -0.000050687 0.000090821 2 1 0.000005617 0.000000809 0.000001778 3 6 0.010833522 -0.000078156 -0.002577830 4 1 -0.000006873 -0.000016725 0.000000169 5 1 0.000023620 -0.000005555 -0.000035934 6 6 0.011037774 0.000050193 -0.002656673 7 1 -0.000039589 -0.000011367 -0.000106471 8 1 0.000035462 0.000110601 0.000073845 9 6 -0.000054048 -0.000026945 -0.000112554 10 1 -0.000010242 0.000001476 -0.000001960 11 6 -0.010837276 -0.000096312 0.002604719 12 1 0.000007238 -0.000023159 0.000001175 13 1 -0.000015744 -0.000009202 0.000021055 14 6 -0.011041472 0.000054207 0.002662263 15 1 0.000034750 -0.000006648 0.000110426 16 1 -0.000034583 0.000107471 -0.000074827 ------------------------------------------------------------------- Cartesian Forces: Max 0.011041472 RMS 0.003247605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003326498 RMS 0.001056830 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04175 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02401 0.02423 0.02566 0.02608 Eigenvalues --- 0.02854 0.10578 0.12560 0.13774 0.14440 Eigenvalues --- 0.15078 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32777 0.33017 Eigenvalues --- 0.33537 0.33757 0.33815 0.34931 0.35817 Eigenvalues --- 0.36472 0.36483 0.36641 0.43576 0.43868 Eigenvalues --- 0.45350 0.461531000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10943 0.10933 0.15394 -0.03258 R6 R7 R8 R9 R10 1 -0.15299 0.03253 -0.00703 -0.00094 0.15394 R11 R12 R13 R14 R15 1 0.37495 0.21700 0.09943 0.21700 -0.03257 R16 R17 R18 R19 R20 1 0.09945 0.00077 0.00694 -0.15296 -0.37451 R21 R22 R23 R24 R25 1 -0.09951 -0.21749 0.03255 -0.09951 -0.21748 R26 R27 R28 R29 R30 1 -0.00003 -0.10944 0.10933 -0.00703 -0.00093 R31 R32 A1 A2 A3 1 0.00077 0.00694 0.01142 -0.01113 -0.00040 A4 A5 A6 A7 A8 1 0.05008 0.04770 0.01644 -0.04764 -0.05015 A9 A10 A11 A12 A13 1 -0.01625 0.01142 -0.01112 -0.00041 0.05007 A14 A15 A16 A17 A18 1 0.04768 0.01642 -0.04764 -0.05014 -0.01625 D1 D2 D3 D4 D5 1 -0.16265 0.11816 -0.16476 0.11605 0.11756 D6 D7 D8 D9 D10 1 -0.16279 0.11629 -0.16406 -0.16267 0.11815 D11 D12 D13 D14 D15 1 -0.16478 0.11604 0.11760 -0.16277 0.11632 D16 1 -0.16404 RFO step: Lambda0=2.587337983D-11 Lambda=-7.51000297D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01559974 RMS(Int)= 0.00039178 Iteration 2 RMS(Cart)= 0.00030247 RMS(Int)= 0.00027258 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00107 -0.00107 2.03226 R2 2.61011 0.00125 0.00000 0.00029 0.00020 2.61031 R3 2.61049 0.00113 0.00000 -0.00029 -0.00038 2.61011 R4 5.26623 -0.00165 0.00000 -0.04287 -0.04295 5.22328 R5 5.37567 -0.00033 0.00000 -0.01817 -0.01787 5.35780 R6 5.26601 -0.00167 0.00000 -0.04279 -0.04287 5.22313 R7 5.37486 -0.00033 0.00000 -0.01818 -0.01788 5.35698 R8 2.03014 0.00059 0.00000 0.00075 0.00076 2.03090 R9 2.02755 0.00069 0.00000 -0.00027 -0.00027 2.02729 R10 5.26626 -0.00165 0.00000 -0.04286 -0.04294 5.22332 R11 4.15742 -0.00335 0.00000 -0.10044 -0.10052 4.05689 R12 4.90820 -0.00115 0.00000 -0.06837 -0.06838 4.83982 R13 4.74787 -0.00129 0.00000 -0.06349 -0.06364 4.68422 R14 4.90818 -0.00115 0.00000 -0.06837 -0.06839 4.83979 R15 5.37595 -0.00033 0.00000 -0.01821 -0.01791 5.35804 R16 4.74814 -0.00130 0.00000 -0.06355 -0.06371 4.68443 R17 2.02748 0.00073 0.00000 -0.00019 -0.00019 2.02730 R18 2.03004 0.00063 0.00000 0.00084 0.00085 2.03089 R19 5.26586 -0.00167 0.00000 -0.04276 -0.04284 5.22302 R20 4.15741 -0.00336 0.00000 -0.10060 -0.10068 4.05673 R21 4.74822 -0.00132 0.00000 -0.06446 -0.06462 4.68360 R22 4.90843 -0.00115 0.00000 -0.06857 -0.06858 4.83985 R23 5.37449 -0.00032 0.00000 -0.01811 -0.01781 5.35668 R24 4.74806 -0.00132 0.00000 -0.06444 -0.06460 4.68346 R25 4.90844 -0.00115 0.00000 -0.06857 -0.06858 4.83986 R26 2.03333 0.00000 0.00000 -0.00107 -0.00107 2.03226 R27 2.61015 0.00122 0.00000 0.00028 0.00018 2.61033 R28 2.61049 0.00112 0.00000 -0.00029 -0.00038 2.61011 R29 2.03015 0.00059 0.00000 0.00075 0.00076 2.03091 R30 2.02752 0.00070 0.00000 -0.00026 -0.00026 2.02726 R31 2.02749 0.00072 0.00000 -0.00019 -0.00019 2.02730 R32 2.03004 0.00063 0.00000 0.00085 0.00085 2.03089 A1 2.06135 -0.00003 0.00000 0.00281 0.00259 2.06394 A2 2.06119 -0.00002 0.00000 0.00288 0.00267 2.06386 A3 2.12879 -0.00006 0.00000 -0.01652 -0.01706 2.11173 A4 2.09510 -0.00055 0.00000 -0.01172 -0.01214 2.08296 A5 2.09035 -0.00035 0.00000 -0.00803 -0.00863 2.08172 A6 2.00712 0.00003 0.00000 -0.00308 -0.00356 2.00356 A7 2.09032 -0.00036 0.00000 -0.00800 -0.00859 2.08172 A8 2.09509 -0.00054 0.00000 -0.01169 -0.01210 2.08299 A9 2.00719 0.00004 0.00000 -0.00306 -0.00353 2.00366 A10 2.06135 -0.00003 0.00000 0.00280 0.00259 2.06394 A11 2.06120 -0.00002 0.00000 0.00288 0.00267 2.06387 A12 2.12880 -0.00005 0.00000 -0.01653 -0.01706 2.11174 A13 2.09513 -0.00055 0.00000 -0.01173 -0.01216 2.08298 A14 2.09039 -0.00035 0.00000 -0.00805 -0.00865 2.08175 A15 2.00710 0.00004 0.00000 -0.00307 -0.00354 2.00356 A16 2.09037 -0.00037 0.00000 -0.00801 -0.00860 2.08177 A17 2.09505 -0.00054 0.00000 -0.01168 -0.01210 2.08295 A18 2.00718 0.00004 0.00000 -0.00306 -0.00353 2.00365 D1 0.25093 0.00104 0.00000 0.03494 0.03477 0.28570 D2 2.92606 -0.00103 0.00000 -0.02115 -0.02101 2.90506 D3 3.11878 0.00062 0.00000 -0.01005 -0.01005 3.10873 D4 -0.48928 -0.00146 0.00000 -0.06614 -0.06582 -0.55510 D5 -2.92669 0.00106 0.00000 0.02119 0.02104 -2.90565 D6 -0.25146 -0.00104 0.00000 -0.03469 -0.03452 -0.28598 D7 0.48863 0.00149 0.00000 0.06618 0.06587 0.55449 D8 -3.11933 -0.00061 0.00000 0.01031 0.01031 -3.10902 D9 0.25089 0.00105 0.00000 0.03497 0.03479 0.28568 D10 2.92615 -0.00103 0.00000 -0.02118 -0.02103 2.90512 D11 3.11886 0.00062 0.00000 -0.01006 -0.01006 3.10880 D12 -0.48907 -0.00146 0.00000 -0.06621 -0.06589 -0.55495 D13 -2.92651 0.00106 0.00000 0.02116 0.02101 -2.90549 D14 -0.25129 -0.00104 0.00000 -0.03472 -0.03455 -0.28583 D15 0.48869 0.00149 0.00000 0.06620 0.06588 0.55457 D16 -3.11928 -0.00061 0.00000 0.01031 0.01032 -3.10896 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.048326 0.001800 NO RMS Displacement 0.015694 0.001200 NO Predicted change in Energy=-2.256651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443349 -0.000266 -0.305294 2 1 0 -1.808510 -0.000418 -1.316825 3 6 0 -1.045045 1.202025 0.245959 4 1 0 -1.345740 2.121434 -0.222300 5 1 0 -0.887878 1.266993 1.305188 6 6 0 -1.044596 -1.202272 0.245994 7 1 0 -0.886859 -1.266962 1.305159 8 1 0 -1.345135 -2.121849 -0.222023 9 6 0 1.443337 0.000158 0.305295 10 1 0 1.808547 0.000127 1.316810 11 6 0 1.044651 1.202338 -0.245961 12 1 0 1.345081 2.121855 0.222266 13 1 0 0.887351 1.267253 -1.305157 14 6 0 1.044995 -1.201981 -0.245999 15 1 0 0.887359 -1.266787 -1.305176 16 1 0 1.345798 -2.121436 0.222089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075425 0.000000 3 C 1.381315 2.114484 0.000000 4 H 2.125565 2.431953 1.074707 0.000000 5 H 2.123239 3.054315 1.072795 1.809123 0.000000 6 C 1.381209 2.114337 2.404297 3.370016 2.691416 7 H 2.123148 3.054239 2.691251 3.744988 2.533955 8 H 2.125486 2.431825 3.370045 4.243283 3.745091 9 C 2.950554 3.633975 2.764064 3.543602 2.835351 10 H 3.634012 4.474275 3.276320 4.101016 2.979227 11 C 2.764041 3.276263 2.146815 2.561106 2.478893 12 H 3.543594 4.100973 2.561123 2.727299 2.624809 13 H 2.835224 2.979059 2.478784 2.624672 3.156793 14 C 2.763963 3.276112 3.223281 4.094052 3.498287 15 H 2.834791 2.978512 3.497891 4.199928 4.047901 16 H 3.543562 4.100808 4.094154 5.044185 4.200460 6 7 8 9 10 6 C 0.000000 7 H 1.072799 0.000000 8 H 1.074703 1.809181 0.000000 9 C 2.763903 2.834631 3.543523 0.000000 10 H 3.276100 2.978399 4.100793 1.075426 0.000000 11 C 3.223216 3.497735 4.094127 1.381329 2.114498 12 H 4.094013 4.199798 5.044173 2.125593 2.431987 13 H 3.498148 4.047693 4.200379 2.123254 3.054328 14 C 2.146730 2.478381 2.561143 1.381210 2.114343 15 H 2.478455 3.156216 2.624573 2.123176 3.054254 16 H 2.561136 2.624485 2.727335 2.125464 2.431785 11 12 13 14 15 11 C 0.000000 12 H 1.074712 0.000000 13 H 1.072779 1.809111 0.000000 14 C 2.404320 3.370047 2.691428 0.000000 15 H 2.691330 3.745061 2.534040 1.072802 0.000000 16 H 3.370050 4.243291 3.745112 1.074702 1.809179 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 1.445771 -0.000251 0.293606 2 1 0 1.819104 -0.000400 1.302150 3 6 0 1.043003 1.202036 -0.254403 4 1 0 1.347464 2.121448 0.211409 5 1 0 0.877271 1.267003 -1.312326 6 6 0 1.042588 -1.202261 -0.254440 7 1 0 0.876287 -1.266952 -1.312294 8 1 0 1.346917 -2.121835 0.211129 9 6 0 -1.445760 0.000133 -0.293608 10 1 0 -1.819142 0.000098 -1.302134 11 6 0 -1.042645 1.202318 0.254407 12 1 0 -1.346866 2.121831 -0.211371 13 1 0 -0.876781 1.267233 1.312296 14 6 0 -1.042954 -1.202002 0.254443 15 1 0 -0.876753 -1.266807 1.312310 16 1 0 -1.347521 -2.121459 -0.211197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6074683 3.7390048 2.3676755 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 228.9397435438 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) = -231.616933801 A.U. after 12 cycles Convg = 0.4248D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004459241 0.000041739 -0.001933708 2 1 -0.000446807 0.000008897 -0.000234979 3 6 0.006739977 0.003159378 -0.001264671 4 1 0.000753879 0.000719633 0.000420964 5 1 0.000780963 0.000463714 0.000257113 6 6 0.006717178 -0.003194171 -0.001192346 7 1 0.000748122 -0.000474871 0.000255851 8 1 0.000767483 -0.000724931 0.000421019 9 6 -0.004454135 0.000057931 0.001920109 10 1 0.000443209 0.000009165 0.000234661 11 6 -0.006742153 0.003147792 0.001283878 12 1 -0.000754499 0.000715004 -0.000420414 13 1 -0.000775156 0.000461893 -0.000269185 14 6 -0.006718235 -0.003192743 0.001196493 15 1 -0.000752536 -0.000471176 -0.000252362 16 1 -0.000766534 -0.000727254 -0.000422423 ------------------------------------------------------------------- Cartesian Forces: Max 0.006742153 RMS 0.002431462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004751576 RMS 0.001653903 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04141 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02365 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02725 Eigenvalues --- 0.03053 0.10188 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15328 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32624 0.32870 Eigenvalues --- 0.33407 0.33597 0.33776 0.34844 0.35774 Eigenvalues --- 0.36470 0.36483 0.36631 0.43830 0.43964 Eigenvalues --- 0.45431 0.460411000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10960 0.10947 0.15562 -0.03121 R6 R7 R8 R9 R10 1 -0.15441 0.03134 -0.00679 -0.00109 0.15562 R11 R12 R13 R14 R15 1 0.37641 0.21805 0.10073 0.21804 -0.03120 R16 R17 R18 R19 R20 1 0.10075 0.00092 0.00670 -0.15438 -0.37546 R21 R22 R23 R24 R25 1 -0.10048 -0.21808 0.03137 -0.10048 -0.21807 R26 R27 R28 R29 R30 1 -0.00003 -0.10961 0.10947 -0.00679 -0.00108 R31 R32 A1 A2 A3 1 0.00092 0.00670 0.01073 -0.01045 -0.00038 A4 A5 A6 A7 A8 1 0.05363 0.05287 0.02201 -0.05275 -0.05365 A9 A10 A11 A12 A13 1 -0.02176 0.01073 -0.01044 -0.00038 0.05363 A14 A15 A16 A17 A18 1 0.05287 0.02200 -0.05276 -0.05364 -0.02176 D1 D2 D3 D4 D5 1 -0.16009 0.11635 -0.16227 0.11417 0.11569 D6 D7 D8 D9 D10 1 -0.16010 0.11412 -0.16167 -0.16010 0.11634 D11 D12 D13 D14 D15 1 -0.16228 0.11416 0.11572 -0.16008 0.11415 D16 1 -0.16165 RFO step: Lambda0=6.549941724D-09 Lambda=-5.27920359D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02231327 RMS(Int)= 0.00013850 Iteration 2 RMS(Cart)= 0.00007638 RMS(Int)= 0.00002802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00037 0.00000 0.00024 0.00024 2.03249 R2 2.61031 0.00470 0.00000 0.01045 0.01042 2.62072 R3 2.61011 0.00475 0.00000 0.01039 0.01035 2.62046 R4 5.22328 -0.00201 0.00000 -0.07604 -0.07601 5.14727 R5 5.35780 0.00047 0.00000 -0.03778 -0.03774 5.32005 R6 5.22313 -0.00200 0.00000 -0.07644 -0.07641 5.14672 R7 5.35698 0.00047 0.00000 -0.03817 -0.03814 5.31884 R8 2.03090 0.00105 0.00000 0.00199 0.00200 2.03290 R9 2.02729 0.00082 0.00000 0.00058 0.00058 2.02786 R10 5.22332 -0.00201 0.00000 -0.07605 -0.07602 5.14730 R11 4.05689 -0.00312 0.00000 -0.09141 -0.09149 3.96540 R12 4.83982 -0.00147 0.00000 -0.08905 -0.08906 4.75076 R13 4.68422 -0.00106 0.00000 -0.04783 -0.04783 4.63639 R14 4.83979 -0.00147 0.00000 -0.08905 -0.08906 4.75073 R15 5.35804 0.00046 0.00000 -0.03786 -0.03782 5.32021 R16 4.68443 -0.00106 0.00000 -0.04790 -0.04791 4.63652 R17 2.02730 0.00079 0.00000 0.00054 0.00053 2.02783 R18 2.03089 0.00106 0.00000 0.00201 0.00202 2.03291 R19 5.22302 -0.00200 0.00000 -0.07639 -0.07636 5.14666 R20 4.05673 -0.00312 0.00000 -0.09176 -0.09184 3.96489 R21 4.68360 -0.00103 0.00000 -0.04792 -0.04792 4.63568 R22 4.83985 -0.00148 0.00000 -0.08994 -0.08995 4.74990 R23 5.35668 0.00048 0.00000 -0.03806 -0.03803 5.31865 R24 4.68346 -0.00103 0.00000 -0.04787 -0.04788 4.63558 R25 4.83986 -0.00148 0.00000 -0.08993 -0.08994 4.74992 R26 2.03226 0.00037 0.00000 0.00024 0.00024 2.03250 R27 2.61033 0.00468 0.00000 0.01044 0.01041 2.62074 R28 2.61011 0.00475 0.00000 0.01039 0.01035 2.62046 R29 2.03091 0.00105 0.00000 0.00199 0.00199 2.03291 R30 2.02726 0.00082 0.00000 0.00059 0.00059 2.02784 R31 2.02730 0.00079 0.00000 0.00054 0.00053 2.02783 R32 2.03089 0.00106 0.00000 0.00201 0.00202 2.03291 A1 2.06394 -0.00119 0.00000 -0.00312 -0.00313 2.06081 A2 2.06386 -0.00117 0.00000 -0.00295 -0.00296 2.06090 A3 2.11173 0.00278 0.00000 0.00308 0.00306 2.11479 A4 2.08296 0.00071 0.00000 -0.00008 -0.00011 2.08285 A5 2.08172 -0.00004 0.00000 -0.00003 -0.00006 2.08166 A6 2.00356 -0.00070 0.00000 -0.00668 -0.00670 1.99685 A7 2.08172 -0.00003 0.00000 0.00009 0.00006 2.08178 A8 2.08299 0.00071 0.00000 -0.00004 -0.00007 2.08292 A9 2.00366 -0.00071 0.00000 -0.00676 -0.00678 1.99688 A10 2.06394 -0.00119 0.00000 -0.00312 -0.00313 2.06081 A11 2.06387 -0.00117 0.00000 -0.00296 -0.00297 2.06090 A12 2.11174 0.00278 0.00000 0.00307 0.00305 2.11480 A13 2.08298 0.00070 0.00000 -0.00009 -0.00012 2.08286 A14 2.08175 -0.00004 0.00000 -0.00004 -0.00008 2.08167 A15 2.00356 -0.00069 0.00000 -0.00668 -0.00670 1.99686 A16 2.08177 -0.00003 0.00000 0.00008 0.00004 2.08181 A17 2.08295 0.00072 0.00000 -0.00003 -0.00006 2.08290 A18 2.00365 -0.00071 0.00000 -0.00676 -0.00678 1.99688 D1 0.28570 -0.00011 0.00000 0.00683 0.00682 0.29252 D2 2.90506 -0.00037 0.00000 -0.00940 -0.00939 2.89567 D3 3.10873 0.00118 0.00000 -0.00436 -0.00434 3.10439 D4 -0.55510 0.00092 0.00000 -0.02060 -0.02055 -0.57565 D5 -2.90565 0.00036 0.00000 0.00944 0.00943 -2.89622 D6 -0.28598 0.00011 0.00000 -0.00664 -0.00663 -0.29261 D7 0.55449 -0.00093 0.00000 0.02066 0.02061 0.57511 D8 -3.10902 -0.00118 0.00000 0.00459 0.00456 -3.10446 D9 0.28568 -0.00010 0.00000 0.00684 0.00683 0.29251 D10 2.90512 -0.00037 0.00000 -0.00943 -0.00941 2.89571 D11 3.10880 0.00118 0.00000 -0.00439 -0.00437 3.10443 D12 -0.55495 0.00092 0.00000 -0.02066 -0.02061 -0.57556 D13 -2.90549 0.00036 0.00000 0.00939 0.00938 -2.89611 D14 -0.28583 0.00011 0.00000 -0.00669 -0.00668 -0.29251 D15 0.55457 -0.00093 0.00000 0.02065 0.02060 0.57517 D16 -3.10896 -0.00118 0.00000 0.00457 0.00455 -3.10441 Item Value Threshold Converged? Maximum Force 0.004752 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.052916 0.001800 NO RMS Displacement 0.022348 0.001200 NO Predicted change in Energy=-1.866110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421034 -0.000317 -0.302519 2 1 0 -1.780517 -0.000473 -1.316215 3 6 0 -1.019781 1.207880 0.247519 4 1 0 -1.320487 2.127157 -0.223411 5 1 0 -0.876233 1.279402 1.308566 6 6 0 -1.019200 -1.208067 0.247726 7 1 0 -0.875102 -1.279273 1.308701 8 1 0 -1.319451 -2.127648 -0.222912 9 6 0 1.421029 0.000116 0.302519 10 1 0 1.780545 0.000080 1.316204 11 6 0 1.019389 1.208194 -0.247524 12 1 0 1.319824 2.127575 0.223382 13 1 0 0.875746 1.279660 -1.308552 14 6 0 1.019593 -1.207768 -0.247723 15 1 0 0.875574 -1.279073 -1.308705 16 1 0 1.320113 -2.127233 0.222969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075550 0.000000 3 C 1.386826 2.117570 0.000000 4 H 2.131317 2.435704 1.075764 0.000000 5 H 2.128399 3.057006 1.073099 1.806379 0.000000 6 C 1.386687 2.117498 2.415947 3.381783 2.708011 7 H 2.128333 3.057007 2.707945 3.761582 2.558675 8 H 2.131242 2.435727 3.381842 4.254805 3.761629 9 C 2.905752 3.587506 2.723834 3.509532 2.815336 10 H 3.587530 4.428408 3.231516 4.063406 2.948761 11 C 2.723818 3.231478 2.098399 2.513979 2.453542 12 H 3.509529 4.063380 2.513995 2.677847 2.592236 13 H 2.815251 2.948649 2.453473 2.592146 3.149402 14 C 2.723527 3.231076 3.199948 4.074100 3.493165 15 H 2.814610 2.947828 3.492726 4.195586 4.057674 16 H 3.509103 4.062771 4.074149 5.027113 4.196143 6 7 8 9 10 6 C 0.000000 7 H 1.073081 0.000000 8 H 1.075769 1.806384 0.000000 9 C 2.723495 2.814508 3.509086 0.000000 10 H 3.231074 2.947755 4.062768 1.075551 0.000000 11 C 3.199911 3.492624 4.074140 1.386836 2.117579 12 H 4.074081 4.195501 5.027113 2.131334 2.435725 13 H 3.493080 4.057538 4.196100 2.128407 3.057013 14 C 2.098129 2.453046 2.513547 1.386687 2.117501 15 H 2.453097 3.148917 2.591748 2.128353 3.057016 16 H 2.513537 2.591683 2.676960 2.131226 2.435697 11 12 13 14 15 11 C 0.000000 12 H 1.075767 0.000000 13 H 1.073089 1.806373 0.000000 14 C 2.415962 3.381803 2.708016 0.000000 15 H 2.708003 3.761634 2.558733 1.073084 0.000000 16 H 3.381845 4.254808 3.761641 1.075769 1.806382 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 1.423196 -0.000280 0.292177 2 1 0 1.790042 -0.000423 1.303232 3 6 0 1.017915 1.207904 -0.254929 4 1 0 1.322008 2.127191 0.213801 5 1 0 0.866652 1.279420 -1.314904 6 6 0 1.017410 -1.208043 -0.255130 7 1 0 0.865602 -1.279255 -1.315029 8 1 0 1.321105 -2.127614 0.213312 9 6 0 -1.423192 0.000061 -0.292176 10 1 0 -1.790070 0.000013 -1.303220 11 6 0 -1.017601 1.208153 0.254930 12 1 0 -1.321482 2.127523 -0.213779 13 1 0 -0.866248 1.279625 1.314885 14 6 0 -1.017726 -1.207810 0.255132 15 1 0 -0.865992 -1.279108 1.315039 16 1 0 -1.321632 -2.127285 -0.213361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686590 3.8698360 2.4094776 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 229.8868726628 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) = -231.618421898 A.U. after 10 cycles Convg = 0.5061D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489930 0.000091925 0.000743804 2 1 -0.000337937 -0.000003990 -0.000175046 3 6 0.004377704 -0.000872091 -0.003269993 4 1 0.000040638 -0.000241545 0.000371369 5 1 0.000857134 0.000040044 0.000309790 6 6 0.004373565 0.000778567 -0.003241298 7 1 0.000828441 -0.000038821 0.000323932 8 1 0.000032389 0.000245691 0.000376594 9 6 -0.001487659 0.000102750 -0.000751681 10 1 0.000335685 -0.000003688 0.000174851 11 6 -0.004377418 -0.000880508 0.003281900 12 1 -0.000041174 -0.000244139 -0.000371230 13 1 -0.000853297 0.000039410 -0.000317489 14 6 -0.004374393 0.000778085 0.003243640 15 1 -0.000831880 -0.000036251 -0.000321379 16 1 -0.000031728 0.000244561 -0.000377766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377704 RMS 0.001656692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001407005 RMS 0.000614442 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04135 0.00237 0.01615 0.01721 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02192 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02876 Eigenvalues --- 0.03036 0.10126 0.12864 0.13625 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32551 0.32724 Eigenvalues --- 0.33128 0.33319 0.33712 0.34784 0.35738 Eigenvalues --- 0.36463 0.36483 0.36594 0.43894 0.44201 Eigenvalues --- 0.45352 0.459991000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10979 0.10967 0.15505 -0.03039 R6 R7 R8 R9 R10 1 -0.15438 0.03018 -0.00676 -0.00121 0.15506 R11 R12 R13 R14 R15 1 0.37634 0.21819 0.10061 0.21818 -0.03038 R16 R17 R18 R19 R20 1 0.10063 0.00105 0.00666 -0.15435 -0.37620 R21 R22 R23 R24 R25 1 -0.10091 -0.21892 0.03021 -0.10091 -0.21890 R26 R27 R28 R29 R30 1 -0.00003 -0.10980 0.10966 -0.00676 -0.00120 R31 R32 A1 A2 A3 1 0.00105 0.00667 0.01059 -0.01030 -0.00043 A4 A5 A6 A7 A8 1 0.05490 0.05380 0.02323 -0.05370 -0.05494 A9 A10 A11 A12 A13 1 -0.02299 0.01059 -0.01029 -0.00043 0.05490 A14 A15 A16 A17 A18 1 0.05380 0.02322 -0.05370 -0.05493 -0.02300 D1 D2 D3 D4 D5 1 -0.15937 0.11599 -0.16170 0.11366 0.11545 D6 D7 D8 D9 D10 1 -0.15952 0.11397 -0.16100 -0.15938 0.11598 D11 D12 D13 D14 D15 1 -0.16171 0.11365 0.11548 -0.15951 0.11400 D16 1 -0.16099 RFO step: Lambda0=3.508497135D-09 Lambda=-2.86928502D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.01831757 RMS(Int)= 0.00020671 Iteration 2 RMS(Cart)= 0.00017095 RMS(Int)= 0.00009801 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 0.00028 0.00000 0.00038 0.00038 2.03287 R2 2.62072 -0.00051 0.00000 -0.00008 -0.00011 2.62061 R3 2.62046 -0.00044 0.00000 -0.00016 -0.00019 2.62027 R4 5.14727 -0.00063 0.00000 -0.04048 -0.04054 5.10673 R5 5.32005 -0.00061 0.00000 -0.04605 -0.04592 5.27414 R6 5.14672 -0.00061 0.00000 -0.04039 -0.04045 5.10627 R7 5.31884 -0.00059 0.00000 -0.04608 -0.04595 5.27289 R8 2.03290 -0.00023 0.00000 -0.00065 -0.00065 2.03225 R9 2.02786 0.00124 0.00000 0.00303 0.00304 2.03090 R10 5.14730 -0.00063 0.00000 -0.04050 -0.04056 5.10674 R11 3.96540 -0.00140 0.00000 -0.09343 -0.09340 3.87200 R12 4.75076 -0.00027 0.00000 -0.05965 -0.05966 4.69110 R13 4.63639 -0.00122 0.00000 -0.09199 -0.09207 4.54432 R14 4.75073 -0.00027 0.00000 -0.05963 -0.05964 4.69109 R15 5.32021 -0.00061 0.00000 -0.04613 -0.04600 5.27422 R16 4.63652 -0.00123 0.00000 -0.09206 -0.09214 4.54439 R17 2.02783 0.00123 0.00000 0.00304 0.00304 2.03087 R18 2.03291 -0.00023 0.00000 -0.00067 -0.00067 2.03224 R19 5.14666 -0.00061 0.00000 -0.04037 -0.04043 5.10623 R20 3.96489 -0.00141 0.00000 -0.09325 -0.09322 3.87167 R21 4.63568 -0.00120 0.00000 -0.09202 -0.09210 4.54358 R22 4.74990 -0.00027 0.00000 -0.05947 -0.05948 4.69042 R23 5.31865 -0.00059 0.00000 -0.04600 -0.04586 5.27278 R24 4.63558 -0.00120 0.00000 -0.09197 -0.09205 4.54354 R25 4.74992 -0.00027 0.00000 -0.05949 -0.05950 4.69042 R26 2.03250 0.00028 0.00000 0.00038 0.00038 2.03287 R27 2.62074 -0.00052 0.00000 -0.00009 -0.00012 2.62063 R28 2.62046 -0.00044 0.00000 -0.00016 -0.00019 2.62027 R29 2.03291 -0.00023 0.00000 -0.00065 -0.00065 2.03226 R30 2.02784 0.00124 0.00000 0.00304 0.00304 2.03089 R31 2.02783 0.00123 0.00000 0.00304 0.00304 2.03088 R32 2.03291 -0.00023 0.00000 -0.00067 -0.00067 2.03224 A1 2.06081 0.00000 0.00000 0.00186 0.00184 2.06265 A2 2.06090 -0.00001 0.00000 0.00188 0.00186 2.06275 A3 2.11479 -0.00004 0.00000 -0.01011 -0.01028 2.10450 A4 2.08285 -0.00005 0.00000 -0.00539 -0.00553 2.07732 A5 2.08166 -0.00011 0.00000 -0.00496 -0.00518 2.07648 A6 1.99685 -0.00026 0.00000 -0.00558 -0.00573 1.99112 A7 2.08178 -0.00012 0.00000 -0.00496 -0.00518 2.07660 A8 2.08292 -0.00005 0.00000 -0.00534 -0.00548 2.07744 A9 1.99688 -0.00025 0.00000 -0.00558 -0.00574 1.99115 A10 2.06081 0.00000 0.00000 0.00186 0.00184 2.06265 A11 2.06090 -0.00001 0.00000 0.00188 0.00185 2.06275 A12 2.11480 -0.00003 0.00000 -0.01011 -0.01029 2.10451 A13 2.08286 -0.00005 0.00000 -0.00539 -0.00553 2.07733 A14 2.08167 -0.00011 0.00000 -0.00496 -0.00519 2.07649 A15 1.99686 -0.00026 0.00000 -0.00558 -0.00574 1.99112 A16 2.08181 -0.00012 0.00000 -0.00497 -0.00519 2.07662 A17 2.08290 -0.00005 0.00000 -0.00533 -0.00547 2.07743 A18 1.99688 -0.00025 0.00000 -0.00558 -0.00573 1.99114 D1 0.29252 0.00035 0.00000 0.01539 0.01533 0.30785 D2 2.89567 -0.00059 0.00000 -0.01868 -0.01862 2.87704 D3 3.10439 0.00022 0.00000 -0.00597 -0.00597 3.09842 D4 -0.57565 -0.00072 0.00000 -0.04004 -0.03992 -0.61557 D5 -2.89622 0.00058 0.00000 0.01869 0.01864 -2.87759 D6 -0.29261 -0.00035 0.00000 -0.01533 -0.01527 -0.30787 D7 0.57511 0.00071 0.00000 0.04006 0.03994 0.61505 D8 -3.10446 -0.00023 0.00000 0.00603 0.00604 -3.09842 D9 0.29251 0.00035 0.00000 0.01538 0.01532 0.30783 D10 2.89571 -0.00059 0.00000 -0.01871 -0.01865 2.87706 D11 3.10443 0.00022 0.00000 -0.00599 -0.00599 3.09844 D12 -0.57556 -0.00072 0.00000 -0.04008 -0.03996 -0.61552 D13 -2.89611 0.00058 0.00000 0.01864 0.01858 -2.87753 D14 -0.29251 -0.00036 0.00000 -0.01537 -0.01531 -0.30781 D15 0.57517 0.00071 0.00000 0.04001 0.03990 0.61507 D16 -3.10441 -0.00023 0.00000 0.00601 0.00601 -3.09840 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041797 0.001800 NO RMS Displacement 0.018339 0.001200 NO Predicted change in Energy=-1.066934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420458 -0.000323 -0.307819 2 1 0 -1.794540 -0.000449 -1.316431 3 6 0 -0.997662 1.204293 0.233724 4 1 0 -1.309025 2.122957 -0.230648 5 1 0 -0.856301 1.276136 1.296668 6 6 0 -0.997151 -1.204481 0.233881 7 1 0 -0.855253 -1.276042 1.296758 8 1 0 -1.308015 -2.123442 -0.230221 9 6 0 1.420454 0.000118 0.307821 10 1 0 1.794559 0.000119 1.316425 11 6 0 0.997276 1.204603 -0.233734 12 1 0 1.308356 2.123374 0.230621 13 1 0 0.855856 1.276391 -1.296667 14 6 0 0.997540 -1.204183 -0.233871 15 1 0 0.855688 -1.275826 -1.296750 16 1 0 1.308687 -2.123031 0.230266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075749 0.000000 3 C 1.386768 2.118820 0.000000 4 H 2.127602 2.433825 1.075421 0.000000 5 H 2.126499 3.055854 1.074706 1.804094 0.000000 6 C 1.386587 2.118724 2.408774 3.374151 2.702373 7 H 2.126401 3.055839 2.702292 3.753941 2.552179 8 H 2.127510 2.433856 3.374224 4.246399 3.754007 9 C 2.906853 3.601997 2.702372 3.499493 2.790995 10 H 3.602013 4.451243 3.227813 4.065969 2.942051 11 C 2.702365 3.227789 2.048975 2.482420 2.404785 12 H 3.499490 4.065951 2.482426 2.657715 2.557343 13 H 2.790954 2.941991 2.404751 2.557299 3.107550 14 C 2.702121 3.227479 3.162315 4.048470 3.454165 15 H 2.790292 2.941204 3.453730 4.168246 4.021098 16 H 3.499093 4.065420 4.048499 5.009318 4.168779 6 7 8 9 10 6 C 0.000000 7 H 1.074692 0.000000 8 H 1.075415 1.804091 0.000000 9 C 2.702099 2.790237 3.499077 0.000000 10 H 3.227477 2.941169 4.065414 1.075750 0.000000 11 C 3.162292 3.453675 4.048489 1.386775 2.118828 12 H 4.048455 4.168199 5.009313 2.127614 2.433840 13 H 3.454119 4.021027 4.168754 2.126505 3.055861 14 C 2.048800 2.404336 2.482062 1.386588 2.118726 15 H 2.404358 3.107025 2.556863 2.126415 3.055847 16 H 2.482062 2.556840 2.656911 2.127502 2.433840 11 12 13 14 15 11 C 0.000000 12 H 1.075423 0.000000 13 H 1.074700 1.804091 0.000000 14 C 2.408786 3.374166 2.702380 0.000000 15 H 2.702328 3.753975 2.552216 1.074694 0.000000 16 H 3.374228 4.246404 3.754017 1.075414 1.804090 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 1.426937 -0.000234 0.276230 2 1 0 1.823304 -0.000333 1.276295 3 6 0 0.992150 1.204353 -0.255800 4 1 0 1.313676 2.123038 0.201550 5 1 0 0.827236 1.276184 -1.315346 6 6 0 0.991799 -1.204422 -0.255945 7 1 0 0.826360 -1.275994 -1.315411 8 1 0 1.312945 -2.123360 0.201147 9 6 0 -1.426933 0.000013 -0.276231 10 1 0 -1.823322 -0.000013 -1.276287 11 6 0 -0.991927 1.204528 0.255802 12 1 0 -1.313294 2.123277 -0.201538 13 1 0 -0.826964 1.276328 1.315336 14 6 0 -0.992024 -1.204258 0.255946 15 1 0 -0.826622 -1.275889 1.315416 16 1 0 -1.313329 -2.123127 -0.201174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051864 3.9511847 2.4427050 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 231.0589550704 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) = -231.619104544 A.U. after 10 cycles Convg = 0.6163D-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 0.002708988 0.000097255 -0.001359412 2 1 -0.000096137 -0.000003845 -0.000120476 3 6 0.001992536 0.001407904 0.001644838 4 1 0.000281462 0.000465021 0.000136880 5 1 -0.000286319 0.000124814 -0.000508083 6 6 0.001963574 -0.001500737 0.001700153 7 1 -0.000312151 -0.000124751 -0.000497381 8 1 0.000272045 -0.000466195 0.000136090 9 6 -0.002707297 0.000103315 0.001353278 10 1 0.000094570 -0.000003588 0.000120242 11 6 -0.001992941 0.001402022 -0.001637080 12 1 -0.000281719 0.000463112 -0.000136855 13 1 0.000288398 0.000124520 0.000503728 14 6 -0.001964057 -0.001499047 -0.001698515 15 1 0.000310810 -0.000122765 0.000499060 16 1 -0.000271762 -0.000467034 -0.000136466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708988 RMS 0.001083538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002339773 RMS 0.000829572 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04108 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02068 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02809 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32366 0.32611 Eigenvalues --- 0.33103 0.33327 0.33635 0.34712 0.35722 Eigenvalues --- 0.36469 0.36483 0.36661 0.43864 0.44248 Eigenvalues --- 0.45389 0.459021000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10985 0.10970 0.15571 -0.02910 R6 R7 R8 R9 R10 1 -0.15478 0.02915 -0.00652 -0.00126 0.15571 R11 R12 R13 R14 R15 1 0.37771 0.21893 0.10125 0.21892 -0.02909 R16 R17 R18 R19 R20 1 0.10127 0.00110 0.00642 -0.15474 -0.37712 R21 R22 R23 R24 R25 1 -0.10119 -0.21929 0.02918 -0.10120 -0.21927 R26 R27 R28 R29 R30 1 -0.00003 -0.10986 0.10970 -0.00652 -0.00126 R31 R32 A1 A2 A3 1 0.00110 0.00642 0.01025 -0.00998 -0.00040 A4 A5 A6 A7 A8 1 0.05653 0.05682 0.02681 -0.05668 -0.05656 A9 A10 A11 A12 A13 1 -0.02652 0.01025 -0.00998 -0.00040 0.05653 A14 A15 A16 A17 A18 1 0.05681 0.02680 -0.05669 -0.05655 -0.02653 D1 D2 D3 D4 D5 1 -0.15802 0.11452 -0.16038 0.11216 0.11393 D6 D7 D8 D9 D10 1 -0.15813 0.11232 -0.15974 -0.15804 0.11451 D11 D12 D13 D14 D15 1 -0.16039 0.11215 0.11396 -0.15811 0.11235 D16 1 -0.15972 RFO step: Lambda0=4.774567998D-10 Lambda=-1.09101425D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02464148 RMS(Int)= 0.00019340 Iteration 2 RMS(Cart)= 0.00012477 RMS(Int)= 0.00003126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R2 2.62061 0.00226 0.00000 0.00670 0.00672 2.62733 R3 2.62027 0.00234 0.00000 0.00686 0.00689 2.62716 R4 5.10673 -0.00121 0.00000 -0.08836 -0.08836 5.01836 R5 5.27414 0.00034 0.00000 -0.03869 -0.03873 5.23541 R6 5.10627 -0.00119 0.00000 -0.08827 -0.08827 5.01799 R7 5.27289 0.00035 0.00000 -0.03823 -0.03827 5.23462 R8 2.03225 0.00067 0.00000 0.00168 0.00168 2.03394 R9 2.03090 -0.00082 0.00000 -0.00345 -0.00345 2.02745 R10 5.10674 -0.00121 0.00000 -0.08838 -0.08838 5.01836 R11 3.87200 -0.00098 0.00000 -0.08786 -0.08777 3.78423 R12 4.69110 -0.00071 0.00000 -0.09105 -0.09106 4.60005 R13 4.54432 0.00037 0.00000 -0.02430 -0.02429 4.52003 R14 4.69109 -0.00070 0.00000 -0.09104 -0.09105 4.60004 R15 5.27422 0.00034 0.00000 -0.03877 -0.03882 5.23540 R16 4.54439 0.00036 0.00000 -0.02437 -0.02436 4.52003 R17 2.03087 -0.00083 0.00000 -0.00345 -0.00344 2.02744 R18 2.03224 0.00067 0.00000 0.00168 0.00169 2.03392 R19 5.10623 -0.00119 0.00000 -0.08822 -0.08822 5.01801 R20 3.87167 -0.00097 0.00000 -0.08804 -0.08795 3.78373 R21 4.54358 0.00039 0.00000 -0.02431 -0.02430 4.51928 R22 4.69042 -0.00070 0.00000 -0.09080 -0.09081 4.59961 R23 5.27278 0.00035 0.00000 -0.03811 -0.03816 5.23462 R24 4.54354 0.00039 0.00000 -0.02426 -0.02425 4.51928 R25 4.69042 -0.00070 0.00000 -0.09079 -0.09080 4.59961 R26 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R27 2.62063 0.00225 0.00000 0.00668 0.00671 2.62734 R28 2.62027 0.00234 0.00000 0.00685 0.00688 2.62715 R29 2.03226 0.00067 0.00000 0.00168 0.00168 2.03394 R30 2.03089 -0.00081 0.00000 -0.00345 -0.00344 2.02745 R31 2.03088 -0.00083 0.00000 -0.00345 -0.00344 2.02744 R32 2.03224 0.00067 0.00000 0.00168 0.00169 2.03392 A1 2.06265 -0.00047 0.00000 -0.00017 -0.00020 2.06245 A2 2.06275 -0.00048 0.00000 -0.00022 -0.00025 2.06250 A3 2.10450 0.00123 0.00000 -0.00215 -0.00214 2.10237 A4 2.07732 0.00034 0.00000 -0.00143 -0.00149 2.07583 A5 2.07648 0.00002 0.00000 -0.00143 -0.00146 2.07502 A6 1.99112 -0.00027 0.00000 -0.00549 -0.00555 1.98557 A7 2.07660 0.00002 0.00000 -0.00155 -0.00158 2.07502 A8 2.07744 0.00034 0.00000 -0.00151 -0.00157 2.07587 A9 1.99115 -0.00026 0.00000 -0.00553 -0.00559 1.98556 A10 2.06265 -0.00047 0.00000 -0.00017 -0.00020 2.06245 A11 2.06275 -0.00048 0.00000 -0.00022 -0.00025 2.06250 A12 2.10451 0.00123 0.00000 -0.00216 -0.00214 2.10237 A13 2.07733 0.00034 0.00000 -0.00144 -0.00149 2.07583 A14 2.07649 0.00002 0.00000 -0.00144 -0.00146 2.07502 A15 1.99112 -0.00027 0.00000 -0.00549 -0.00555 1.98557 A16 2.07662 0.00001 0.00000 -0.00156 -0.00159 2.07503 A17 2.07743 0.00034 0.00000 -0.00150 -0.00156 2.07587 A18 1.99114 -0.00026 0.00000 -0.00553 -0.00559 1.98556 D1 0.30785 -0.00010 0.00000 0.01062 0.01062 0.31847 D2 2.87704 -0.00002 0.00000 -0.00688 -0.00689 2.87016 D3 3.09842 0.00069 0.00000 0.00250 0.00248 3.10090 D4 -0.61557 0.00078 0.00000 -0.01500 -0.01503 -0.63059 D5 -2.87759 0.00001 0.00000 0.00718 0.00719 -2.87040 D6 -0.30787 0.00010 0.00000 -0.01079 -0.01079 -0.31866 D7 0.61505 -0.00079 0.00000 0.01529 0.01532 0.63037 D8 -3.09842 -0.00070 0.00000 -0.00268 -0.00266 -3.10109 D9 0.30783 -0.00010 0.00000 0.01062 0.01063 0.31846 D10 2.87706 -0.00002 0.00000 -0.00690 -0.00691 2.87015 D11 3.09844 0.00069 0.00000 0.00247 0.00246 3.10090 D12 -0.61552 0.00078 0.00000 -0.01505 -0.01508 -0.63060 D13 -2.87753 0.00001 0.00000 0.00713 0.00714 -2.87039 D14 -0.30781 0.00010 0.00000 -0.01084 -0.01085 -0.31866 D15 0.61507 -0.00079 0.00000 0.01527 0.01530 0.63037 D16 -3.09840 -0.00070 0.00000 -0.00270 -0.00268 -3.10108 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.077216 0.001800 NO RMS Displacement 0.024696 0.001200 NO Predicted change in Energy=-5.543759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393076 -0.000271 -0.304835 2 1 0 -1.753691 -0.000342 -1.318464 3 6 0 -0.971803 1.206653 0.241852 4 1 0 -1.282611 2.125930 -0.223742 5 1 0 -0.851153 1.279900 1.305410 6 6 0 -0.971288 -1.206901 0.241864 7 1 0 -0.850402 -1.279989 1.305396 8 1 0 -1.281799 -2.126359 -0.223557 9 6 0 1.393078 0.000175 0.304836 10 1 0 1.753698 0.000232 1.318463 11 6 0 0.971424 1.206961 -0.241866 12 1 0 1.281942 2.126341 0.223718 13 1 0 0.850751 1.280158 -1.305423 14 6 0 0.971667 -1.206594 -0.241845 15 1 0 0.850804 -1.279739 -1.305375 16 1 0 1.282468 -2.125945 0.223593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.390325 2.121973 0.000000 4 H 2.130613 2.437491 1.076313 0.000000 5 H 2.127300 3.055864 1.072883 1.800063 0.000000 6 C 1.390231 2.121924 2.413554 3.379567 2.707350 7 H 2.127209 3.055825 2.707259 3.758371 2.559889 8 H 2.130549 2.437509 3.379596 4.252289 3.758429 9 C 2.852079 3.540799 2.655602 3.457968 2.770455 10 H 3.540803 4.388070 3.169053 4.014494 2.902235 11 C 2.655604 3.169052 2.002527 2.434236 2.391896 12 H 3.457972 4.014495 2.434239 2.603297 2.537048 13 H 2.770458 2.902235 2.391896 2.537046 3.116557 14 C 2.655408 3.168869 3.136049 4.023409 3.449539 15 H 2.770040 2.901797 3.449341 4.161728 4.032941 16 H 3.457783 4.014273 4.023467 4.985798 4.162024 6 7 8 9 10 6 C 0.000000 7 H 1.072873 0.000000 8 H 1.076306 1.800039 0.000000 9 C 2.655415 2.770044 3.457790 0.000000 10 H 3.168877 2.901804 4.014281 1.075865 0.000000 11 C 3.136057 3.449346 4.023477 1.390326 2.121974 12 H 4.023416 4.161731 4.985807 2.130613 2.437491 13 H 3.449549 4.032946 4.162038 2.127301 3.055864 14 C 2.002261 2.391501 2.434011 1.390230 2.121923 15 H 2.391501 3.116124 2.536748 2.127210 3.055825 16 H 2.434007 2.536745 2.602961 2.130545 2.437504 11 12 13 14 15 11 C 0.000000 12 H 1.076313 0.000000 13 H 1.072881 1.800062 0.000000 14 C 2.413555 3.379567 2.707352 0.000000 15 H 2.707264 3.758376 2.559897 1.072873 0.000000 16 H 3.379595 4.252286 3.758431 1.076307 1.800040 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 1.397825 0.000031 0.282266 2 1 0 1.774785 0.000048 1.289930 3 6 0 0.967499 1.206858 -0.257541 4 1 0 1.285594 2.126207 0.202960 5 1 0 0.829648 1.280069 -1.319009 6 6 0 0.967516 -1.206696 -0.257534 7 1 0 0.829461 -1.279819 -1.318971 8 1 0 1.285715 -2.126082 0.202808 9 6 0 -1.397826 -0.000141 -0.282265 10 1 0 -1.774791 -0.000173 -1.289927 11 6 0 -0.967650 1.206742 0.257540 12 1 0 -1.285860 2.126050 -0.202965 13 1 0 -0.829809 1.279974 1.319007 14 6 0 -0.967363 -1.206813 0.257535 15 1 0 -0.829299 -1.279923 1.318972 16 1 0 -1.285448 -2.126236 -0.202811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800676 4.1007407 2.4974351 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 232.3817905406 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) = -231.619104452 A.U. after 11 cycles Convg = 0.5628D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003102678 0.000082973 0.000873062 2 1 -0.000082201 -0.000001351 0.000097239 3 6 -0.001495064 -0.000617956 -0.003333845 4 1 -0.000619062 -0.000209804 0.000247287 5 1 0.000787779 -0.000019362 0.001032212 6 6 -0.001479907 0.000543005 -0.003277052 7 1 0.000766784 0.000016633 0.001043475 8 1 -0.000619952 0.000205680 0.000243291 9 6 0.003102195 0.000085542 -0.000873403 10 1 0.000081987 -0.000001286 -0.000097182 11 6 0.001495709 -0.000618583 0.003335370 12 1 0.000619009 -0.000209704 -0.000247372 13 1 -0.000788041 -0.000019652 -0.001033180 14 6 0.001480321 0.000541539 0.003277327 15 1 -0.000766856 0.000016558 -0.001043478 16 1 0.000619980 0.000205768 -0.000243750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335370 RMS 0.001318346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001795937 RMS 0.000824848 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04101 0.00257 0.01610 0.01728 0.01744 Eigenvalues --- 0.02011 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02566 0.02782 0.02850 0.03141 Eigenvalues --- 0.03958 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32309 0.32425 Eigenvalues --- 0.32733 0.32917 0.33555 0.34652 0.35644 Eigenvalues --- 0.36475 0.36483 0.36709 0.43874 0.44640 Eigenvalues --- 0.45291 0.458701000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11005 -0.10993 -0.15490 0.02873 R6 R7 R8 R9 R10 1 0.15465 -0.02833 0.00654 0.00146 -0.15491 R11 R12 R13 R14 R15 1 -0.37716 -0.21947 -0.10179 -0.21946 0.02871 R16 R17 R18 R19 R20 1 -0.10180 -0.00129 -0.00645 0.15461 0.37747 R21 R22 R23 R24 R25 1 0.10223 0.22067 -0.02836 0.10224 0.22065 R26 R27 R28 R29 R30 1 0.00003 0.11006 -0.10993 0.00654 0.00145 R31 R32 A1 A2 A3 1 -0.00129 -0.00645 -0.01012 0.00982 0.00045 A4 A5 A6 A7 A8 1 -0.05824 -0.05778 -0.02801 0.05772 0.05833 A9 A10 A11 A12 A13 1 0.02782 -0.01012 0.00982 0.00045 -0.05825 A14 A15 A16 A17 A18 1 -0.05778 -0.02800 0.05773 0.05833 0.02783 D1 D2 D3 D4 D5 1 0.15705 -0.11402 0.15950 -0.11157 -0.11350 D6 D7 D8 D9 D10 1 0.15726 -0.11194 0.15881 0.15706 -0.11401 D11 D12 D13 D14 D15 1 0.15951 -0.11156 -0.11353 0.15724 -0.11197 D16 1 0.15880 RFO step: Lambda0=8.194950045D-09 Lambda=-5.01412770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487943 RMS(Int)= 0.00009994 Iteration 2 RMS(Cart)= 0.00008080 RMS(Int)= 0.00003810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R2 2.62733 -0.00135 0.00000 -0.00105 -0.00102 2.62631 R3 2.62716 -0.00127 0.00000 -0.00099 -0.00096 2.62620 R4 5.01836 0.00159 0.00000 0.03161 0.03156 5.04993 R5 5.23541 -0.00034 0.00000 -0.00410 -0.00410 5.23130 R6 5.01799 0.00160 0.00000 0.03167 0.03163 5.04962 R7 5.23462 -0.00033 0.00000 -0.00390 -0.00391 5.23071 R8 2.03394 -0.00068 0.00000 -0.00104 -0.00103 2.03291 R9 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 R10 5.01836 0.00159 0.00000 0.03161 0.03157 5.04993 R11 3.78423 0.00042 0.00000 0.00662 0.00681 3.79103 R12 4.60005 0.00097 0.00000 0.02495 0.02492 4.62497 R13 4.52003 -0.00104 0.00000 -0.03330 -0.03333 4.48670 R14 4.60004 0.00097 0.00000 0.02495 0.02493 4.62497 R15 5.23540 -0.00034 0.00000 -0.00410 -0.00411 5.23129 R16 4.52003 -0.00105 0.00000 -0.03331 -0.03334 4.48669 R17 2.02744 0.00179 0.00000 0.00367 0.00369 2.03112 R18 2.03392 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R19 5.01801 0.00160 0.00000 0.03166 0.03162 5.04963 R20 3.78373 0.00042 0.00000 0.00704 0.00722 3.79094 R21 4.51928 -0.00102 0.00000 -0.03251 -0.03254 4.48674 R22 4.59961 0.00096 0.00000 0.02505 0.02502 4.62463 R23 5.23462 -0.00033 0.00000 -0.00390 -0.00390 5.23072 R24 4.51928 -0.00102 0.00000 -0.03250 -0.03253 4.48675 R25 4.59961 0.00096 0.00000 0.02504 0.02501 4.62463 R26 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R27 2.62734 -0.00136 0.00000 -0.00106 -0.00103 2.62631 R28 2.62715 -0.00127 0.00000 -0.00099 -0.00096 2.62620 R29 2.03394 -0.00068 0.00000 -0.00104 -0.00103 2.03291 R30 2.02745 0.00180 0.00000 0.00367 0.00369 2.03114 R31 2.02744 0.00179 0.00000 0.00367 0.00369 2.03112 R32 2.03392 -0.00067 0.00000 -0.00102 -0.00101 2.03292 A1 2.06245 0.00034 0.00000 0.00051 0.00051 2.06296 A2 2.06250 0.00033 0.00000 0.00052 0.00052 2.06302 A3 2.10237 -0.00084 0.00000 -0.00163 -0.00163 2.10073 A4 2.07583 0.00001 0.00000 0.00080 0.00078 2.07661 A5 2.07502 -0.00020 0.00000 -0.00159 -0.00160 2.07342 A6 1.98557 0.00000 0.00000 -0.00040 -0.00040 1.98518 A7 2.07502 -0.00020 0.00000 -0.00155 -0.00156 2.07346 A8 2.07587 0.00001 0.00000 0.00081 0.00079 2.07667 A9 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 A10 2.06245 0.00034 0.00000 0.00051 0.00051 2.06296 A11 2.06250 0.00033 0.00000 0.00052 0.00052 2.06302 A12 2.10237 -0.00084 0.00000 -0.00163 -0.00164 2.10073 A13 2.07583 0.00001 0.00000 0.00079 0.00078 2.07661 A14 2.07502 -0.00020 0.00000 -0.00159 -0.00160 2.07342 A15 1.98557 0.00000 0.00000 -0.00040 -0.00040 1.98518 A16 2.07503 -0.00020 0.00000 -0.00155 -0.00157 2.07346 A17 2.07587 0.00001 0.00000 0.00081 0.00080 2.07667 A18 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 D1 0.31847 0.00014 0.00000 -0.00052 -0.00049 0.31798 D2 2.87016 -0.00020 0.00000 -0.00281 -0.00283 2.86733 D3 3.10090 -0.00032 0.00000 -0.00225 -0.00224 3.09867 D4 -0.63059 -0.00066 0.00000 -0.00454 -0.00457 -0.63517 D5 -2.87040 0.00019 0.00000 0.00289 0.00291 -2.86749 D6 -0.31866 -0.00015 0.00000 0.00070 0.00068 -0.31798 D7 0.63037 0.00065 0.00000 0.00462 0.00466 0.63502 D8 -3.10109 0.00031 0.00000 0.00244 0.00243 -3.09866 D9 0.31846 0.00014 0.00000 -0.00051 -0.00049 0.31797 D10 2.87015 -0.00020 0.00000 -0.00281 -0.00283 2.86732 D11 3.10090 -0.00032 0.00000 -0.00225 -0.00224 3.09866 D12 -0.63060 -0.00066 0.00000 -0.00455 -0.00458 -0.63518 D13 -2.87039 0.00019 0.00000 0.00287 0.00290 -2.86749 D14 -0.31866 -0.00015 0.00000 0.00069 0.00067 -0.31799 D15 0.63037 0.00065 0.00000 0.00462 0.00465 0.63502 D16 -3.10108 0.00031 0.00000 0.00243 0.00242 -3.09866 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.054762 0.001800 NO RMS Displacement 0.014870 0.001200 NO Predicted change in Energy=-2.533499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407095 -0.000284 -0.310194 2 1 0 -1.782669 -0.000428 -1.318328 3 6 0 -0.976520 1.205642 0.230034 4 1 0 -1.292065 2.125272 -0.230393 5 1 0 -0.842908 1.277987 1.294076 6 6 0 -0.976063 -1.205873 0.230266 7 1 0 -0.842282 -1.277939 1.294294 8 1 0 -1.291212 -2.125759 -0.229932 9 6 0 1.407098 0.000167 0.310195 10 1 0 1.782671 0.000156 1.318330 11 6 0 0.976139 1.205949 -0.230048 12 1 0 1.291392 2.125683 0.230370 13 1 0 0.842513 1.278239 -1.294092 14 6 0 0.976444 -1.205566 -0.230246 15 1 0 0.842681 -1.277689 -1.294272 16 1 0 1.291886 -2.125346 0.229964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389784 2.121770 0.000000 4 H 2.130161 2.437805 1.075770 0.000000 5 H 2.127432 3.056493 1.074835 1.801010 0.000000 6 C 1.389724 2.121758 2.411516 3.377661 2.705362 7 H 2.127392 3.056494 2.705336 3.756171 2.555926 8 H 2.130144 2.437861 3.377696 4.251031 3.756203 9 C 2.881764 3.581439 2.672308 3.477612 2.768280 10 H 3.581438 4.434367 3.201674 4.045820 2.920121 11 C 2.672307 3.201675 2.006129 2.447428 2.374253 12 H 3.477611 4.045820 2.447427 2.624224 2.530869 13 H 2.768287 2.920129 2.374260 2.530878 3.088569 14 C 2.672145 3.201404 3.136854 4.029965 3.435352 15 H 2.767972 2.919665 3.435104 4.155614 4.009020 16 H 3.477378 4.045414 4.030031 4.995646 4.156003 6 7 8 9 10 6 C 0.000000 7 H 1.074824 0.000000 8 H 1.075774 1.801000 0.000000 9 C 2.672148 2.767980 3.477380 0.000000 10 H 3.201406 2.919671 4.045415 1.075821 0.000000 11 C 3.136856 3.435109 4.030032 1.389784 2.121769 12 H 4.029965 4.155616 4.995646 2.130160 2.437802 13 H 3.435360 4.009030 4.156009 2.127431 3.056491 14 C 2.006080 2.374284 2.447247 1.389723 2.121757 15 H 2.374280 3.088653 2.530917 2.127392 3.056494 16 H 2.447248 2.530923 2.623719 2.130144 2.437861 11 12 13 14 15 11 C 0.000000 12 H 1.075770 0.000000 13 H 1.074835 1.801010 0.000000 14 C 2.411515 3.377659 2.705364 0.000000 15 H 2.705336 3.756171 2.555928 1.074824 0.000000 16 H 3.377696 4.251029 3.756204 1.075775 1.801000 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 1.415119 -0.000049 0.271252 2 1 0 1.818367 -0.000121 1.268640 3 6 0 0.969595 1.205800 -0.256893 4 1 0 1.297566 2.125487 0.194650 5 1 0 0.806663 1.278114 -1.316843 6 6 0 0.969545 -1.205716 -0.257106 7 1 0 0.806469 -1.277812 -1.317037 8 1 0 1.297430 -2.125544 0.194224 9 6 0 -1.415120 -0.000085 -0.271251 10 1 0 -1.818367 -0.000168 -1.268639 11 6 0 -0.969626 1.205775 0.256893 12 1 0 -1.297620 2.125452 -0.194654 13 1 0 -0.806704 1.278095 1.316844 14 6 0 -0.969512 -1.205740 0.257105 15 1 0 -0.806429 -1.277833 1.317035 16 1 0 -1.297374 -2.125577 -0.194224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991245 4.0565692 2.4790521 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 232.0572166138 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) = -231.619249010 A.U. after 10 cycles Convg = 0.6134D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000726596 0.000039603 -0.000414066 2 1 0.000041730 -0.000004008 -0.000058666 3 6 -0.000547341 0.000103021 0.002016347 4 1 -0.000091654 0.000182890 -0.000105952 5 1 -0.000773927 0.000034854 -0.000288255 6 6 -0.000557050 -0.000144134 0.002006443 7 1 -0.000769819 -0.000034591 -0.000281715 8 1 -0.000099016 -0.000177850 -0.000104114 9 6 -0.000727283 0.000038973 0.000414581 10 1 -0.000041566 -0.000004099 0.000058783 11 6 0.000548023 0.000103735 -0.002016666 12 1 0.000091637 0.000183048 0.000105793 13 1 0.000773258 0.000035176 0.000288330 14 6 0.000557191 -0.000144472 -0.002006430 15 1 0.000770198 -0.000034374 0.000281538 16 1 0.000099024 -0.000177772 0.000104049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016666 RMS 0.000673991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927335 RMS 0.000377398 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04097 0.00795 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02852 0.03156 Eigenvalues --- 0.05366 0.09606 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15316 0.15449 Eigenvalues --- 0.15609 0.15849 0.18944 0.32247 0.32481 Eigenvalues --- 0.32946 0.33176 0.33562 0.34651 0.35682 Eigenvalues --- 0.36483 0.36485 0.37594 0.43834 0.45286 Eigenvalues --- 0.45352 0.458471000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.10994 -0.10980 -0.15506 0.02861 R6 R7 R8 R9 R10 1 0.15487 -0.02827 0.00642 0.00132 -0.15506 R11 R12 R13 R14 R15 1 -0.37779 -0.21904 -0.10150 -0.21903 0.02858 R16 R17 R18 R19 R20 1 -0.10151 -0.00122 -0.00631 0.15484 0.37807 R21 R22 R23 R24 R25 1 0.10184 0.22036 -0.02830 0.10184 0.22034 R26 R27 R28 R29 R30 1 0.00003 0.10995 -0.10980 0.00642 0.00131 R31 R32 A1 A2 A3 1 -0.00122 -0.00631 -0.01011 0.00984 0.00043 A4 A5 A6 A7 A8 1 -0.05772 -0.05825 -0.02860 0.05817 0.05778 A9 A10 A11 A12 A13 1 0.02839 -0.01011 0.00983 0.00043 -0.05772 A14 A15 A16 A17 A18 1 -0.05825 -0.02860 0.05817 0.05777 0.02840 D1 D2 D3 D4 D5 1 0.15724 -0.11368 0.15972 -0.11120 -0.11311 D6 D7 D8 D9 D10 1 0.15742 -0.11156 0.15898 0.15726 -0.11366 D11 D12 D13 D14 D15 1 0.15973 -0.11118 -0.11315 0.15741 -0.11158 D16 1 0.15897 RFO step: Lambda0=3.369342652D-11 Lambda=-1.59001038D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753666 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62631 0.00041 0.00000 -0.00080 -0.00081 2.62551 R3 2.62620 0.00044 0.00000 -0.00078 -0.00078 2.62541 R4 5.04993 -0.00046 0.00000 0.01038 0.01037 5.06030 R5 5.23130 0.00028 0.00000 0.01752 0.01753 5.24884 R6 5.04962 -0.00045 0.00000 0.01047 0.01046 5.06008 R7 5.23071 0.00029 0.00000 0.01765 0.01767 5.24838 R8 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R9 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R10 5.04993 -0.00046 0.00000 0.01038 0.01037 5.06030 R11 3.79103 0.00021 0.00000 0.03070 0.03071 3.82174 R12 4.62497 -0.00008 0.00000 0.02324 0.02324 4.64820 R13 4.48670 0.00086 0.00000 0.03627 0.03626 4.52296 R14 4.62497 -0.00008 0.00000 0.02323 0.02323 4.64820 R15 5.23129 0.00028 0.00000 0.01754 0.01755 5.24885 R16 4.48669 0.00086 0.00000 0.03628 0.03627 4.52296 R17 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R18 2.03292 0.00027 0.00000 0.00033 0.00032 2.03324 R19 5.04963 -0.00045 0.00000 0.01046 0.01045 5.06008 R20 3.79094 0.00021 0.00000 0.03055 0.03056 3.82150 R21 4.48674 0.00086 0.00000 0.03592 0.03591 4.52265 R22 4.62463 -0.00008 0.00000 0.02331 0.02331 4.64794 R23 5.23072 0.00029 0.00000 0.01763 0.01765 5.24837 R24 4.48675 0.00086 0.00000 0.03591 0.03590 4.52265 R25 4.62463 -0.00008 0.00000 0.02331 0.02331 4.64794 R26 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R27 2.62631 0.00042 0.00000 -0.00081 -0.00081 2.62551 R28 2.62620 0.00044 0.00000 -0.00078 -0.00078 2.62541 R29 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R30 2.03114 -0.00093 0.00000 -0.00150 -0.00149 2.02965 R31 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R32 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 A1 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06270 A2 2.06302 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A3 2.10073 0.00016 0.00000 0.00342 0.00339 2.10413 A4 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A5 2.07342 0.00007 0.00000 0.00144 0.00143 2.07485 A6 1.98518 0.00005 0.00000 0.00151 0.00151 1.98669 A7 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A8 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A9 1.98517 0.00005 0.00000 0.00152 0.00151 1.98668 A10 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A11 2.06302 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A12 2.10073 0.00016 0.00000 0.00342 0.00339 2.10413 A13 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A14 2.07342 0.00007 0.00000 0.00144 0.00143 2.07484 A15 1.98518 0.00005 0.00000 0.00152 0.00151 1.98669 A16 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A17 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07695 A18 1.98517 0.00005 0.00000 0.00152 0.00151 1.98668 D1 0.31798 -0.00004 0.00000 -0.00327 -0.00328 0.31470 D2 2.86733 0.00008 0.00000 0.00313 0.00313 2.87046 D3 3.09867 0.00020 0.00000 0.00552 0.00553 3.10419 D4 -0.63517 0.00032 0.00000 0.01192 0.01193 -0.62323 D5 -2.86749 -0.00009 0.00000 -0.00312 -0.00312 -2.87060 D6 -0.31798 0.00004 0.00000 0.00319 0.00319 -0.31479 D7 0.63502 -0.00033 0.00000 -0.01192 -0.01193 0.62310 D8 -3.09866 -0.00020 0.00000 -0.00561 -0.00562 -3.10428 D9 0.31797 -0.00004 0.00000 -0.00327 -0.00327 0.31470 D10 2.86732 0.00008 0.00000 0.00314 0.00314 2.87046 D11 3.09866 0.00020 0.00000 0.00553 0.00553 3.10420 D12 -0.63518 0.00032 0.00000 0.01194 0.01194 -0.62324 D13 -2.86749 -0.00009 0.00000 -0.00310 -0.00311 -2.87060 D14 -0.31799 0.00004 0.00000 0.00320 0.00320 -0.31479 D15 0.63502 -0.00033 0.00000 -0.01191 -0.01192 0.62310 D16 -3.09866 -0.00020 0.00000 -0.00561 -0.00561 -3.10427 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.017306 0.001800 NO RMS Displacement 0.007538 0.001200 NO Predicted change in Energy=-8.044571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406078 -0.000252 -0.308170 2 1 0 -1.776957 -0.000336 -1.318093 3 6 0 -0.983548 1.206435 0.235606 4 1 0 -1.298478 2.125580 -0.226623 5 1 0 -0.852040 1.278386 1.299138 6 6 0 -0.983089 -1.206693 0.235668 7 1 0 -0.851430 -1.278485 1.299188 8 1 0 -1.297701 -2.126013 -0.226426 9 6 0 1.406080 0.000196 0.308171 10 1 0 1.776959 0.000243 1.318094 11 6 0 0.983165 1.206741 -0.235618 12 1 0 1.297806 2.125991 0.226599 13 1 0 0.851634 1.278637 -1.299151 14 6 0 0.983472 -1.206385 -0.235650 15 1 0 0.851839 -1.278237 -1.299169 16 1 0 1.298374 -2.125598 0.226460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389358 2.121266 0.000000 4 H 2.130114 2.437163 1.075948 0.000000 5 H 2.127278 3.056223 1.074045 1.801386 0.000000 6 C 1.389309 2.121249 2.413128 3.378938 2.706245 7 H 2.127231 3.056210 2.706194 3.757074 2.556871 8 H 2.130091 2.437196 3.378960 4.251592 3.757112 9 C 2.878908 3.574417 2.677797 3.481076 2.777569 10 H 3.574417 4.424906 3.201105 4.044937 2.923294 11 C 2.677794 3.201103 2.022378 2.459723 2.393447 12 H 3.481074 4.044935 2.459724 2.635545 2.547668 13 H 2.777565 2.923289 2.393447 2.547668 3.107027 14 C 2.677680 3.200970 3.148484 4.038486 3.449460 15 H 2.777322 2.923005 3.449315 4.166555 4.023770 16 H 3.480946 4.044755 4.038526 5.002143 4.166777 6 7 8 9 10 6 C 0.000000 7 H 1.074040 0.000000 8 H 1.075946 1.801377 0.000000 9 C 2.677679 2.777317 3.480946 0.000000 10 H 3.200969 2.923001 4.044754 1.075869 0.000000 11 C 3.148481 3.449307 4.038525 1.389357 2.121265 12 H 4.038483 4.166547 5.002142 2.130113 2.437161 13 H 3.449456 4.023763 4.166775 2.127276 3.056221 14 C 2.022252 2.393281 2.459583 1.389309 2.121248 15 H 2.393283 3.106861 2.547552 2.127232 3.056210 16 H 2.459582 2.547549 2.635281 2.130089 2.437193 11 12 13 14 15 11 C 0.000000 12 H 1.075948 0.000000 13 H 1.074045 1.801386 0.000000 14 C 2.413127 3.378937 2.706243 0.000000 15 H 2.706197 3.757076 2.556873 1.074040 0.000000 16 H 3.378958 4.251589 3.757111 1.075947 1.801377 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 1.412367 -0.000057 0.277930 2 1 0 1.804830 -0.000082 1.279662 3 6 0 0.978093 1.206565 -0.256658 4 1 0 1.302736 2.125758 0.198705 5 1 0 0.823785 1.278492 -1.317124 6 6 0 0.977980 -1.206562 -0.256704 7 1 0 0.823542 -1.278379 -1.317153 8 1 0 1.302566 -2.125834 0.198537 9 6 0 -1.412368 -0.000016 -0.277929 10 1 0 -1.804832 -0.000029 -1.279661 11 6 0 -0.978056 1.206592 0.256658 12 1 0 -1.302674 2.125794 -0.198704 13 1 0 -0.823746 1.278513 1.317123 14 6 0 -0.978016 -1.206535 0.256703 15 1 0 -0.823583 -1.278360 1.317153 16 1 0 -1.302628 -2.125795 -0.198541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886728 4.0301144 2.4696812 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 231.7015992661 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) = -231.619320981 A.U. after 9 cycles Convg = 0.7482D-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 -0.000123958 0.000041325 0.000073101 2 1 0.000041169 -0.000001739 -0.000001932 3 6 0.000082828 -0.000272521 -0.000161981 4 1 0.000074646 0.000028360 -0.000039569 5 1 0.000037515 0.000009114 0.000129510 6 6 0.000088858 0.000234672 -0.000140031 7 1 0.000028680 -0.000010877 0.000134668 8 1 0.000072392 -0.000028457 -0.000040899 9 6 0.000123651 0.000041437 -0.000072644 10 1 -0.000041114 -0.000001815 0.000002085 11 6 -0.000082279 -0.000271977 0.000161772 12 1 -0.000074742 0.000028522 0.000039474 13 1 -0.000037613 0.000009352 -0.000129754 14 6 -0.000088746 0.000233741 0.000140107 15 1 -0.000028893 -0.000010693 -0.000134597 16 1 -0.000072395 -0.000028445 0.000040690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272521 RMS 0.000105393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192053 RMS 0.000074667 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04104 0.00901 0.01611 0.01725 0.01743 Eigenvalues --- 0.02042 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03170 Eigenvalues --- 0.05368 0.09750 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19020 0.32292 0.32497 Eigenvalues --- 0.32919 0.33140 0.33628 0.34667 0.35680 Eigenvalues --- 0.36483 0.36485 0.37595 0.43860 0.45351 Eigenvalues --- 0.45415 0.458941000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10994 0.10981 0.15518 -0.02866 R6 R7 R8 R9 R10 1 -0.15433 0.02871 -0.00651 -0.00134 0.15518 R11 R12 R13 R14 R15 1 0.37782 0.21964 0.10184 0.21964 -0.02864 R16 R17 R18 R19 R20 1 0.10185 0.00123 0.00637 -0.15430 -0.37713 R21 R22 R23 R24 R25 1 -0.10162 -0.21981 0.02874 -0.10162 -0.21979 R26 R27 R28 R29 R30 1 -0.00003 -0.10995 0.10981 -0.00651 -0.00133 R31 R32 A1 A2 A3 1 0.00123 0.00638 0.01022 -0.00997 -0.00034 A4 A5 A6 A7 A8 1 0.05763 0.05766 0.02788 -0.05757 -0.05767 A9 A10 A11 A12 A13 1 -0.02767 0.01022 -0.00997 -0.00034 0.05763 A14 A15 A16 A17 A18 1 0.05766 0.02788 -0.05758 -0.05766 -0.02768 D1 D2 D3 D4 D5 1 -0.15754 0.11406 -0.15979 0.11181 0.11350 D6 D7 D8 D9 D10 1 -0.15758 0.11177 -0.15931 -0.15755 0.11404 D11 D12 D13 D14 D15 1 -0.15979 0.11180 0.11353 -0.15757 0.11180 D16 1 -0.15930 RFO step: Lambda0=1.494543555D-09 Lambda=-3.29632415D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117206 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R3 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R4 5.06030 0.00001 0.00000 -0.00143 -0.00143 5.05887 R5 5.24884 -0.00006 0.00000 -0.00083 -0.00083 5.24800 R6 5.06008 0.00002 0.00000 -0.00133 -0.00133 5.05875 R7 5.24838 -0.00005 0.00000 -0.00066 -0.00066 5.24772 R8 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R9 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R10 5.06030 0.00001 0.00000 -0.00144 -0.00144 5.05887 R11 3.82174 0.00000 0.00000 -0.00310 -0.00310 3.81864 R12 4.64820 -0.00006 0.00000 -0.00488 -0.00488 4.64332 R13 4.52296 0.00001 0.00000 -0.00182 -0.00182 4.52114 R14 4.64820 -0.00006 0.00000 -0.00488 -0.00488 4.64332 R15 5.24885 -0.00006 0.00000 -0.00084 -0.00084 5.24801 R16 4.52296 0.00001 0.00000 -0.00181 -0.00181 4.52115 R17 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R18 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R19 5.06008 0.00002 0.00000 -0.00133 -0.00133 5.05875 R20 3.82150 0.00000 0.00000 -0.00294 -0.00294 3.81856 R21 4.52265 0.00002 0.00000 -0.00162 -0.00162 4.52103 R22 4.64794 -0.00006 0.00000 -0.00475 -0.00475 4.64319 R23 5.24837 -0.00005 0.00000 -0.00066 -0.00066 5.24771 R24 4.52265 0.00002 0.00000 -0.00162 -0.00162 4.52102 R25 4.64794 -0.00006 0.00000 -0.00475 -0.00475 4.64319 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R28 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R29 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R30 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R31 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R32 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 A1 2.06270 0.00007 0.00000 0.00016 0.00016 2.06286 A2 2.06274 0.00006 0.00000 0.00015 0.00015 2.06289 A3 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A4 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A5 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07484 A6 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A7 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A8 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A9 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98666 A10 2.06269 0.00007 0.00000 0.00016 0.00016 2.06286 A11 2.06274 0.00006 0.00000 0.00015 0.00015 2.06288 A12 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A13 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A14 2.07484 0.00002 0.00000 -0.00001 -0.00001 2.07484 A15 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A16 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A17 2.07695 0.00000 0.00000 0.00011 0.00011 2.07706 A18 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98666 D1 0.31470 0.00001 0.00000 0.00069 0.00069 0.31539 D2 2.87046 0.00003 0.00000 0.00080 0.00080 2.87126 D3 3.10419 -0.00009 0.00000 -0.00193 -0.00193 3.10227 D4 -0.62323 -0.00007 0.00000 -0.00182 -0.00182 -0.62505 D5 -2.87060 -0.00003 0.00000 -0.00076 -0.00076 -2.87136 D6 -0.31479 -0.00002 0.00000 -0.00063 -0.00063 -0.31542 D7 0.62310 0.00007 0.00000 0.00186 0.00186 0.62495 D8 -3.10428 0.00008 0.00000 0.00199 0.00199 -3.10229 D9 0.31470 0.00001 0.00000 0.00068 0.00068 0.31539 D10 2.87046 0.00003 0.00000 0.00080 0.00080 2.87126 D11 3.10420 -0.00009 0.00000 -0.00193 -0.00193 3.10227 D12 -0.62324 -0.00007 0.00000 -0.00181 -0.00181 -0.62505 D13 -2.87060 -0.00003 0.00000 -0.00076 -0.00076 -2.87136 D14 -0.31479 -0.00002 0.00000 -0.00063 -0.00063 -0.31542 D15 0.62310 0.00007 0.00000 0.00185 0.00185 0.62495 D16 -3.10427 0.00008 0.00000 0.00198 0.00198 -3.10229 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003974 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-1.647026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406344 -0.000238 -0.308085 2 1 0 -1.776265 -0.000321 -1.318343 3 6 0 -0.982695 1.205933 0.235639 4 1 0 -1.296375 2.125494 -0.226779 5 1 0 -0.851381 1.277854 1.299413 6 6 0 -0.982280 -1.206199 0.235707 7 1 0 -0.850850 -1.277986 1.299473 8 1 0 -1.295640 -2.125918 -0.226616 9 6 0 1.406345 0.000211 0.308088 10 1 0 1.776266 0.000258 1.318346 11 6 0 0.982315 1.206241 -0.235652 12 1 0 1.295704 2.125908 0.226754 13 1 0 0.850977 1.278106 -1.299427 14 6 0 0.982663 -1.205892 -0.235688 15 1 0 0.851256 -1.277736 -1.299453 16 1 0 1.296314 -2.125505 0.226648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121241 0.000000 4 H 2.130127 2.437395 1.076019 0.000000 5 H 2.127334 3.056434 1.074258 1.801604 0.000000 6 C 1.389202 2.121233 2.412132 3.378273 2.705388 7 H 2.127312 3.056434 2.705362 3.756544 2.555840 8 H 2.130119 2.437423 3.378290 4.251412 3.756566 9 C 2.879390 3.574113 2.677037 3.479598 2.777125 10 H 3.574114 4.424094 3.199652 4.042915 2.921838 11 C 2.677038 3.199653 2.020737 2.457139 2.392487 12 H 3.479600 4.042915 2.457139 2.631457 2.545539 13 H 2.777124 2.921837 2.392486 2.545537 3.106765 14 C 2.676975 3.199567 3.146694 4.036363 3.448078 15 H 2.776972 2.921646 3.447970 4.164724 4.022949 16 H 3.479520 4.042789 4.036390 4.999862 4.164885 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801603 0.000000 9 C 2.676975 2.776970 3.479519 0.000000 10 H 3.199566 2.921644 4.042789 1.075855 0.000000 11 C 3.146694 3.447969 4.036390 1.389231 2.121241 12 H 4.036363 4.164723 4.999863 2.130128 2.437396 13 H 3.448078 4.022947 4.164885 2.127335 3.056434 14 C 2.020696 2.392423 2.457070 1.389202 2.121233 15 H 2.392424 3.106700 2.545497 2.127313 3.056434 16 H 2.457070 2.545497 2.631287 2.130119 2.437423 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074258 1.801604 0.000000 14 C 2.412133 3.378274 2.705388 0.000000 15 H 2.705364 3.756545 2.555842 1.074256 0.000000 16 H 3.378291 4.251413 3.756567 1.076020 1.801603 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 1.412660 -0.000023 0.277694 2 1 0 1.804276 -0.000040 1.279742 3 6 0 0.977195 1.206077 -0.256774 4 1 0 1.300626 2.125691 0.198771 5 1 0 0.822965 1.277969 -1.317469 6 6 0 0.977162 -1.206056 -0.256825 7 1 0 0.822839 -1.277871 -1.317510 8 1 0 1.300563 -2.125721 0.198638 9 6 0 -1.412660 -0.000025 -0.277694 10 1 0 -1.804277 -0.000043 -1.279742 11 6 0 -0.977197 1.206076 0.256774 12 1 0 -1.300629 2.125690 -0.198771 13 1 0 -0.822965 1.277969 1.317469 14 6 0 -0.977161 -1.206057 0.256825 15 1 0 -0.822838 -1.277873 1.317510 16 1 0 -1.300561 -2.125723 -0.198638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911896 4.0329210 2.4715621 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 231.7569725766 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) = -231.619322390 A.U. after 8 cycles Convg = 0.4684D-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 0.000054748 0.000018787 -0.000002013 2 1 -0.000004311 -0.000001512 0.000007526 3 6 0.000018607 0.000068917 -0.000027334 4 1 -0.000006808 -0.000011191 0.000030933 5 1 -0.000003992 0.000000126 -0.000018271 6 6 0.000016237 -0.000086886 -0.000019654 7 1 -0.000007939 -0.000000732 -0.000016307 8 1 -0.000008487 0.000012537 0.000030828 9 6 -0.000054581 0.000018919 0.000001700 10 1 0.000004260 -0.000001460 -0.000007544 11 6 -0.000018829 0.000068425 0.000027498 12 1 0.000006795 -0.000011248 -0.000030918 13 1 0.000004148 0.000000107 0.000018292 14 6 -0.000016215 -0.000086749 0.000019734 15 1 0.000007901 -0.000000628 0.000016342 16 1 0.000008466 0.000012588 -0.000030814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086886 RMS 0.000029169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059980 RMS 0.000022796 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04103 0.00530 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02098 0.02112 0.02206 0.02463 Eigenvalues --- 0.02559 0.02582 0.02773 0.02838 0.03429 Eigenvalues --- 0.05365 0.09743 0.13090 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19252 0.32300 0.32500 Eigenvalues --- 0.32922 0.33135 0.33773 0.34669 0.35679 Eigenvalues --- 0.36483 0.36485 0.37594 0.43868 0.45346 Eigenvalues --- 0.45658 0.458831000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00001 -0.11000 0.10968 0.15544 -0.02868 R6 R7 R8 R9 R10 1 -0.15431 0.02877 -0.00644 -0.00127 0.15544 R11 R12 R13 R14 R15 1 0.37786 0.21924 0.10178 0.21923 -0.02866 R16 R17 R18 R19 R20 1 0.10179 0.00129 0.00645 -0.15428 -0.37716 R21 R22 R23 R24 R25 1 -0.10166 -0.22018 0.02880 -0.10167 -0.22016 R26 R27 R28 R29 R30 1 -0.00001 -0.11001 0.10968 -0.00644 -0.00126 R31 R32 A1 A2 A3 1 0.00129 0.00645 0.01024 -0.00985 -0.00059 A4 A5 A6 A7 A8 1 0.05751 0.05775 0.02796 -0.05747 -0.05770 A9 A10 A11 A12 A13 1 -0.02755 0.01024 -0.00985 -0.00059 0.05751 A14 A15 A16 A17 A18 1 0.05775 0.02795 -0.05748 -0.05769 -0.02756 D1 D2 D3 D4 D5 1 -0.15755 0.11424 -0.16013 0.11166 0.11327 D6 D7 D8 D9 D10 1 -0.15751 0.11186 -0.15892 -0.15756 0.11423 D11 D12 D13 D14 D15 1 -0.16013 0.11165 0.11330 -0.15749 0.11189 D16 1 -0.15891 RFO step: Lambda0=2.375667024D-11 Lambda=-2.72088012D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026629 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62527 0.00005 0.00000 0.00015 0.00015 2.62542 R3 2.62521 0.00006 0.00000 0.00018 0.00018 2.62540 R4 5.05887 -0.00002 0.00000 -0.00111 -0.00111 5.05775 R5 5.24800 0.00001 0.00000 -0.00081 -0.00081 5.24719 R6 5.05875 -0.00001 0.00000 -0.00103 -0.00103 5.05772 R7 5.24772 0.00001 0.00000 -0.00062 -0.00062 5.24710 R8 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R9 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R10 5.05887 -0.00002 0.00000 -0.00111 -0.00111 5.05776 R11 3.81864 -0.00002 0.00000 -0.00147 -0.00147 3.81717 R12 4.64332 0.00000 0.00000 -0.00060 -0.00060 4.64272 R13 4.52114 -0.00001 0.00000 -0.00104 -0.00104 4.52010 R14 4.64332 0.00000 0.00000 -0.00060 -0.00060 4.64272 R15 5.24801 0.00001 0.00000 -0.00081 -0.00081 5.24719 R16 4.52115 -0.00001 0.00000 -0.00105 -0.00105 4.52010 R17 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R18 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R19 5.05875 -0.00001 0.00000 -0.00103 -0.00103 5.05772 R20 3.81856 -0.00002 0.00000 -0.00145 -0.00145 3.81711 R21 4.52103 -0.00001 0.00000 -0.00103 -0.00103 4.52000 R22 4.64319 0.00001 0.00000 -0.00051 -0.00051 4.64268 R23 5.24771 0.00001 0.00000 -0.00061 -0.00061 5.24710 R24 4.52102 -0.00001 0.00000 -0.00102 -0.00102 4.52000 R25 4.64319 0.00001 0.00000 -0.00051 -0.00051 4.64268 R26 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R27 2.62527 0.00004 0.00000 0.00015 0.00015 2.62541 R28 2.62521 0.00006 0.00000 0.00018 0.00018 2.62540 R29 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R30 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R31 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 A1 2.06286 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A2 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A5 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A8 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A9 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A10 2.06286 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A11 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A12 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A13 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A14 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A15 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A16 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A17 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A18 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 D1 0.31539 0.00000 0.00000 0.00031 0.00031 0.31570 D2 2.87126 -0.00001 0.00000 -0.00046 -0.00046 2.87080 D3 3.10227 0.00003 0.00000 0.00047 0.00047 3.10273 D4 -0.62505 0.00001 0.00000 -0.00031 -0.00031 -0.62536 D5 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D6 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D7 0.62495 -0.00002 0.00000 0.00038 0.00038 0.62533 D8 -3.10229 -0.00003 0.00000 -0.00047 -0.00047 -3.10276 D9 0.31539 0.00000 0.00000 0.00031 0.00031 0.31570 D10 2.87126 -0.00001 0.00000 -0.00046 -0.00046 2.87080 D11 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D12 -0.62505 0.00001 0.00000 -0.00031 -0.00031 -0.62536 D13 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D14 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D15 0.62495 -0.00002 0.00000 0.00038 0.00038 0.62533 D16 -3.10229 -0.00003 0.00000 -0.00047 -0.00047 -3.10276 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.360172D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.193 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4917 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0052 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.88 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.827 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.193 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1946 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4917 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0052 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8795 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8269 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8801 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0067 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0704 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5109 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7468 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8127 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5168 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0721 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8071 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7482 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0703 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5109 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7468 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8125 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.5167 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.072 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.8071 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -177.7482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406344 -0.000238 -0.308085 2 1 0 -1.776265 -0.000321 -1.318343 3 6 0 -0.982695 1.205933 0.235639 4 1 0 -1.296375 2.125494 -0.226779 5 1 0 -0.851381 1.277854 1.299413 6 6 0 -0.982280 -1.206199 0.235707 7 1 0 -0.850850 -1.277986 1.299473 8 1 0 -1.295640 -2.125918 -0.226616 9 6 0 1.406345 0.000211 0.308088 10 1 0 1.776266 0.000258 1.318346 11 6 0 0.982315 1.206241 -0.235652 12 1 0 1.295704 2.125908 0.226754 13 1 0 0.850977 1.278106 -1.299427 14 6 0 0.982663 -1.205892 -0.235688 15 1 0 0.851256 -1.277736 -1.299453 16 1 0 1.296314 -2.125505 0.226648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121241 0.000000 4 H 2.130127 2.437395 1.076019 0.000000 5 H 2.127334 3.056434 1.074258 1.801604 0.000000 6 C 1.389202 2.121233 2.412132 3.378273 2.705388 7 H 2.127312 3.056434 2.705362 3.756544 2.555840 8 H 2.130119 2.437423 3.378290 4.251412 3.756566 9 C 2.879390 3.574113 2.677037 3.479598 2.777125 10 H 3.574114 4.424094 3.199652 4.042915 2.921838 11 C 2.677038 3.199653 2.020737 2.457139 2.392487 12 H 3.479600 4.042915 2.457139 2.631457 2.545539 13 H 2.777124 2.921837 2.392486 2.545537 3.106765 14 C 2.676975 3.199567 3.146694 4.036363 3.448078 15 H 2.776972 2.921646 3.447970 4.164724 4.022949 16 H 3.479520 4.042789 4.036390 4.999862 4.164885 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801603 0.000000 9 C 2.676975 2.776970 3.479519 0.000000 10 H 3.199566 2.921644 4.042789 1.075855 0.000000 11 C 3.146694 3.447969 4.036390 1.389231 2.121241 12 H 4.036363 4.164723 4.999863 2.130128 2.437396 13 H 3.448078 4.022947 4.164885 2.127335 3.056434 14 C 2.020696 2.392423 2.457070 1.389202 2.121233 15 H 2.392424 3.106700 2.545497 2.127313 3.056434 16 H 2.457070 2.545497 2.631287 2.130119 2.437423 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074258 1.801604 0.000000 14 C 2.412133 3.378274 2.705388 0.000000 15 H 2.705364 3.756545 2.555842 1.074256 0.000000 16 H 3.378291 4.251413 3.756567 1.076020 1.801603 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 1.412660 -0.000023 0.277694 2 1 0 1.804276 -0.000040 1.279742 3 6 0 0.977195 1.206077 -0.256774 4 1 0 1.300626 2.125691 0.198771 5 1 0 0.822965 1.277969 -1.317469 6 6 0 0.977162 -1.206056 -0.256825 7 1 0 0.822839 -1.277871 -1.317510 8 1 0 1.300563 -2.125721 0.198638 9 6 0 -1.412660 -0.000025 -0.277694 10 1 0 -1.804277 -0.000043 -1.279742 11 6 0 -0.977197 1.206076 0.256774 12 1 0 -1.300629 2.125690 -0.198771 13 1 0 -0.822965 1.277969 1.317469 14 6 0 -0.977161 -1.206057 0.256825 15 1 0 -0.822838 -1.277873 1.317510 16 1 0 -1.300561 -2.125723 -0.198638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911896 4.0329210 2.4715621 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303674 0.407697 0.438439 -0.044494 -0.049728 0.438442 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438439 -0.042371 5.373069 0.387643 0.397084 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471785 -0.024066 0.003388 5 H -0.049728 0.002274 0.397084 -0.024066 0.474368 0.000555 6 C 0.438442 -0.042372 -0.112912 0.003388 0.000555 5.373118 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 8 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387644 9 C -0.052594 0.000010 -0.055757 0.001082 -0.006379 -0.055768 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055757 0.000217 0.093352 -0.010559 -0.020983 -0.018474 12 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000563 0.000187 13 H -0.006379 0.000397 -0.020983 -0.000563 0.000958 0.000461 14 C -0.055768 0.000216 -0.018474 0.000187 0.000461 0.093326 15 H -0.006381 0.000398 0.000461 -0.000011 -0.000005 -0.020987 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 7 8 9 10 11 12 1 C -0.049729 -0.044493 -0.052594 0.000010 -0.055757 0.001082 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000555 0.003388 -0.055757 0.000217 0.093352 -0.010559 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006379 0.000397 -0.020983 -0.000563 6 C 0.397088 0.387644 -0.055768 0.000216 -0.018474 0.000187 7 H 0.474363 -0.024064 -0.006381 0.000398 0.000461 -0.000011 8 H -0.024064 0.471777 0.001082 -0.000016 0.000187 0.000000 9 C -0.006381 0.001082 5.303674 0.407697 0.438439 -0.044494 10 H 0.000398 -0.000016 0.407697 0.468710 -0.042371 -0.002378 11 C 0.000461 0.000187 0.438439 -0.042371 5.373068 0.387643 12 H -0.000011 0.000000 -0.044494 -0.002378 0.387643 0.471785 13 H -0.000005 -0.000011 -0.049728 0.002274 0.397084 -0.024066 14 C -0.020987 -0.010561 0.438442 -0.042372 -0.112912 0.003388 15 H 0.000958 -0.000563 -0.049729 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044493 -0.002378 0.003388 -0.000062 13 14 15 16 1 C -0.006379 -0.055768 -0.006381 0.001082 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020983 -0.018474 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093326 -0.020987 -0.010561 7 H -0.000005 -0.020987 0.000958 -0.000563 8 H -0.000011 -0.010561 -0.000563 -0.000292 9 C -0.049728 0.438442 -0.049729 -0.044493 10 H 0.002274 -0.042372 0.002274 -0.002378 11 C 0.397084 -0.112912 0.000555 0.003388 12 H -0.024066 0.003388 -0.000042 -0.000062 13 H 0.474367 0.000555 0.001855 -0.000042 14 C 0.000555 5.373118 0.397088 0.387644 15 H 0.001855 0.397088 0.474363 -0.024064 16 H -0.000042 0.387644 -0.024064 0.471777 Mulliken atomic charges: 1 1 C -0.225101 2 H 0.207336 3 C -0.433339 4 H 0.218396 5 H 0.223825 6 C -0.433351 7 H 0.223831 8 H 0.218402 9 C -0.225101 10 H 0.207336 11 C -0.433339 12 H 0.218396 13 H 0.223825 14 C -0.433351 15 H 0.223831 16 H 0.218402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017765 2 H 0.000000 3 C 0.008882 4 H 0.000000 5 H 0.000000 6 C 0.008883 7 H 0.000000 8 H 0.000000 9 C -0.017764 10 H 0.000000 11 C 0.008882 12 H 0.000000 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7225 YYYY= -308.1909 ZZZZ= -86.4995 XXXY= 0.0000 XXXZ= 13.2388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0288 ZZXY= 0.0000 N-N= 2.317569725766D+02 E-N=-1.001854728217D+03 KE= 2.312267059233D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|13-Dec-2010|0||# opt=(ts,modre dundant,noeigen) freq rhf/3-21g geom=connectivity||Title Card Required ||0,1|C,-1.4063441767,-0.0002379249,-0.3080847736|H,-1.7762650095,-0.0 003205654,-1.3183433048|C,-0.9826949736,1.2059332639,0.2356388823|H,-1 .2963745671,2.1254942796,-0.2267792983|H,-0.851381103,1.2778535208,1.2 994129116|C,-0.9822800736,-1.2061991896,0.235707376|H,-0.8508499733,-1 .2779863791,1.2994734806|H,-1.295640047,-2.1259176974,-0.2266158949|C, 1.4063448872,0.0002109844,0.3080878764|H,1.7762663863,0.000258499,1.31 83462012|C,0.982315056,1.2062414604,-0.2356521068|H,1.2957040712,2.125 9078849,0.2267535306|H,0.850976646,1.2781058347,-1.2994269154|C,0.9826 627114,-1.2058919261,-0.2356882601|H,0.8512560199,-1.2777360198,-1.299 4534595|H,1.2963135658,-2.1255048453,0.2266479547||Version=IA32W-G03Re vE.01|State=1-A|HF=-231.6193224|RMSD=4.684e-009|RMSF=2.917e-005|Therma l=0.|Dipole=0.000001,-0.0000388,0.0000001|PG=C01 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 22:40:46 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Cope Rearrangement\Optimising transition states\Chair TS HF2b.chk Charge = 0 Multiplicity = 1 C,0,-1.4063441767,-0.0002379249,-0.3080847736 H,0,-1.7762650095,-0.0003205654,-1.3183433048 C,0,-0.9826949736,1.2059332639,0.2356388823 H,0,-1.2963745671,2.1254942796,-0.2267792983 H,0,-0.851381103,1.2778535208,1.2994129116 C,0,-0.9822800736,-1.2061991896,0.235707376 H,0,-0.8508499733,-1.2779863791,1.2994734806 H,0,-1.295640047,-2.1259176974,-0.2266158949 C,0,1.4063448872,0.0002109844,0.3080878764 H,0,1.7762663863,0.000258499,1.3183462012 C,0,0.982315056,1.2062414604,-0.2356521068 H,0,1.2957040712,2.1259078849,0.2267535306 H,0,0.850976646,1.2781058347,-1.2994269154 C,0,0.9826627114,-1.2058919261,-0.2356882601 H,0,0.8512560199,-1.2777360198,-1.2994534595 H,0,1.2963135658,-2.1255048453,0.2266479547 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7771 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.777 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7771 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.777 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.193 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1946 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4917 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0052 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8794 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8269 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.88 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0068 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.827 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.193 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1946 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4917 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0052 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8795 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8269 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.8801 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.0067 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.827 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0704 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5109 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7468 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8127 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.5168 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.0721 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.8071 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7482 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.0703 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.5109 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.7468 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.8125 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -164.5167 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -18.072 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 35.8071 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -177.7482 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406344 -0.000238 -0.308085 2 1 0 -1.776265 -0.000321 -1.318343 3 6 0 -0.982695 1.205933 0.235639 4 1 0 -1.296375 2.125494 -0.226779 5 1 0 -0.851381 1.277854 1.299413 6 6 0 -0.982280 -1.206199 0.235707 7 1 0 -0.850850 -1.277986 1.299473 8 1 0 -1.295640 -2.125918 -0.226616 9 6 0 1.406345 0.000211 0.308088 10 1 0 1.776266 0.000258 1.318346 11 6 0 0.982315 1.206241 -0.235652 12 1 0 1.295704 2.125908 0.226754 13 1 0 0.850977 1.278106 -1.299427 14 6 0 0.982663 -1.205892 -0.235688 15 1 0 0.851256 -1.277736 -1.299453 16 1 0 1.296314 -2.125505 0.226648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121241 0.000000 4 H 2.130127 2.437395 1.076019 0.000000 5 H 2.127334 3.056434 1.074258 1.801604 0.000000 6 C 1.389202 2.121233 2.412132 3.378273 2.705388 7 H 2.127312 3.056434 2.705362 3.756544 2.555840 8 H 2.130119 2.437423 3.378290 4.251412 3.756566 9 C 2.879390 3.574113 2.677037 3.479598 2.777125 10 H 3.574114 4.424094 3.199652 4.042915 2.921838 11 C 2.677038 3.199653 2.020737 2.457139 2.392487 12 H 3.479600 4.042915 2.457139 2.631457 2.545539 13 H 2.777124 2.921837 2.392486 2.545537 3.106765 14 C 2.676975 3.199567 3.146694 4.036363 3.448078 15 H 2.776972 2.921646 3.447970 4.164724 4.022949 16 H 3.479520 4.042789 4.036390 4.999862 4.164885 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801603 0.000000 9 C 2.676975 2.776970 3.479519 0.000000 10 H 3.199566 2.921644 4.042789 1.075855 0.000000 11 C 3.146694 3.447969 4.036390 1.389231 2.121241 12 H 4.036363 4.164723 4.999863 2.130128 2.437396 13 H 3.448078 4.022947 4.164885 2.127335 3.056434 14 C 2.020696 2.392423 2.457070 1.389202 2.121233 15 H 2.392424 3.106700 2.545497 2.127313 3.056434 16 H 2.457070 2.545497 2.631287 2.130119 2.437423 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074258 1.801604 0.000000 14 C 2.412133 3.378274 2.705388 0.000000 15 H 2.705364 3.756545 2.555842 1.074256 0.000000 16 H 3.378291 4.251413 3.756567 1.076020 1.801603 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 1.412660 -0.000023 0.277694 2 1 0 1.804276 -0.000040 1.279742 3 6 0 0.977195 1.206077 -0.256774 4 1 0 1.300626 2.125691 0.198771 5 1 0 0.822965 1.277969 -1.317469 6 6 0 0.977162 -1.206056 -0.256825 7 1 0 0.822839 -1.277871 -1.317510 8 1 0 1.300563 -2.125721 0.198638 9 6 0 -1.412660 -0.000025 -0.277694 10 1 0 -1.804277 -0.000043 -1.279742 11 6 0 -0.977197 1.206076 0.256774 12 1 0 -1.300629 2.125690 -0.198771 13 1 0 -0.822965 1.277969 1.317469 14 6 0 -0.977161 -1.206057 0.256825 15 1 0 -0.822838 -1.277873 1.317510 16 1 0 -1.300561 -2.125723 -0.198638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911896 4.0329210 2.4715621 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 231.7569725766 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: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\ Module 3\Cope Rearrangement\Optimising transition states\Chair TS HF2b.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) = -231.619322390 A.U. after 1 cycles Convg = 0.1487D-08 -V/T = 2.0017 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 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. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303674 0.407697 0.438439 -0.044494 -0.049728 0.438442 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438439 -0.042371 5.373069 0.387643 0.397084 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471785 -0.024066 0.003388 5 H -0.049728 0.002274 0.397084 -0.024066 0.474368 0.000555 6 C 0.438442 -0.042372 -0.112912 0.003388 0.000555 5.373118 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 8 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387644 9 C -0.052594 0.000010 -0.055757 0.001082 -0.006379 -0.055768 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055757 0.000217 0.093352 -0.010559 -0.020983 -0.018474 12 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000563 0.000187 13 H -0.006379 0.000397 -0.020983 -0.000563 0.000958 0.000461 14 C -0.055768 0.000216 -0.018474 0.000187 0.000461 0.093326 15 H -0.006381 0.000398 0.000461 -0.000011 -0.000005 -0.020987 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 7 8 9 10 11 12 1 C -0.049729 -0.044493 -0.052594 0.000010 -0.055757 0.001082 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000555 0.003388 -0.055757 0.000217 0.093352 -0.010559 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006379 0.000397 -0.020983 -0.000563 6 C 0.397088 0.387644 -0.055768 0.000216 -0.018474 0.000187 7 H 0.474363 -0.024064 -0.006381 0.000398 0.000461 -0.000011 8 H -0.024064 0.471777 0.001082 -0.000016 0.000187 0.000000 9 C -0.006381 0.001082 5.303674 0.407697 0.438439 -0.044494 10 H 0.000398 -0.000016 0.407697 0.468710 -0.042371 -0.002378 11 C 0.000461 0.000187 0.438439 -0.042371 5.373068 0.387643 12 H -0.000011 0.000000 -0.044494 -0.002378 0.387643 0.471785 13 H -0.000005 -0.000011 -0.049728 0.002274 0.397084 -0.024066 14 C -0.020987 -0.010561 0.438442 -0.042372 -0.112912 0.003388 15 H 0.000958 -0.000563 -0.049729 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044493 -0.002378 0.003388 -0.000062 13 14 15 16 1 C -0.006379 -0.055768 -0.006381 0.001082 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020983 -0.018474 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093326 -0.020987 -0.010561 7 H -0.000005 -0.020987 0.000958 -0.000563 8 H -0.000011 -0.010561 -0.000563 -0.000292 9 C -0.049728 0.438442 -0.049729 -0.044493 10 H 0.002274 -0.042372 0.002274 -0.002378 11 C 0.397084 -0.112912 0.000555 0.003388 12 H -0.024066 0.003388 -0.000042 -0.000062 13 H 0.474367 0.000555 0.001855 -0.000042 14 C 0.000555 5.373118 0.397088 0.387644 15 H 0.001855 0.397088 0.474363 -0.024064 16 H -0.000042 0.387644 -0.024064 0.471777 Mulliken atomic charges: 1 1 C -0.225101 2 H 0.207336 3 C -0.433339 4 H 0.218396 5 H 0.223825 6 C -0.433351 7 H 0.223831 8 H 0.218402 9 C -0.225101 10 H 0.207336 11 C -0.433339 12 H 0.218396 13 H 0.223825 14 C -0.433351 15 H 0.223831 16 H 0.218402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017765 2 H 0.000000 3 C 0.008882 4 H 0.000000 5 H 0.000000 6 C 0.008883 7 H 0.000000 8 H 0.000000 9 C -0.017764 10 H 0.000000 11 C 0.008882 12 H 0.000000 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212337 2 H 0.027470 3 C 0.084156 4 H 0.017967 5 H -0.009692 6 C 0.084147 7 H -0.009687 8 H 0.017977 9 C -0.212336 10 H 0.027470 11 C 0.084155 12 H 0.017967 13 H -0.009692 14 C 0.084146 15 H -0.009687 16 H 0.017977 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184867 2 H 0.000000 3 C 0.092431 4 H 0.000000 5 H 0.000000 6 C 0.092437 7 H 0.000000 8 H 0.000000 9 C -0.184866 10 H 0.000000 11 C 0.092431 12 H 0.000000 13 H 0.000000 14 C 0.092436 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7225 YYYY= -308.1909 ZZZZ= -86.4995 XXXY= 0.0000 XXXZ= 13.2388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0288 ZZXY= 0.0000 N-N= 2.317569725766D+02 E-N=-1.001854728776D+03 KE= 2.312267060983D+02 Exact polarizability: 64.161 0.000 70.941 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7581 -4.0049 -2.7720 -0.0008 -0.0006 -0.0003 Low frequencies --- 5.8435 209.5294 395.8790 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397813 2.5555970 0.4524095 Diagonal vibrational hyperpolarizability: -0.0001774 0.0054739 -0.0000253 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 -- -817.7581 209.5294 395.8790 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8953 0.0574 0.6246 IR Inten -- 5.8463 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9385 Depolar (P) -- 0.2853 0.6631 0.3828 Depolar (U) -- 0.4440 0.7974 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1685 422.1412 497.2021 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2312 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1348 574.6883 876.2684 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2871 0.0000 171.5896 Raman Activ -- 0.0000 36.1901 0.0000 Depolar (P) -- 0.7500 0.7495 0.7312 Depolar (U) -- 0.8571 0.8568 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.7719 905.3115 909.7470 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1375 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5846 0.7500 Depolar (U) -- 0.8386 0.7379 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1941 1087.3476 1097.2650 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5007 0.0000 38.4791 Raman Activ -- 0.0000 36.3422 0.0000 Depolar (P) -- 0.2204 0.1283 0.7496 Depolar (U) -- 0.3611 0.2275 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5126 1135.4936 1137.3092 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7819 IR Inten -- 0.0000 4.2564 2.7711 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.1360 Depolar (U) -- 0.8571 0.8569 0.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.10 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.26 0.10 0.24 0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.10 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.10 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1165.0242 1221.9487 1247.3391 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9487 12.5534 7.7242 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1049 1367.9019 1391.6114 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2080 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8772 Depolar (P) -- 0.7499 0.3451 0.2105 Depolar (U) -- 0.8571 0.5132 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9081 1414.4676 1575.2741 Red. masses -- 1.3652 1.9618 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1764 4.9143 Raman Activ -- 26.1146 0.0014 0.0000 Depolar (P) -- 0.7500 0.7500 0.1778 Depolar (U) -- 0.8571 0.8571 0.3020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9764 1677.7406 1679.4860 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5098 Raman Activ -- 18.3176 0.0002 0.0000 Depolar (P) -- 0.7500 0.7498 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7304 1732.1118 3298.9760 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9857 Raman Activ -- 18.7558 3.3457 0.0012 Depolar (P) -- 0.7470 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 6 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 34 35 36 A A A Frequencies -- 3299.4422 3303.8045 3305.8134 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0004 0.0001 42.2007 Raman Activ -- 48.7057 150.1289 0.0002 Depolar (P) -- 0.7500 0.2654 0.5427 Depolar (U) -- 0.8571 0.4194 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 4 1 0.11 0.32 0.17 0.10 0.30 0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 8 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 0.11 -0.32 0.17 -0.10 0.30 -0.15 0.11 -0.31 0.16 13 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 16 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8164 3319.3765 3372.3003 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5552 0.0000 6.2258 Raman Activ -- 0.0000 319.1285 0.0001 Depolar (P) -- 0.5992 0.1424 0.5243 Depolar (U) -- 0.7494 0.2494 0.6879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3377.9417 3378.2926 3382.8244 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0000 43.3188 Raman Activ -- 124.6582 93.1512 0.0001 Depolar (P) -- 0.6440 0.7500 0.7496 Depolar (U) -- 0.7835 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 8 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 16 1 -0.09 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 393.08793 447.50225 730.20267 X 0.99990 0.00000 0.01382 Y 0.00000 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03292 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.2 (Joules/Mol) 95.77155 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.58 603.09 607.37 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.48 4747.16 4753.43 4756.32 4772.15 4775.84 4851.98 4860.10 4860.60 4867.12 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814411D-57 -57.089157 -131.452641 Total V=0 0.129360D+14 13.111800 30.191035 Vib (Bot) 0.217188D-69 -69.663164 -160.405364 Vib (Bot) 1 0.948095D+00 -0.023148 -0.053301 Vib (Bot) 2 0.451583D+00 -0.345262 -0.794996 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869490 Vib (Bot) 4 0.415268D+00 -0.381672 -0.878832 Vib (Bot) 5 0.331376D+00 -0.479679 -1.104502 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192887 Vib (Bot) 7 0.266565D+00 -0.574196 -1.322136 Vib (V=0) 0.344978D+01 0.537792 1.238312 Vib (V=0) 1 0.157186D+01 0.196414 0.452259 Vib (V=0) 2 0.117374D+01 0.069572 0.160196 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.114996D+01 0.060683 0.139727 Vib (V=0) 5 0.109984D+01 0.041330 0.095166 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108211 11.762089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054749 0.000018770 -0.000002011 2 1 -0.000004313 -0.000001512 0.000007525 3 6 0.000018630 0.000068927 -0.000027335 4 1 -0.000006810 -0.000011191 0.000030933 5 1 -0.000003992 0.000000125 -0.000018269 6 6 0.000016226 -0.000086879 -0.000019654 7 1 -0.000007935 -0.000000730 -0.000016307 8 1 -0.000008486 0.000012539 0.000030828 9 6 -0.000054582 0.000018902 0.000001698 10 1 0.000004262 -0.000001460 -0.000007543 11 6 -0.000018853 0.000068434 0.000027499 12 1 0.000006797 -0.000011249 -0.000030917 13 1 0.000004149 0.000000106 0.000018290 14 6 -0.000016204 -0.000086743 0.000019735 15 1 0.000007898 -0.000000627 0.000016342 16 1 0.000008465 0.000012589 -0.000030813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086879 RMS 0.000029169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059972 RMS 0.000022796 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13945 0.13944 0.13743 -0.05202 R6 R7 R8 R9 R10 1 -0.13745 0.05201 -0.01564 -0.01127 0.13743 R11 R12 R13 R14 R15 1 0.37805 0.19670 0.09500 0.19670 -0.05202 R16 R17 R18 R19 R20 1 0.09500 0.01127 0.01563 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.09499 -0.19668 0.05201 -0.09499 -0.19668 R26 R27 R28 R29 R30 1 0.00000 -0.13945 0.13944 -0.01564 -0.01127 R31 R32 A1 A2 A3 1 0.01127 0.01563 0.02053 -0.02054 0.00000 A4 A5 A6 A7 A8 1 0.06342 0.06773 0.01759 -0.06772 -0.06341 A9 A10 A11 A12 A13 1 -0.01758 0.02053 -0.02054 0.00000 0.06342 A14 A15 A16 A17 A18 1 0.06773 0.01759 -0.06772 -0.06341 -0.01758 D1 D2 D3 D4 D5 1 -0.16214 0.11639 -0.16622 0.11230 0.11638 D6 D7 D8 D9 D10 1 -0.16216 0.11230 -0.16623 -0.16214 0.11639 D11 D12 D13 D14 D15 1 -0.16622 0.11230 0.11638 -0.16216 0.11230 D16 1 -0.16623 Angle between quadratic step and forces= 61.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016705 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 0.00005 0.00000 0.00007 0.00007 2.62534 R3 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R4 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R5 5.24800 0.00001 0.00000 -0.00047 -0.00047 5.24753 R6 5.05875 -0.00001 0.00000 -0.00041 -0.00041 5.05834 R7 5.24772 0.00001 0.00000 -0.00019 -0.00019 5.24753 R8 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R9 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R10 5.05887 -0.00002 0.00000 -0.00052 -0.00052 5.05834 R11 3.81864 -0.00002 0.00000 -0.00058 -0.00058 3.81806 R12 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R13 4.52114 -0.00001 0.00000 -0.00044 -0.00044 4.52070 R14 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R15 5.24801 0.00001 0.00000 -0.00048 -0.00048 5.24753 R16 4.52115 -0.00001 0.00000 -0.00045 -0.00045 4.52070 R17 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R18 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R19 5.05875 -0.00001 0.00000 -0.00041 -0.00041 5.05834 R20 3.81856 -0.00002 0.00000 -0.00050 -0.00050 3.81806 R21 4.52103 -0.00001 0.00000 -0.00033 -0.00033 4.52070 R22 4.64319 0.00001 0.00000 0.00012 0.00012 4.64331 R23 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R24 4.52102 -0.00001 0.00000 -0.00032 -0.00032 4.52070 R25 4.64319 0.00001 0.00000 0.00012 0.00012 4.64331 R26 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R27 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R28 2.62521 0.00006 0.00000 0.00012 0.00012 2.62534 R29 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R30 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A2 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A3 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A4 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A5 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A8 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A9 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A11 2.06288 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A12 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A13 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A14 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A17 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A18 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D2 2.87126 -0.00001 0.00000 -0.00022 -0.00022 2.87103 D3 3.10227 0.00003 0.00000 0.00042 0.00042 3.10268 D4 -0.62505 0.00001 0.00000 0.00002 0.00002 -0.62503 D5 -2.87136 0.00001 0.00000 0.00033 0.00033 -2.87103 D6 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D7 0.62495 -0.00002 0.00000 0.00008 0.00008 0.62503 D8 -3.10229 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 D9 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D10 2.87126 -0.00001 0.00000 -0.00022 -0.00022 2.87103 D11 3.10227 0.00003 0.00000 0.00042 0.00042 3.10268 D12 -0.62505 0.00001 0.00000 0.00002 0.00002 -0.62503 D13 -2.87136 0.00001 0.00000 0.00032 0.00032 -2.87103 D14 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D15 0.62495 -0.00002 0.00000 0.00008 0.00008 0.62503 D16 -3.10229 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-8.719644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.193 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4917 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0052 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.88 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.827 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.193 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1946 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4917 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0052 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8795 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8269 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8801 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0067 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0704 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5109 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7468 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8127 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5168 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0721 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8071 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7482 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0703 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5109 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7468 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8125 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.5167 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.072 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.8071 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 22:41:03 2010.