Entering Link 1 = C:\G03W\l1.exe PID= 3872. 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 22-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\chairredundantst2.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/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=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ----------------------- Chair Redundant Stage 2 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07585 B2 1.34515 B3 1.0741 B4 1.071 B5 1.4298 B6 1.07594 B7 1.07568 B8 2.67243 B9 2.30639 B10 1.34497 B11 1.07095 B12 1.07587 B13 1.42965 B14 1.07593 B15 1.07559 A1 119.01097 A2 121.25229 A3 121.26172 A4 121.89679 A5 117.79766 A6 117.30065 A7 121.40164 A8 97.95573 A9 97.95316 A10 87.59796 A11 119.00038 A12 121.90681 A13 117.77839 A14 117.29263 D1 9.06979 D2 172.9061 D3 -22.41262 D4 175.06134 D5 34.01153 D6 68.55322 D7 69.60498 D8 -54.57274 D9 66.67857 D10 -95.08204 D11 69.61796 D12 175.06047 D13 34.01017 The following ModRedundant input section has been read: B 3 10 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3452 estimate D2E/DX2 ! ! R3 R(1,6) 1.4298 estimate D2E/DX2 ! ! R4 R(3,4) 1.0741 estimate D2E/DX2 ! ! R5 R(3,5) 1.071 estimate D2E/DX2 ! ! R6 R(3,10) 2.3064 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,12) 2.5019 estimate D2E/DX2 ! ! R8 R(5,10) 2.5018 estimate D2E/DX2 ! ! R9 R(6,7) 1.0759 estimate D2E/DX2 ! ! R10 R(6,8) 1.0757 estimate D2E/DX2 ! ! R11 R(6,14) 2.0511 calc D2E/DXDY, step= 0.0026 ! ! R12 R(6,15) 2.5154 estimate D2E/DX2 ! ! R13 R(6,16) 2.4721 estimate D2E/DX2 ! ! R14 R(7,14) 2.5154 estimate D2E/DX2 ! ! R15 R(8,14) 2.4719 estimate D2E/DX2 ! ! R16 R(9,10) 1.074 estimate D2E/DX2 ! ! R17 R(10,11) 1.345 estimate D2E/DX2 ! ! R18 R(10,12) 1.0709 estimate D2E/DX2 ! ! R19 R(11,13) 1.0759 estimate D2E/DX2 ! ! R20 R(11,14) 1.4297 estimate D2E/DX2 ! ! R21 R(14,15) 1.0759 estimate D2E/DX2 ! ! R22 R(14,16) 1.0756 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.011 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.3766 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.8968 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.2523 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.2617 estimate D2E/DX2 ! ! A6 A(4,3,5) 115.6355 estimate D2E/DX2 ! ! A7 A(1,6,7) 117.7977 estimate D2E/DX2 ! ! A8 A(1,6,8) 117.3006 estimate D2E/DX2 ! ! A9 A(7,6,8) 113.4171 estimate D2E/DX2 ! ! A10 A(9,10,11) 121.2152 estimate D2E/DX2 ! ! A11 A(9,10,12) 115.6608 estimate D2E/DX2 ! ! A12 A(11,10,12) 121.2753 estimate D2E/DX2 ! ! A13 A(10,11,13) 119.0004 estimate D2E/DX2 ! ! A14 A(10,11,14) 121.9068 estimate D2E/DX2 ! ! A15 A(13,11,14) 117.3814 estimate D2E/DX2 ! ! A16 A(11,14,15) 117.7784 estimate D2E/DX2 ! ! A17 A(11,14,16) 117.2926 estimate D2E/DX2 ! ! A18 A(15,14,16) 113.439 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 9.0698 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 172.9061 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 173.7511 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -22.4126 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -20.0193 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -161.0692 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 175.0613 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 34.0115 estimate D2E/DX2 ! ! D9 D(9,10,11,13) 9.0445 estimate D2E/DX2 ! ! D10 D(9,10,11,14) 173.7445 estimate D2E/DX2 ! ! D11 D(12,10,11,13) 172.8923 estimate D2E/DX2 ! ! D12 D(12,10,11,14) -22.4077 estimate D2E/DX2 ! ! D13 D(10,11,14,15) 175.0605 estimate D2E/DX2 ! ! D14 D(10,11,14,16) 34.0102 estimate D2E/DX2 ! ! D15 D(13,11,14,15) -20.004 estimate D2E/DX2 ! ! D16 D(13,11,14,16) -161.0543 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075848 3 6 0 1.176374 0.000000 -0.652369 4 1 0 2.103463 -0.144749 -0.129639 5 1 0 1.221834 -0.113060 -1.716416 6 6 0 -1.228499 0.320699 -0.657477 7 1 0 -2.139807 0.221846 -0.094093 8 1 0 -1.328451 0.026291 -1.687245 9 1 0 2.275997 2.267980 -1.540613 10 6 0 1.357524 2.275235 -0.983937 11 6 0 0.174463 2.469227 -1.593591 12 1 0 1.459258 2.376298 0.077366 13 1 0 0.136069 2.472440 -2.668773 14 6 0 -1.065506 2.351863 -0.891728 15 1 0 -1.967740 2.599967 -1.422801 16 1 0 -1.078967 2.655827 0.139934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.345155 2.090596 0.000000 4 H 2.112419 2.428725 1.074101 0.000000 5 H 2.109916 3.049983 1.071001 1.815526 0.000000 6 C 1.429802 2.148597 2.426167 3.405469 2.704372 7 H 2.153333 2.448827 3.370155 4.259225 3.747629 8 H 2.147619 3.065967 2.710315 3.772721 2.554256 9 H 3.563339 4.143641 2.672430 2.800335 2.609889 10 C 2.826252 3.355932 2.306393 2.672559 2.501778 11 C 2.943986 3.640525 2.826094 3.563294 2.789316 12 H 2.789662 2.961958 2.501865 2.610274 3.077487 13 H 3.640580 4.489283 3.355753 4.143370 2.961534 14 C 2.731619 3.246216 3.258002 4.105632 3.462352 15 H 3.557554 4.107928 4.151969 5.077443 4.197632 16 H 2.870047 3.015547 3.573196 4.247794 4.050489 6 7 8 9 10 6 C 0.000000 7 H 1.075944 0.000000 8 H 1.075681 1.798521 0.000000 9 H 4.105280 5.077244 4.247200 0.000000 10 C 3.257960 4.152054 3.573073 1.074026 0.000000 11 C 2.731444 3.557396 2.869749 2.111812 1.344970 12 H 3.462588 4.198134 4.050642 1.815668 1.070946 13 H 3.246128 4.107769 3.015271 2.427723 2.090339 14 C 2.051114 2.515416 2.471896 3.404956 2.425994 15 H 2.515405 2.729566 2.665038 4.258333 3.369783 16 H 2.472054 2.665411 3.211742 3.772326 2.710060 11 12 13 14 15 11 C 0.000000 12 H 2.109841 0.000000 13 H 1.075871 3.049811 0.000000 14 C 1.429653 2.704472 2.148536 0.000000 15 H 2.152974 3.747645 2.448413 1.075928 0.000000 16 H 2.147328 2.554336 3.065743 1.075595 1.798660 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 -1.441370 -0.018361 0.299199 2 1 0 -1.827779 0.001007 1.303072 3 6 0 -1.124644 -1.202330 -0.255187 4 1 0 -1.382149 -2.128602 0.223774 5 1 0 -0.844507 -1.276052 -1.286270 6 6 0 -0.992839 1.220254 -0.256666 7 1 0 -1.351030 2.130388 0.191677 8 1 0 -0.903970 1.277184 -1.327157 9 1 0 1.382096 -2.128173 -0.224362 10 6 0 1.124560 -1.202324 0.255233 11 6 0 1.441180 -0.018511 -0.299099 12 1 0 0.844556 -1.276309 1.286276 13 1 0 1.827650 0.000655 -1.302978 14 6 0 0.992998 1.220100 0.256675 15 1 0 1.351427 2.129927 -0.192061 16 1 0 0.904397 1.277000 1.327103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513272 3.6890687 2.3341311 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 227.8622556407 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) = -231.623872276 A.U. after 12 cycles Convg = 0.5077D-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 -- -11.17704 -11.17661 -11.16179 -11.16097 -11.15391 Alpha occ. eigenvalues -- -11.15385 -1.08971 -1.03849 -0.94272 -0.87737 Alpha occ. eigenvalues -- -0.75835 -0.74687 -0.65266 -0.63552 -0.60237 Alpha occ. eigenvalues -- -0.57752 -0.52934 -0.51584 -0.49796 -0.49658 Alpha occ. eigenvalues -- -0.47744 -0.31503 -0.30612 Alpha virt. eigenvalues -- 0.16933 0.17145 0.28238 0.28842 0.31317 Alpha virt. eigenvalues -- 0.32331 0.32742 0.33030 0.37652 0.38137 Alpha virt. eigenvalues -- 0.38599 0.38728 0.41363 0.53145 0.53630 Alpha virt. eigenvalues -- 0.58233 0.58628 0.87053 0.87166 0.89930 Alpha virt. eigenvalues -- 0.93715 0.97958 1.00141 1.05632 1.06259 Alpha virt. eigenvalues -- 1.06699 1.08115 1.13191 1.13267 1.18242 Alpha virt. eigenvalues -- 1.24413 1.29093 1.30368 1.32506 1.33998 Alpha virt. eigenvalues -- 1.34843 1.38183 1.40249 1.41034 1.43766 Alpha virt. eigenvalues -- 1.45983 1.50248 1.60768 1.63849 1.66243 Alpha virt. eigenvalues -- 1.76154 1.88955 1.96755 2.24424 2.25972 Alpha virt. eigenvalues -- 2.65372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282182 0.405666 0.502822 -0.048150 -0.052481 0.366661 2 H 0.405666 0.463562 -0.042516 -0.002202 0.002240 -0.039038 3 C 0.502822 -0.042516 5.302326 0.392111 0.401840 -0.104200 4 H -0.048150 -0.002202 0.392111 0.468340 -0.023324 0.002903 5 H -0.052481 0.002240 0.401840 -0.023324 0.462572 -0.000167 6 C 0.366661 -0.039038 -0.104200 0.002903 -0.000167 5.311724 7 H -0.043853 -0.002140 0.003201 -0.000057 -0.000009 0.385682 8 H -0.050312 0.002119 0.000882 -0.000017 0.001775 0.391149 9 H 0.000451 -0.000005 -0.001967 -0.000092 -0.000280 0.000066 10 C -0.029746 -0.000041 0.005746 -0.001966 -0.009014 -0.013986 11 C -0.033672 0.000020 -0.029760 0.000451 -0.004390 -0.047509 12 H -0.004388 0.000279 -0.009009 -0.000281 0.000511 0.000273 13 H 0.000020 0.000003 -0.000041 -0.000005 0.000279 0.000476 14 C -0.047490 0.000476 -0.013984 0.000066 0.000273 0.196185 15 H 0.000872 -0.000012 0.000134 0.000000 -0.000006 -0.013157 16 H -0.002679 0.000251 0.000337 -0.000004 0.000004 -0.016980 7 8 9 10 11 12 1 C -0.043853 -0.050312 0.000451 -0.029746 -0.033672 -0.004388 2 H -0.002140 0.002119 -0.000005 -0.000041 0.000020 0.000279 3 C 0.003201 0.000882 -0.001967 0.005746 -0.029760 -0.009009 4 H -0.000057 -0.000017 -0.000092 -0.001966 0.000451 -0.000281 5 H -0.000009 0.001775 -0.000280 -0.009014 -0.004390 0.000511 6 C 0.385682 0.391149 0.000066 -0.013986 -0.047509 0.000273 7 H 0.480282 -0.024227 0.000000 0.000134 0.000872 -0.000006 8 H -0.024227 0.480411 -0.000004 0.000338 -0.002681 0.000004 9 H 0.000000 -0.000004 0.468364 0.392154 -0.048240 -0.023294 10 C 0.000134 0.000338 0.392154 5.302413 0.502779 0.401861 11 C 0.000872 -0.002681 -0.048240 0.502779 5.282364 -0.052469 12 H -0.000006 0.000004 -0.023294 0.401861 -0.052469 0.462476 13 H -0.000012 0.000251 -0.002209 -0.042548 0.405702 0.002241 14 C -0.013155 -0.016992 0.002909 -0.104228 0.366582 -0.000165 15 H 0.000078 -0.000174 -0.000057 0.003205 -0.043897 -0.000009 16 H -0.000175 0.000699 -0.000017 0.000882 -0.050346 0.001775 13 14 15 16 1 C 0.000020 -0.047490 0.000872 -0.002679 2 H 0.000003 0.000476 -0.000012 0.000251 3 C -0.000041 -0.013984 0.000134 0.000337 4 H -0.000005 0.000066 0.000000 -0.000004 5 H 0.000279 0.000273 -0.000006 0.000004 6 C 0.000476 0.196185 -0.013157 -0.016980 7 H -0.000012 -0.013155 0.000078 -0.000175 8 H 0.000251 -0.016992 -0.000174 0.000699 9 H -0.002209 0.002909 -0.000057 -0.000017 10 C -0.042548 -0.104228 0.003205 0.000882 11 C 0.405702 0.366582 -0.043897 -0.050346 12 H 0.002241 -0.000165 -0.000009 0.001775 13 H 0.463575 -0.039035 -0.002143 0.002120 14 C -0.039035 5.311802 0.385699 0.391181 15 H -0.002143 0.385699 0.480293 -0.024202 16 H 0.002120 0.391181 -0.024202 0.480356 Mulliken atomic charges: 1 1 C -0.245904 2 H 0.211337 3 C -0.407924 4 H 0.212228 5 H 0.220176 6 C -0.420083 7 H 0.213383 8 H 0.216779 9 H 0.212222 10 C -0.407983 11 C -0.245807 12 H 0.220200 13 H 0.211327 14 C -0.420123 15 H 0.213376 16 H 0.216797 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034567 2 H 0.000000 3 C 0.024479 4 H 0.000000 5 H 0.000000 6 C 0.010078 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.024439 11 C -0.034480 12 H 0.000000 13 H 0.000000 14 C 0.010050 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 593.9000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0189 Z= -0.0002 Tot= 0.0189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8508 YY= -35.8087 ZZ= -36.7728 XY= 0.0006 XZ= -2.0415 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0400 YY= 3.0021 ZZ= 2.0379 XY= 0.0006 XZ= -2.0415 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0065 YYY= -1.8510 ZZZ= 0.0015 XYY= -0.0026 XXY= 1.6342 XXZ= 0.0005 XZZ= 0.0024 YZZ= -0.1741 YYZ= -0.0026 XYZ= 0.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.2511 YYYY= -310.4193 ZZZZ= -87.1029 XXXY= 0.0033 XXXZ= -14.2958 YYYX= 0.0047 YYYZ= -0.0002 ZZZX= -2.9284 ZZZY= -0.0003 XXYY= -116.3698 XXZZ= -78.4998 YYZZ= -69.1916 XXYZ= 0.0019 YYXZ= -4.1477 ZZXY= -0.0014 N-N= 2.278622556407D+02 E-N=-9.940041105102D+02 KE= 2.311199427981D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038041 -0.000000746 -0.000068234 2 1 0.000009551 -0.000014367 0.000007374 3 6 -0.001301432 -0.015752700 0.002269543 4 1 -0.000083154 0.000003036 0.000023002 5 1 -0.000008800 -0.000006725 0.000009681 6 6 0.003316587 0.040646801 -0.004723903 7 1 -0.000010305 -0.000006171 0.000027845 8 1 0.000038083 -0.000026925 0.000062670 9 1 0.000011021 0.000013955 0.000016040 10 6 0.001334975 0.015719583 -0.002266617 11 6 -0.000045529 0.000048949 -0.000068944 12 1 0.000009357 0.000006886 0.000023065 13 1 -0.000006243 0.000000646 0.000005476 14 6 -0.003255462 -0.040672050 0.004674501 15 1 -0.000047707 0.000011948 0.000012129 16 1 0.000001018 0.000027880 -0.000003627 ------------------------------------------------------------------- Cartesian Forces: Max 0.040672050 RMS 0.008992119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016547947 RMS 0.003998928 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00228340 RMS(Int)= 0.00004960 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00004957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000643 -0.001049 0.000665 2 1 0 -0.001945 -0.001785 1.076511 3 6 0 1.176521 -0.001038 -0.650275 4 1 0 2.102921 -0.146482 -0.126517 5 1 0 1.223232 -0.113395 -1.714341 6 6 0 -1.228241 0.320535 -0.658068 7 1 0 -2.140262 0.221547 -0.095804 8 1 0 -1.327055 0.026823 -1.688159 9 1 0 2.275633 2.269789 -1.543718 10 6 0 1.357764 2.276242 -0.986038 11 6 0 0.173977 2.470369 -1.594236 12 1 0 1.460616 2.376406 0.075241 13 1 0 0.134420 2.474521 -2.669372 14 6 0 -1.065203 2.351980 -0.891147 15 1 0 -1.968079 2.600332 -1.421075 16 1 0 -1.077645 2.655072 0.140800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.345153 2.090591 0.000000 4 H 2.112417 2.428718 1.074101 0.000000 5 H 2.109914 3.049979 1.071002 1.815526 0.000000 6 C 1.429805 2.148594 2.426180 3.405479 2.704390 7 H 2.153329 2.448796 3.370167 4.259224 3.747657 8 H 2.147620 3.065965 2.710327 3.772730 2.554272 9 H 3.566967 4.148856 2.676368 2.806537 2.610790 10 C 2.829294 3.360405 2.309024 2.676495 2.501777 11 C 2.946541 3.643540 2.829136 3.566922 2.791272 12 H 2.791618 2.966044 2.501865 2.611173 3.075397 13 H 3.643595 4.492475 3.360227 4.148586 2.965621 14 C 2.732282 3.246908 3.258841 4.106578 3.463042 15 H 3.557995 4.107874 4.153284 5.078770 4.199379 16 H 2.869590 3.015224 3.572392 4.246900 4.049690 6 7 8 9 10 6 C 0.000000 7 H 1.075974 0.000000 8 H 1.075695 1.798560 0.000000 9 H 4.106227 5.078570 4.246307 0.000000 10 C 3.258800 4.153369 3.572270 1.074026 0.000000 11 C 2.732108 3.557836 2.869292 2.111810 1.344968 12 H 3.463279 4.199881 4.049843 1.815668 1.070946 13 H 3.246821 4.107715 3.014948 2.427717 2.090334 14 C 2.051263 2.515366 2.471872 3.404966 2.426007 15 H 2.515355 2.728481 2.665557 4.258332 3.369795 16 H 2.472030 2.665929 3.211695 3.772336 2.710072 11 12 13 14 15 11 C 0.000000 12 H 2.109839 0.000000 13 H 1.075871 3.049807 0.000000 14 C 1.429657 2.704490 2.148533 0.000000 15 H 2.152970 3.747673 2.448382 1.075958 0.000000 16 H 2.147329 2.554353 3.065740 1.075608 1.798700 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 -1.442775 -0.017816 0.298712 2 1 0 -1.830450 0.002788 1.302073 3 6 0 -1.126227 -1.202545 -0.254145 4 1 0 -1.385028 -2.128169 0.225369 5 1 0 -0.844838 -1.277455 -1.284801 6 6 0 -0.992637 1.219952 -0.257748 7 1 0 -1.350821 2.130764 0.189294 8 1 0 -0.902404 1.275800 -1.328196 9 1 0 1.384982 -2.127737 -0.225957 10 6 0 1.126146 -1.202536 0.254190 11 6 0 1.442585 -0.017963 -0.298613 12 1 0 0.844890 -1.277711 1.284807 13 1 0 1.830321 0.002441 -1.301979 14 6 0 0.992793 1.219800 0.257757 15 1 0 1.351213 2.130307 -0.189678 16 1 0 0.902827 1.275617 1.328142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521593 3.6839811 2.3320068 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 227.8120581741 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) = -231.623938966 A.U. after 9 cycles Convg = 0.7002D-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 0.000319134 0.000218642 -0.000108043 2 1 0.000006740 -0.000018338 0.000009169 3 6 -0.001406840 -0.015852736 0.002214921 4 1 -0.000076188 0.000063532 0.000025049 5 1 -0.000012629 -0.000002751 0.000020444 6 6 0.003151555 0.040817938 -0.004810944 7 1 0.000005206 -0.000025351 0.000011945 8 1 0.000034358 -0.000046881 0.000081075 9 1 0.000007963 -0.000046907 0.000013840 10 6 0.001249319 0.015835400 -0.002208756 11 6 0.000197030 -0.000213483 -0.000038423 12 1 0.000004576 0.000003597 0.000012455 13 1 -0.000008410 0.000005004 0.000003777 14 6 -0.003443142 -0.040814087 0.004767968 15 1 -0.000028677 0.000028253 0.000027456 16 1 0.000000004 0.000048167 -0.000021933 ------------------------------------------------------------------- Cartesian Forces: Max 0.040817938 RMS 0.009031462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016705671 RMS 0.003996143 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043015 RMS(Int)= 0.00050656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00050656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000045 0.000443 -0.000262 2 1 0 -0.000232 0.000522 1.075585 3 6 0 1.176455 0.000070 -0.652364 4 1 0 2.103394 -0.144825 -0.129409 5 1 0 1.222120 -0.113161 -1.716385 6 6 0 -1.228489 0.321220 -0.657874 7 1 0 -2.139868 0.221763 -0.094126 8 1 0 -1.328334 0.026290 -1.687651 9 1 0 2.275934 2.268068 -1.540840 10 6 0 1.357592 2.275153 -0.983945 11 6 0 0.174356 2.468797 -1.593326 12 1 0 1.459555 2.376351 0.077325 13 1 0 0.135765 2.471963 -2.668501 14 6 0 -1.065567 2.351345 -0.891330 15 1 0 -1.967786 2.600059 -1.422765 16 1 0 -1.078837 2.655808 0.140336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.345135 2.090550 0.000000 4 H 2.112401 2.428658 1.074101 0.000000 5 H 2.109898 3.049945 1.071003 1.815528 0.000000 6 C 1.429835 2.148568 2.426299 3.405572 2.704555 7 H 2.153285 2.448513 3.370279 4.259215 3.747914 8 H 2.147627 3.065941 2.710438 3.772818 2.554425 9 H 3.563086 4.143473 2.672463 2.800707 2.609902 10 C 2.825795 3.355488 2.306244 2.672592 2.501772 11 C 2.942965 3.639499 2.825638 3.563041 2.789168 12 H 2.789514 2.961767 2.501860 2.610287 3.077570 13 H 3.639554 4.488284 3.355309 4.143203 2.961344 14 C 2.730583 3.245006 3.257647 4.105327 3.462372 15 H 3.557179 4.107385 4.152073 5.077565 4.198008 16 H 2.869586 3.014734 3.573186 4.247693 4.050802 6 7 8 9 10 6 C 0.000000 7 H 1.076250 0.000000 8 H 1.075823 1.798922 0.000000 9 H 4.104976 5.077366 4.247101 0.000000 10 C 3.257606 4.152158 3.573064 1.074026 0.000000 11 C 2.730409 3.557021 2.869288 2.111794 1.344951 12 H 3.462609 4.198510 4.050956 1.815670 1.070948 13 H 3.244920 4.107226 3.014459 2.427656 2.090293 14 C 2.049989 2.514911 2.471650 3.405059 2.426126 15 H 2.514900 2.729685 2.665211 4.258323 3.369906 16 H 2.471808 2.665583 3.212188 3.772423 2.710183 11 12 13 14 15 11 C 0.000000 12 H 2.109824 0.000000 13 H 1.075871 3.049773 0.000000 14 C 1.429686 2.704655 2.148507 0.000000 15 H 2.152926 3.747930 2.448099 1.076234 0.000000 16 H 2.147335 2.554505 3.065717 1.075736 1.799062 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 -1.440842 -0.018291 0.299231 2 1 0 -1.827106 0.001269 1.303156 3 6 0 -1.124596 -1.202411 -0.255059 4 1 0 -1.382287 -2.128543 0.224074 5 1 0 -0.844699 -1.276351 -1.286194 6 6 0 -0.992233 1.220274 -0.256767 7 1 0 -1.351085 2.130435 0.191727 8 1 0 -0.903929 1.277054 -1.327455 9 1 0 1.382237 -2.128112 -0.224662 10 6 0 1.124513 -1.202404 0.255105 11 6 0 1.440652 -0.018440 -0.299131 12 1 0 0.844749 -1.276607 1.286199 13 1 0 1.826977 0.000919 -1.303062 14 6 0 0.992390 1.220121 0.256776 15 1 0 1.351479 2.129975 -0.192110 16 1 0 0.904354 1.276870 1.327401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509731 3.6909367 2.3348308 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 227.8781999028 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) = -231.623954756 A.U. after 10 cycles Convg = 0.2687D-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 0.000166906 -0.000105979 -0.000020217 2 1 0.000011926 -0.000012112 0.000009985 3 6 -0.001380892 -0.015827128 0.002308943 4 1 -0.000082120 0.000014080 0.000025255 5 1 -0.000004897 0.000005647 0.000008387 6 6 0.003107062 0.040649650 -0.004660128 7 1 0.000152028 0.000023915 -0.000119070 8 1 0.000024510 0.000022928 0.000153151 9 1 0.000010159 0.000002922 0.000013763 10 6 0.001267392 0.015806140 -0.002303344 11 6 0.000096982 0.000131745 -0.000121852 12 1 0.000011236 -0.000005965 0.000024218 13 1 -0.000004355 -0.000001967 0.000002789 14 6 -0.003464843 -0.040640338 0.004618347 15 1 0.000112665 -0.000044688 0.000153304 16 1 -0.000023757 -0.000018849 -0.000093532 ------------------------------------------------------------------- Cartesian Forces: Max 0.040649650 RMS 0.008994696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016441961 RMS 0.003990308 Search for a saddle point. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03718 -0.02021 0.01781 0.01783 0.02034 Eigenvalues --- 0.02109 0.02275 0.02332 0.02398 0.02605 Eigenvalues --- 0.02737 0.02782 0.02948 0.03253 0.03892 Eigenvalues --- 0.13008 0.14972 0.15708 0.15746 0.15812 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16290 0.21979 0.23696 0.33534 0.34243 Eigenvalues --- 0.36491 0.36498 0.36501 0.36658 0.36717 Eigenvalues --- 0.36726 0.36957 0.37311 0.41018 0.42148 Eigenvalues --- 0.56062 0.565301000.000001000.000001000.00000 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 0.00146 -0.04823 0.08183 -0.00016 -0.01699 R6 R7 R8 R9 R10 1 0.56790 0.25869 0.25844 0.00899 0.00802 R11 R12 R13 R14 R15 1 -0.29950 -0.16616 -0.12575 -0.16672 -0.12588 R16 R17 R18 R19 R20 1 -0.00016 -0.04822 -0.01701 0.00146 0.08177 R21 R22 A1 A2 A3 1 0.00895 0.00801 -0.00681 -0.01002 0.03548 A4 A5 A6 A7 A8 1 0.02216 0.03637 0.01516 -0.05822 -0.03795 A9 A10 A11 A12 A13 1 -0.03182 0.02216 0.01515 0.03639 -0.00679 A14 A15 A16 A17 A18 1 0.03538 -0.00999 -0.05805 -0.03789 -0.03180 D1 D2 D3 D4 D5 1 -0.15417 0.16322 -0.07423 0.24316 -0.08932 D6 D7 D8 D9 D10 1 0.11159 -0.16833 0.03258 -0.15417 -0.07438 D11 D12 D13 D14 D15 1 0.16335 0.24313 -0.16791 0.03252 -0.08903 D16 1 0.11139 RFO step: Lambda0=9.727037584D-03 Lambda=-2.73838812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.156 Iteration 1 RMS(Cart)= 0.02435779 RMS(Int)= 0.00059351 Iteration 2 RMS(Cart)= 0.00059749 RMS(Int)= 0.00029075 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00029075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00024 0.00024 2.03330 R2 2.54197 -0.00045 0.00000 -0.00270 -0.00270 2.53928 R3 2.70193 0.00043 0.00000 0.00691 0.00691 2.70885 R4 2.02976 -0.00006 0.00000 0.00009 0.00009 2.02984 R5 2.02390 0.00002 0.00000 0.00451 0.00451 2.02841 R6 4.35845 0.01356 0.00000 -0.09391 -0.09392 4.26453 R7 4.72784 -0.00008 0.00000 -0.09445 -0.09445 4.63339 R8 4.72767 -0.00007 0.00000 -0.09437 -0.09437 4.63330 R9 2.03324 0.00494 0.00000 0.00240 0.00242 2.03566 R10 2.03274 0.00221 0.00000 0.00710 0.00711 2.03985 R11 3.87604 -0.01655 0.00000 -0.10375 -0.10366 3.77238 R12 4.75343 -0.00813 0.00000 -0.04739 -0.04742 4.70601 R13 4.67150 -0.00397 0.00000 -0.09896 -0.09897 4.57253 R14 4.75345 -0.00811 0.00000 -0.04729 -0.04732 4.70613 R15 4.67121 -0.00395 0.00000 -0.09884 -0.09886 4.57235 R16 2.02962 0.00000 0.00000 0.00011 0.00011 2.02973 R17 2.54163 -0.00020 0.00000 -0.00263 -0.00263 2.53900 R18 2.02379 0.00005 0.00000 0.00453 0.00453 2.02833 R19 2.03310 -0.00001 0.00000 0.00024 0.00024 2.03334 R20 2.70165 0.00057 0.00000 0.00697 0.00697 2.70862 R21 2.03321 0.00496 0.00000 0.00241 0.00243 2.03563 R22 2.03258 0.00229 0.00000 0.00713 0.00714 2.03972 A1 2.07713 -0.00039 0.00000 0.00221 0.00193 2.07907 A2 2.04861 -0.00076 0.00000 0.00175 0.00148 2.05009 A3 2.12750 0.00149 0.00000 -0.01358 -0.01384 2.11366 A4 2.11625 -0.00008 0.00000 -0.00524 -0.00583 2.11042 A5 2.11642 0.00001 0.00000 -0.00622 -0.00682 2.10960 A6 2.01822 0.00005 0.00000 -0.00372 -0.00434 2.01388 A7 2.05596 -0.00438 0.00000 -0.01184 -0.01234 2.04362 A8 2.04728 -0.00188 0.00000 -0.01413 -0.01462 2.03266 A9 1.97950 0.00043 0.00000 -0.00921 -0.00985 1.96965 A10 2.11561 0.00002 0.00000 -0.00516 -0.00575 2.10986 A11 2.01866 -0.00002 0.00000 -0.00377 -0.00439 2.01427 A12 2.11665 -0.00002 0.00000 -0.00625 -0.00684 2.10981 A13 2.07695 -0.00038 0.00000 0.00223 0.00195 2.07890 A14 2.12768 0.00149 0.00000 -0.01356 -0.01382 2.11385 A15 2.04869 -0.00078 0.00000 0.00174 0.00146 2.05016 A16 2.05562 -0.00433 0.00000 -0.01179 -0.01229 2.04333 A17 2.04714 -0.00186 0.00000 -0.01412 -0.01461 2.03253 A18 1.97988 0.00037 0.00000 -0.00928 -0.00991 1.96997 D1 0.15830 -0.00067 0.00000 0.03162 0.03151 0.18981 D2 3.01778 -0.00074 0.00000 -0.03385 -0.03378 2.98400 D3 3.03253 0.00068 0.00000 -0.01012 -0.01019 3.02234 D4 -0.39117 0.00061 0.00000 -0.07558 -0.07548 -0.46665 D5 -0.34940 -0.00485 0.00000 -0.03460 -0.03441 -0.38382 D6 -2.81119 0.00358 0.00000 0.02083 0.02068 -2.79051 D7 3.05540 -0.00622 0.00000 0.00636 0.00650 3.06190 D8 0.59361 0.00221 0.00000 0.06179 0.06159 0.65521 D9 0.15786 -0.00066 0.00000 0.03163 0.03153 0.18939 D10 3.03241 0.00068 0.00000 -0.01007 -0.01014 3.02228 D11 3.01754 -0.00073 0.00000 -0.03384 -0.03377 2.98377 D12 -0.39109 0.00060 0.00000 -0.07554 -0.07544 -0.46653 D13 3.05538 -0.00623 0.00000 0.00631 0.00645 3.06183 D14 0.59359 0.00221 0.00000 0.06174 0.06154 0.65513 D15 -0.34914 -0.00486 0.00000 -0.03463 -0.03444 -0.38357 D16 -2.81093 0.00358 0.00000 0.02080 0.02065 -2.79027 Item Value Threshold Converged? Maximum Force 0.016548 0.000450 NO RMS Force 0.003999 0.000300 NO Maximum Displacement 0.056611 0.001800 NO RMS Displacement 0.024273 0.001200 NO Predicted change in Energy=-3.677112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002185 -0.009742 0.009556 2 1 0 -0.008224 -0.028927 1.085344 3 6 0 1.175045 0.027695 -0.637231 4 1 0 2.098270 -0.135150 -0.112895 5 1 0 1.222516 -0.097042 -1.702291 6 6 0 -1.222318 0.348521 -0.652058 7 1 0 -2.136685 0.223281 -0.096489 8 1 0 -1.315121 0.049396 -1.685066 9 1 0 2.268905 2.259589 -1.557114 10 6 0 1.351296 2.248224 -0.998973 11 6 0 0.173648 2.479215 -1.603123 12 1 0 1.456929 2.360418 0.063251 13 1 0 0.132409 2.502398 -2.678080 14 6 0 -1.064078 2.323329 -0.897289 15 1 0 -1.964778 2.597963 -1.420453 16 1 0 -1.069617 2.630698 0.137378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.343728 2.090597 0.000000 4 H 2.107755 2.425773 1.074146 0.000000 5 H 2.106640 3.047995 1.073390 1.815097 0.000000 6 C 1.433461 2.152919 2.418781 3.398667 2.697912 7 H 2.149798 2.447587 3.361281 4.250127 3.737036 8 H 2.144538 3.064195 2.701732 3.762581 2.541917 9 H 3.572418 4.171955 2.650296 2.801724 2.582579 10 C 2.819122 3.373141 2.256694 2.650202 2.451838 11 C 2.970952 3.681264 2.818811 3.572094 2.783354 12 H 2.783802 2.983340 2.451884 2.582674 3.034996 13 H 3.681351 4.537702 3.372879 4.171503 2.982882 14 C 2.719045 3.252502 3.217334 4.081646 3.425600 15 H 3.563260 4.124036 4.132578 5.068330 4.183459 16 H 2.850907 3.016421 3.523372 4.212844 4.009840 6 7 8 9 10 6 C 0.000000 7 H 1.077223 0.000000 8 H 1.079442 1.796881 0.000000 9 H 4.081660 5.068451 4.212667 0.000000 10 C 3.217562 4.132901 3.523541 1.074085 0.000000 11 C 2.719026 3.563260 2.850818 2.107239 1.343580 12 H 3.426042 4.184128 4.010199 1.815229 1.073343 13 H 3.252573 4.124048 3.016394 2.424900 2.090381 14 C 1.996257 2.490375 2.419583 3.398265 2.418679 15 H 2.490314 2.724251 2.643343 4.249382 3.360998 16 H 2.419681 2.643668 3.169336 3.762281 2.701555 11 12 13 14 15 11 C 0.000000 12 H 2.106591 0.000000 13 H 1.075998 3.047853 0.000000 14 C 1.433341 2.698053 2.152872 0.000000 15 H 2.149496 3.737096 2.447233 1.077212 0.000000 16 H 2.144294 2.542043 3.064006 1.079372 1.797003 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 -1.459349 -0.017882 0.277852 2 1 0 -1.882223 0.005700 1.266966 3 6 0 -1.099365 -1.199343 -0.251454 4 1 0 -1.382722 -2.123371 0.217237 5 1 0 -0.810608 -1.275882 -1.282438 6 6 0 -0.964495 1.215662 -0.259083 7 1 0 -1.352960 2.126336 0.165390 8 1 0 -0.858695 1.265093 -1.332190 9 1 0 1.385025 -2.121701 -0.217778 10 6 0 1.100575 -1.198364 0.251472 11 6 0 1.459185 -0.016622 -0.277768 12 1 0 0.811972 -1.275468 1.282408 13 1 0 1.882144 0.007250 -1.266862 14 6 0 0.963332 1.216406 0.259109 15 1 0 1.351101 2.127226 -0.165660 16 1 0 0.857669 1.265677 1.332165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970377 3.7380053 2.3543493 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 228.7003972780 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) = -231.625685741 A.U. after 12 cycles Convg = 0.1756D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753908 0.007110819 0.001062156 2 1 -0.000033385 -0.000031413 -0.000035744 3 6 0.001177440 -0.024325973 -0.001681219 4 1 0.000582569 0.000950706 -0.000135692 5 1 0.000323296 0.001049226 0.001720610 6 6 0.000795282 0.035657450 -0.010728784 7 1 -0.000083844 0.001530206 -0.000512033 8 1 -0.000364348 -0.000437070 0.002374092 9 1 0.000503736 -0.001037012 0.000149620 10 6 0.005278907 0.023759045 0.001565019 11 6 -0.002018980 -0.006835404 -0.001123264 12 1 0.000099861 -0.001083563 -0.001700946 13 1 -0.000041986 0.000025139 0.000048826 14 6 -0.004716103 -0.035346832 0.010756729 15 1 -0.000343210 -0.001489341 0.000553756 16 1 -0.000405326 0.000504019 -0.002313125 ------------------------------------------------------------------- Cartesian Forces: Max 0.035657450 RMS 0.009239276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017723847 RMS 0.004475324 Search for a saddle point. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03560 0.00602 0.01782 0.01808 0.02034 Eigenvalues --- 0.02109 0.02312 0.02447 0.02623 0.02647 Eigenvalues --- 0.02791 0.03034 0.03518 0.03534 0.04144 Eigenvalues --- 0.13114 0.14739 0.15605 0.15659 0.15768 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16447 0.22001 0.24608 0.33560 0.34150 Eigenvalues --- 0.36491 0.36498 0.36501 0.36716 0.36726 Eigenvalues --- 0.36863 0.36958 0.37964 0.41017 0.42261 Eigenvalues --- 0.56061 0.568431000.000001000.000001000.00000 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 0.00177 -0.05180 0.09156 0.00001 -0.01233 R6 R7 R8 R9 R10 1 0.46488 0.15962 0.15941 0.01014 0.01541 R11 R12 R13 R14 R15 1 -0.42365 -0.22434 -0.25578 -0.22491 -0.25586 R16 R17 R18 R19 R20 1 0.00000 -0.05178 -0.01234 0.00177 0.09150 R21 R22 A1 A2 A3 1 0.01009 0.01539 -0.00401 -0.00746 0.01996 A4 A5 A6 A7 A8 1 0.02173 0.03530 0.01648 -0.07406 -0.05826 A9 A10 A11 A12 A13 1 -0.04985 0.02174 0.01648 0.03532 -0.00399 A14 A15 A16 A17 A18 1 0.01987 -0.00743 -0.07386 -0.05817 -0.04984 D1 D2 D3 D4 D5 1 -0.12182 0.13203 -0.09157 0.16228 -0.12481 D6 D7 D8 D9 D10 1 0.13459 -0.15505 0.10434 -0.12182 -0.09169 D11 D12 D13 D14 D15 1 0.13217 0.16230 -0.15465 0.10422 -0.12451 D16 1 0.13436 RFO step: Lambda0=1.363058274D-02 Lambda=-6.49472975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.09025163 RMS(Int)= 0.00413923 Iteration 2 RMS(Cart)= 0.00380374 RMS(Int)= 0.00050161 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00050161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 -0.00003 0.00000 -0.00029 -0.00029 2.03302 R2 2.53928 0.00298 0.00000 0.01247 0.01249 2.55177 R3 2.70885 0.00238 0.00000 -0.01112 -0.01114 2.69771 R4 2.02984 0.00029 0.00000 0.00062 0.00062 2.03046 R5 2.02841 -0.00275 0.00000 0.00032 0.00031 2.02872 R6 4.26453 0.01103 0.00000 -0.13761 -0.13753 4.12700 R7 4.63339 0.00237 0.00000 -0.11424 -0.11422 4.51917 R8 4.63330 0.00237 0.00000 -0.11412 -0.11410 4.51920 R9 2.03566 0.00620 0.00000 0.00385 0.00360 2.03926 R10 2.03985 -0.00177 0.00000 -0.00511 -0.00523 2.03462 R11 3.77238 -0.01772 0.00000 0.01651 0.01532 3.78770 R12 4.70601 -0.01040 0.00000 -0.03984 -0.03944 4.66657 R13 4.57253 -0.00061 0.00000 0.08724 0.08742 4.65995 R14 4.70613 -0.01044 0.00000 -0.04057 -0.04017 4.66596 R15 4.57235 -0.00060 0.00000 0.08717 0.08735 4.65970 R16 2.02973 0.00034 0.00000 0.00068 0.00068 2.03040 R17 2.53900 0.00317 0.00000 0.01259 0.01261 2.55161 R18 2.02833 -0.00272 0.00000 0.00035 0.00034 2.02867 R19 2.03334 -0.00005 0.00000 -0.00030 -0.00030 2.03304 R20 2.70862 0.00247 0.00000 -0.01103 -0.01106 2.69756 R21 2.03563 0.00619 0.00000 0.00382 0.00357 2.03921 R22 2.03972 -0.00172 0.00000 -0.00506 -0.00517 2.03454 A1 2.07907 -0.00191 0.00000 -0.00071 -0.00070 2.07837 A2 2.05009 -0.00237 0.00000 -0.00113 -0.00109 2.04899 A3 2.11366 0.00526 0.00000 0.00021 0.00013 2.11379 A4 2.11042 0.00050 0.00000 -0.00801 -0.00928 2.10114 A5 2.10960 0.00118 0.00000 -0.00923 -0.01050 2.09910 A6 2.01388 -0.00060 0.00000 -0.01061 -0.01201 2.00187 A7 2.04362 -0.00482 0.00000 0.00776 0.00767 2.05129 A8 2.03266 -0.00036 0.00000 0.01289 0.01268 2.04534 A9 1.96965 -0.00015 0.00000 0.00925 0.00886 1.97851 A10 2.10986 0.00059 0.00000 -0.00778 -0.00905 2.10080 A11 2.01427 -0.00066 0.00000 -0.01074 -0.01213 2.00213 A12 2.10981 0.00115 0.00000 -0.00930 -0.01056 2.09925 A13 2.07890 -0.00188 0.00000 -0.00066 -0.00066 2.07824 A14 2.11385 0.00523 0.00000 0.00014 0.00006 2.11391 A15 2.05016 -0.00237 0.00000 -0.00115 -0.00111 2.04904 A16 2.04333 -0.00475 0.00000 0.00800 0.00790 2.05122 A17 2.03253 -0.00033 0.00000 0.01301 0.01280 2.04533 A18 1.96997 -0.00021 0.00000 0.00920 0.00880 1.97877 D1 0.18981 -0.00252 0.00000 0.04036 0.04014 0.22996 D2 2.98400 0.00104 0.00000 -0.05667 -0.05637 2.92763 D3 3.02234 0.00070 0.00000 0.03410 0.03382 3.05616 D4 -0.46665 0.00425 0.00000 -0.06292 -0.06269 -0.52935 D5 -0.38382 -0.00395 0.00000 0.00870 0.00904 -0.37477 D6 -2.79051 0.00309 0.00000 -0.03433 -0.03460 -2.82511 D7 3.06190 -0.00716 0.00000 0.01479 0.01520 3.07710 D8 0.65521 -0.00012 0.00000 -0.02824 -0.02844 0.62677 D9 0.18939 -0.00251 0.00000 0.04047 0.04025 0.22964 D10 3.02228 0.00069 0.00000 0.03401 0.03373 3.05601 D11 2.98377 0.00106 0.00000 -0.05648 -0.05618 2.92759 D12 -0.46653 0.00425 0.00000 -0.06293 -0.06270 -0.52923 D13 3.06183 -0.00713 0.00000 0.01519 0.01561 3.07744 D14 0.65513 -0.00013 0.00000 -0.02820 -0.02840 0.62673 D15 -0.38357 -0.00393 0.00000 0.00892 0.00927 -0.37431 D16 -2.79027 0.00307 0.00000 -0.03448 -0.03474 -2.82502 Item Value Threshold Converged? Maximum Force 0.017724 0.000450 NO RMS Force 0.004475 0.000300 NO Maximum Displacement 0.227742 0.001800 NO RMS Displacement 0.091293 0.001200 NO Predicted change in Energy= 2.505547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026950 0.012545 0.000060 2 1 0 -0.088304 0.005600 1.074112 3 6 0 1.187295 0.073077 -0.587608 4 1 0 2.078613 -0.097749 -0.012397 5 1 0 1.289346 -0.115205 -1.639583 6 6 0 -1.213716 0.337768 -0.723651 7 1 0 -2.157738 0.211213 -0.216381 8 1 0 -1.247318 0.060651 -1.763511 9 1 0 2.239393 2.225336 -1.656441 10 6 0 1.353588 2.201248 -1.048826 11 6 0 0.145432 2.461383 -1.592767 12 1 0 1.522866 2.367248 -0.001809 13 1 0 0.047725 2.481336 -2.663975 14 6 0 -1.051870 2.332956 -0.826150 15 1 0 -1.979920 2.613504 -1.299937 16 1 0 -1.002429 2.608956 0.213330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.350336 2.095953 0.000000 4 H 2.108487 2.426255 1.074475 0.000000 5 H 2.106510 3.045760 1.073553 1.808586 0.000000 6 C 1.427565 2.146821 2.419384 3.396320 2.703596 7 H 2.150947 2.447489 3.368402 4.252498 3.743587 8 H 2.145180 3.065689 2.703746 3.762089 2.545771 9 H 3.574459 4.219161 2.623268 2.850518 2.526065 10 C 2.792216 3.377393 2.183916 2.623973 2.391459 11 C 2.926366 3.632870 2.792818 3.575460 2.819492 12 H 2.818965 3.054645 2.391441 2.526891 2.983187 13 H 3.632849 4.485651 3.377815 4.219840 3.055000 14 C 2.667844 3.155318 3.190268 4.046040 3.483741 15 H 3.502724 4.001935 4.122188 5.047806 4.271921 16 H 2.781797 2.890334 3.444862 4.107313 4.013299 6 7 8 9 10 6 C 0.000000 7 H 1.079128 0.000000 8 H 1.076676 1.801429 0.000000 9 H 4.044375 5.046309 4.105421 0.000000 10 C 3.188941 4.120997 3.443493 1.074443 0.000000 11 C 2.666905 3.501756 2.780723 2.108186 1.350253 12 H 3.482632 4.270993 4.012220 1.808689 1.073524 13 H 3.154516 4.001030 2.889237 2.425710 2.095814 14 C 2.004363 2.469121 2.465810 3.396083 2.419330 15 H 2.469443 2.641348 2.696047 4.252103 3.368277 16 H 2.465942 2.696027 3.234460 3.761997 2.703716 11 12 13 14 15 11 C 0.000000 12 H 2.106498 0.000000 13 H 1.075840 3.045683 0.000000 14 C 1.427489 2.703697 2.146794 0.000000 15 H 2.150816 3.743700 2.447328 1.079102 0.000000 16 H 2.145075 2.545942 3.065615 1.076633 1.801524 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 -1.436698 -0.011748 -0.277322 2 1 0 -1.850408 -0.093019 -1.267090 3 6 0 -1.079783 1.204982 0.186989 4 1 0 -1.394696 2.095788 -0.324667 5 1 0 -0.852153 1.341839 1.227168 6 6 0 -0.942839 -1.206380 0.328399 7 1 0 -1.312733 -2.147014 -0.049628 8 1 0 -0.810859 -1.197930 1.396922 9 1 0 1.380824 2.103838 0.324851 10 6 0 1.071840 1.211188 -0.187137 11 6 0 1.436619 -0.003073 0.277288 12 1 0 0.843422 1.346618 -1.227300 13 1 0 1.850766 -0.081419 1.267124 14 6 0 0.950873 -1.200987 -0.328334 15 1 0 1.326717 -2.139038 0.050166 16 1 0 0.819051 -1.193556 -1.396841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875332 3.8399945 2.4017894 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 229.7468418010 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) = -231.621242010 A.U. after 13 cycles Convg = 0.4167D-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 -0.004013060 0.002892487 0.000826604 2 1 -0.000131366 0.000313446 0.000004295 3 6 0.001312359 -0.026014505 -0.004558772 4 1 0.000810667 0.003090149 0.000172019 5 1 0.000117195 0.000440572 0.001140486 6 6 0.001780800 0.031496325 0.005575038 7 1 0.001514108 -0.000472519 -0.001158815 8 1 -0.000268598 0.002700657 0.000326034 9 1 0.000331675 -0.003152282 -0.000168593 10 6 0.005815118 0.025420452 0.004402974 11 6 -0.004454020 -0.002127807 -0.000738376 12 1 0.000014639 -0.000438889 -0.001130942 13 1 -0.000193108 -0.000293915 0.000010072 14 6 -0.003487536 -0.031435400 -0.005541147 15 1 0.001583810 0.000195289 0.001116717 16 1 -0.000732683 -0.002614059 -0.000277593 ------------------------------------------------------------------- Cartesian Forces: Max 0.031496325 RMS 0.008602507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010631508 RMS 0.003713528 Search for a saddle point. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03611 -0.00544 0.01781 0.01845 0.02034 Eigenvalues --- 0.02108 0.02322 0.02455 0.02635 0.02668 Eigenvalues --- 0.02879 0.03140 0.03390 0.03400 0.08221 Eigenvalues --- 0.13761 0.14778 0.15594 0.15651 0.15844 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16288 Eigenvalues --- 0.16457 0.21959 0.24641 0.33234 0.34200 Eigenvalues --- 0.36491 0.36498 0.36501 0.36718 0.36727 Eigenvalues --- 0.36960 0.37544 0.38233 0.40995 0.42273 Eigenvalues --- 0.56003 0.568991000.000001000.000001000.00000 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 0.00178 -0.06564 0.10189 -0.00106 -0.00437 R6 R7 R8 R9 R10 1 0.58152 0.16431 0.16259 0.01934 -0.00201 R11 R12 R13 R14 R15 1 -0.39710 -0.23748 -0.10633 -0.24578 -0.10927 R16 R17 R18 R19 R20 1 -0.00105 -0.06570 -0.00447 0.00179 0.10143 R21 R22 A1 A2 A3 1 0.01857 -0.00228 -0.00240 -0.00924 0.03257 A4 A5 A6 A7 A8 1 0.02333 0.02919 0.02885 -0.07632 -0.04226 A9 A10 A11 A12 A13 1 -0.04120 0.02350 0.02904 0.02947 -0.00226 A14 A15 A16 A17 A18 1 0.03167 -0.00882 -0.07436 -0.04112 -0.04031 D1 D2 D3 D4 D5 1 -0.12731 0.09075 -0.05279 0.16528 -0.13294 D6 D7 D8 D9 D10 1 0.11265 -0.20729 0.03830 -0.12735 -0.05394 D11 D12 D13 D14 D15 1 0.09249 0.16589 -0.20222 0.03739 -0.12901 D16 1 0.11060 RFO step: Lambda0=9.434268219D-03 Lambda=-9.84155039D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.210 Iteration 1 RMS(Cart)= 0.05923482 RMS(Int)= 0.00156455 Iteration 2 RMS(Cart)= 0.00191012 RMS(Int)= 0.00014976 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00014976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 -0.00005 -0.00005 2.03297 R2 2.55177 0.00380 0.00000 0.01299 0.01300 2.56477 R3 2.69771 -0.00035 0.00000 -0.00420 -0.00421 2.69350 R4 2.03046 0.00027 0.00000 0.00122 0.00122 2.03169 R5 2.02872 -0.00381 0.00000 -0.00398 -0.00397 2.02475 R6 4.12700 0.00605 0.00000 -0.16681 -0.16677 3.96024 R7 4.51917 0.00637 0.00000 -0.09125 -0.09121 4.42796 R8 4.51920 0.00642 0.00000 -0.09005 -0.09007 4.42913 R9 2.03926 0.00029 0.00000 -0.00067 -0.00078 2.03848 R10 2.03462 0.00412 0.00000 0.00521 0.00514 2.03976 R11 3.78770 -0.01063 0.00000 -0.06068 -0.06123 3.72646 R12 4.66657 -0.00374 0.00000 -0.05892 -0.05873 4.60784 R13 4.65995 -0.00856 0.00000 -0.09301 -0.09296 4.56700 R14 4.66596 -0.00346 0.00000 -0.05330 -0.05312 4.61285 R15 4.65970 -0.00845 0.00000 -0.09075 -0.09063 4.56908 R16 2.03040 0.00030 0.00000 0.00123 0.00123 2.03163 R17 2.55161 0.00395 0.00000 0.01305 0.01306 2.56467 R18 2.02867 -0.00378 0.00000 -0.00394 -0.00395 2.02471 R19 2.03304 0.00000 0.00000 -0.00005 -0.00005 2.03299 R20 2.69756 -0.00018 0.00000 -0.00402 -0.00403 2.69353 R21 2.03921 0.00048 0.00000 -0.00038 -0.00050 2.03871 R22 2.03454 0.00423 0.00000 0.00534 0.00531 2.03985 A1 2.07837 -0.00079 0.00000 -0.00301 -0.00333 2.07504 A2 2.04899 -0.00058 0.00000 -0.00167 -0.00199 2.04701 A3 2.11379 0.00160 0.00000 -0.00793 -0.00829 2.10550 A4 2.10114 0.00108 0.00000 -0.00216 -0.00226 2.09888 A5 2.09910 0.00258 0.00000 0.00216 0.00205 2.10115 A6 2.00187 -0.00050 0.00000 -0.01047 -0.01058 1.99129 A7 2.05129 -0.00198 0.00000 0.00183 0.00193 2.05322 A8 2.04534 -0.00212 0.00000 -0.00220 -0.00214 2.04319 A9 1.97851 -0.00037 0.00000 -0.00188 -0.00189 1.97663 A10 2.10080 0.00112 0.00000 -0.00219 -0.00229 2.09851 A11 2.00213 -0.00054 0.00000 -0.01064 -0.01076 1.99138 A12 2.09925 0.00255 0.00000 0.00198 0.00189 2.10114 A13 2.07824 -0.00082 0.00000 -0.00301 -0.00332 2.07492 A14 2.11391 0.00172 0.00000 -0.00760 -0.00796 2.10595 A15 2.04904 -0.00065 0.00000 -0.00181 -0.00211 2.04693 A16 2.05122 -0.00209 0.00000 0.00091 0.00101 2.05224 A17 2.04533 -0.00216 0.00000 -0.00285 -0.00284 2.04250 A18 1.97877 -0.00039 0.00000 -0.00256 -0.00257 1.97620 D1 0.22996 -0.00317 0.00000 0.02987 0.02983 0.25979 D2 2.92763 0.00491 0.00000 0.00012 0.00010 2.92773 D3 3.05616 -0.00243 0.00000 -0.01638 -0.01638 3.03978 D4 -0.52935 0.00565 0.00000 -0.04613 -0.04611 -0.57545 D5 -0.37477 -0.00258 0.00000 0.00570 0.00583 -0.36894 D6 -2.82511 0.00399 0.00000 0.00966 0.00958 -2.81553 D7 3.07710 -0.00326 0.00000 0.05141 0.05153 3.12863 D8 0.62677 0.00332 0.00000 0.05537 0.05528 0.68205 D9 0.22964 -0.00316 0.00000 0.02990 0.02986 0.25950 D10 3.05601 -0.00239 0.00000 -0.01572 -0.01573 3.04028 D11 2.92759 0.00485 0.00000 -0.00086 -0.00082 2.92676 D12 -0.52923 0.00562 0.00000 -0.04648 -0.04641 -0.57564 D13 3.07744 -0.00345 0.00000 0.04825 0.04838 3.12583 D14 0.62673 0.00337 0.00000 0.05572 0.05567 0.68240 D15 -0.37431 -0.00273 0.00000 0.00318 0.00331 -0.37099 D16 -2.82502 0.00409 0.00000 0.01064 0.01060 -2.81441 Item Value Threshold Converged? Maximum Force 0.010632 0.000450 NO RMS Force 0.003714 0.000300 NO Maximum Displacement 0.135119 0.001800 NO RMS Displacement 0.058341 0.001200 NO Predicted change in Energy=-4.312219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017013 0.013714 -0.006235 2 1 0 -0.044711 0.008627 1.069198 3 6 0 1.183990 0.111463 -0.630796 4 1 0 2.094254 -0.056489 -0.083899 5 1 0 1.264746 -0.076056 -1.682618 6 6 0 -1.220743 0.354482 -0.689243 7 1 0 -2.149254 0.247152 -0.150747 8 1 0 -1.294526 0.067729 -1.727233 9 1 0 2.255786 2.189186 -1.586727 10 6 0 1.351054 2.166413 -1.006411 11 6 0 0.159436 2.458422 -1.586645 12 1 0 1.499125 2.333907 0.041438 13 1 0 0.094099 2.473476 -2.660364 14 6 0 -1.058063 2.312285 -0.860023 15 1 0 -1.975361 2.572574 -1.364708 16 1 0 -1.046806 2.602983 0.179478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075801 0.000000 3 C 1.357218 2.100062 0.000000 4 H 2.113862 2.430852 1.075122 0.000000 5 H 2.112161 3.048661 1.071454 1.801214 0.000000 6 C 1.425338 2.143544 2.417688 3.394783 2.711054 7 H 2.149843 2.444230 3.370366 4.254883 3.755860 8 H 2.144013 3.063586 2.710558 3.768264 2.563696 9 H 3.520831 4.135343 2.525765 2.706962 2.474404 10 C 2.739721 3.303385 2.095667 2.518863 2.343794 11 C 2.916406 3.618932 2.733418 3.510918 2.766676 12 H 2.772047 2.974331 2.343175 2.466552 2.972410 13 H 3.620383 4.472625 3.299411 4.127895 2.970945 14 C 2.663863 3.171059 3.150074 4.018777 3.431658 15 H 3.496904 4.028043 4.071510 5.011408 4.196975 16 H 2.792718 2.920013 3.441027 4.124127 3.998490 6 7 8 9 10 6 C 0.000000 7 H 1.078716 0.000000 8 H 1.079396 1.802238 0.000000 9 H 4.032106 5.023735 4.138241 0.000000 10 C 3.161935 4.082631 3.452992 1.075094 0.000000 11 C 2.671476 3.504506 2.801639 2.113569 1.357164 12 H 3.442340 4.207392 4.008522 1.801222 1.071432 13 H 3.178720 4.035755 2.930295 2.430311 2.099949 14 C 1.971959 2.441013 2.417851 3.394827 2.417964 15 H 2.438366 2.628977 2.620918 4.254279 3.370219 16 H 2.416751 2.621903 3.181890 3.768000 2.710472 11 12 13 14 15 11 C 0.000000 12 H 2.112091 0.000000 13 H 1.075811 3.048494 0.000000 14 C 1.425356 2.711515 2.143522 0.000000 15 H 2.149336 3.755831 2.443606 1.078839 0.000000 16 H 2.143620 2.563830 3.063191 1.079441 1.802123 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 -1.432406 -0.062448 0.265379 2 1 0 -1.849326 -0.034092 1.256701 3 6 0 -0.972006 -1.243818 -0.218809 4 1 0 -1.233474 -2.166928 0.266360 5 1 0 -0.735030 -1.347991 -1.258522 6 6 0 -0.992986 1.172603 -0.294218 7 1 0 -1.399256 2.082189 0.119576 8 1 0 -0.869500 1.209924 -1.365878 9 1 0 1.418042 -2.059135 -0.267950 10 6 0 1.076128 -1.162922 0.217563 11 6 0 1.433018 0.054379 -0.264829 12 1 0 0.847622 -1.288329 1.256806 13 1 0 1.848133 0.119582 -1.255181 14 6 0 0.887533 1.246442 0.294696 15 1 0 1.216937 2.187702 -0.116903 16 1 0 0.760167 1.271668 1.366300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933596 3.9627879 2.4393887 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 230.9960585402 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) = -231.620561463 A.U. after 13 cycles Convg = 0.5105D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006473198 0.005523495 0.000702511 2 1 0.000218049 -0.000231112 0.000158453 3 6 0.003248532 -0.024433070 -0.003748943 4 1 0.000099783 0.001288417 0.000551497 5 1 -0.000715659 -0.001831536 -0.000503343 6 6 0.004225577 0.022373211 -0.000633843 7 1 0.001176425 -0.000536635 -0.001000281 8 1 -0.000444503 0.001900354 0.002300970 9 1 -0.000087743 -0.001612614 -0.000558893 10 6 0.006663942 0.023424060 0.003770544 11 6 -0.007713212 -0.004618427 -0.000547273 12 1 -0.000388535 0.001891708 0.000552502 13 1 0.000255817 0.000178672 -0.000164789 14 6 -0.000535578 -0.022067293 0.000418836 15 1 0.001344969 0.000535643 0.001012140 16 1 -0.000874665 -0.001784873 -0.002310087 ------------------------------------------------------------------- Cartesian Forces: Max 0.024433070 RMS 0.007110220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009230723 RMS 0.003098292 Search for a saddle point. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03767 0.00585 0.01792 0.01846 0.02091 Eigenvalues --- 0.02258 0.02409 0.02532 0.02642 0.02773 Eigenvalues --- 0.02941 0.03218 0.03436 0.03680 0.08162 Eigenvalues --- 0.13779 0.14534 0.15476 0.15549 0.15815 Eigenvalues --- 0.16000 0.16000 0.16001 0.16017 0.16405 Eigenvalues --- 0.16468 0.22050 0.24665 0.33250 0.34289 Eigenvalues --- 0.36498 0.36500 0.36511 0.36718 0.36727 Eigenvalues --- 0.36927 0.37637 0.38378 0.41012 0.42413 Eigenvalues --- 0.56027 0.569251000.000001000.000001000.00000 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 0.00129 -0.06730 0.10752 -0.00078 -0.00762 R6 R7 R8 R9 R10 1 0.55661 0.13837 0.14886 0.01674 0.00659 R11 R12 R13 R14 R15 1 -0.40255 -0.26208 -0.15181 -0.20552 -0.12979 R16 R17 R18 R19 R20 1 -0.00080 -0.06613 -0.00693 0.00129 0.11070 R21 R22 A1 A2 A3 1 0.02195 0.00867 0.00036 -0.00905 0.02583 A4 A5 A6 A7 A8 1 0.03300 0.03985 0.02832 -0.06589 -0.04614 A9 A10 A11 A12 A13 1 -0.03884 0.03117 0.02740 0.03793 -0.00103 A14 A15 A16 A17 A18 1 0.03321 -0.01206 -0.07911 -0.05444 -0.04480 D1 D2 D3 D4 D5 1 -0.13292 0.11968 -0.08122 0.17138 -0.12035 D6 D7 D8 D9 D10 1 0.11025 -0.17298 0.05761 -0.13273 -0.07220 D11 D12 D13 D14 D15 1 0.10789 0.16841 -0.20741 0.06307 -0.14581 D16 1 0.12467 RFO step: Lambda0=7.698420949D-03 Lambda=-1.82548044D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.09145550 RMS(Int)= 0.00381930 Iteration 2 RMS(Cart)= 0.00364763 RMS(Int)= 0.00071711 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00071710 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00015 0.00000 0.00006 0.00006 2.03302 R2 2.56477 0.00432 0.00000 0.02386 0.02381 2.58858 R3 2.69350 -0.00208 0.00000 -0.02958 -0.02962 2.66388 R4 2.03169 0.00016 0.00000 0.00078 0.00078 2.03247 R5 2.02475 -0.00191 0.00000 -0.00061 -0.00095 2.02380 R6 3.96024 0.00856 0.00000 -0.17972 -0.17974 3.78050 R7 4.42796 0.00648 0.00000 -0.00880 -0.00947 4.41849 R8 4.42913 0.00597 0.00000 -0.03139 -0.03072 4.39841 R9 2.03848 0.00194 0.00000 -0.00099 -0.00100 2.03747 R10 2.03976 0.00019 0.00000 -0.00231 -0.00194 2.03783 R11 3.72646 -0.00923 0.00000 0.05262 0.05287 3.77933 R12 4.60784 -0.00280 0.00000 0.09321 0.09301 4.70085 R13 4.56700 -0.00371 0.00000 0.01063 0.01123 4.57823 R14 4.61285 -0.00554 0.00000 -0.04760 -0.04757 4.56527 R15 4.56908 -0.00480 0.00000 -0.04560 -0.04628 4.52280 R16 2.03163 0.00019 0.00000 0.00084 0.00084 2.03247 R17 2.56467 0.00387 0.00000 0.02287 0.02291 2.58758 R18 2.02471 -0.00212 0.00000 -0.00116 -0.00081 2.02390 R19 2.03299 0.00015 0.00000 0.00005 0.00005 2.03304 R20 2.69353 -0.00321 0.00000 -0.03268 -0.03263 2.66090 R21 2.03871 0.00022 0.00000 -0.00618 -0.00605 2.03266 R22 2.03985 -0.00050 0.00000 -0.00450 -0.00485 2.03500 A1 2.07504 -0.00131 0.00000 -0.00286 -0.00290 2.07213 A2 2.04701 -0.00082 0.00000 0.00237 0.00251 2.04952 A3 2.10550 0.00293 0.00000 -0.00129 -0.00142 2.10409 A4 2.09888 0.00010 0.00000 -0.01650 -0.01824 2.08063 A5 2.10115 0.00105 0.00000 -0.01443 -0.01593 2.08522 A6 1.99129 0.00052 0.00000 -0.01377 -0.01582 1.97547 A7 2.05322 -0.00340 0.00000 0.00145 0.00146 2.05468 A8 2.04319 -0.00077 0.00000 0.00676 0.00629 2.04949 A9 1.97663 -0.00039 0.00000 0.00208 0.00208 1.97870 A10 2.09851 0.00028 0.00000 -0.01331 -0.01441 2.08410 A11 1.99138 0.00049 0.00000 -0.01166 -0.01294 1.97844 A12 2.10114 0.00119 0.00000 -0.01153 -0.01310 2.08804 A13 2.07492 -0.00078 0.00000 -0.00265 -0.00265 2.07227 A14 2.10595 0.00145 0.00000 -0.00980 -0.00988 2.09607 A15 2.04693 -0.00007 0.00000 0.00436 0.00413 2.05107 A16 2.05224 -0.00205 0.00000 0.02246 0.02092 2.07316 A17 2.04250 -0.00024 0.00000 0.02242 0.02119 2.06369 A18 1.97620 -0.00053 0.00000 0.01628 0.01455 1.99074 D1 0.25979 -0.00228 0.00000 0.05538 0.05490 0.31469 D2 2.92773 0.00190 0.00000 -0.05658 -0.05563 2.87210 D3 3.03978 0.00004 0.00000 0.05028 0.04983 3.08961 D4 -0.57545 0.00422 0.00000 -0.06168 -0.06071 -0.63616 D5 -0.36894 -0.00316 0.00000 0.00939 0.00940 -0.35955 D6 -2.81553 0.00349 0.00000 -0.00614 -0.00569 -2.82122 D7 3.12863 -0.00533 0.00000 0.01545 0.01548 -3.13907 D8 0.68205 0.00131 0.00000 -0.00008 0.00040 0.68244 D9 0.25950 -0.00232 0.00000 0.05670 0.05637 0.31587 D10 3.04028 -0.00047 0.00000 0.03223 0.03199 3.07228 D11 2.92676 0.00256 0.00000 -0.03465 -0.03488 2.89189 D12 -0.57564 0.00441 0.00000 -0.05912 -0.05925 -0.63489 D13 3.12583 -0.00341 0.00000 0.09013 0.09039 -3.06697 D14 0.68240 0.00080 0.00000 -0.00299 -0.00385 0.67855 D15 -0.37099 -0.00174 0.00000 0.06469 0.06499 -0.30600 D16 -2.81441 0.00247 0.00000 -0.02843 -0.02925 -2.84366 Item Value Threshold Converged? Maximum Force 0.009231 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.194624 0.001800 NO RMS Displacement 0.091470 0.001200 NO Predicted change in Energy= 2.657187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039882 0.020400 -0.019373 2 1 0 0.030960 -0.006840 1.056075 3 6 0 1.244133 0.112904 -0.665606 4 1 0 2.145640 -0.134280 -0.133662 5 1 0 1.298616 -0.106476 -1.712427 6 6 0 -1.152976 0.396981 -0.669317 7 1 0 -2.074732 0.307871 -0.117135 8 1 0 -1.252567 0.141066 -1.712137 9 1 0 2.197335 2.086196 -1.506351 10 6 0 1.276473 2.092777 -0.950697 11 6 0 0.114129 2.450840 -1.579739 12 1 0 1.408626 2.320353 0.087470 13 1 0 0.080967 2.432107 -2.654904 14 6 0 -1.111544 2.384293 -0.889803 15 1 0 -2.019106 2.603434 -1.423942 16 1 0 -1.129824 2.678241 0.146014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.369816 2.109577 0.000000 4 H 2.114522 2.429729 1.075536 0.000000 5 H 2.113515 3.046553 1.070949 1.791849 0.000000 6 C 1.409663 2.131140 2.413886 3.383789 2.711429 7 H 2.136303 2.430927 3.369525 4.243502 3.754480 8 H 2.133175 3.054884 2.707311 3.757021 2.563164 9 H 3.336648 3.954745 2.347195 2.611026 2.378649 10 C 2.586748 3.160195 2.000555 2.526416 2.327539 11 C 2.889169 3.604807 2.752907 3.591799 2.821433 12 H 2.678555 2.872627 2.338163 2.572413 3.023446 13 H 3.572679 4.440983 3.269398 4.147996 2.969063 14 C 2.769733 3.287747 3.280044 4.186192 3.562234 15 H 3.589471 4.143282 4.174511 5.148301 4.293497 16 H 2.908553 3.063543 3.588224 4.326333 4.135913 6 7 8 9 10 6 C 0.000000 7 H 1.078184 0.000000 8 H 1.078371 1.802169 0.000000 9 H 3.844301 4.831451 3.965816 0.000000 10 C 2.976091 3.887324 3.284054 1.075538 0.000000 11 C 2.579294 3.394502 2.687088 2.116152 1.369287 12 H 3.291487 4.028117 3.881986 1.793643 1.071002 13 H 3.099500 3.949644 2.813536 2.432662 2.109194 14 C 1.999935 2.415839 2.393363 3.379005 2.406515 15 H 2.487584 2.642054 2.594974 4.248847 3.368318 16 H 2.422695 2.565298 3.147229 3.761757 2.708470 11 12 13 14 15 11 C 0.000000 12 H 2.114790 0.000000 13 H 1.075839 3.048898 0.000000 14 C 1.408089 2.703776 2.130715 0.000000 15 H 2.144352 3.756839 2.440271 1.075637 0.000000 16 H 2.139475 2.564223 3.061329 1.076874 1.805874 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 1.176492 0.800909 -0.259825 2 1 0 1.498916 1.092793 -1.243825 3 6 0 1.563294 -0.420725 0.224314 4 1 0 2.393224 -0.928287 -0.234353 5 1 0 1.469631 -0.626371 1.271151 6 6 0 0.054259 1.462543 0.278675 7 1 0 -0.210892 2.420841 -0.138270 8 1 0 -0.091588 1.405098 1.345592 9 1 0 0.263834 -2.375253 0.200902 10 6 0 -0.076004 -1.462385 -0.255128 11 6 0 -1.161246 -0.812367 0.268966 12 1 0 0.108486 -1.420055 -1.309270 13 1 0 -1.469508 -1.046841 1.272672 14 6 0 -1.567745 0.425987 -0.263907 15 1 0 -2.379219 0.951445 0.207683 16 1 0 -1.517189 0.562860 -1.330850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7735101 3.9379505 2.4778953 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 232.2908692687 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) = -231.612619707 A.U. after 16 cycles Convg = 0.2339D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020490349 0.005682262 0.003498313 2 1 0.000763387 0.000133981 0.000163321 3 6 -0.002428454 -0.011092803 -0.007829127 4 1 0.001574779 0.005856422 0.001002233 5 1 -0.000914536 -0.001861988 -0.002287724 6 6 -0.007647787 -0.001922676 0.003043818 7 1 0.000467354 -0.002794792 -0.001021669 8 1 -0.000806919 0.001473197 0.002382212 9 1 0.000615511 0.005548151 -0.000635612 10 6 0.025148571 0.014308856 0.002344696 11 6 -0.010935550 -0.000139639 -0.002074051 12 1 -0.000248846 0.002529144 0.001707730 13 1 0.000295494 -0.000046993 -0.000101186 14 6 0.015598307 -0.013863346 0.000585560 15 1 -0.000493223 -0.001743180 0.000215343 16 1 -0.000497740 -0.002066596 -0.000993857 ------------------------------------------------------------------- Cartesian Forces: Max 0.025148571 RMS 0.006837253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041277359 RMS 0.014835610 Search for a saddle point. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.26513 -0.00655 0.01797 0.01844 0.02096 Eigenvalues --- 0.02400 0.02469 0.02597 0.02721 0.02769 Eigenvalues --- 0.02891 0.03439 0.03518 0.08008 0.13293 Eigenvalues --- 0.13848 0.14551 0.15422 0.15511 0.15884 Eigenvalues --- 0.16000 0.16000 0.16010 0.16391 0.16443 Eigenvalues --- 0.18480 0.24584 0.30455 0.33243 0.34364 Eigenvalues --- 0.36498 0.36502 0.36718 0.36727 0.36835 Eigenvalues --- 0.37611 0.38375 0.39563 0.42398 0.51634 Eigenvalues --- 0.56477 0.603921000.000001000.000001000.00000 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 -0.00017 -0.06956 0.15519 -0.00377 0.00643 R6 R7 R8 R9 R10 1 0.61268 0.17365 0.11945 0.08310 0.04120 R11 R12 R13 R14 R15 1 -0.14111 0.09405 0.13743 -0.15449 0.04513 R16 R17 R18 R19 R20 1 -0.00499 -0.11510 -0.01665 0.00003 0.04344 R21 R22 A1 A2 A3 1 -0.06707 -0.01556 -0.02504 -0.06032 0.12727 A4 A5 A6 A7 A8 1 0.03755 0.04013 0.04878 -0.14535 -0.07693 A9 A10 A11 A12 A13 1 -0.00182 0.06299 0.04519 0.06662 0.04376 A14 A15 A16 A17 A18 1 -0.07192 0.03978 0.03120 -0.01647 -0.01743 D1 D2 D3 D4 D5 1 -0.16862 0.08360 -0.05316 0.19905 -0.19660 D6 D7 D8 D9 D10 1 0.13491 -0.31713 0.01438 -0.18398 -0.14132 D11 D12 D13 D14 D15 1 0.17085 0.21351 -0.07510 -0.06439 -0.03169 D16 1 -0.02098 RFO step: Lambda0=5.478575775D-03 Lambda=-2.63681737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.06436267 RMS(Int)= 0.00189768 Iteration 2 RMS(Cart)= 0.00250088 RMS(Int)= 0.00045939 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00045939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00015 0.00000 0.00067 0.00067 2.03370 R2 2.58858 0.00253 0.00000 -0.01006 -0.01005 2.57853 R3 2.66388 -0.02406 0.00000 0.01896 0.01895 2.68282 R4 2.03247 0.00047 0.00000 0.00051 0.00051 2.03298 R5 2.02380 -0.00278 0.00000 -0.00353 -0.00351 2.02029 R6 3.78050 0.00838 0.00000 0.07236 0.07240 3.85290 R7 4.41849 -0.00209 0.00000 0.01820 0.01825 4.43673 R8 4.39841 0.01040 0.00000 0.03282 0.03277 4.43119 R9 2.03747 -0.02181 0.00000 -0.00043 -0.00053 2.03695 R10 2.03783 -0.01030 0.00000 -0.00298 -0.00306 2.03477 R11 3.77933 -0.00203 0.00000 -0.15238 -0.15288 3.62645 R12 4.70085 -0.04128 0.00000 -0.14228 -0.14209 4.55876 R13 4.57823 -0.01854 0.00000 -0.10543 -0.10538 4.47284 R14 4.56527 0.03669 0.00000 -0.07613 -0.07597 4.48930 R15 4.52280 0.01379 0.00000 -0.08152 -0.08140 4.44141 R16 2.03247 0.00082 0.00000 0.00064 0.00064 2.03311 R17 2.58758 0.02098 0.00000 -0.00669 -0.00668 2.58090 R18 2.02390 0.00325 0.00000 -0.00195 -0.00198 2.02192 R19 2.03304 0.00009 0.00000 0.00065 0.00065 2.03370 R20 2.66090 0.01348 0.00000 0.02780 0.02779 2.68869 R21 2.03266 0.02576 0.00000 0.01138 0.01126 2.04392 R22 2.03500 0.00925 0.00000 0.00182 0.00180 2.03679 A1 2.07213 0.00816 0.00000 -0.00014 -0.00013 2.07200 A2 2.04952 0.01232 0.00000 0.00256 0.00256 2.05208 A3 2.10409 -0.02359 0.00000 -0.00436 -0.00440 2.09969 A4 2.08063 0.00327 0.00000 0.00337 0.00328 2.08391 A5 2.08522 0.00189 0.00000 0.00686 0.00676 2.09197 A6 1.97547 0.00089 0.00000 0.00201 0.00190 1.97738 A7 2.05468 0.02123 0.00000 -0.00535 -0.00535 2.04933 A8 2.04949 0.00823 0.00000 -0.00132 -0.00135 2.04814 A9 1.97870 -0.00496 0.00000 -0.00981 -0.00995 1.96876 A10 2.08410 -0.00267 0.00000 -0.00152 -0.00152 2.08258 A11 1.97844 0.00130 0.00000 0.00007 0.00007 1.97850 A12 2.08804 -0.00302 0.00000 0.00211 0.00213 2.09017 A13 2.07227 -0.00964 0.00000 -0.00515 -0.00519 2.06708 A14 2.09607 0.02559 0.00000 0.01612 0.01604 2.11211 A15 2.05107 -0.01169 0.00000 -0.00594 -0.00596 2.04511 A16 2.07316 -0.01655 0.00000 -0.03004 -0.03159 2.04157 A17 2.06369 -0.00520 0.00000 -0.01305 -0.01468 2.04901 A18 1.99074 0.00001 0.00000 -0.01390 -0.01602 1.97472 D1 0.31469 -0.00170 0.00000 -0.00594 -0.00595 0.30874 D2 2.87210 0.00992 0.00000 0.01760 0.01760 2.88970 D3 3.08961 -0.00855 0.00000 -0.01134 -0.01137 3.07824 D4 -0.63616 0.00307 0.00000 0.01219 0.01218 -0.62399 D5 -0.35955 0.01946 0.00000 -0.00704 -0.00692 -0.36646 D6 -2.82122 -0.01482 0.00000 0.02104 0.02091 -2.80031 D7 -3.13907 0.02694 0.00000 -0.00118 -0.00102 -3.14009 D8 0.68244 -0.00734 0.00000 0.02690 0.02680 0.70924 D9 0.31587 0.00009 0.00000 -0.00367 -0.00366 0.31222 D10 3.07228 0.00975 0.00000 0.00950 0.00949 3.08177 D11 2.89189 -0.00806 0.00000 -0.00236 -0.00232 2.88957 D12 -0.63489 0.00160 0.00000 0.01080 0.01083 -0.62406 D13 -3.06697 -0.03103 0.00000 -0.06111 -0.06039 -3.12736 D14 0.67855 0.00684 0.00000 0.04295 0.04234 0.72090 D15 -0.30600 -0.02117 0.00000 -0.04801 -0.04731 -0.35331 D16 -2.84366 0.01670 0.00000 0.05605 0.05542 -2.78825 Item Value Threshold Converged? Maximum Force 0.041277 0.000450 NO RMS Force 0.014836 0.000300 NO Maximum Displacement 0.206632 0.001800 NO RMS Displacement 0.063130 0.001200 NO Predicted change in Energy=-8.876119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004550 0.025482 -0.013375 2 1 0 0.000386 0.009707 1.062687 3 6 0 1.200653 0.121036 -0.663038 4 1 0 2.108962 -0.106679 -0.133430 5 1 0 1.256618 -0.091588 -1.709279 6 6 0 -1.198752 0.395026 -0.669893 7 1 0 -2.116810 0.302401 -0.112692 8 1 0 -1.306710 0.109488 -1.702468 9 1 0 2.249487 2.195541 -1.537004 10 6 0 1.337646 2.132076 -0.969531 11 6 0 0.151636 2.439945 -1.572756 12 1 0 1.471585 2.334105 0.072607 13 1 0 0.111849 2.452903 -2.648128 14 6 0 -1.082255 2.299128 -0.878478 15 1 0 -1.982844 2.548519 -1.423082 16 1 0 -1.109989 2.612777 0.152329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076186 0.000000 3 C 1.364498 2.105033 0.000000 4 H 2.111973 2.427001 1.075808 0.000000 5 H 2.111272 3.045024 1.069093 1.791653 0.000000 6 C 1.419688 2.142017 2.415009 3.388285 2.710343 7 H 2.141663 2.439201 3.367691 4.245578 3.752910 8 H 2.139975 3.060153 2.714299 3.765027 2.571211 9 H 3.474239 4.073661 2.483433 2.699997 2.499285 10 C 2.670040 3.228409 2.038869 2.511178 2.344882 11 C 2.878009 3.588104 2.702843 3.519670 2.765552 12 H 2.736663 2.923613 2.347819 2.531033 3.017501 13 H 3.584105 4.444297 3.250181 4.106534 2.943869 14 C 2.664398 3.190875 3.162621 4.065325 3.446168 15 H 3.507524 4.069130 4.074923 5.045409 4.188816 16 H 2.822011 2.972820 3.494662 4.223593 4.047221 6 7 8 9 10 6 C 0.000000 7 H 1.077906 0.000000 8 H 1.076754 1.794677 0.000000 9 H 3.985485 4.967614 4.126201 0.000000 10 C 3.088761 4.001893 3.408912 1.075875 0.000000 11 C 2.611591 3.441908 2.752204 2.112342 1.365753 12 H 3.382608 4.127801 3.977278 1.793091 1.069956 13 H 3.141011 4.002501 2.897961 2.422875 2.103139 14 C 1.919032 2.375637 2.350290 3.397777 2.427368 15 H 2.412390 2.603866 2.546387 4.248552 3.377097 16 H 2.366927 2.534119 3.121766 3.783386 2.735061 11 12 13 14 15 11 C 0.000000 12 H 2.112034 0.000000 13 H 1.076185 3.043910 0.000000 14 C 1.422793 2.725414 2.140371 0.000000 15 H 2.142474 3.770429 2.428501 1.081596 0.000000 16 H 2.144175 2.597795 3.059576 1.077825 1.802200 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 1.311710 -0.539855 0.260945 2 1 0 1.692115 -0.732229 1.249105 3 6 0 1.398545 0.726391 -0.239992 4 1 0 2.078583 1.427341 0.211207 5 1 0 1.246443 0.897282 -1.284320 6 6 0 0.366474 -1.456779 -0.269426 7 1 0 0.336821 -2.444191 0.161875 8 1 0 0.229370 -1.463623 -1.337393 9 1 0 -0.381991 2.457295 -0.206828 10 6 0 -0.431761 1.482317 0.245333 11 6 0 -1.298795 0.554976 -0.258227 12 1 0 -0.209327 1.488177 1.291896 13 1 0 -1.690928 0.704982 -1.249138 14 6 0 -1.342946 -0.767456 0.264805 15 1 0 -2.044658 -1.452372 -0.191636 16 1 0 -1.275787 -0.880236 1.334608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6008265 4.0893392 2.4833263 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 232.3301708153 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) = -231.620260143 A.U. after 13 cycles Convg = 0.8919D-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 -0.005525469 0.004176735 0.002146764 2 1 0.000086885 -0.000094609 -0.000229571 3 6 0.000312982 -0.024599986 -0.000440937 4 1 0.000898131 0.004001571 0.000865485 5 1 -0.000703589 -0.000348574 -0.003348593 6 6 -0.003206380 0.014764508 -0.000934463 7 1 0.000247843 -0.002481846 -0.000453463 8 1 -0.000152808 -0.000724175 0.000768806 9 1 -0.000025123 -0.002682466 -0.000793378 10 6 0.005792787 0.025962982 0.000305848 11 6 -0.004309904 -0.000881814 -0.001972037 12 1 -0.000334015 0.000384215 0.002720630 13 1 0.000116933 -0.000001339 -0.000042347 14 6 0.004912469 -0.015822876 0.000188442 15 1 0.002189975 -0.001105328 0.002440164 16 1 -0.000300716 -0.000546998 -0.001221351 ------------------------------------------------------------------- Cartesian Forces: Max 0.025962982 RMS 0.006388578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012683680 RMS 0.003962182 Search for a saddle point. Step number 6 out of a maximum of 66 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 --- -0.20801 0.00007 0.01810 0.01849 0.02095 Eigenvalues --- 0.02418 0.02564 0.02681 0.02765 0.02849 Eigenvalues --- 0.03197 0.03470 0.04123 0.07984 0.13366 Eigenvalues --- 0.13806 0.14604 0.15449 0.15517 0.15815 Eigenvalues --- 0.16000 0.16000 0.16023 0.16395 0.16444 Eigenvalues --- 0.18538 0.24811 0.30649 0.33120 0.34259 Eigenvalues --- 0.36498 0.36502 0.36718 0.36727 0.36870 Eigenvalues --- 0.37689 0.38393 0.39586 0.42385 0.52384 Eigenvalues --- 0.56488 0.621751000.000001000.000001000.00000 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 0.00050 -0.06531 0.16065 -0.00180 0.00148 R6 R7 R8 R9 R10 1 0.52707 0.10872 0.07085 0.07516 0.03427 R11 R12 R13 R14 R15 1 -0.36333 -0.10496 -0.05341 -0.31054 -0.13481 R16 R17 R18 R19 R20 1 -0.00291 -0.10372 -0.01654 0.00092 0.06742 R21 R22 A1 A2 A3 1 -0.04808 -0.01278 -0.02624 -0.05472 0.10851 A4 A5 A6 A7 A8 1 0.03261 0.04196 0.03670 -0.15184 -0.08210 A9 A10 A11 A12 A13 1 -0.02237 0.05511 0.03477 0.06327 0.03302 A14 A15 A16 A17 A18 1 -0.06101 0.02950 -0.00636 -0.03170 -0.03447 D1 D2 D3 D4 D5 1 -0.14045 0.09078 -0.06965 0.16159 -0.20116 D6 D7 D8 D9 D10 1 0.16707 -0.27657 0.09166 -0.15289 -0.14152 D11 D12 D13 D14 D15 1 0.15742 0.16879 -0.08375 0.03092 -0.07147 D16 1 0.04320 RFO step: Lambda0=3.573753952D-04 Lambda=-2.83152111D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.03554034 RMS(Int)= 0.00040628 Iteration 2 RMS(Cart)= 0.00061387 RMS(Int)= 0.00016339 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00016339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03370 -0.00023 0.00000 -0.00006 -0.00006 2.03363 R2 2.57853 0.00258 0.00000 -0.00814 -0.00815 2.57038 R3 2.68282 -0.00398 0.00000 -0.00318 -0.00320 2.67963 R4 2.03298 0.00034 0.00000 -0.00125 -0.00125 2.03173 R5 2.02029 0.00064 0.00000 -0.00104 -0.00112 2.01917 R6 3.85290 0.01237 0.00000 0.10211 0.10212 3.95502 R7 4.43673 0.00186 0.00000 0.07692 0.07675 4.51348 R8 4.43119 0.00538 0.00000 0.07359 0.07376 4.50494 R9 2.03695 -0.00441 0.00000 0.00008 0.00006 2.03700 R10 2.03477 -0.00199 0.00000 0.00251 0.00260 2.03737 R11 3.62645 -0.00519 0.00000 0.10761 0.10757 3.73401 R12 4.55876 -0.01268 0.00000 0.09873 0.09871 4.65747 R13 4.47284 -0.00569 0.00000 0.07001 0.07019 4.54304 R14 4.48930 0.00685 0.00000 0.12710 0.12714 4.61645 R15 4.44141 0.00246 0.00000 0.07818 0.07802 4.51942 R16 2.03311 0.00024 0.00000 -0.00103 -0.00103 2.03207 R17 2.58090 0.00341 0.00000 -0.00561 -0.00560 2.57530 R18 2.02192 0.00175 0.00000 -0.00113 -0.00105 2.02088 R19 2.03370 0.00004 0.00000 -0.00047 -0.00047 2.03323 R20 2.68869 0.00048 0.00000 0.00067 0.00068 2.68937 R21 2.04392 0.00473 0.00000 0.00146 0.00147 2.04539 R22 2.03679 0.00212 0.00000 0.00286 0.00275 2.03955 A1 2.07200 0.00136 0.00000 0.00374 0.00361 2.07561 A2 2.05208 0.00199 0.00000 0.00140 0.00131 2.05340 A3 2.09969 -0.00366 0.00000 0.00394 0.00380 2.10349 A4 2.08391 0.00173 0.00000 0.00581 0.00563 2.08955 A5 2.09197 0.00140 0.00000 0.00337 0.00328 2.09525 A6 1.97738 0.00068 0.00000 0.00753 0.00733 1.98470 A7 2.04933 0.00266 0.00000 0.01085 0.01067 2.06000 A8 2.04814 0.00064 0.00000 0.00420 0.00391 2.05204 A9 1.96876 -0.00064 0.00000 0.00883 0.00858 1.97733 A10 2.08258 0.00084 0.00000 0.00283 0.00277 2.08534 A11 1.97850 0.00067 0.00000 0.00559 0.00553 1.98403 A12 2.09017 0.00035 0.00000 0.00173 0.00160 2.09177 A13 2.06708 -0.00022 0.00000 0.00245 0.00193 2.06902 A14 2.11211 0.00193 0.00000 0.01644 0.01594 2.12805 A15 2.04511 -0.00102 0.00000 -0.00007 -0.00064 2.04447 A16 2.04157 -0.00540 0.00000 0.00443 0.00441 2.04598 A17 2.04901 -0.00260 0.00000 -0.00146 -0.00137 2.04764 A18 1.97472 -0.00038 0.00000 0.00252 0.00251 1.97723 D1 0.30874 -0.00327 0.00000 -0.01712 -0.01718 0.29157 D2 2.88970 0.00448 0.00000 0.01823 0.01839 2.90809 D3 3.07824 -0.00377 0.00000 0.01051 0.01048 3.08872 D4 -0.62399 0.00399 0.00000 0.04586 0.04605 -0.57794 D5 -0.36646 0.00216 0.00000 0.01862 0.01871 -0.34775 D6 -2.80031 -0.00131 0.00000 -0.01836 -0.01832 -2.81863 D7 -3.14009 0.00277 0.00000 -0.00918 -0.00908 3.13402 D8 0.70924 -0.00071 0.00000 -0.04616 -0.04611 0.66314 D9 0.31222 -0.00325 0.00000 -0.01370 -0.01377 0.29845 D10 3.08177 -0.00140 0.00000 0.04334 0.04338 3.12515 D11 2.88957 0.00061 0.00000 0.00788 0.00771 2.89728 D12 -0.62406 0.00246 0.00000 0.06493 0.06486 -0.55920 D13 -3.12736 -0.00912 0.00000 -0.05382 -0.05384 3.10199 D14 0.72090 0.00271 0.00000 -0.06248 -0.06263 0.65827 D15 -0.35331 -0.00714 0.00000 0.00300 0.00301 -0.35030 D16 -2.78825 0.00469 0.00000 -0.00567 -0.00577 -2.79402 Item Value Threshold Converged? Maximum Force 0.012684 0.000450 NO RMS Force 0.003962 0.000300 NO Maximum Displacement 0.123557 0.001800 NO RMS Displacement 0.035754 0.001200 NO Predicted change in Energy=-1.159133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009965 0.016972 -0.005857 2 1 0 -0.009165 0.007152 1.070250 3 6 0 1.177091 0.107110 -0.663794 4 1 0 2.093282 -0.101853 -0.141428 5 1 0 1.224474 -0.094467 -1.712038 6 6 0 -1.223031 0.350552 -0.660007 7 1 0 -2.141128 0.257731 -0.102846 8 1 0 -1.323637 0.072793 -1.696874 9 1 0 2.274225 2.260924 -1.540053 10 6 0 1.364103 2.168303 -0.974872 11 6 0 0.170626 2.432415 -1.577409 12 1 0 1.486371 2.358790 0.070301 13 1 0 0.131034 2.454010 -2.652402 14 6 0 -1.066211 2.307427 -0.884610 15 1 0 -1.965624 2.572564 -1.425250 16 1 0 -1.086432 2.609443 0.151356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076152 0.000000 3 C 1.360187 2.103355 0.000000 4 H 2.110958 2.429059 1.075145 0.000000 5 H 2.108865 3.045212 1.068500 1.794909 0.000000 6 C 1.417997 2.141304 2.412439 3.386964 2.700942 7 H 2.146912 2.446265 3.368669 4.249826 3.747108 8 H 2.142052 3.064167 2.705933 3.758357 2.553639 9 H 3.550577 4.136065 2.571079 2.751655 2.584458 10 C 2.730435 3.277036 2.092907 2.525854 2.383913 11 C 2.887343 3.595041 2.693456 3.490152 2.741140 12 H 2.780095 2.960866 2.388433 2.543213 3.043648 13 H 3.600449 4.457007 3.249113 4.085076 2.928247 14 C 2.670963 3.198451 3.150009 4.042195 3.420668 15 H 3.517148 4.078798 4.066318 5.027467 4.167976 16 H 2.811477 2.962564 3.471265 4.188965 4.015427 6 7 8 9 10 6 C 0.000000 7 H 1.077936 0.000000 8 H 1.078130 1.800949 0.000000 9 H 4.081029 5.057044 4.213920 0.000000 10 C 3.177518 4.086241 3.483733 1.075328 0.000000 11 C 2.667969 3.499685 2.795516 2.110908 1.362789 12 H 3.450684 4.195614 4.030488 1.795420 1.069402 13 H 3.198072 4.060369 2.949457 2.422369 2.101475 14 C 1.975955 2.442919 2.391575 3.404450 2.435966 15 H 2.464626 2.671705 2.595146 4.252837 3.384280 16 H 2.404071 2.589894 3.147509 3.778405 2.732786 11 12 13 14 15 11 C 0.000000 12 H 2.109871 0.000000 13 H 1.075939 3.042880 0.000000 14 C 1.423151 2.725833 2.140088 0.000000 15 H 2.146243 3.768108 2.432269 1.082374 0.000000 16 H 2.144800 2.586254 3.060629 1.079281 1.805554 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 -1.415971 -0.162354 0.274451 2 1 0 -1.828406 -0.190595 1.268032 3 6 0 -0.876754 -1.297239 -0.246498 4 1 0 -1.100421 -2.248343 0.202181 5 1 0 -0.658577 -1.355436 -1.290866 6 6 0 -1.082111 1.106382 -0.263658 7 1 0 -1.538294 1.978780 0.175393 8 1 0 -0.963750 1.179556 -1.332770 9 1 0 1.606116 -1.963586 -0.204246 10 6 0 1.148520 -1.099184 0.242683 11 6 0 1.403285 0.136443 -0.272598 12 1 0 0.951476 -1.209706 1.287948 13 1 0 1.819140 0.204932 -1.262557 14 6 0 0.810458 1.313103 0.265347 15 1 0 1.095065 2.258355 -0.178536 16 1 0 0.693088 1.363140 1.337060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731813 3.9840648 2.4421184 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 231.0053128557 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) = -231.620409916 A.U. after 14 cycles Convg = 0.9029D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006490329 0.003080926 0.002135226 2 1 0.000118872 0.000017341 -0.000287431 3 6 0.005365981 -0.022163018 0.000240347 4 1 0.000837351 0.002699718 0.000708390 5 1 -0.000388742 -0.000092850 -0.003346146 6 6 0.001668644 0.020823981 -0.003439342 7 1 0.000867584 -0.000437100 -0.000675970 8 1 -0.000196746 -0.000255379 0.002095891 9 1 0.000244828 -0.005547966 -0.001057026 10 6 -0.000003855 0.021803337 0.000933685 11 6 -0.008016289 0.002489554 -0.001092322 12 1 -0.000269400 -0.000524557 0.003059172 13 1 0.000227164 -0.000444937 -0.000225235 14 6 0.003490824 -0.018266449 0.001012941 15 1 0.002968568 -0.002154252 0.002453516 16 1 -0.000424454 -0.001028349 -0.002515696 ------------------------------------------------------------------- Cartesian Forces: Max 0.022163018 RMS 0.006477699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009817792 RMS 0.003411695 Search for a saddle point. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 Eigenvalues --- -0.18034 0.00859 0.01603 0.01829 0.01869 Eigenvalues --- 0.02148 0.02445 0.02599 0.02693 0.02802 Eigenvalues --- 0.02953 0.03388 0.04119 0.08183 0.13456 Eigenvalues --- 0.13737 0.14800 0.15538 0.15639 0.15848 Eigenvalues --- 0.16000 0.16001 0.16052 0.16427 0.16489 Eigenvalues --- 0.18658 0.24725 0.31371 0.33255 0.34308 Eigenvalues --- 0.36499 0.36502 0.36720 0.36729 0.36879 Eigenvalues --- 0.37777 0.38440 0.39695 0.42647 0.54404 Eigenvalues --- 0.57004 0.757041000.000001000.000001000.00000 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 0.00028 -0.05951 0.14990 -0.00119 0.00029 R6 R7 R8 R9 R10 1 0.56641 0.23514 0.18943 0.07193 0.03057 R11 R12 R13 R14 R15 1 -0.34499 -0.06293 -0.07102 -0.25233 -0.16120 R16 R17 R18 R19 R20 1 -0.00228 -0.09844 -0.01507 0.00105 0.06231 R21 R22 A1 A2 A3 1 -0.03784 -0.01035 -0.02354 -0.04716 0.10543 A4 A5 A6 A7 A8 1 0.01807 0.02963 0.01707 -0.12755 -0.05872 A9 A10 A11 A12 A13 1 -0.00348 0.03040 0.00874 0.04007 0.03846 A14 A15 A16 A17 A18 1 -0.03517 0.03378 -0.02671 -0.03626 -0.03885 D1 D2 D3 D4 D5 1 -0.07966 0.06381 0.02468 0.16815 -0.14700 D6 D7 D8 D9 D10 1 0.14125 -0.25408 0.03417 -0.07674 0.06597 D11 D12 D13 D14 D15 1 0.08803 0.23074 -0.21059 -0.05106 -0.06875 D16 1 0.09078 RFO step: Lambda0=1.550818110D-03 Lambda=-3.19983395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.04033452 RMS(Int)= 0.00098519 Iteration 2 RMS(Cart)= 0.00134393 RMS(Int)= 0.00035513 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00035513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 -0.00029 0.00000 -0.00026 -0.00026 2.03337 R2 2.57038 0.00700 0.00000 0.00370 0.00371 2.57409 R3 2.67963 0.00092 0.00000 -0.00085 -0.00083 2.67879 R4 2.03173 0.00053 0.00000 0.00075 0.00075 2.03248 R5 2.01917 0.00184 0.00000 0.00129 0.00135 2.02052 R6 3.95502 0.00982 0.00000 -0.07231 -0.07233 3.88269 R7 4.51348 0.00224 0.00000 -0.07827 -0.07814 4.43534 R8 4.50494 0.00301 0.00000 -0.06507 -0.06520 4.43974 R9 2.03700 0.00322 0.00000 -0.00548 -0.00543 2.03158 R10 2.03737 -0.00048 0.00000 -0.00243 -0.00248 2.03489 R11 3.73401 -0.00636 0.00000 -0.07058 -0.07037 3.66364 R12 4.65747 -0.00266 0.00000 -0.12903 -0.12907 4.52840 R13 4.54304 -0.00152 0.00000 -0.04290 -0.04306 4.49998 R14 4.61645 -0.00697 0.00000 -0.03084 -0.03094 4.58551 R15 4.51942 -0.00252 0.00000 -0.01093 -0.01083 4.50859 R16 2.03207 0.00028 0.00000 0.00051 0.00051 2.03258 R17 2.57530 -0.00019 0.00000 0.00511 0.00509 2.58039 R18 2.02088 0.00178 0.00000 0.00100 0.00093 2.02181 R19 2.03323 0.00021 0.00000 0.00001 0.00001 2.03324 R20 2.68937 -0.00840 0.00000 0.00367 0.00366 2.69303 R21 2.04539 -0.00256 0.00000 0.00349 0.00351 2.04890 R22 2.03955 -0.00181 0.00000 0.00065 0.00074 2.04029 A1 2.07561 -0.00164 0.00000 -0.00067 -0.00078 2.07484 A2 2.05340 -0.00184 0.00000 0.00100 0.00085 2.05424 A3 2.10349 0.00410 0.00000 -0.00847 -0.00856 2.09493 A4 2.08955 0.00105 0.00000 0.00254 0.00249 2.09203 A5 2.09525 0.00091 0.00000 0.00408 0.00396 2.09921 A6 1.98470 0.00038 0.00000 0.00248 0.00242 1.98712 A7 2.06000 -0.00410 0.00000 -0.00865 -0.00894 2.05106 A8 2.05204 -0.00118 0.00000 -0.00797 -0.00816 2.04388 A9 1.97733 0.00014 0.00000 -0.00792 -0.00823 1.96910 A10 2.08534 0.00208 0.00000 0.00531 0.00510 2.09044 A11 1.98403 0.00056 0.00000 0.00472 0.00448 1.98851 A12 2.09177 0.00091 0.00000 0.00747 0.00731 2.09908 A13 2.06902 0.00314 0.00000 -0.00797 -0.00943 2.05958 A14 2.12805 -0.00717 0.00000 -0.01056 -0.01195 2.11609 A15 2.04447 0.00331 0.00000 -0.00777 -0.00920 2.03528 A16 2.04598 -0.00026 0.00000 -0.01467 -0.01484 2.03115 A17 2.04764 -0.00014 0.00000 -0.00513 -0.00537 2.04227 A18 1.97723 -0.00050 0.00000 0.00125 0.00107 1.97830 D1 0.29157 -0.00325 0.00000 -0.02072 -0.02075 0.27081 D2 2.90809 0.00187 0.00000 -0.00054 -0.00064 2.90744 D3 3.08872 -0.00161 0.00000 -0.04723 -0.04722 3.04150 D4 -0.57794 0.00351 0.00000 -0.02705 -0.02711 -0.60505 D5 -0.34775 -0.00431 0.00000 -0.01889 -0.01885 -0.36660 D6 -2.81863 0.00340 0.00000 0.02121 0.02108 -2.79755 D7 3.13402 -0.00595 0.00000 0.00758 0.00759 -3.14158 D8 0.66314 0.00176 0.00000 0.04768 0.04752 0.71066 D9 0.29845 -0.00383 0.00000 -0.02899 -0.02917 0.26927 D10 3.12515 -0.00582 0.00000 -0.12701 -0.12692 2.99823 D11 2.89728 0.00360 0.00000 0.00827 0.00828 2.90556 D12 -0.55920 0.00161 0.00000 -0.08975 -0.08947 -0.64867 D13 3.10199 0.00027 0.00000 0.07798 0.07787 -3.10332 D14 0.65827 0.00175 0.00000 0.10378 0.10371 0.76198 D15 -0.35030 -0.00169 0.00000 -0.01876 -0.01861 -0.36891 D16 -2.79402 -0.00021 0.00000 0.00704 0.00722 -2.78680 Item Value Threshold Converged? Maximum Force 0.009818 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.142793 0.001800 NO RMS Displacement 0.040423 0.001200 NO Predicted change in Energy=-9.120870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025532 0.024496 -0.008853 2 1 0 -0.025443 0.020266 1.067153 3 6 0 1.161878 0.139262 -0.666377 4 1 0 2.084405 -0.026290 -0.138808 5 1 0 1.220001 -0.066313 -1.714032 6 6 0 -1.235852 0.359556 -0.666368 7 1 0 -2.149362 0.253908 -0.109499 8 1 0 -1.336000 0.055798 -1.694586 9 1 0 2.278946 2.185558 -1.559294 10 6 0 1.375043 2.159074 -0.976913 11 6 0 0.181330 2.468576 -1.563262 12 1 0 1.525838 2.338944 0.066919 13 1 0 0.135621 2.484929 -2.638111 14 6 0 -1.051763 2.278235 -0.874688 15 1 0 -1.953787 2.515363 -1.427575 16 1 0 -1.089310 2.588504 0.158762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076014 0.000000 3 C 1.362150 2.104523 0.000000 4 H 2.114546 2.430632 1.075544 0.000000 5 H 2.113583 3.048543 1.069215 1.797256 0.000000 6 C 1.417556 2.141332 2.407828 3.383978 2.703734 7 H 2.138554 2.439289 3.359697 4.243131 3.745621 8 H 2.135416 3.057127 2.702512 3.758505 2.558990 9 H 3.519186 4.110586 2.496491 2.635886 2.493237 10 C 2.730416 3.273235 2.054631 2.445696 2.349410 11 C 2.903878 3.599453 2.681712 3.446030 2.743580 12 H 2.787321 2.963648 2.347081 2.438986 3.008419 13 H 3.604538 4.453031 3.231577 4.043575 2.922095 14 C 2.623386 3.150001 3.085255 3.960796 3.370803 15 H 3.454759 4.020907 3.991572 4.942461 4.101224 16 H 2.780980 2.924523 3.427461 4.122883 3.986017 6 7 8 9 10 6 C 0.000000 7 H 1.075065 0.000000 8 H 1.076815 1.792570 0.000000 9 H 4.060222 5.044114 4.197858 0.000000 10 C 3.186138 4.099206 3.505506 1.075597 0.000000 11 C 2.694585 3.528499 2.853250 2.116626 1.365484 12 H 3.476006 4.229136 4.062730 1.798684 1.069896 13 H 3.207167 4.073387 2.992755 2.418121 2.098077 14 C 1.938714 2.426548 2.385843 3.401601 2.431879 15 H 2.396325 2.624834 2.549983 4.247605 3.378039 16 H 2.381286 2.577986 3.148071 3.802529 2.747217 11 12 13 14 15 11 C 0.000000 12 H 2.117073 0.000000 13 H 1.075944 3.044865 0.000000 14 C 1.425090 2.744875 2.135945 0.000000 15 H 2.139936 3.791099 2.414943 1.084233 0.000000 16 H 2.143426 2.628634 3.055107 1.079674 1.808075 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 1.311635 0.551947 0.267770 2 1 0 1.694350 0.699973 1.262468 3 6 0 0.446499 1.469259 -0.247527 4 1 0 0.348790 2.433902 0.217994 5 1 0 0.218979 1.468278 -1.292254 6 6 0 1.355608 -0.760269 -0.266665 7 1 0 2.053365 -1.451497 0.170489 8 1 0 1.287171 -0.856673 -1.336971 9 1 0 -2.049896 1.450586 -0.258754 10 6 0 -1.412278 0.736884 0.232145 11 6 0 -1.329854 -0.539757 -0.245285 12 1 0 -1.259991 0.934445 1.272557 13 1 0 -1.701353 -0.733501 -1.236299 14 6 0 -0.371188 -1.460580 0.268453 15 1 0 -0.350277 -2.441598 -0.192772 16 1 0 -0.243676 -1.488827 1.340199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6130309 4.0266192 2.4624662 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 231.7874709119 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) = -231.619892012 A.U. after 14 cycles Convg = 0.9725D-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 -0.000612342 0.003098451 0.001548953 2 1 0.000192062 0.000141011 -0.000115088 3 6 0.006377979 -0.023932704 0.001825146 4 1 -0.000056172 -0.000881594 0.000366773 5 1 -0.000887888 -0.001132865 -0.002694976 6 6 0.006001740 0.018858323 -0.003764140 7 1 -0.001509771 0.001059027 0.000532104 8 1 -0.000049775 0.001280614 0.000007834 9 1 -0.000150831 -0.000833348 -0.000410940 10 6 -0.000002589 0.022710192 0.001606534 11 6 -0.006258060 -0.009940301 -0.002526992 12 1 -0.000386162 0.000531484 0.002495019 13 1 0.000379614 0.000448129 -0.000565776 14 6 -0.005402321 -0.011503064 -0.000248381 15 1 0.003626410 0.001706316 0.004239578 16 1 -0.001261895 -0.001609671 -0.002295647 ------------------------------------------------------------------- Cartesian Forces: Max 0.023932704 RMS 0.006335397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017199460 RMS 0.005787617 Search for a saddle point. Step number 8 out of a maximum of 66 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 --- -0.14632 0.01143 0.01658 0.01830 0.01924 Eigenvalues --- 0.02121 0.02486 0.02628 0.02751 0.02826 Eigenvalues --- 0.03259 0.03606 0.05030 0.08164 0.13378 Eigenvalues --- 0.13803 0.14571 0.15377 0.15487 0.15941 Eigenvalues --- 0.16001 0.16034 0.16103 0.16449 0.17014 Eigenvalues --- 0.18935 0.24912 0.31295 0.33201 0.34333 Eigenvalues --- 0.36500 0.36503 0.36720 0.36729 0.36888 Eigenvalues --- 0.37811 0.38479 0.39933 0.42594 0.55194 Eigenvalues --- 0.57315 0.932491000.000001000.000001000.00000 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 0.00033 -0.07642 0.15263 -0.00272 -0.00396 R6 R7 R8 R9 R10 1 0.55324 0.20979 0.17949 0.06376 0.03248 R11 R12 R13 R14 R15 1 -0.33873 -0.19003 -0.06675 -0.07882 -0.08579 R16 R17 R18 R19 R20 1 -0.00356 -0.10432 -0.02014 -0.00042 0.08462 R21 R22 A1 A2 A3 1 -0.02664 -0.00505 -0.01863 -0.04539 0.09851 A4 A5 A6 A7 A8 1 0.02883 0.04570 0.03196 -0.14699 -0.08326 A9 A10 A11 A12 A13 1 -0.01464 0.04373 0.02276 0.05894 0.01661 A14 A15 A16 A17 A18 1 -0.02539 0.00723 -0.05785 -0.05642 -0.03332 D1 D2 D3 D4 D5 1 -0.15580 0.09212 -0.06184 0.18609 -0.16273 D6 D7 D8 D9 D10 1 0.18379 -0.26071 0.08581 -0.16648 -0.16869 D11 D12 D13 D14 D15 1 0.12064 0.11843 -0.09381 0.11587 -0.09374 D16 1 0.11593 RFO step: Lambda0=3.018878904D-03 Lambda=-3.39369160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03630924 RMS(Int)= 0.00120579 Iteration 2 RMS(Cart)= 0.00119033 RMS(Int)= 0.00058081 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00058081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00012 0.00000 -0.00048 -0.00048 2.03289 R2 2.57409 0.00622 0.00000 0.01920 0.01922 2.59331 R3 2.67879 0.00767 0.00000 -0.01925 -0.01922 2.65957 R4 2.03248 0.00027 0.00000 0.00148 0.00148 2.03396 R5 2.02052 0.00200 0.00000 0.00394 0.00415 2.02467 R6 3.88269 0.01256 0.00000 -0.04348 -0.04349 3.83920 R7 4.43534 0.00570 0.00000 -0.00481 -0.00442 4.43092 R8 4.43974 0.00168 0.00000 0.03740 0.03701 4.47675 R9 2.03158 0.01228 0.00000 -0.00293 -0.00287 2.02871 R10 2.03489 0.00434 0.00000 -0.00613 -0.00634 2.02855 R11 3.66364 -0.00700 0.00000 0.03727 0.03738 3.70102 R12 4.52840 0.00861 0.00000 0.08378 0.08380 4.61220 R13 4.49998 0.00326 0.00000 -0.04074 -0.04114 4.45884 R14 4.58551 -0.01720 0.00000 -0.08402 -0.08412 4.50139 R15 4.50859 -0.00782 0.00000 -0.02461 -0.02425 4.48434 R16 2.03258 0.00008 0.00000 0.00118 0.00118 2.03377 R17 2.58039 -0.00178 0.00000 0.01277 0.01274 2.59313 R18 2.02181 -0.00029 0.00000 0.00660 0.00641 2.02822 R19 2.03324 0.00056 0.00000 0.00066 0.00066 2.03390 R20 2.69303 -0.00848 0.00000 -0.02710 -0.02713 2.66590 R21 2.04890 -0.01004 0.00000 -0.00240 -0.00241 2.04649 R22 2.04029 -0.00457 0.00000 -0.00300 -0.00277 2.03752 A1 2.07484 -0.00391 0.00000 -0.00301 -0.00301 2.07183 A2 2.05424 -0.00444 0.00000 0.00258 0.00244 2.05668 A3 2.09493 0.01009 0.00000 -0.00507 -0.00507 2.08986 A4 2.09203 -0.00029 0.00000 -0.00464 -0.00505 2.08699 A5 2.09921 -0.00067 0.00000 -0.00934 -0.00995 2.08926 A6 1.98712 0.00082 0.00000 -0.00976 -0.01023 1.97690 A7 2.05106 -0.00816 0.00000 0.02848 0.02648 2.07754 A8 2.04388 -0.00281 0.00000 0.02651 0.02475 2.06863 A9 1.96910 0.00026 0.00000 0.01605 0.01373 1.98284 A10 2.09044 0.00011 0.00000 -0.00596 -0.00660 2.08384 A11 1.98851 0.00054 0.00000 -0.00848 -0.00923 1.97928 A12 2.09908 0.00150 0.00000 -0.01431 -0.01478 2.08430 A13 2.05958 0.00287 0.00000 0.01338 0.01298 2.07256 A14 2.11609 -0.00713 0.00000 -0.01179 -0.01218 2.10391 A15 2.03528 0.00444 0.00000 0.01638 0.01611 2.05138 A16 2.03115 0.00543 0.00000 0.01592 0.01552 2.04666 A17 2.04227 0.00325 0.00000 0.01392 0.01328 2.05555 A18 1.97830 -0.00266 0.00000 0.00414 0.00362 1.98192 D1 0.27081 -0.00129 0.00000 0.04990 0.04978 0.32059 D2 2.90744 -0.00140 0.00000 -0.00608 -0.00628 2.90117 D3 3.04150 0.00297 0.00000 0.03388 0.03380 3.07530 D4 -0.60505 0.00287 0.00000 -0.02211 -0.02226 -0.62731 D5 -0.36660 -0.00822 0.00000 0.04004 0.04053 -0.32607 D6 -2.79755 0.00657 0.00000 -0.06521 -0.06601 -2.86356 D7 -3.14158 -0.01251 0.00000 0.05702 0.05750 -3.08408 D8 0.71066 0.00229 0.00000 -0.04823 -0.04904 0.66161 D9 0.26927 -0.00150 0.00000 0.05022 0.05003 0.31930 D10 2.99823 0.00009 0.00000 0.10311 0.10296 3.10119 D11 2.90556 0.00346 0.00000 -0.01649 -0.01605 2.88951 D12 -0.64867 0.00505 0.00000 0.03640 0.03687 -0.61179 D13 -3.10332 0.00296 0.00000 -0.05604 -0.05592 3.12394 D14 0.76198 -0.00397 0.00000 -0.10290 -0.10280 0.65918 D15 -0.36891 0.00423 0.00000 -0.00441 -0.00422 -0.37313 D16 -2.78680 -0.00270 0.00000 -0.05126 -0.05109 -2.83789 Item Value Threshold Converged? Maximum Force 0.017199 0.000450 NO RMS Force 0.005788 0.000300 NO Maximum Displacement 0.099610 0.001800 NO RMS Displacement 0.036264 0.001200 NO Predicted change in Energy=-2.574579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018991 0.027270 -0.007638 2 1 0 -0.016527 0.055195 1.067756 3 6 0 1.176321 0.137979 -0.672644 4 1 0 2.096486 -0.046840 -0.145753 5 1 0 1.228827 -0.106136 -1.714550 6 6 0 -1.218884 0.345763 -0.670621 7 1 0 -2.142231 0.306620 -0.124363 8 1 0 -1.319711 0.077562 -1.705137 9 1 0 2.271415 2.225192 -1.532806 10 6 0 1.357584 2.139403 -0.970836 11 6 0 0.163276 2.436724 -1.577654 12 1 0 1.480854 2.338845 0.076529 13 1 0 0.120104 2.458052 -2.652870 14 6 0 -1.052997 2.286067 -0.878972 15 1 0 -1.962530 2.551915 -1.403254 16 1 0 -1.066983 2.546256 0.167278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075759 0.000000 3 C 1.372320 2.111571 0.000000 4 H 2.121276 2.438819 1.076325 0.000000 5 H 2.118584 3.052566 1.071409 1.793732 0.000000 6 C 1.407383 2.133552 2.404202 3.379542 2.699127 7 H 2.144716 2.450098 3.367765 4.253482 3.750079 8 H 2.139137 3.063940 2.701827 3.757334 2.555167 9 H 3.521783 4.087357 2.509097 2.667704 2.560295 10 C 2.698855 3.223036 2.031619 2.450796 2.368995 11 C 2.881604 3.564016 2.670119 3.457707 2.760485 12 H 2.756810 2.905123 2.344742 2.473844 3.041285 13 H 3.595178 4.431191 3.227945 4.057857 2.946993 14 C 2.632595 3.137007 3.102695 3.987394 3.409919 15 H 3.478350 4.015773 4.026570 4.981009 4.164960 16 H 2.733893 2.849510 3.396716 4.102398 3.980854 6 7 8 9 10 6 C 0.000000 7 H 1.073545 0.000000 8 H 1.073463 1.796623 0.000000 9 H 4.056822 5.014469 4.187863 0.000000 10 C 3.153643 4.040336 3.458077 1.076223 0.000000 11 C 2.665558 3.459012 2.789471 2.119199 1.372224 12 H 3.437906 4.158971 4.016330 1.796625 1.073287 13 H 3.191233 4.017483 2.939047 2.436576 2.112376 14 C 1.958497 2.382032 2.373011 3.388645 2.416785 15 H 2.440669 2.590213 2.574251 4.248508 3.373471 16 H 2.359517 2.501436 3.108739 3.760088 2.709124 11 12 13 14 15 11 C 0.000000 12 H 2.117053 0.000000 13 H 1.076294 3.052126 0.000000 14 C 1.410736 2.708536 2.133650 0.000000 15 H 2.136056 3.753938 2.430579 1.082958 0.000000 16 H 2.137831 2.557876 3.061077 1.078208 1.807929 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 -1.376033 -0.334873 0.272424 2 1 0 -1.750577 -0.409852 1.278084 3 6 0 -0.668725 -1.389505 -0.247894 4 1 0 -0.747325 -2.359910 0.211032 5 1 0 -0.479594 -1.433689 -1.301551 6 6 0 -1.214514 0.951775 -0.274545 7 1 0 -1.732309 1.777797 0.174981 8 1 0 -1.095819 1.045800 -1.337274 9 1 0 1.814611 -1.745979 -0.208753 10 6 0 1.252944 -0.944074 0.238165 11 6 0 1.376706 0.326732 -0.264562 12 1 0 1.075968 -1.080886 1.287883 13 1 0 1.782030 0.455094 -1.253321 14 6 0 0.615469 1.386891 0.270933 15 1 0 0.767410 2.371090 -0.154584 16 1 0 0.450521 1.398870 1.336382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6097018 4.0716752 2.4868683 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 232.3072583810 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) = -231.619218915 A.U. after 15 cycles Convg = 0.9014D-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 -0.003315078 0.002161308 -0.000485345 2 1 0.000062236 -0.000652844 -0.000009418 3 6 0.006286746 -0.017232509 -0.000100322 4 1 -0.000365180 0.000574218 0.000627329 5 1 -0.001028445 -0.000456347 -0.001784028 6 6 0.002194837 0.015872870 -0.000892093 7 1 -0.001441730 -0.003921057 0.001401516 8 1 0.000067083 -0.001700134 -0.000715212 9 1 -0.000196345 -0.003880348 -0.000700178 10 6 0.002374135 0.015586885 0.003349720 11 6 -0.006044064 -0.001144168 -0.000208348 12 1 -0.000405471 0.001351590 0.000095923 13 1 0.000540572 0.000358204 0.000276577 14 6 -0.000878195 -0.005929659 -0.001400527 15 1 0.002732402 -0.002079965 0.003189515 16 1 -0.000583503 0.001091957 -0.002645108 ------------------------------------------------------------------- Cartesian Forces: Max 0.017232509 RMS 0.004615808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008497885 RMS 0.003430098 Search for a saddle point. Step number 9 out of a maximum of 66 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 9 Eigenvalues --- -0.07342 0.00774 0.01390 0.01783 0.01832 Eigenvalues --- 0.02360 0.02510 0.02605 0.02741 0.03005 Eigenvalues --- 0.03236 0.04105 0.05124 0.08017 0.13324 Eigenvalues --- 0.13757 0.14659 0.15407 0.15529 0.15961 Eigenvalues --- 0.16006 0.16037 0.16142 0.16513 0.17069 Eigenvalues --- 0.18810 0.24985 0.31419 0.33214 0.34413 Eigenvalues --- 0.36503 0.36504 0.36720 0.36729 0.36914 Eigenvalues --- 0.37860 0.38491 0.40017 0.42473 0.55317 Eigenvalues --- 0.57441 1.026981000.000001000.000001000.00000 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 -0.00005 -0.09696 0.15192 -0.00210 -0.00721 R6 R7 R8 R9 R10 1 0.55165 0.15846 0.25213 0.03974 0.01689 R11 R12 R13 R14 R15 1 -0.35360 -0.15259 -0.18560 -0.18234 -0.08310 R16 R17 R18 R19 R20 1 -0.00334 -0.11797 -0.00857 0.00011 0.10564 R21 R22 A1 A2 A3 1 -0.00301 0.01062 -0.00628 -0.03696 0.06662 A4 A5 A6 A7 A8 1 0.03916 0.06191 0.02664 -0.10775 -0.04645 A9 A10 A11 A12 A13 1 0.01692 0.05284 0.02273 0.06125 0.02680 A14 A15 A16 A17 A18 1 -0.03060 0.00308 -0.08514 -0.06380 -0.00758 D1 D2 D3 D4 D5 1 -0.13791 0.12258 -0.07947 0.18102 -0.12757 D6 D7 D8 D9 D10 1 0.10864 -0.19194 0.04427 -0.14839 -0.14981 D11 D12 D13 D14 D15 1 0.12137 0.11995 -0.16822 0.06641 -0.16476 D16 1 0.06987 RFO step: Lambda0=1.843997010D-03 Lambda=-1.39161269D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04122084 RMS(Int)= 0.00123602 Iteration 2 RMS(Cart)= 0.00120184 RMS(Int)= 0.00042222 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00042222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 -0.00003 0.00000 -0.00023 -0.00023 2.03266 R2 2.59331 0.00515 0.00000 0.02464 0.02461 2.61792 R3 2.65957 0.00291 0.00000 -0.02792 -0.02795 2.63162 R4 2.03396 -0.00010 0.00000 0.00034 0.00034 2.03430 R5 2.02467 0.00112 0.00000 0.00440 0.00412 2.02879 R6 3.83920 0.00663 0.00000 -0.06147 -0.06146 3.77775 R7 4.43092 0.00534 0.00000 0.07724 0.07672 4.50764 R8 4.47675 0.00129 0.00000 -0.00606 -0.00554 4.47121 R9 2.02871 0.00526 0.00000 0.00213 0.00207 2.03078 R10 2.02855 0.00344 0.00000 0.00116 0.00141 2.02996 R11 3.70102 -0.00362 0.00000 0.08695 0.08689 3.78791 R12 4.61220 0.00242 0.00000 -0.01647 -0.01654 4.59566 R13 4.45884 0.00239 0.00000 0.07166 0.07215 4.53099 R14 4.50139 -0.00541 0.00000 0.09933 0.09943 4.60082 R15 4.48434 -0.00403 0.00000 -0.00497 -0.00544 4.47890 R16 2.03377 -0.00011 0.00000 0.00054 0.00054 2.03431 R17 2.59313 0.00101 0.00000 0.02411 0.02414 2.61726 R18 2.02822 -0.00238 0.00000 -0.00033 -0.00004 2.02818 R19 2.03390 -0.00029 0.00000 -0.00026 -0.00026 2.03364 R20 2.66590 -0.00527 0.00000 -0.03002 -0.02999 2.63591 R21 2.04649 -0.00586 0.00000 -0.00670 -0.00666 2.03983 R22 2.03752 -0.00366 0.00000 -0.00868 -0.00896 2.02856 A1 2.07183 -0.00282 0.00000 -0.00478 -0.00486 2.06697 A2 2.05668 -0.00311 0.00000 0.00375 0.00384 2.06052 A3 2.08986 0.00716 0.00000 0.00420 0.00414 2.09400 A4 2.08699 -0.00022 0.00000 -0.00956 -0.01021 2.07678 A5 2.08926 -0.00053 0.00000 -0.01893 -0.01929 2.06997 A6 1.97690 0.00117 0.00000 -0.00244 -0.00322 1.97368 A7 2.07754 -0.00507 0.00000 0.01224 0.01222 2.08977 A8 2.06863 -0.00265 0.00000 0.00332 0.00300 2.07163 A9 1.98284 0.00110 0.00000 -0.00354 -0.00363 1.97921 A10 2.08384 0.00144 0.00000 -0.00728 -0.00745 2.07639 A11 1.97928 0.00055 0.00000 0.00026 0.00005 1.97933 A12 2.08430 0.00115 0.00000 -0.00998 -0.01042 2.07388 A13 2.07256 0.00113 0.00000 -0.00755 -0.00750 2.06506 A14 2.10391 -0.00410 0.00000 0.00204 0.00208 2.10599 A15 2.05138 0.00245 0.00000 0.00321 0.00310 2.05448 A16 2.04666 0.00357 0.00000 0.03141 0.03013 2.07679 A17 2.05555 0.00045 0.00000 0.02159 0.02060 2.07616 A18 1.98192 -0.00155 0.00000 -0.00092 -0.00240 1.97952 D1 0.32059 -0.00175 0.00000 0.02357 0.02339 0.34398 D2 2.90117 -0.00054 0.00000 -0.03829 -0.03772 2.86345 D3 3.07530 0.00103 0.00000 0.03343 0.03322 3.10852 D4 -0.62731 0.00224 0.00000 -0.02843 -0.02789 -0.65520 D5 -0.32607 -0.00570 0.00000 0.02192 0.02201 -0.30406 D6 -2.86356 0.00559 0.00000 0.00193 0.00224 -2.86132 D7 -3.08408 -0.00850 0.00000 0.01401 0.01411 -3.06997 D8 0.66161 0.00279 0.00000 -0.00598 -0.00566 0.65595 D9 0.31930 -0.00279 0.00000 0.01480 0.01474 0.33405 D10 3.10119 -0.00390 0.00000 0.00820 0.00816 3.10935 D11 2.88951 0.00342 0.00000 -0.01775 -0.01808 2.87142 D12 -0.61179 0.00231 0.00000 -0.02435 -0.02466 -0.63646 D13 3.12394 0.00327 0.00000 0.06994 0.07024 -3.08900 D14 0.65918 0.00020 0.00000 -0.00682 -0.00752 0.65166 D15 -0.37313 0.00193 0.00000 0.06127 0.06158 -0.31155 D16 -2.83789 -0.00113 0.00000 -0.01550 -0.01618 -2.85407 Item Value Threshold Converged? Maximum Force 0.008498 0.000450 NO RMS Force 0.003430 0.000300 NO Maximum Displacement 0.109081 0.001800 NO RMS Displacement 0.041429 0.001200 NO Predicted change in Energy= 2.311802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015474 0.018080 -0.015282 2 1 0 0.003809 0.007527 1.060129 3 6 0 1.183669 0.156331 -0.695079 4 1 0 2.103031 -0.069271 -0.182492 5 1 0 1.213282 -0.088515 -1.739954 6 6 0 -1.214140 0.342068 -0.645798 7 1 0 -2.135562 0.296706 -0.094638 8 1 0 -1.328435 0.108059 -1.687963 9 1 0 2.274424 2.197017 -1.496782 10 6 0 1.356274 2.133043 -0.938406 11 6 0 0.162569 2.432552 -1.573683 12 1 0 1.468958 2.387774 0.098086 13 1 0 0.137887 2.413283 -2.649385 14 6 0 -1.051204 2.324316 -0.894943 15 1 0 -1.968757 2.516917 -1.429899 16 1 0 -1.094319 2.603979 0.140557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075635 0.000000 3 C 1.385345 2.120134 0.000000 4 H 2.126887 2.440642 1.076507 0.000000 5 H 2.120307 3.051642 1.073588 1.793799 0.000000 6 C 1.392594 2.122617 2.405496 3.374533 2.697212 7 H 2.139791 2.448269 3.376023 4.255271 3.751029 8 H 2.128338 3.055648 2.701632 3.751379 2.549837 9 H 3.490880 4.060462 2.448852 2.625414 2.531562 10 C 2.684571 3.215762 1.999098 2.445249 2.366061 11 C 2.879234 3.583701 2.644953 3.458313 2.736316 12 H 2.798542 2.955970 2.385338 2.553006 3.094474 13 H 3.563569 4.423362 3.163354 4.013780 2.870981 14 C 2.676802 3.209808 3.120059 4.023189 3.415215 15 H 3.472844 4.048245 4.006259 4.982353 4.124291 16 H 2.806255 2.965309 3.446520 4.180152 4.013835 6 7 8 9 10 6 C 0.000000 7 H 1.074642 0.000000 8 H 1.074211 1.796030 0.000000 9 H 4.041668 5.002516 4.169039 0.000000 10 C 3.146464 4.034477 3.445295 1.076510 0.000000 11 C 2.669535 3.468547 2.763950 2.126340 1.384996 12 H 3.455038 4.171603 4.026472 1.796877 1.073267 13 H 3.183123 4.021841 2.896289 2.437223 2.119068 14 C 2.004477 2.434650 2.370133 3.382043 2.415456 15 H 2.431919 2.596167 2.505834 4.255748 3.383009 16 H 2.397698 2.542246 3.102888 3.767615 2.718703 11 12 13 14 15 11 C 0.000000 12 H 2.122138 0.000000 13 H 1.076158 3.053031 0.000000 14 C 1.394865 2.709493 2.121302 0.000000 15 H 2.137835 3.764213 2.436357 1.079433 0.000000 16 H 2.132550 2.572729 3.055891 1.073467 1.799598 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 1.409624 -0.190373 -0.269497 2 1 0 1.814497 -0.246390 -1.264450 3 6 0 0.790490 -1.313310 0.254779 4 1 0 1.000123 -2.275546 -0.179990 5 1 0 0.618612 -1.358239 1.313566 6 6 0 1.123279 1.069052 0.251246 7 1 0 1.554538 1.943401 -0.200844 8 1 0 0.971564 1.167050 1.310165 9 1 0 -1.576541 -1.938065 0.193784 10 6 0 -1.126392 -1.070951 -0.258271 11 6 0 -1.393314 0.178782 0.275711 12 1 0 -0.995242 -1.162959 -1.319513 13 1 0 -1.770176 0.234005 1.282210 14 6 0 -0.798833 1.322192 -0.258005 15 1 0 -0.987219 2.276652 0.209639 16 1 0 -0.659278 1.387739 -1.320342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6002067 4.0667677 2.4832003 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 232.1796209038 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) = -231.618940489 A.U. after 14 cycles Convg = 0.5378D-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 -0.005588270 0.003943606 0.002453124 2 1 0.000256520 -0.000037823 0.000179995 3 6 0.006286629 -0.005377304 -0.002519706 4 1 -0.000113117 0.000637371 0.000560795 5 1 -0.000129791 -0.000325395 -0.000808979 6 6 0.001228337 0.000770610 -0.001471284 7 1 -0.000165205 -0.001572413 0.001582306 8 1 0.000135732 -0.000587977 -0.000146985 9 1 -0.000359008 -0.000994687 -0.000262857 10 6 0.002294337 0.001522371 0.001871956 11 6 -0.008122759 0.001835666 -0.000912715 12 1 -0.000264662 -0.000328920 0.001226881 13 1 0.000492941 0.000009977 0.000069558 14 6 0.000853998 0.000778167 -0.003530581 15 1 0.002569379 0.000630279 0.000588674 16 1 0.000624941 -0.000903527 0.001119818 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122759 RMS 0.002267728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006169232 RMS 0.002000884 Search for a saddle point. Step number 10 out of a maximum of 66 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 9 10 Eigenvalues --- -0.07154 -0.00997 0.01279 0.01578 0.01864 Eigenvalues --- 0.02462 0.02557 0.02607 0.02743 0.03147 Eigenvalues --- 0.03614 0.04709 0.05139 0.07925 0.13212 Eigenvalues --- 0.13735 0.14623 0.15410 0.15519 0.15972 Eigenvalues --- 0.16016 0.16067 0.16203 0.16603 0.17281 Eigenvalues --- 0.18811 0.24946 0.31493 0.33126 0.34485 Eigenvalues --- 0.36503 0.36505 0.36719 0.36730 0.37047 Eigenvalues --- 0.37870 0.38527 0.40057 0.42288 0.55324 Eigenvalues --- 0.56891 1.068091000.000001000.000001000.00000 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 -0.00141 -0.12679 0.15684 -0.00236 -0.00482 R6 R7 R8 R9 R10 1 0.54372 0.17788 0.15369 0.03057 0.02179 R11 R12 R13 R14 R15 1 -0.37661 -0.20926 -0.13084 -0.20420 -0.13424 R16 R17 R18 R19 R20 1 -0.00183 -0.13513 -0.02242 0.00064 0.14337 R21 R22 A1 A2 A3 1 0.01962 0.00058 0.00454 -0.03095 0.03435 A4 A5 A6 A7 A8 1 0.04637 0.05030 0.02459 -0.07695 -0.06371 A9 A10 A11 A12 A13 1 0.00407 0.06037 0.02330 0.07551 0.02148 A14 A15 A16 A17 A18 1 -0.00490 -0.01373 -0.07554 -0.05070 -0.01145 D1 D2 D3 D4 D5 1 -0.10614 0.10969 -0.08962 0.12620 -0.12800 D6 D7 D8 D9 D10 1 0.12464 -0.15193 0.10071 -0.15362 -0.14764 D11 D12 D13 D14 D15 1 0.13614 0.14212 -0.17899 0.07169 -0.16589 D16 1 0.08478 RFO step: Lambda0=9.081564924D-08 Lambda=-1.11411338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.100 Iteration 1 RMS(Cart)= 0.05548166 RMS(Int)= 0.00149896 Iteration 2 RMS(Cart)= 0.00226527 RMS(Int)= 0.00043133 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00043133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00018 0.00000 -0.00024 -0.00024 2.03241 R2 2.61792 0.00617 0.00000 0.02667 0.02669 2.64461 R3 2.63162 0.00064 0.00000 -0.01154 -0.01152 2.62010 R4 2.03430 0.00004 0.00000 0.00101 0.00101 2.03531 R5 2.02879 -0.00017 0.00000 0.00627 0.00673 2.03552 R6 3.77775 0.00063 0.00000 0.00821 0.00824 3.78599 R7 4.50764 -0.00068 0.00000 0.11741 0.11815 4.62579 R8 4.47121 0.00190 0.00000 0.18413 0.18337 4.65458 R9 2.03078 0.00237 0.00000 0.00762 0.00766 2.03844 R10 2.02996 -0.00013 0.00000 -0.00365 -0.00400 2.02597 R11 3.78791 -0.00036 0.00000 0.02049 0.02039 3.80831 R12 4.59566 0.00322 0.00000 -0.02825 -0.02811 4.56755 R13 4.53099 -0.00052 0.00000 -0.11034 -0.11097 4.42002 R14 4.60082 -0.00230 0.00000 0.00000 -0.00009 4.60074 R15 4.47890 0.00071 0.00000 -0.03426 -0.03358 4.44532 R16 2.03431 -0.00023 0.00000 0.00011 0.00011 2.03442 R17 2.61726 0.00285 0.00000 0.01557 0.01556 2.63282 R18 2.02818 0.00146 0.00000 0.00691 0.00647 2.03465 R19 2.03364 -0.00008 0.00000 -0.00046 -0.00046 2.03318 R20 2.63591 -0.00604 0.00000 -0.03406 -0.03409 2.60182 R21 2.03983 -0.00424 0.00000 -0.01208 -0.01216 2.02768 R22 2.02856 0.00111 0.00000 -0.00494 -0.00462 2.02394 A1 2.06697 -0.00175 0.00000 -0.01078 -0.01088 2.05610 A2 2.06052 -0.00166 0.00000 -0.00275 -0.00301 2.05751 A3 2.09400 0.00418 0.00000 0.02372 0.02360 2.11760 A4 2.07678 -0.00044 0.00000 -0.00962 -0.00993 2.06684 A5 2.06997 0.00101 0.00000 -0.01086 -0.01154 2.05843 A6 1.97368 0.00039 0.00000 -0.00487 -0.00526 1.96842 A7 2.08977 -0.00370 0.00000 -0.00334 -0.00404 2.08573 A8 2.07163 0.00068 0.00000 0.01889 0.01856 2.09019 A9 1.97921 0.00121 0.00000 0.01859 0.01785 1.99706 A10 2.07639 0.00015 0.00000 -0.00380 -0.00408 2.07231 A11 1.97933 0.00047 0.00000 -0.00381 -0.00416 1.97517 A12 2.07388 -0.00021 0.00000 -0.01420 -0.01406 2.05982 A13 2.06506 0.00113 0.00000 0.00045 0.00014 2.06520 A14 2.10599 -0.00361 0.00000 -0.02607 -0.02636 2.07964 A15 2.05448 0.00206 0.00000 0.01331 0.01315 2.06764 A16 2.07679 0.00046 0.00000 0.01735 0.01655 2.09334 A17 2.07616 -0.00037 0.00000 0.01330 0.01209 2.08825 A18 1.97952 0.00078 0.00000 0.00955 0.00855 1.98807 D1 0.34398 -0.00154 0.00000 0.01927 0.01919 0.36317 D2 2.86345 0.00022 0.00000 -0.02575 -0.02614 2.83731 D3 3.10852 0.00036 0.00000 0.04838 0.04825 -3.12642 D4 -0.65520 0.00213 0.00000 0.00336 0.00292 -0.65228 D5 -0.30406 -0.00184 0.00000 0.02732 0.02748 -0.27658 D6 -2.86132 0.00110 0.00000 -0.04228 -0.04284 -2.90417 D7 -3.06997 -0.00372 0.00000 0.00005 0.00007 -3.06990 D8 0.65595 -0.00077 0.00000 -0.06955 -0.07026 0.58569 D9 0.33405 -0.00042 0.00000 0.02231 0.02212 0.35616 D10 3.10935 -0.00125 0.00000 -0.01240 -0.01239 3.09696 D11 2.87142 0.00045 0.00000 -0.01760 -0.01712 2.85431 D12 -0.63646 -0.00038 0.00000 -0.05231 -0.05162 -0.68808 D13 -3.08900 0.00172 0.00000 0.04723 0.04761 -3.04140 D14 0.65166 -0.00009 0.00000 -0.02802 -0.02769 0.62396 D15 -0.31155 0.00071 0.00000 0.01017 0.01039 -0.30116 D16 -2.85407 -0.00110 0.00000 -0.06508 -0.06491 -2.91899 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.144750 0.001800 NO RMS Displacement 0.056729 0.001200 NO Predicted change in Energy=-1.559074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000203 0.051082 -0.030392 2 1 0 0.049055 0.074320 1.043754 3 6 0 1.202801 0.139491 -0.740642 4 1 0 2.118216 -0.112257 -0.232059 5 1 0 1.202302 -0.165113 -1.773825 6 6 0 -1.214837 0.343645 -0.630776 7 1 0 -2.116616 0.330516 -0.038989 8 1 0 -1.362678 0.120921 -1.669007 9 1 0 2.269348 2.193193 -1.423672 10 6 0 1.332746 2.132664 -0.896304 11 6 0 0.159739 2.455624 -1.575154 12 1 0 1.411173 2.413915 0.140039 13 1 0 0.168406 2.428730 -2.650697 14 6 0 -1.047558 2.330252 -0.925259 15 1 0 -1.963437 2.486222 -1.462071 16 1 0 -1.112850 2.556663 0.119519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075507 0.000000 3 C 1.399469 2.125899 0.000000 4 H 2.133853 2.438019 1.077041 0.000000 5 H 2.128695 3.053860 1.077150 1.794084 0.000000 6 C 1.386498 2.115185 2.428729 3.387634 2.721756 7 H 2.135200 2.434769 3.398137 4.262291 3.777634 8 H 2.132459 3.058469 2.728349 3.773038 2.583007 9 H 3.417439 3.937958 2.412829 2.599593 2.612049 10 C 2.618866 3.106198 2.003460 2.469384 2.463095 11 C 2.862441 3.541404 2.673735 3.497650 2.827485 12 H 2.757329 2.854080 2.447860 2.649512 3.218367 13 H 3.542245 4.382517 3.155772 4.013500 2.926750 14 C 2.663307 3.188856 3.146050 4.058140 3.465369 15 H 3.440275 4.018277 4.006578 4.992486 4.141095 16 H 2.745778 2.892450 3.456130 4.205536 4.043853 6 7 8 9 10 6 C 0.000000 7 H 1.078698 0.000000 8 H 1.072095 1.808123 0.000000 9 H 4.023562 4.962216 4.188808 0.000000 10 C 3.124304 3.985075 3.451013 1.076570 0.000000 11 C 2.691053 3.472417 2.788799 2.131259 1.393229 12 H 3.431633 4.100963 4.027992 1.797324 1.076689 13 H 3.215746 4.055224 2.938352 2.444386 2.126321 14 C 2.015269 2.434605 2.352361 3.356943 2.388667 15 H 2.417041 2.587604 2.449159 4.243089 3.363023 16 H 2.338973 2.447122 3.032174 3.735346 2.681905 11 12 13 14 15 11 C 0.000000 12 H 2.123608 0.000000 13 H 1.075914 3.054979 0.000000 14 C 1.376826 2.680899 2.113150 0.000000 15 H 2.126406 3.736305 2.441494 1.073000 0.000000 16 H 2.121700 2.528140 3.054846 1.071021 1.797189 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 1.372155 0.212125 -0.284847 2 1 0 1.735811 0.245097 -1.296470 3 6 0 1.149205 -1.045082 0.288073 4 1 0 1.648297 -1.898737 -0.138776 5 1 0 1.066345 -1.103492 1.360442 6 6 0 0.774867 1.353850 0.227099 7 1 0 0.913563 2.297481 -0.276799 8 1 0 0.600418 1.435925 1.281716 9 1 0 -0.905345 -2.300939 0.135141 10 6 0 -0.748596 -1.324380 -0.290025 11 6 0 -1.398100 -0.232641 0.282109 12 1 0 -0.635687 -1.341615 -1.360638 13 1 0 -1.753536 -0.322676 1.293617 14 6 0 -1.162586 1.027126 -0.221050 15 1 0 -1.582606 1.885688 0.266580 16 1 0 -1.008935 1.157283 -1.272970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926989 4.0770365 2.4947724 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 232.2973263275 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) = -231.617329571 A.U. after 16 cycles Convg = 0.4335D-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 -0.005837508 -0.005586728 -0.000802587 2 1 0.000186576 -0.000148530 0.000415470 3 6 -0.005323474 0.004790238 0.004995398 4 1 -0.000306280 0.002271559 0.000870282 5 1 0.000091977 0.006054639 -0.000400105 6 6 0.005446586 -0.005583894 0.002933457 7 1 0.002257696 -0.001544572 -0.001217367 8 1 0.000092327 -0.003039818 -0.000598789 9 1 0.000137794 0.002582253 -0.000104620 10 6 0.010560068 -0.005113255 -0.004918121 11 6 -0.001115590 -0.003686325 -0.003236894 12 1 -0.000136810 -0.004991463 0.000011589 13 1 0.000284527 0.000954999 0.000150667 14 6 -0.005600791 0.006794922 0.001705099 15 1 -0.001306356 0.002729768 -0.001269966 16 1 0.000569258 0.003516209 0.001466488 ------------------------------------------------------------------- Cartesian Forces: Max 0.010560068 RMS 0.003532957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010868704 RMS 0.004435285 Search for a saddle point. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 Eigenvalues --- -0.08531 0.01004 0.01238 0.01784 0.02100 Eigenvalues --- 0.02419 0.02443 0.02628 0.02948 0.03305 Eigenvalues --- 0.04215 0.04868 0.05029 0.07990 0.13372 Eigenvalues --- 0.14482 0.14674 0.15360 0.15549 0.15989 Eigenvalues --- 0.16021 0.16073 0.16237 0.16610 0.17402 Eigenvalues --- 0.19962 0.25013 0.31507 0.32913 0.34553 Eigenvalues --- 0.36503 0.36505 0.36720 0.36730 0.37083 Eigenvalues --- 0.38124 0.38535 0.40522 0.42299 0.55470 Eigenvalues --- 0.56946 1.093311000.000001000.000001000.00000 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 -0.00160 -0.12306 0.18091 -0.00213 -0.02128 R6 R7 R8 R9 R10 1 0.49614 0.07493 0.08195 0.03861 0.02364 R11 R12 R13 R14 R15 1 -0.38133 -0.16627 -0.08070 -0.18325 -0.07293 R16 R17 R18 R19 R20 1 -0.00339 -0.15068 -0.02773 0.00108 0.13083 R21 R22 A1 A2 A3 1 0.01400 0.00951 -0.00383 -0.04220 0.05594 A4 A5 A6 A7 A8 1 0.05996 0.07587 0.03598 -0.07811 -0.05930 A9 A10 A11 A12 A13 1 -0.00154 0.07016 0.03454 0.08621 0.03526 A14 A15 A16 A17 A18 1 -0.02578 -0.00520 -0.07687 -0.05787 -0.01293 D1 D2 D3 D4 D5 1 -0.13294 0.14596 -0.10971 0.16920 -0.14128 D6 D7 D8 D9 D10 1 0.15991 -0.17191 0.12929 -0.16688 -0.15642 D11 D12 D13 D14 D15 1 0.15497 0.16543 -0.20214 0.11704 -0.18240 D16 1 0.13678 RFO step: Lambda0=1.558320173D-04 Lambda=-3.96625082D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05317408 RMS(Int)= 0.00133401 Iteration 2 RMS(Cart)= 0.00162337 RMS(Int)= 0.00030789 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00030789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00042 0.00000 0.00073 0.00073 2.03314 R2 2.64461 -0.00439 0.00000 -0.01971 -0.01969 2.62492 R3 2.62010 -0.01087 0.00000 0.00634 0.00634 2.62644 R4 2.03531 -0.00038 0.00000 -0.00128 -0.00128 2.03404 R5 2.03552 0.00451 0.00000 -0.00446 -0.00435 2.03117 R6 3.78599 0.00751 0.00000 0.03178 0.03183 3.81782 R7 4.62579 -0.00777 0.00000 -0.10889 -0.10869 4.51709 R8 4.65458 -0.00964 0.00000 -0.11642 -0.11662 4.53795 R9 2.03844 -0.00569 0.00000 -0.00469 -0.00474 2.03370 R10 2.02597 -0.00080 0.00000 0.00282 0.00269 2.02865 R11 3.80831 0.00294 0.00000 0.01346 0.01309 3.82139 R12 4.56755 -0.00255 0.00000 0.06828 0.06844 4.63599 R13 4.42002 0.00294 0.00000 0.08682 0.08670 4.50671 R14 4.60074 0.00547 0.00000 0.04142 0.04152 4.64225 R15 4.44532 0.00385 0.00000 0.07143 0.07168 4.51700 R16 2.03442 0.00032 0.00000 -0.00059 -0.00059 2.03383 R17 2.63282 0.01006 0.00000 -0.00963 -0.00963 2.62319 R18 2.03465 0.00332 0.00000 -0.00196 -0.00207 2.03258 R19 2.03318 -0.00017 0.00000 0.00007 0.00007 2.03325 R20 2.60182 0.00960 0.00000 0.02365 0.02363 2.62545 R21 2.02768 0.00359 0.00000 0.00481 0.00472 2.03239 R22 2.02394 0.00064 0.00000 0.00656 0.00662 2.03056 A1 2.05610 0.00430 0.00000 0.00950 0.00953 2.06563 A2 2.05751 0.00436 0.00000 0.00285 0.00283 2.06034 A3 2.11760 -0.00996 0.00000 -0.01298 -0.01299 2.10462 A4 2.06684 -0.00013 0.00000 0.01203 0.01126 2.07810 A5 2.05843 -0.00089 0.00000 0.01750 0.01663 2.07505 A6 1.96842 0.00093 0.00000 0.01301 0.01209 1.98051 A7 2.08573 0.00180 0.00000 -0.00603 -0.00653 2.07920 A8 2.09019 -0.00057 0.00000 -0.01197 -0.01240 2.07779 A9 1.99706 0.00010 0.00000 -0.00926 -0.00991 1.98715 A10 2.07231 -0.00157 0.00000 0.00341 0.00321 2.07552 A11 1.97517 0.00002 0.00000 0.00651 0.00627 1.98144 A12 2.05982 -0.00060 0.00000 0.01072 0.01063 2.07045 A13 2.06520 -0.00422 0.00000 -0.00025 -0.00060 2.06460 A14 2.07964 0.01032 0.00000 0.02439 0.02401 2.10364 A15 2.06764 -0.00433 0.00000 -0.00779 -0.00811 2.05952 A16 2.09334 -0.00259 0.00000 -0.01231 -0.01270 2.08064 A17 2.08825 -0.00048 0.00000 -0.01098 -0.01152 2.07672 A18 1.98807 0.00083 0.00000 -0.00165 -0.00221 1.98586 D1 0.36317 -0.00026 0.00000 -0.04183 -0.04203 0.32114 D2 2.83731 -0.00004 0.00000 0.02876 0.02884 2.86615 D3 -3.12642 -0.00352 0.00000 -0.04313 -0.04336 3.11341 D4 -0.65228 -0.00330 0.00000 0.02746 0.02752 -0.62476 D5 -0.27658 0.00078 0.00000 -0.03447 -0.03426 -0.31084 D6 -2.90417 -0.00213 0.00000 0.02719 0.02686 -2.87730 D7 -3.06990 0.00406 0.00000 -0.03444 -0.03423 -3.10414 D8 0.58569 0.00115 0.00000 0.02721 0.02689 0.61258 D9 0.35616 0.00031 0.00000 -0.02544 -0.02556 0.33060 D10 3.09696 0.00406 0.00000 0.01686 0.01687 3.11383 D11 2.85431 -0.00315 0.00000 0.01038 0.01051 2.86482 D12 -0.68808 0.00060 0.00000 0.05268 0.05295 -0.63514 D13 -3.04140 -0.00583 0.00000 -0.04634 -0.04606 -3.08746 D14 0.62396 -0.00129 0.00000 0.00744 0.00745 0.63141 D15 -0.30116 -0.00204 0.00000 -0.00224 -0.00205 -0.30321 D16 -2.91899 0.00249 0.00000 0.05154 0.05146 -2.86752 Item Value Threshold Converged? Maximum Force 0.010869 0.000450 NO RMS Force 0.004435 0.000300 NO Maximum Displacement 0.141896 0.001800 NO RMS Displacement 0.052538 0.001200 NO Predicted change in Energy=-2.034275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015429 0.034346 -0.014212 2 1 0 0.003785 0.045609 1.061449 3 6 0 1.190332 0.134246 -0.696572 4 1 0 2.106519 -0.078697 -0.173294 5 1 0 1.220972 -0.129271 -1.738167 6 6 0 -1.214563 0.334407 -0.649610 7 1 0 -2.131747 0.282713 -0.089002 8 1 0 -1.327478 0.094655 -1.689901 9 1 0 2.269911 2.205903 -1.498761 10 6 0 1.350994 2.132987 -0.943236 11 6 0 0.156787 2.448300 -1.576764 12 1 0 1.459732 2.371852 0.099847 13 1 0 0.135919 2.453025 -2.652501 14 6 0 -1.051976 2.334266 -0.901396 15 1 0 -1.968176 2.535667 -1.427425 16 1 0 -1.089569 2.579858 0.144013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.389049 2.122826 0.000000 4 H 2.130904 2.441625 1.076366 0.000000 5 H 2.127787 3.057773 1.074848 1.798771 0.000000 6 C 1.389852 2.120259 2.413667 3.380402 2.707726 7 H 2.132153 2.437263 3.380442 4.254482 3.759015 8 H 2.129094 3.056893 2.706961 3.757989 2.558724 9 H 3.484584 4.044363 2.469972 2.646310 2.571113 10 C 2.671047 3.192316 2.020302 2.460727 2.401381 11 C 2.880694 3.571624 2.682872 3.486675 2.793280 12 H 2.766413 2.907897 2.390343 2.549143 3.113024 13 H 3.582385 4.427927 3.211570 4.054547 2.946455 14 C 2.674164 3.194580 3.148013 4.040868 3.454778 15 H 3.473758 4.035284 4.034494 5.001089 4.167628 16 H 2.767389 2.908527 3.447543 4.169362 4.027478 6 7 8 9 10 6 C 0.000000 7 H 1.076188 0.000000 8 H 1.073516 1.801414 0.000000 9 H 4.045381 5.006063 4.175537 0.000000 10 C 3.146933 4.035185 3.447683 1.076258 0.000000 11 C 2.684913 3.484335 2.784868 2.128411 1.388133 12 H 3.444520 4.159193 4.019622 1.799854 1.075594 13 H 3.213085 4.052665 2.937693 2.438465 2.121419 14 C 2.022193 2.456575 2.390293 3.377611 2.411749 15 H 2.453258 2.625631 2.537308 4.251495 3.378385 16 H 2.384851 2.533241 3.097754 3.758277 2.708903 11 12 13 14 15 11 C 0.000000 12 H 2.124744 0.000000 13 H 1.075950 3.055240 0.000000 14 C 1.389328 2.704177 2.119332 0.000000 15 H 2.131995 3.756321 2.436156 1.075496 0.000000 16 H 2.128798 2.558153 3.055879 1.074527 1.800923 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 -1.409262 -0.001966 0.280100 2 1 0 -1.796346 -0.000601 1.283946 3 6 0 -0.978301 -1.207386 -0.259058 4 1 0 -1.304619 -2.128484 0.192226 5 1 0 -0.833904 -1.278869 -1.321762 6 6 0 -0.980743 1.206279 -0.256745 7 1 0 -1.301474 2.125988 0.200909 8 1 0 -0.824994 1.279834 -1.316353 9 1 0 1.314002 -2.124598 -0.189567 10 6 0 0.975382 -1.205028 0.255470 11 6 0 1.417681 -0.000382 -0.273787 12 1 0 0.817480 -1.274443 1.317144 13 1 0 1.819480 0.001234 -1.271897 14 6 0 0.976011 1.206720 0.253531 15 1 0 1.292660 2.126817 -0.204558 16 1 0 0.813109 1.283703 1.312845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904191 4.0295227 2.4690661 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 231.7028275922 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) = -231.619254848 A.U. after 14 cycles Convg = 0.4161D-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 -0.002340797 -0.000997421 -0.000477875 2 1 0.000327874 0.000002802 -0.000058596 3 6 0.001056012 0.000447121 -0.000831489 4 1 -0.000314109 0.000544799 0.000334321 5 1 -0.000427511 0.000720214 0.000134764 6 6 0.001527320 0.000126159 0.000683667 7 1 0.000309405 -0.000056013 0.000039195 8 1 0.000165403 -0.000508831 -0.000385811 9 1 -0.000092004 -0.001014780 -0.000130465 10 6 0.002111029 0.001041037 0.002372877 11 6 -0.002980903 -0.001209588 -0.001317650 12 1 0.000005914 -0.000426190 -0.000750524 13 1 0.000303873 -0.000089783 -0.000004351 14 6 0.000230794 0.000381915 0.001114421 15 1 -0.000024429 0.000668256 -0.000371715 16 1 0.000142128 0.000370304 -0.000350769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980903 RMS 0.000922650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002146829 RMS 0.000667938 Search for a saddle point. Step number 12 out of a maximum of 66 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 9 10 11 12 Eigenvalues --- -0.06261 0.00102 0.01527 0.01940 0.02067 Eigenvalues --- 0.02449 0.02572 0.02682 0.02947 0.03228 Eigenvalues --- 0.04166 0.05045 0.05677 0.07951 0.13489 Eigenvalues --- 0.14699 0.14829 0.15449 0.15563 0.15988 Eigenvalues --- 0.16048 0.16126 0.16381 0.16646 0.17664 Eigenvalues --- 0.20438 0.24971 0.31537 0.33191 0.34417 Eigenvalues --- 0.36503 0.36506 0.36720 0.36732 0.37309 Eigenvalues --- 0.38349 0.38720 0.40761 0.42129 0.55519 Eigenvalues --- 0.56723 1.139001000.000001000.000001000.00000 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 -0.00032 -0.12782 0.16274 -0.00114 -0.00507 R6 R7 R8 R9 R10 1 0.54391 0.08846 0.08251 0.02849 0.01798 R11 R12 R13 R14 R15 1 -0.40176 -0.21825 -0.14016 -0.21281 -0.14532 R16 R17 R18 R19 R20 1 -0.00112 -0.13720 -0.01133 0.00064 0.15316 R21 R22 A1 A2 A3 1 0.01767 0.00910 0.00904 -0.03409 0.03262 A4 A5 A6 A7 A8 1 0.04706 0.05888 0.01774 -0.08270 -0.06102 A9 A10 A11 A12 A13 1 -0.00257 0.05088 0.02004 0.06409 0.02123 A14 A15 A16 A17 A18 1 0.00674 -0.01895 -0.07643 -0.05705 -0.01338 D1 D2 D3 D4 D5 1 -0.11392 0.11477 -0.09660 0.13209 -0.13527 D6 D7 D8 D9 D10 1 0.14072 -0.16090 0.11508 -0.12715 -0.10288 D11 D12 D13 D14 D15 1 0.11623 0.14050 -0.17927 0.10030 -0.14705 D16 1 0.13252 RFO step: Lambda0=1.136737104D-05 Lambda=-6.11592585D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03543520 RMS(Int)= 0.00097196 Iteration 2 RMS(Cart)= 0.00110299 RMS(Int)= 0.00028054 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00028054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00005 0.00000 -0.00012 -0.00012 2.03302 R2 2.62492 0.00031 0.00000 -0.00715 -0.00714 2.61778 R3 2.62644 -0.00168 0.00000 -0.01057 -0.01057 2.61587 R4 2.03404 -0.00021 0.00000 -0.00207 -0.00207 2.03197 R5 2.03117 0.00008 0.00000 0.00368 0.00375 2.03491 R6 3.81782 -0.00151 0.00000 0.08939 0.08941 3.90723 R7 4.51709 0.00096 0.00000 0.11479 0.11492 4.63201 R8 4.53795 -0.00073 0.00000 0.06971 0.06959 4.60754 R9 2.03370 -0.00007 0.00000 -0.00045 -0.00047 2.03323 R10 2.02865 0.00063 0.00000 0.00318 0.00311 2.03176 R11 3.82139 -0.00013 0.00000 0.07437 0.07420 3.89559 R12 4.63599 0.00048 0.00000 0.08914 0.08921 4.72520 R13 4.50671 0.00130 0.00000 0.04224 0.04215 4.54886 R14 4.64225 -0.00030 0.00000 0.07949 0.07953 4.72178 R15 4.51700 -0.00029 0.00000 0.04394 0.04408 4.56108 R16 2.03383 -0.00008 0.00000 -0.00097 -0.00097 2.03286 R17 2.62319 0.00215 0.00000 0.00111 0.00111 2.62430 R18 2.03258 -0.00134 0.00000 -0.00477 -0.00484 2.02773 R19 2.03325 0.00000 0.00000 -0.00069 -0.00069 2.03256 R20 2.62545 -0.00051 0.00000 -0.00073 -0.00074 2.62471 R21 2.03239 0.00005 0.00000 0.00069 0.00064 2.03304 R22 2.03056 -0.00096 0.00000 -0.00474 -0.00469 2.02587 A1 2.06563 -0.00013 0.00000 -0.00177 -0.00177 2.06385 A2 2.06034 0.00050 0.00000 0.00280 0.00276 2.06310 A3 2.10462 -0.00050 0.00000 -0.00430 -0.00432 2.10030 A4 2.07810 -0.00016 0.00000 0.00373 0.00360 2.08170 A5 2.07505 -0.00038 0.00000 -0.00125 -0.00144 2.07362 A6 1.98051 0.00063 0.00000 0.01445 0.01430 1.99481 A7 2.07920 -0.00029 0.00000 -0.00293 -0.00292 2.07628 A8 2.07779 -0.00056 0.00000 -0.00456 -0.00450 2.07329 A9 1.98715 0.00034 0.00000 0.01235 0.01234 1.99949 A10 2.07552 0.00026 0.00000 0.01583 0.01478 2.09031 A11 1.98144 -0.00005 0.00000 0.01227 0.01108 1.99252 A12 2.07045 0.00081 0.00000 0.01609 0.01510 2.08555 A13 2.06460 -0.00023 0.00000 -0.00197 -0.00213 2.06247 A14 2.10364 0.00009 0.00000 0.00880 0.00863 2.11227 A15 2.05952 0.00023 0.00000 0.00277 0.00266 2.06218 A16 2.08064 -0.00043 0.00000 0.00310 0.00288 2.08352 A17 2.07672 0.00038 0.00000 0.00621 0.00592 2.08264 A18 1.98586 0.00020 0.00000 0.01214 0.01185 1.99771 D1 0.32114 -0.00022 0.00000 -0.02477 -0.02481 0.29634 D2 2.86615 0.00016 0.00000 0.01052 0.01046 2.87662 D3 3.11341 -0.00054 0.00000 -0.03469 -0.03472 3.07869 D4 -0.62476 -0.00016 0.00000 0.00061 0.00055 -0.62421 D5 -0.31084 -0.00051 0.00000 -0.02460 -0.02458 -0.33541 D6 -2.87730 0.00034 0.00000 -0.03770 -0.03781 -2.91512 D7 -3.10414 -0.00007 0.00000 -0.01383 -0.01379 -3.11793 D8 0.61258 0.00078 0.00000 -0.02693 -0.02703 0.58555 D9 0.33060 -0.00108 0.00000 -0.05887 -0.05910 0.27150 D10 3.11383 -0.00075 0.00000 -0.02844 -0.02870 3.08513 D11 2.86482 0.00070 0.00000 0.02273 0.02309 2.88790 D12 -0.63514 0.00104 0.00000 0.05316 0.05348 -0.58165 D13 -3.08746 -0.00032 0.00000 -0.06935 -0.06926 3.12646 D14 0.63141 -0.00065 0.00000 -0.11347 -0.11349 0.51792 D15 -0.30321 -0.00008 0.00000 -0.03997 -0.03983 -0.34304 D16 -2.86752 -0.00041 0.00000 -0.08409 -0.08406 -2.95158 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.117149 0.001800 NO RMS Displacement 0.035660 0.001200 NO Predicted change in Energy=-2.786876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025392 0.017252 -0.018058 2 1 0 -0.011191 0.030785 1.057594 3 6 0 1.180533 0.125407 -0.691127 4 1 0 2.097466 -0.055731 -0.159495 5 1 0 1.216292 -0.131240 -1.736315 6 6 0 -1.214114 0.317827 -0.660530 7 1 0 -2.136018 0.247423 -0.110274 8 1 0 -1.303154 0.105557 -1.710760 9 1 0 2.272455 2.180961 -1.509070 10 6 0 1.357750 2.169956 -0.943012 11 6 0 0.150932 2.432962 -1.577803 12 1 0 1.478124 2.429206 0.091249 13 1 0 0.122604 2.391033 -2.652197 14 6 0 -1.051932 2.360361 -0.887161 15 1 0 -1.970157 2.583113 -1.401623 16 1 0 -1.068187 2.574997 0.163049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.385271 2.118297 0.000000 4 H 2.128815 2.436231 1.075271 0.000000 5 H 2.125144 3.055960 1.076831 1.807907 0.000000 6 C 1.384260 2.116924 2.402561 3.370036 2.695524 7 H 2.125141 2.434284 3.369242 4.244609 3.745047 8 H 2.122667 3.055903 2.684912 3.741210 2.530679 9 H 3.490682 4.052908 2.467110 2.618161 2.552136 10 C 2.720801 3.233029 2.067615 2.472804 2.438205 11 C 2.880895 3.569602 2.677889 3.463262 2.781233 12 H 2.844298 2.984008 2.451155 2.573202 3.156648 13 H 3.549004 4.399002 3.177746 4.012517 2.897733 14 C 2.701719 3.208136 3.165020 4.035554 3.474763 15 H 3.504284 4.049651 4.058568 5.005190 4.199189 16 H 2.768083 2.896630 3.433198 4.128695 4.018725 6 7 8 9 10 6 C 0.000000 7 H 1.075939 0.000000 8 H 1.075161 1.809791 0.000000 9 H 4.043198 5.012967 4.139199 0.000000 10 C 3.181927 4.073819 3.454214 1.075746 0.000000 11 C 2.679279 3.487172 2.747519 2.137543 1.388720 12 H 3.503032 4.226442 4.047480 1.803776 1.073031 13 H 3.170447 4.019678 2.853505 2.443916 2.120324 14 C 2.061458 2.498661 2.413622 3.386813 2.417838 15 H 2.500468 2.674050 2.584327 4.262983 3.384669 16 H 2.407154 2.575378 3.108779 3.756479 2.696776 11 12 13 14 15 11 C 0.000000 12 H 2.132414 0.000000 13 H 1.075584 3.060292 0.000000 14 C 1.388934 2.713523 2.120336 0.000000 15 H 2.133682 3.760717 2.445502 1.075838 0.000000 16 H 2.130022 2.551491 3.062260 1.072042 1.806049 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 -1.418897 0.081965 -0.286311 2 1 0 -1.791759 0.099752 -1.295305 3 6 0 -0.918135 1.257642 0.248474 4 1 0 -1.156261 2.193606 -0.224259 5 1 0 -0.774222 1.323268 1.313625 6 6 0 -1.066288 -1.140321 0.259455 7 1 0 -1.450625 -2.040621 -0.187077 8 1 0 -0.895981 -1.204474 1.319102 9 1 0 1.418491 2.049089 0.227995 10 6 0 1.084276 1.147747 -0.254821 11 6 0 1.397040 -0.087199 0.298017 12 1 0 0.967229 1.236319 -1.317766 13 1 0 1.741363 -0.115023 1.316618 14 6 0 0.923193 -1.264693 -0.266001 15 1 0 1.193404 -2.207629 0.175908 16 1 0 0.741232 -1.305141 -1.321714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5836996 3.9586350 2.4500051 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 231.0062744339 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) = -231.618434018 A.U. after 14 cycles Convg = 0.3620D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002067899 0.002636513 0.001779622 2 1 -0.000061145 -0.000781509 0.000090594 3 6 0.003321244 0.001070747 0.000222745 4 1 0.000236874 -0.001562436 -0.000312806 5 1 0.000644586 0.002050022 0.001754250 6 6 -0.003280294 0.001318449 -0.001884054 7 1 -0.000453487 0.000937111 -0.001103666 8 1 -0.001126943 -0.000633000 0.001248440 9 1 -0.000754033 0.001847493 -0.000488716 10 6 -0.003960358 -0.007303861 -0.004005311 11 6 0.001193352 0.004991021 0.003198721 12 1 -0.000805742 -0.001212539 0.000922606 13 1 -0.000066228 0.000967628 -0.000130715 14 6 0.002708072 -0.005552767 -0.002160413 15 1 0.000103535 -0.001497462 0.000184365 16 1 0.000232668 0.002724591 0.000684337 ------------------------------------------------------------------- Cartesian Forces: Max 0.007303861 RMS 0.002245226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005489552 RMS 0.001961880 Search for a saddle point. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 10 11 12 13 Eigenvalues --- -0.05522 0.00626 0.01857 0.01932 0.02138 Eigenvalues --- 0.02473 0.02585 0.02703 0.02985 0.03188 Eigenvalues --- 0.04255 0.04905 0.05796 0.08279 0.13502 Eigenvalues --- 0.14741 0.14914 0.15462 0.15605 0.15991 Eigenvalues --- 0.16052 0.16146 0.16504 0.16685 0.18087 Eigenvalues --- 0.20578 0.24993 0.31529 0.33244 0.34441 Eigenvalues --- 0.36503 0.36507 0.36720 0.36732 0.37364 Eigenvalues --- 0.38345 0.38709 0.41213 0.42158 0.55646 Eigenvalues --- 0.57110 1.159581000.000001000.000001000.00000 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 0.00016 -0.13469 0.14388 -0.00210 0.00078 R6 R7 R8 R9 R10 1 0.54242 0.08431 0.05676 0.01959 0.01992 R11 R12 R13 R14 R15 1 -0.39800 -0.23212 -0.12056 -0.21010 -0.12193 R16 R17 R18 R19 R20 1 -0.00002 -0.12268 -0.01362 -0.00031 0.17168 R21 R22 A1 A2 A3 1 0.01817 0.01032 0.02202 -0.02902 0.01037 A4 A5 A6 A7 A8 1 0.04652 0.05421 0.01820 -0.09126 -0.06440 A9 A10 A11 A12 A13 1 0.00358 0.05433 0.00960 0.06350 0.01491 A14 A15 A16 A17 A18 1 0.02600 -0.03061 -0.07106 -0.04486 -0.00545 D1 D2 D3 D4 D5 1 -0.12715 0.10764 -0.12265 0.11214 -0.16422 D6 D7 D8 D9 D10 1 0.12529 -0.17900 0.11051 -0.15094 -0.12134 D11 D12 D13 D14 D15 1 0.12150 0.15110 -0.18759 0.06404 -0.14971 D16 1 0.10192 RFO step: Lambda0=4.097033921D-06 Lambda=-1.63820067D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03064435 RMS(Int)= 0.00066323 Iteration 2 RMS(Cart)= 0.00071719 RMS(Int)= 0.00016309 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00016309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00008 0.00000 0.00000 0.00000 2.03302 R2 2.61778 0.00351 0.00000 0.00527 0.00527 2.62306 R3 2.61587 0.00549 0.00000 0.01068 0.01068 2.62656 R4 2.03197 0.00031 0.00000 0.00140 0.00140 2.03337 R5 2.03491 -0.00132 0.00000 -0.00522 -0.00519 2.02973 R6 3.90723 0.00277 0.00000 -0.08683 -0.08682 3.82041 R7 4.63201 -0.00415 0.00000 -0.10704 -0.10698 4.52504 R8 4.60754 -0.00158 0.00000 -0.08384 -0.08391 4.52363 R9 2.03323 0.00087 0.00000 0.00063 0.00062 2.03385 R10 2.03176 -0.00113 0.00000 -0.00152 -0.00157 2.03019 R11 3.89559 -0.00064 0.00000 -0.07035 -0.07047 3.82512 R12 4.72520 0.00035 0.00000 -0.06826 -0.06821 4.65699 R13 4.54886 -0.00075 0.00000 -0.01907 -0.01911 4.52975 R14 4.72178 -0.00188 0.00000 -0.06740 -0.06737 4.65442 R15 4.56108 0.00025 0.00000 -0.03504 -0.03496 4.52613 R16 2.03286 -0.00037 0.00000 0.00043 0.00043 2.03329 R17 2.62430 -0.00436 0.00000 -0.00169 -0.00169 2.62261 R18 2.02773 0.00278 0.00000 0.00145 0.00141 2.02915 R19 2.03256 0.00009 0.00000 0.00072 0.00072 2.03328 R20 2.62471 -0.00423 0.00000 0.00031 0.00030 2.62501 R21 2.03304 -0.00069 0.00000 0.00014 0.00010 2.03314 R22 2.02587 0.00160 0.00000 0.00381 0.00383 2.02969 A1 2.06385 -0.00176 0.00000 -0.00039 -0.00038 2.06347 A2 2.06310 -0.00144 0.00000 -0.00145 -0.00146 2.06163 A3 2.10030 0.00384 0.00000 0.00341 0.00340 2.10369 A4 2.08170 -0.00040 0.00000 -0.00243 -0.00247 2.07923 A5 2.07362 0.00069 0.00000 0.00273 0.00266 2.07628 A6 1.99481 -0.00070 0.00000 -0.00873 -0.00877 1.98604 A7 2.07628 0.00055 0.00000 0.00130 0.00126 2.07754 A8 2.07329 0.00058 0.00000 0.00081 0.00080 2.07409 A9 1.99949 -0.00144 0.00000 -0.01300 -0.01307 1.98642 A10 2.09031 -0.00142 0.00000 -0.01026 -0.01067 2.07963 A11 1.99252 0.00118 0.00000 -0.00637 -0.00685 1.98566 A12 2.08555 -0.00156 0.00000 -0.00749 -0.00787 2.07768 A13 2.06247 0.00097 0.00000 0.00298 0.00290 2.06537 A14 2.11227 -0.00286 0.00000 -0.00906 -0.00914 2.10313 A15 2.06218 0.00141 0.00000 0.00004 -0.00001 2.06217 A16 2.08352 0.00097 0.00000 -0.00745 -0.00788 2.07564 A17 2.08264 -0.00166 0.00000 -0.00738 -0.00785 2.07479 A18 1.99771 0.00006 0.00000 -0.01157 -0.01211 1.98560 D1 0.29634 0.00040 0.00000 0.01704 0.01703 0.31337 D2 2.87662 -0.00059 0.00000 -0.00195 -0.00199 2.87463 D3 3.07869 0.00208 0.00000 0.02156 0.02155 3.10024 D4 -0.62421 0.00109 0.00000 0.00257 0.00253 -0.62168 D5 -0.33541 0.00034 0.00000 0.01897 0.01900 -0.31641 D6 -2.91512 0.00140 0.00000 0.04386 0.04379 -2.87133 D7 -3.11793 -0.00127 0.00000 0.01423 0.01427 -3.10365 D8 0.58555 -0.00022 0.00000 0.03913 0.03906 0.62461 D9 0.27150 0.00237 0.00000 0.03887 0.03876 0.31026 D10 3.08513 0.00098 0.00000 0.01820 0.01808 3.10321 D11 2.88790 -0.00108 0.00000 -0.01401 -0.01385 2.87405 D12 -0.58165 -0.00247 0.00000 -0.03468 -0.03453 -0.61618 D13 3.12646 0.00218 0.00000 0.04507 0.04522 -3.11150 D14 0.51792 0.00346 0.00000 0.10289 0.10279 0.62071 D15 -0.34304 0.00072 0.00000 0.02494 0.02511 -0.31793 D16 -2.95158 0.00199 0.00000 0.08277 0.08268 -2.86890 Item Value Threshold Converged? Maximum Force 0.005490 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.097308 0.001800 NO RMS Displacement 0.030570 0.001200 NO Predicted change in Energy=-8.751044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015749 0.029118 -0.016776 2 1 0 0.005796 0.035228 1.058822 3 6 0 1.188693 0.137325 -0.698189 4 1 0 2.106585 -0.067174 -0.175260 5 1 0 1.219857 -0.112776 -1.742286 6 6 0 -1.215025 0.333914 -0.649782 7 1 0 -2.131481 0.275660 -0.088479 8 1 0 -1.327660 0.092236 -1.690500 9 1 0 2.269522 2.191218 -1.494160 10 6 0 1.349799 2.138217 -0.938271 11 6 0 0.155243 2.439407 -1.577318 12 1 0 1.458873 2.377713 0.102761 13 1 0 0.135715 2.432744 -2.653084 14 6 0 -1.052674 2.336081 -0.899200 15 1 0 -1.965686 2.548713 -1.427161 16 1 0 -1.085798 2.592241 0.143348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.388061 2.120555 0.000000 4 H 2.130420 2.438597 1.076011 0.000000 5 H 2.127027 3.056477 1.074086 1.801092 0.000000 6 C 1.389913 2.121071 2.412229 3.379221 2.705872 7 H 2.131254 2.437634 3.378526 4.252795 3.757316 8 H 2.127545 3.056162 2.705319 3.757047 2.556278 9 H 3.475601 4.036144 2.453617 2.620378 2.543964 10 C 2.676224 3.196449 2.021673 2.453296 2.393803 11 C 2.876460 3.570944 2.672166 3.472240 2.770245 12 H 2.775733 2.917656 2.394546 2.544464 3.108675 13 H 3.570782 4.420770 3.193639 4.034047 2.912832 14 C 2.678799 3.201271 3.146214 4.034928 3.445590 15 H 3.484221 4.047771 4.036867 4.999351 4.162993 16 H 2.782129 2.927112 3.450813 4.167171 4.023528 6 7 8 9 10 6 C 0.000000 7 H 1.076265 0.000000 8 H 1.074332 1.801734 0.000000 9 H 4.037898 5.001413 4.169412 0.000000 10 C 3.149135 4.038635 3.452633 1.075971 0.000000 11 C 2.677883 3.482463 2.778673 2.130420 1.387826 12 H 3.448646 4.164834 4.025414 1.800580 1.073780 13 H 3.200438 4.046034 2.923356 2.440200 2.121634 14 C 2.024164 2.463012 2.395123 3.378158 2.410923 15 H 2.464375 2.643166 2.551607 4.250797 3.376383 16 H 2.397039 2.552204 3.109907 3.755053 2.703362 11 12 13 14 15 11 C 0.000000 12 H 2.127422 0.000000 13 H 1.075965 3.057525 0.000000 14 C 1.389094 2.704353 2.120783 0.000000 15 H 2.129045 3.754665 2.435615 1.075893 0.000000 16 H 2.127024 2.554021 3.055743 1.074068 1.800720 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 1.411979 -0.015606 -0.278437 2 1 0 1.801711 -0.021261 -1.281177 3 6 0 0.964015 -1.214619 0.258601 4 1 0 1.273118 -2.139875 -0.195442 5 1 0 0.807617 -1.283334 1.319015 6 6 0 0.991844 1.197446 0.254340 7 1 0 1.326211 2.112582 -0.202904 8 1 0 0.840380 1.272731 1.315273 9 1 0 -1.317905 -2.114069 0.194834 10 6 0 -0.990140 -1.195276 -0.259150 11 6 0 -1.409544 0.012661 0.280339 12 1 0 -0.836255 -1.267210 -1.319408 13 1 0 -1.798987 0.016255 1.283345 14 6 0 -0.967038 1.215533 -0.255262 15 1 0 -1.285918 2.136605 0.200248 16 1 0 -0.816666 1.286734 -1.316365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910266 4.0326161 2.4722954 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 231.7677075963 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) = -231.619304664 A.U. after 13 cycles Convg = 0.8372D-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 -0.001113924 -0.000075504 0.000343171 2 1 0.000100000 -0.000056282 0.000024059 3 6 0.000903697 0.000009901 0.000140351 4 1 -0.000165581 -0.000319248 0.000119361 5 1 -0.000084594 0.000017164 -0.000090477 6 6 0.000328361 0.000306681 -0.000012690 7 1 0.000230150 0.000156056 -0.000070890 8 1 -0.000033583 0.000065964 0.000038384 9 1 -0.000106010 0.000269897 -0.000171816 10 6 0.000854550 -0.000762962 -0.000614101 11 6 -0.000567035 0.001187990 -0.000183152 12 1 -0.000234609 0.000078516 0.000300858 13 1 0.000228564 -0.000079140 0.000125037 14 6 -0.000205070 -0.000204937 -0.000123366 15 1 -0.000198466 -0.000426921 -0.000027218 16 1 0.000063549 -0.000167176 0.000202490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187990 RMS 0.000377907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001574134 RMS 0.000370800 Search for a saddle point. Step number 14 out of a maximum of 66 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 9 10 11 12 13 14 Eigenvalues --- -0.05824 0.00780 0.01891 0.01991 0.02463 Eigenvalues --- 0.02585 0.02656 0.02804 0.03061 0.03273 Eigenvalues --- 0.04480 0.04950 0.06027 0.08246 0.13466 Eigenvalues --- 0.14704 0.14857 0.15394 0.15571 0.15986 Eigenvalues --- 0.16014 0.16140 0.16566 0.16778 0.19174 Eigenvalues --- 0.20939 0.25109 0.31562 0.33167 0.34349 Eigenvalues --- 0.36505 0.36511 0.36720 0.36731 0.37425 Eigenvalues --- 0.38439 0.38959 0.41498 0.41985 0.55773 Eigenvalues --- 0.56745 1.167671000.000001000.000001000.00000 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 0.00021 -0.13628 0.16205 -0.00127 -0.00442 R6 R7 R8 R9 R10 1 0.56459 0.08599 0.05584 0.02502 0.01682 R11 R12 R13 R14 R15 1 -0.38150 -0.18654 -0.10663 -0.17964 -0.11126 R16 R17 R18 R19 R20 1 -0.00112 -0.14020 -0.00874 0.00089 0.16279 R21 R22 A1 A2 A3 1 0.01937 0.01179 0.01408 -0.03261 0.02542 A4 A5 A6 A7 A8 1 0.04927 0.06072 0.01788 -0.08315 -0.06425 A9 A10 A11 A12 A13 1 -0.00753 0.04990 0.02063 0.06504 0.01879 A14 A15 A16 A17 A18 1 0.02068 -0.02535 -0.07889 -0.06045 -0.01468 D1 D2 D3 D4 D5 1 -0.12971 0.11392 -0.11474 0.12889 -0.14918 D6 D7 D8 D9 D10 1 0.13684 -0.17338 0.11264 -0.14853 -0.10833 D11 D12 D13 D14 D15 1 0.11198 0.15218 -0.21050 0.07384 -0.16178 D16 1 0.12255 RFO step: Lambda0=3.499914584D-07 Lambda=-4.30172133D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591148 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00003 0.00000 0.00007 0.00007 2.03309 R2 2.62306 0.00080 0.00000 0.00152 0.00152 2.62458 R3 2.62656 -0.00032 0.00000 -0.00158 -0.00158 2.62497 R4 2.03337 -0.00002 0.00000 0.00004 0.00004 2.03340 R5 2.02973 0.00035 0.00000 0.00091 0.00091 2.03064 R6 3.82041 0.00157 0.00000 -0.00363 -0.00363 3.81678 R7 4.52504 -0.00064 0.00000 -0.00662 -0.00662 4.51842 R8 4.52363 -0.00048 0.00000 -0.00661 -0.00661 4.51702 R9 2.03385 0.00002 0.00000 -0.00058 -0.00058 2.03327 R10 2.03019 -0.00002 0.00000 -0.00006 -0.00006 2.03013 R11 3.82512 0.00007 0.00000 -0.00773 -0.00773 3.81738 R12 4.65699 -0.00006 0.00000 -0.01712 -0.01711 4.63988 R13 4.52975 -0.00021 0.00000 -0.01210 -0.01210 4.51764 R14 4.65442 -0.00045 0.00000 -0.01132 -0.01132 4.64310 R15 4.52613 -0.00005 0.00000 -0.00737 -0.00737 4.51876 R16 2.03329 0.00001 0.00000 0.00021 0.00021 2.03349 R17 2.62261 0.00065 0.00000 0.00251 0.00251 2.62512 R18 2.02915 0.00063 0.00000 0.00101 0.00101 2.03016 R19 2.03328 -0.00013 0.00000 -0.00027 -0.00027 2.03301 R20 2.62501 0.00013 0.00000 0.00153 0.00153 2.62653 R21 2.03314 0.00013 0.00000 0.00032 0.00031 2.03346 R22 2.02969 0.00027 0.00000 0.00039 0.00039 2.03008 A1 2.06347 -0.00011 0.00000 0.00005 0.00005 2.06352 A2 2.06163 0.00005 0.00000 0.00104 0.00104 2.06268 A3 2.10369 0.00010 0.00000 -0.00097 -0.00097 2.10272 A4 2.07923 -0.00034 0.00000 -0.00248 -0.00250 2.07674 A5 2.07628 -0.00024 0.00000 -0.00201 -0.00202 2.07425 A6 1.98604 0.00020 0.00000 -0.00017 -0.00019 1.98586 A7 2.07754 -0.00026 0.00000 -0.00131 -0.00131 2.07623 A8 2.07409 0.00012 0.00000 0.00077 0.00077 2.07486 A9 1.98642 0.00003 0.00000 0.00054 0.00054 1.98696 A10 2.07963 -0.00025 0.00000 -0.00205 -0.00206 2.07757 A11 1.98566 0.00035 0.00000 0.00001 -0.00001 1.98565 A12 2.07768 -0.00053 0.00000 -0.00287 -0.00288 2.07479 A13 2.06537 -0.00022 0.00000 -0.00269 -0.00270 2.06268 A14 2.10313 -0.00013 0.00000 0.00069 0.00068 2.10381 A15 2.06217 0.00026 0.00000 -0.00018 -0.00019 2.06198 A16 2.07564 0.00032 0.00000 0.00161 0.00160 2.07724 A17 2.07479 -0.00013 0.00000 0.00123 0.00122 2.07601 A18 1.98560 0.00002 0.00000 0.00116 0.00115 1.98675 D1 0.31337 0.00024 0.00000 0.00357 0.00357 0.31694 D2 2.87463 -0.00040 0.00000 -0.00515 -0.00515 2.86948 D3 3.10024 0.00036 0.00000 0.00415 0.00415 3.10439 D4 -0.62168 -0.00028 0.00000 -0.00457 -0.00457 -0.62625 D5 -0.31641 -0.00013 0.00000 0.00198 0.00198 -0.31443 D6 -2.87133 0.00006 0.00000 0.00179 0.00179 -2.86954 D7 -3.10365 -0.00022 0.00000 0.00159 0.00160 -3.10206 D8 0.62461 -0.00003 0.00000 0.00141 0.00141 0.62602 D9 0.31026 0.00039 0.00000 0.00498 0.00498 0.31524 D10 3.10321 0.00013 0.00000 -0.00205 -0.00205 3.10116 D11 2.87405 -0.00033 0.00000 -0.00420 -0.00420 2.86985 D12 -0.61618 -0.00058 0.00000 -0.01124 -0.01123 -0.62741 D13 -3.11150 0.00051 0.00000 0.01243 0.01244 -3.09907 D14 0.62071 0.00013 0.00000 0.00478 0.00478 0.62549 D15 -0.31793 0.00016 0.00000 0.00492 0.00492 -0.31301 D16 -2.86890 -0.00022 0.00000 -0.00272 -0.00273 -2.87163 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.015820 0.001800 NO RMS Displacement 0.005907 0.001200 NO Predicted change in Energy=-2.137079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017193 0.029584 -0.015533 2 1 0 0.001707 0.032793 1.060162 3 6 0 1.189705 0.138444 -0.694136 4 1 0 2.104521 -0.072150 -0.168205 5 1 0 1.222085 -0.114074 -1.738111 6 6 0 -1.213283 0.336748 -0.651576 7 1 0 -2.130555 0.279321 -0.092112 8 1 0 -1.323883 0.096484 -1.692806 9 1 0 2.268639 2.192408 -1.502531 10 6 0 1.351346 2.136311 -0.942735 11 6 0 0.154394 2.443686 -1.577217 12 1 0 1.463771 2.377738 0.098044 13 1 0 0.133659 2.438947 -2.652827 14 6 0 -1.053255 2.335367 -0.897750 15 1 0 -1.968757 2.541444 -1.424337 16 1 0 -1.086890 2.586816 0.146138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.388868 2.121335 0.000000 4 H 2.129630 2.437565 1.076030 0.000000 5 H 2.126904 3.056342 1.074569 1.801404 0.000000 6 C 1.389076 2.120999 2.411532 3.377672 2.704591 7 H 2.129445 2.436197 3.377337 4.250316 3.755565 8 H 2.127242 3.056154 2.705037 3.755902 2.555061 9 H 3.480517 4.046025 2.456902 2.633550 2.543744 10 C 2.677854 3.202797 2.019753 2.458550 2.390306 11 C 2.880311 3.576519 2.676909 3.481055 2.776326 12 H 2.778486 2.926101 2.391045 2.546252 3.104675 13 H 3.575347 4.426429 3.200628 4.045152 2.922207 14 C 2.677381 3.201283 3.146236 4.037317 3.447193 15 H 3.478904 4.043364 4.035280 5.000033 4.163136 16 H 2.776658 2.922930 3.447241 4.165815 4.022011 6 7 8 9 10 6 C 0.000000 7 H 1.075958 0.000000 8 H 1.074299 1.801769 0.000000 9 H 4.036258 5.000209 4.163570 0.000000 10 C 3.146509 4.036781 3.446789 1.076079 0.000000 11 C 2.677040 3.480087 2.776333 2.130435 1.389151 12 H 3.448795 4.166376 4.022720 1.801111 1.074312 13 H 3.199765 4.043255 2.921165 2.437643 2.121030 14 C 2.020072 2.457021 2.391224 3.379524 2.413246 15 H 2.455318 2.630247 2.542788 4.252466 3.379224 16 H 2.390634 2.543724 3.104777 3.759421 2.708061 11 12 13 14 15 11 C 0.000000 12 H 2.127279 0.000000 13 H 1.075820 3.056180 0.000000 14 C 1.389901 2.707180 2.121270 0.000000 15 H 2.130892 3.758549 2.437180 1.076059 0.000000 16 H 2.128667 2.559668 3.057092 1.074272 1.801704 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 -1.413273 0.003843 -0.276916 2 1 0 -1.807702 0.004003 -1.277872 3 6 0 -0.973197 1.208538 0.255999 4 1 0 -1.296668 2.128821 -0.198189 5 1 0 -0.817635 1.280124 1.316835 6 6 0 -0.980010 -1.202984 0.257297 7 1 0 -1.307248 -2.121482 -0.197635 8 1 0 -0.824512 -1.274927 1.317846 9 1 0 1.306665 2.122548 0.199559 10 6 0 0.980533 1.203910 -0.256171 11 6 0 1.413350 -0.003820 0.276556 12 1 0 0.826411 1.277581 -1.316815 13 1 0 1.806198 -0.005680 1.278083 14 6 0 0.973401 -1.209324 -0.257324 15 1 0 1.292882 -2.129896 0.199167 16 1 0 0.816789 -1.282069 -1.317627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913746 4.0331320 2.4710448 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 231.7555678597 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) = -231.619319178 A.U. after 15 cycles Convg = 0.3992D-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 -0.000194873 0.000204580 0.000184491 2 1 0.000052299 0.000038144 -0.000012889 3 6 0.000450908 -0.000357210 -0.000593438 4 1 0.000036410 0.000162408 -0.000009390 5 1 -0.000004144 -0.000002888 0.000229887 6 6 -0.000199670 -0.000087215 -0.000128837 7 1 -0.000092741 0.000010471 -0.000070905 8 1 -0.000024504 -0.000031144 0.000072299 9 1 -0.000104630 0.000002645 -0.000044843 10 6 0.000185679 0.000079732 0.000472175 11 6 -0.000659948 -0.000142381 0.000139962 12 1 -0.000044802 0.000016098 -0.000026840 13 1 0.000003863 -0.000017885 -0.000035943 14 6 0.000395831 -0.000188390 -0.000110736 15 1 0.000103719 0.000169670 0.000021150 16 1 0.000096602 0.000143365 -0.000086143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659948 RMS 0.000204383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000675367 RMS 0.000180509 Search for a saddle point. Step number 15 out of a maximum of 66 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 9 10 11 12 13 14 15 Eigenvalues --- -0.05856 0.00179 0.01878 0.01963 0.02517 Eigenvalues --- 0.02613 0.02703 0.03054 0.03069 0.03465 Eigenvalues --- 0.04609 0.05113 0.05951 0.08264 0.13412 Eigenvalues --- 0.14548 0.14741 0.15374 0.15568 0.15923 Eigenvalues --- 0.16004 0.16204 0.16585 0.16844 0.19878 Eigenvalues --- 0.21817 0.25529 0.31658 0.33186 0.34280 Eigenvalues --- 0.36505 0.36513 0.36718 0.36731 0.37478 Eigenvalues --- 0.38471 0.39498 0.41537 0.42267 0.55243 Eigenvalues --- 0.55975 1.177481000.000001000.000001000.00000 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 0.00002 -0.13581 0.15851 -0.00153 -0.00292 R6 R7 R8 R9 R10 1 0.57618 0.11803 0.09280 0.02577 0.01713 R11 R12 R13 R14 R15 1 -0.36514 -0.16324 -0.10332 -0.16776 -0.10769 R16 R17 R18 R19 R20 1 -0.00134 -0.13828 -0.00952 0.00114 0.15865 R21 R22 A1 A2 A3 1 0.01856 0.00887 0.01339 -0.03172 0.02432 A4 A5 A6 A7 A8 1 0.05172 0.06020 0.02020 -0.08011 -0.06390 A9 A10 A11 A12 A13 1 -0.00430 0.05218 0.02229 0.06931 0.01958 A14 A15 A16 A17 A18 1 0.02051 -0.02429 -0.07814 -0.05811 -0.01303 D1 D2 D3 D4 D5 1 -0.13209 0.11516 -0.11974 0.12750 -0.15042 D6 D7 D8 D9 D10 1 0.12235 -0.17170 0.10107 -0.15570 -0.11118 D11 D12 D13 D14 D15 1 0.11485 0.15937 -0.22297 0.05685 -0.16975 D16 1 0.11007 RFO step: Lambda0=3.654052088D-07 Lambda=-7.96028668D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338491 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R2 2.62458 0.00047 0.00000 0.00100 0.00100 2.62558 R3 2.62497 0.00030 0.00000 0.00136 0.00136 2.62634 R4 2.03340 -0.00001 0.00000 0.00004 0.00004 2.03344 R5 2.03064 -0.00039 0.00000 -0.00109 -0.00109 2.02956 R6 3.81678 -0.00050 0.00000 -0.00916 -0.00916 3.80762 R7 4.51842 0.00019 0.00000 -0.00499 -0.00499 4.51343 R8 4.51702 0.00031 0.00000 -0.00241 -0.00241 4.51462 R9 2.03327 0.00008 0.00000 0.00015 0.00015 2.03341 R10 2.03013 -0.00013 0.00000 -0.00022 -0.00022 2.02991 R11 3.81738 -0.00010 0.00000 -0.00979 -0.00979 3.80759 R12 4.63988 0.00003 0.00000 -0.00808 -0.00808 4.63180 R13 4.51764 0.00010 0.00000 -0.00276 -0.00276 4.51488 R14 4.64310 -0.00006 0.00000 -0.00850 -0.00850 4.63460 R15 4.51876 0.00013 0.00000 -0.00534 -0.00534 4.51342 R16 2.03349 -0.00007 0.00000 -0.00012 -0.00012 2.03337 R17 2.62512 0.00008 0.00000 0.00032 0.00032 2.62544 R18 2.03016 -0.00013 0.00000 -0.00042 -0.00042 2.02974 R19 2.03301 0.00004 0.00000 0.00012 0.00012 2.03312 R20 2.62653 -0.00068 0.00000 -0.00106 -0.00106 2.62548 R21 2.03346 -0.00008 0.00000 -0.00045 -0.00045 2.03300 R22 2.03008 -0.00011 0.00000 -0.00037 -0.00037 2.02971 A1 2.06352 -0.00014 0.00000 -0.00078 -0.00078 2.06274 A2 2.06268 -0.00006 0.00000 -0.00027 -0.00027 2.06241 A3 2.10272 0.00022 0.00000 -0.00011 -0.00012 2.10261 A4 2.07674 0.00010 0.00000 0.00092 0.00092 2.07766 A5 2.07425 0.00012 0.00000 0.00105 0.00105 2.07530 A6 1.98586 -0.00003 0.00000 0.00005 0.00004 1.98590 A7 2.07623 0.00011 0.00000 0.00016 0.00016 2.07639 A8 2.07486 0.00001 0.00000 -0.00045 -0.00045 2.07441 A9 1.98696 -0.00009 0.00000 -0.00109 -0.00109 1.98587 A10 2.07757 -0.00011 0.00000 -0.00166 -0.00166 2.07591 A11 1.98565 0.00008 0.00000 -0.00039 -0.00039 1.98526 A12 2.07479 0.00007 0.00000 -0.00024 -0.00024 2.07455 A13 2.06268 0.00005 0.00000 0.00051 0.00051 2.06319 A14 2.10381 -0.00010 0.00000 -0.00114 -0.00114 2.10267 A15 2.06198 0.00007 0.00000 0.00064 0.00064 2.06263 A16 2.07724 -0.00006 0.00000 -0.00092 -0.00092 2.07632 A17 2.07601 -0.00015 0.00000 -0.00150 -0.00150 2.07451 A18 1.98675 0.00007 0.00000 -0.00050 -0.00051 1.98624 D1 0.31694 -0.00017 0.00000 -0.00250 -0.00250 0.31443 D2 2.86948 0.00015 0.00000 0.00119 0.00119 2.87067 D3 3.10439 -0.00012 0.00000 -0.00620 -0.00620 3.09819 D4 -0.62625 0.00021 0.00000 -0.00251 -0.00251 -0.62876 D5 -0.31443 -0.00002 0.00000 -0.00375 -0.00375 -0.31818 D6 -2.86954 -0.00005 0.00000 -0.00086 -0.00086 -2.87040 D7 -3.10206 -0.00005 0.00000 0.00005 0.00005 -3.10201 D8 0.62602 -0.00008 0.00000 0.00294 0.00294 0.62896 D9 0.31524 -0.00004 0.00000 0.00288 0.00288 0.31812 D10 3.10116 0.00004 0.00000 0.00305 0.00305 3.10421 D11 2.86985 0.00007 0.00000 -0.00143 -0.00143 2.86842 D12 -0.62741 0.00015 0.00000 -0.00126 -0.00126 -0.62867 D13 -3.09907 -0.00019 0.00000 0.00003 0.00004 -3.09903 D14 0.62549 0.00003 0.00000 0.00558 0.00558 0.63107 D15 -0.31301 -0.00012 0.00000 0.00018 0.00018 -0.31283 D16 -2.87163 0.00010 0.00000 0.00572 0.00572 -2.86591 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.010234 0.001800 NO RMS Displacement 0.003387 0.001200 NO Predicted change in Energy=-3.796306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016772 0.030572 -0.016619 2 1 0 0.003823 0.036905 1.059010 3 6 0 1.189917 0.138907 -0.696756 4 1 0 2.106071 -0.066734 -0.171153 5 1 0 1.222578 -0.115067 -1.739778 6 6 0 -1.213884 0.339017 -0.651694 7 1 0 -2.130795 0.282130 -0.091434 8 1 0 -1.326227 0.096602 -1.692117 9 1 0 2.267815 2.192128 -1.499340 10 6 0 1.350355 2.132593 -0.940297 11 6 0 0.154329 2.441305 -1.576250 12 1 0 1.461550 2.373906 0.100412 13 1 0 0.134663 2.438082 -2.651947 14 6 0 -1.053101 2.332369 -0.897635 15 1 0 -1.967660 2.539336 -1.425019 16 1 0 -1.086651 2.587817 0.145082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389395 2.121306 0.000000 4 H 2.130683 2.437928 1.076050 0.000000 5 H 2.127552 3.056416 1.073995 1.800966 0.000000 6 C 1.389797 2.121459 2.412536 3.379002 2.706745 7 H 2.130252 2.437263 3.378469 4.251952 3.757648 8 H 2.127517 3.056354 2.706199 3.757749 2.558023 9 H 3.477086 4.039283 2.453920 2.625396 2.544303 10 C 2.672211 3.194102 2.014904 2.449435 2.389032 11 C 2.876345 3.570489 2.673385 3.474745 2.775416 12 H 2.773147 2.916411 2.388406 2.538874 3.104576 13 H 3.572672 4.421987 3.197270 4.039169 2.921331 14 C 2.673656 3.196045 3.143685 4.032845 3.446427 15 H 3.476126 4.039716 4.032706 4.995904 4.162036 16 H 2.776741 2.920882 3.447987 4.164147 4.023782 6 7 8 9 10 6 C 0.000000 7 H 1.076036 0.000000 8 H 1.074182 1.801093 0.000000 9 H 4.034198 4.997806 4.164797 0.000000 10 C 3.142535 4.032765 3.445952 1.076014 0.000000 11 C 2.673280 3.476854 2.775447 2.129513 1.389322 12 H 3.444471 4.161403 4.021315 1.800643 1.074091 13 H 3.197759 4.041863 2.921986 2.437074 2.121550 14 C 2.014892 2.452522 2.388400 3.377899 2.412122 15 H 2.451043 2.626793 2.539631 4.250332 3.377812 16 H 2.389172 2.542120 3.104650 3.756745 2.706340 11 12 13 14 15 11 C 0.000000 12 H 2.127102 0.000000 13 H 1.075881 3.056178 0.000000 14 C 1.389343 2.705789 2.121219 0.000000 15 H 2.129629 3.756832 2.436261 1.075819 0.000000 16 H 2.127083 2.557554 3.055716 1.074075 1.801040 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 -1.411329 0.003666 0.276859 2 1 0 -1.802495 0.004350 1.279072 3 6 0 -0.978041 -1.203375 -0.257682 4 1 0 -1.301745 -2.122744 0.198236 5 1 0 -0.824803 -1.276295 -1.318184 6 6 0 -0.970692 1.209150 -0.256230 7 1 0 -1.292463 2.129197 0.199654 8 1 0 -0.817442 1.281717 -1.316944 9 1 0 1.293782 -2.129016 -0.196604 10 6 0 0.969973 -1.208657 0.257150 11 6 0 1.411254 -0.004251 -0.276605 12 1 0 0.815518 -1.280163 1.317670 13 1 0 1.805389 -0.005614 -1.277693 14 6 0 0.977924 1.203451 0.256266 15 1 0 1.303623 2.121302 -0.200742 16 1 0 0.826105 1.277369 1.316985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912074 4.0470517 2.4763957 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 231.9028687455 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) = -231.619314999 A.U. after 13 cycles Convg = 0.7954D-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 -0.000180584 -0.000109354 0.000017125 2 1 0.000011849 -0.000025685 0.000004838 3 6 0.000168417 -0.000029365 0.000255370 4 1 -0.000119533 -0.000297902 0.000055842 5 1 -0.000061560 -0.000073284 -0.000190850 6 6 0.000189360 -0.000395244 0.000207378 7 1 0.000001503 -0.000034433 0.000006521 8 1 0.000007729 -0.000060627 -0.000073827 9 1 0.000052376 -0.000106542 -0.000028504 10 6 0.000144357 0.000642275 -0.000250692 11 6 -0.000020687 0.000224967 -0.000235634 12 1 -0.000038342 0.000018070 0.000161319 13 1 0.000049395 -0.000094635 0.000024260 14 6 -0.000060515 0.000149508 -0.000076231 15 1 -0.000127548 0.000224457 -0.000045582 16 1 -0.000016217 -0.000032207 0.000168667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642275 RMS 0.000166154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000845908 RMS 0.000167360 Search for a saddle point. Step number 16 out of a maximum of 66 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 9 10 11 12 13 14 15 16 Eigenvalues --- -0.06067 0.00422 0.01912 0.01983 0.02513 Eigenvalues --- 0.02595 0.02845 0.02958 0.03179 0.03741 Eigenvalues --- 0.05082 0.05196 0.06026 0.08212 0.13362 Eigenvalues --- 0.13980 0.14711 0.15392 0.15567 0.15882 Eigenvalues --- 0.16037 0.16275 0.16614 0.16893 0.20122 Eigenvalues --- 0.22315 0.26060 0.31708 0.33154 0.34205 Eigenvalues --- 0.36505 0.36513 0.36714 0.36733 0.37506 Eigenvalues --- 0.38459 0.39601 0.41331 0.42800 0.54106 Eigenvalues --- 0.55958 1.185691000.000001000.000001000.00000 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 -0.00004 -0.12886 0.15842 -0.00148 -0.00249 R6 R7 R8 R9 R10 1 0.52693 0.07861 0.06002 0.02405 0.01714 R11 R12 R13 R14 R15 1 -0.41315 -0.21441 -0.13560 -0.22080 -0.14539 R16 R17 R18 R19 R20 1 -0.00044 -0.13063 -0.00825 0.00150 0.15837 R21 R22 A1 A2 A3 1 0.01814 0.00913 0.01000 -0.02860 0.01917 A4 A5 A6 A7 A8 1 0.04218 0.05586 0.02000 -0.07613 -0.06742 A9 A10 A11 A12 A13 1 -0.00932 0.04674 0.02080 0.06541 0.01756 A14 A15 A16 A17 A18 1 0.01426 -0.02251 -0.08180 -0.06063 -0.01517 D1 D2 D3 D4 D5 1 -0.12106 0.10238 -0.12521 0.09822 -0.15628 D6 D7 D8 D9 D10 1 0.12495 -0.15985 0.12138 -0.14427 -0.11968 D11 D12 D13 D14 D15 1 0.10360 0.12819 -0.20527 0.08694 -0.17272 D16 1 0.11949 RFO step: Lambda0=4.535724268D-07 Lambda=-1.81984153D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360128 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62558 0.00008 0.00000 -0.00163 -0.00163 2.62394 R3 2.62634 -0.00015 0.00000 -0.00036 -0.00036 2.62598 R4 2.03344 -0.00002 0.00000 -0.00013 -0.00013 2.03331 R5 2.02956 0.00030 0.00000 0.00030 0.00030 2.02986 R6 3.80762 0.00085 0.00000 0.01854 0.01854 3.82616 R7 4.51343 -0.00007 0.00000 0.01410 0.01411 4.52754 R8 4.51462 -0.00018 0.00000 0.01234 0.01234 4.52696 R9 2.03341 0.00001 0.00000 0.00028 0.00028 2.03369 R10 2.02991 0.00012 0.00000 0.00009 0.00009 2.03000 R11 3.80759 0.00019 0.00000 0.01618 0.01618 3.82378 R12 4.63180 0.00025 0.00000 0.01721 0.01721 4.64901 R13 4.51488 0.00008 0.00000 0.00936 0.00936 4.52424 R14 4.63460 0.00000 0.00000 0.01585 0.01585 4.65044 R15 4.51342 -0.00006 0.00000 0.01208 0.01209 4.52551 R16 2.03337 0.00005 0.00000 -0.00018 -0.00018 2.03319 R17 2.62544 0.00014 0.00000 -0.00160 -0.00160 2.62384 R18 2.02974 0.00019 0.00000 0.00010 0.00010 2.02984 R19 2.03312 -0.00002 0.00000 -0.00005 -0.00005 2.03307 R20 2.62548 0.00020 0.00000 -0.00013 -0.00013 2.62534 R21 2.03300 0.00003 0.00000 0.00033 0.00033 2.03334 R22 2.02971 0.00011 0.00000 -0.00001 -0.00001 2.02970 A1 2.06274 -0.00002 0.00000 0.00049 0.00049 2.06323 A2 2.06241 0.00004 0.00000 0.00002 0.00001 2.06242 A3 2.10261 -0.00001 0.00000 0.00120 0.00119 2.10380 A4 2.07766 -0.00024 0.00000 0.00145 0.00145 2.07910 A5 2.07530 -0.00014 0.00000 0.00070 0.00069 2.07600 A6 1.98590 0.00012 0.00000 0.00115 0.00114 1.98704 A7 2.07639 -0.00001 0.00000 0.00014 0.00014 2.07652 A8 2.07441 -0.00008 0.00000 0.00043 0.00043 2.07484 A9 1.98587 0.00002 0.00000 0.00123 0.00123 1.98710 A10 2.07591 0.00010 0.00000 0.00141 0.00141 2.07731 A11 1.98526 0.00003 0.00000 0.00124 0.00123 1.98650 A12 2.07455 -0.00010 0.00000 0.00101 0.00101 2.07556 A13 2.06319 0.00003 0.00000 0.00012 0.00011 2.06330 A14 2.10267 -0.00017 0.00000 0.00154 0.00153 2.10420 A15 2.06263 0.00010 0.00000 -0.00012 -0.00013 2.06250 A16 2.07632 0.00007 0.00000 0.00077 0.00076 2.07709 A17 2.07451 0.00006 0.00000 0.00047 0.00047 2.07498 A18 1.98624 -0.00005 0.00000 0.00109 0.00108 1.98732 D1 0.31443 0.00025 0.00000 -0.00361 -0.00361 0.31082 D2 2.87067 -0.00020 0.00000 0.00284 0.00284 2.87351 D3 3.09819 0.00030 0.00000 0.00170 0.00170 3.09989 D4 -0.62876 -0.00014 0.00000 0.00815 0.00815 -0.62061 D5 -0.31818 -0.00001 0.00000 0.00174 0.00174 -0.31644 D6 -2.87040 0.00010 0.00000 -0.00193 -0.00193 -2.87234 D7 -3.10201 -0.00006 0.00000 -0.00366 -0.00366 -3.10567 D8 0.62896 0.00006 0.00000 -0.00733 -0.00734 0.62162 D9 0.31812 -0.00005 0.00000 -0.00441 -0.00441 0.31371 D10 3.10421 -0.00013 0.00000 0.00035 0.00035 3.10456 D11 2.86842 0.00002 0.00000 0.00266 0.00266 2.87108 D12 -0.62867 -0.00006 0.00000 0.00741 0.00741 -0.62126 D13 -3.09903 0.00005 0.00000 -0.00526 -0.00526 -3.10429 D14 0.63107 -0.00008 0.00000 -0.00985 -0.00985 0.62122 D15 -0.31283 -0.00004 0.00000 -0.00046 -0.00046 -0.31329 D16 -2.86591 -0.00017 0.00000 -0.00505 -0.00505 -2.87096 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.011325 0.001800 NO RMS Displacement 0.003602 0.001200 NO Predicted change in Energy=-8.892234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016840 0.029599 -0.015956 2 1 0 0.003309 0.035982 1.059685 3 6 0 1.189354 0.134435 -0.695752 4 1 0 2.105938 -0.070081 -0.170605 5 1 0 1.221410 -0.117122 -1.739543 6 6 0 -1.214345 0.334817 -0.651433 7 1 0 -2.131364 0.277094 -0.091153 8 1 0 -1.325389 0.093901 -1.692393 9 1 0 2.268331 2.194847 -1.500062 10 6 0 1.350799 2.137741 -0.941067 11 6 0 0.154606 2.442222 -1.576895 12 1 0 1.461479 2.377841 0.100031 13 1 0 0.134775 2.437819 -2.652557 14 6 0 -1.052982 2.336679 -0.898170 15 1 0 -1.967651 2.545329 -1.425060 16 1 0 -1.085418 2.588764 0.145397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.388531 2.120838 0.000000 4 H 2.130737 2.438424 1.075980 0.000000 5 H 2.127333 3.056614 1.074155 1.801713 0.000000 6 C 1.389606 2.121298 2.412444 3.379262 2.705760 7 H 2.130286 2.437086 3.378322 4.252243 3.756820 8 H 2.127646 3.056587 2.705341 3.757224 2.555962 9 H 3.480356 4.042688 2.460975 2.631297 2.549234 10 C 2.677785 3.199395 2.024717 2.457301 2.395562 11 C 2.878659 3.572735 2.678245 3.478076 2.777548 12 H 2.777251 2.920873 2.395870 2.545760 3.109101 13 H 3.574099 4.423443 3.201062 4.041675 2.922686 14 C 2.678528 3.200336 3.149432 4.037403 3.449914 15 H 3.481398 4.044189 4.038685 5.000815 4.166252 16 H 2.777988 2.921976 3.450485 4.165822 4.024460 6 7 8 9 10 6 C 0.000000 7 H 1.076183 0.000000 8 H 1.074230 1.801979 0.000000 9 H 4.038429 5.002011 4.167228 0.000000 10 C 3.148712 4.038542 3.450182 1.075918 0.000000 11 C 2.677997 3.481504 2.778190 2.129537 1.388475 12 H 3.449446 4.166319 4.024401 1.801331 1.074143 13 H 3.201132 4.045357 2.923687 2.437076 2.120839 14 C 2.023455 2.460909 2.394796 3.378388 2.412381 15 H 2.460149 2.636475 2.548228 4.251118 3.378237 16 H 2.394126 2.548289 3.107958 3.756372 2.705361 11 12 13 14 15 11 C 0.000000 12 H 2.127003 0.000000 13 H 1.075854 3.056221 0.000000 14 C 1.389272 2.705664 2.121054 0.000000 15 H 2.130179 3.756713 2.436904 1.075996 0.000000 16 H 2.127304 2.556019 3.056175 1.074073 1.801821 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 -1.412225 -0.000077 0.278779 2 1 0 -1.802180 -0.000059 1.281468 3 6 0 -0.979831 -1.205722 -0.257387 4 1 0 -1.299349 -2.126320 0.198837 5 1 0 -0.825192 -1.277355 -1.317936 6 6 0 -0.978244 1.206721 -0.256296 7 1 0 -1.302657 2.125922 0.199769 8 1 0 -0.824775 1.278607 -1.317074 9 1 0 1.301847 -2.125951 -0.198034 10 6 0 0.978444 -1.206212 0.257039 11 6 0 1.411963 -0.000788 -0.278570 12 1 0 0.824143 -1.277800 1.317629 13 1 0 1.803784 -0.000961 -1.280537 14 6 0 0.979213 1.206168 0.256275 15 1 0 1.303338 2.125166 -0.199962 16 1 0 0.825120 1.278218 1.316792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896438 4.0277792 2.4696137 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 231.6952050438 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) = -231.619318476 A.U. after 11 cycles Convg = 0.2057D-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 -0.000225031 -0.000212658 -0.000013124 2 1 0.000029469 -0.000007573 -0.000003479 3 6 0.000275855 0.000359132 0.000105554 4 1 -0.000134111 -0.000225628 0.000057804 5 1 -0.000038582 0.000040604 -0.000023172 6 6 0.000132150 0.000389510 0.000143158 7 1 0.000103358 0.000118531 -0.000133984 8 1 -0.000018079 -0.000020837 0.000012168 9 1 0.000035895 -0.000109298 -0.000037057 10 6 0.000113547 0.000121638 -0.000169061 11 6 -0.000152088 0.000379661 -0.000160954 12 1 -0.000057394 -0.000128859 0.000079660 13 1 0.000039011 -0.000057971 0.000002823 14 6 -0.000082111 -0.000710398 -0.000001781 15 1 0.000007463 -0.000013592 0.000052019 16 1 -0.000029353 0.000077739 0.000089425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710398 RMS 0.000173615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000454333 RMS 0.000129030 Search for a saddle point. Step number 17 out of a maximum of 66 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 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.05802 0.01252 0.01827 0.01993 0.02543 Eigenvalues --- 0.02556 0.02845 0.03073 0.03379 0.03735 Eigenvalues --- 0.05022 0.05145 0.06129 0.08185 0.13291 Eigenvalues --- 0.13744 0.14744 0.15426 0.15581 0.15889 Eigenvalues --- 0.16058 0.16331 0.16618 0.16959 0.20021 Eigenvalues --- 0.22605 0.26335 0.31773 0.33175 0.34178 Eigenvalues --- 0.36505 0.36517 0.36715 0.36736 0.37504 Eigenvalues --- 0.38483 0.39700 0.41100 0.43360 0.53533 Eigenvalues --- 0.56012 1.192541000.000001000.000001000.00000 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 -0.00020 -0.13548 0.16009 -0.00233 -0.00765 R6 R7 R8 R9 R10 1 0.54209 0.09058 0.07078 0.02458 0.01656 R11 R12 R13 R14 R15 1 -0.38932 -0.19287 -0.11843 -0.17504 -0.11666 R16 R17 R18 R19 R20 1 -0.00150 -0.13959 -0.00990 0.00246 0.15319 R21 R22 A1 A2 A3 1 0.01556 0.00877 0.00988 -0.02900 0.02604 A4 A5 A6 A7 A8 1 0.05031 0.06315 0.02350 -0.07829 -0.06478 A9 A10 A11 A12 A13 1 -0.01115 0.04673 0.02296 0.06861 0.02009 A14 A15 A16 A17 A18 1 0.01775 -0.01952 -0.08009 -0.05823 -0.01331 D1 D2 D3 D4 D5 1 -0.14952 0.11337 -0.13356 0.12933 -0.16016 D6 D7 D8 D9 D10 1 0.12617 -0.18376 0.10256 -0.15944 -0.10507 D11 D12 D13 D14 D15 1 0.10266 0.15703 -0.21877 0.06462 -0.15666 D16 1 0.12673 RFO step: Lambda0=8.120033026D-07 Lambda=-9.93952898D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217701 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62394 0.00014 0.00000 0.00143 0.00143 2.62537 R3 2.62598 -0.00011 0.00000 -0.00053 -0.00053 2.62545 R4 2.03331 -0.00004 0.00000 0.00003 0.00003 2.03334 R5 2.02986 0.00015 0.00000 0.00022 0.00022 2.03008 R6 3.82616 0.00045 0.00000 -0.00832 -0.00832 3.81784 R7 4.52754 -0.00021 0.00000 -0.00658 -0.00658 4.52096 R8 4.52696 -0.00025 0.00000 -0.00755 -0.00755 4.51940 R9 2.03369 -0.00002 0.00000 -0.00042 -0.00042 2.03327 R10 2.03000 0.00008 0.00000 -0.00008 -0.00008 2.02992 R11 3.82378 -0.00011 0.00000 -0.00588 -0.00587 3.81790 R12 4.64901 -0.00003 0.00000 -0.00485 -0.00485 4.64416 R13 4.52424 0.00002 0.00000 -0.00385 -0.00385 4.52039 R14 4.65044 -0.00025 0.00000 -0.00692 -0.00692 4.64353 R15 4.52551 -0.00015 0.00000 -0.00551 -0.00551 4.52000 R16 2.03319 0.00004 0.00000 0.00018 0.00018 2.03337 R17 2.62384 0.00015 0.00000 0.00138 0.00138 2.62522 R18 2.02984 0.00016 0.00000 0.00037 0.00037 2.03020 R19 2.03307 0.00000 0.00000 -0.00004 -0.00004 2.03303 R20 2.62534 0.00003 0.00000 -0.00015 -0.00015 2.62519 R21 2.03334 -0.00002 0.00000 -0.00002 -0.00002 2.03331 R22 2.02970 0.00009 0.00000 0.00030 0.00030 2.03001 A1 2.06323 -0.00006 0.00000 -0.00060 -0.00060 2.06263 A2 2.06242 0.00002 0.00000 0.00033 0.00033 2.06275 A3 2.10380 0.00005 0.00000 -0.00036 -0.00036 2.10344 A4 2.07910 -0.00023 0.00000 -0.00243 -0.00244 2.07667 A5 2.07600 -0.00009 0.00000 -0.00145 -0.00146 2.07453 A6 1.98704 0.00011 0.00000 -0.00064 -0.00066 1.98639 A7 2.07652 0.00001 0.00000 0.00058 0.00058 2.07710 A8 2.07484 -0.00009 0.00000 -0.00002 -0.00002 2.07481 A9 1.98710 -0.00003 0.00000 -0.00061 -0.00061 1.98649 A10 2.07731 0.00007 0.00000 -0.00032 -0.00032 2.07699 A11 1.98650 0.00004 0.00000 0.00001 0.00001 1.98651 A12 2.07556 -0.00008 0.00000 -0.00097 -0.00097 2.07458 A13 2.06330 0.00005 0.00000 -0.00046 -0.00046 2.06284 A14 2.10420 -0.00022 0.00000 -0.00124 -0.00125 2.10296 A15 2.06250 0.00012 0.00000 0.00040 0.00040 2.06289 A16 2.07709 0.00003 0.00000 -0.00023 -0.00023 2.07686 A17 2.07498 0.00000 0.00000 -0.00049 -0.00049 2.07449 A18 1.98732 -0.00004 0.00000 -0.00084 -0.00084 1.98648 D1 0.31082 0.00020 0.00000 0.00526 0.00526 0.31608 D2 2.87351 -0.00017 0.00000 -0.00337 -0.00337 2.87014 D3 3.09989 0.00022 0.00000 0.00334 0.00333 3.10322 D4 -0.62061 -0.00015 0.00000 -0.00530 -0.00529 -0.62590 D5 -0.31644 -0.00008 0.00000 0.00142 0.00142 -0.31502 D6 -2.87234 0.00013 0.00000 0.00172 0.00172 -2.87062 D7 -3.10567 -0.00009 0.00000 0.00353 0.00353 -3.10214 D8 0.62162 0.00012 0.00000 0.00382 0.00382 0.62545 D9 0.31371 -0.00003 0.00000 0.00142 0.00142 0.31513 D10 3.10456 -0.00015 0.00000 -0.00263 -0.00263 3.10193 D11 2.87108 0.00004 0.00000 -0.00093 -0.00093 2.87015 D12 -0.62126 -0.00008 0.00000 -0.00498 -0.00498 -0.62624 D13 -3.10429 0.00005 0.00000 0.00056 0.00056 -3.10373 D14 0.62122 0.00009 0.00000 0.00371 0.00371 0.62492 D15 -0.31329 -0.00008 0.00000 -0.00365 -0.00365 -0.31694 D16 -2.87096 -0.00004 0.00000 -0.00051 -0.00051 -2.87147 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.006461 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-4.562134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017230 0.029448 -0.016064 2 1 0 0.002376 0.033830 1.059602 3 6 0 1.190169 0.137854 -0.694704 4 1 0 2.104881 -0.071296 -0.168086 5 1 0 1.222976 -0.114984 -1.738282 6 6 0 -1.213907 0.335969 -0.651861 7 1 0 -2.131391 0.278906 -0.092706 8 1 0 -1.324694 0.095469 -1.692902 9 1 0 2.267891 2.192984 -1.501880 10 6 0 1.350700 2.136531 -0.942077 11 6 0 0.153871 2.442854 -1.577420 12 1 0 1.462078 2.378400 0.098738 13 1 0 0.133577 2.437598 -2.653049 14 6 0 -1.052812 2.334828 -0.897643 15 1 0 -1.968078 2.544129 -1.423210 16 1 0 -1.084395 2.587348 0.146011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389286 2.121147 0.000000 4 H 2.129933 2.436964 1.075997 0.000000 5 H 2.127207 3.056169 1.074271 1.801438 0.000000 6 C 1.389327 2.121259 2.412605 3.378499 2.705932 7 H 2.130206 2.437383 3.378617 4.251390 3.756974 8 H 2.127347 3.056337 2.706054 3.756974 2.556750 9 H 3.479989 4.044217 2.456945 2.632972 2.544494 10 C 2.677412 3.200945 2.020315 2.458120 2.391564 11 C 2.879521 3.574945 2.676962 3.480462 2.776941 12 H 2.778329 2.924208 2.392390 2.546645 3.106249 13 H 3.574300 4.424827 3.200050 4.044209 2.922202 14 C 2.676638 3.199815 3.146242 4.036423 3.447821 15 H 3.479869 4.043346 4.036756 5.000477 4.165690 16 H 2.776322 2.921673 3.446804 4.163955 4.022080 6 7 8 9 10 6 C 0.000000 7 H 1.075959 0.000000 8 H 1.074188 1.801399 0.000000 9 H 4.036577 5.000315 4.164460 0.000000 10 C 3.146976 4.036974 3.447812 1.076014 0.000000 11 C 2.677021 3.479866 2.776636 2.130076 1.389206 12 H 3.449032 4.166238 4.023412 1.801581 1.074338 13 H 3.199580 4.042943 2.921302 2.437277 2.121192 14 C 2.020346 2.457248 2.391879 3.378208 2.412087 15 H 2.457585 2.632137 2.546097 4.251226 3.378151 16 H 2.392088 2.545995 3.106253 3.756180 2.704969 11 12 13 14 15 11 C 0.000000 12 H 2.127220 0.000000 13 H 1.075833 3.056264 0.000000 14 C 1.389191 2.705429 2.121210 0.000000 15 H 2.129954 3.756296 2.437377 1.075983 0.000000 16 H 2.127063 2.555468 3.056243 1.074234 1.801449 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 -1.412833 0.003265 -0.277242 2 1 0 -1.805633 0.003985 -1.278825 3 6 0 -0.973958 1.208632 0.256233 4 1 0 -1.296575 2.128589 -0.199142 5 1 0 -0.819351 1.280588 1.316883 6 6 0 -0.979978 -1.203966 0.257043 7 1 0 -1.306123 -2.122791 -0.198015 8 1 0 -0.825256 -1.276156 1.317575 9 1 0 1.306035 2.122412 0.199513 10 6 0 0.980236 1.203815 -0.256384 11 6 0 1.412727 -0.003558 0.277559 12 1 0 0.826908 1.276482 -1.317238 13 1 0 1.804656 -0.004889 1.279461 14 6 0 0.973835 -1.208263 -0.257146 15 1 0 1.296163 -2.128802 0.197224 16 1 0 0.818995 -1.278973 -1.317808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911143 4.0331681 2.4713671 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 231.7567675821 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) = -231.619322062 A.U. after 13 cycles Convg = 0.7441D-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 -0.000049565 0.000093204 0.000041089 2 1 -0.000012371 0.000015704 0.000004558 3 6 -0.000043335 -0.000116879 -0.000126744 4 1 0.000027091 0.000077914 -0.000011973 5 1 0.000009118 -0.000005406 0.000015880 6 6 0.000091301 0.000017938 -0.000028053 7 1 -0.000015260 -0.000004423 0.000019263 8 1 -0.000001100 -0.000023019 -0.000033362 9 1 -0.000004722 0.000011454 0.000020485 10 6 0.000124999 0.000004432 0.000148475 11 6 0.000003817 -0.000101487 -0.000042262 12 1 0.000001168 -0.000044504 -0.000058990 13 1 -0.000008322 0.000004150 -0.000014998 14 6 -0.000070320 0.000123553 0.000051107 15 1 -0.000033537 -0.000058559 0.000007624 16 1 -0.000018962 0.000005928 0.000007900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148475 RMS 0.000055510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209715 RMS 0.000056715 Search for a saddle point. Step number 18 out of a maximum of 66 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 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.05921 0.01156 0.01873 0.02159 0.02535 Eigenvalues --- 0.02644 0.02821 0.02980 0.03522 0.03777 Eigenvalues --- 0.05110 0.05618 0.06555 0.07960 0.13035 Eigenvalues --- 0.13436 0.14742 0.15468 0.15575 0.15946 Eigenvalues --- 0.16095 0.16420 0.16623 0.17013 0.20764 Eigenvalues --- 0.22653 0.26658 0.31861 0.33170 0.34231 Eigenvalues --- 0.36506 0.36518 0.36709 0.36739 0.37519 Eigenvalues --- 0.38464 0.39591 0.41676 0.44077 0.53002 Eigenvalues --- 0.56164 1.194471000.000001000.000001000.00000 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 -0.00024 -0.13314 0.15644 -0.00312 -0.00878 R6 R7 R8 R9 R10 1 0.55191 0.09432 0.09198 0.02449 0.01702 R11 R12 R13 R14 R15 1 -0.38080 -0.19836 -0.10920 -0.17755 -0.10656 R16 R17 R18 R19 R20 1 -0.00144 -0.13409 -0.01014 0.00298 0.15454 R21 R22 A1 A2 A3 1 0.01658 0.00950 0.01263 -0.02726 0.02132 A4 A5 A6 A7 A8 1 0.04985 0.06480 0.02531 -0.07430 -0.06648 A9 A10 A11 A12 A13 1 -0.01123 0.04951 0.02418 0.07088 0.02020 A14 A15 A16 A17 A18 1 0.01957 -0.02070 -0.07701 -0.05622 -0.01198 D1 D2 D3 D4 D5 1 -0.14767 0.11628 -0.13222 0.13173 -0.16392 D6 D7 D8 D9 D10 1 0.11841 -0.18729 0.09504 -0.16059 -0.10499 D11 D12 D13 D14 D15 1 0.11198 0.16758 -0.20797 0.06144 -0.14425 D16 1 0.12516 RFO step: Lambda0=2.833853421D-08 Lambda=-9.50768180D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100105 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R2 2.62537 0.00000 0.00000 -0.00014 -0.00014 2.62523 R3 2.62545 -0.00006 0.00000 -0.00015 -0.00015 2.62530 R4 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R5 2.03008 -0.00008 0.00000 -0.00009 -0.00009 2.02999 R6 3.81784 -0.00021 0.00000 -0.00026 -0.00026 3.81758 R7 4.52096 0.00006 0.00000 -0.00062 -0.00062 4.52034 R8 4.51940 0.00011 0.00000 0.00124 0.00124 4.52064 R9 2.03327 0.00004 0.00000 0.00005 0.00005 2.03332 R10 2.02992 0.00001 0.00000 0.00010 0.00010 2.03002 R11 3.81790 -0.00003 0.00000 -0.00024 -0.00024 3.81766 R12 4.64416 -0.00002 0.00000 -0.00055 -0.00055 4.64361 R13 4.52039 0.00001 0.00000 0.00000 0.00000 4.52039 R14 4.64353 -0.00003 0.00000 -0.00086 -0.00086 4.64266 R15 4.52000 0.00005 0.00000 0.00088 0.00088 4.52087 R16 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03335 R17 2.62522 0.00012 0.00000 0.00011 0.00011 2.62533 R18 2.03020 -0.00010 0.00000 -0.00020 -0.00020 2.03000 R19 2.03303 0.00002 0.00000 0.00003 0.00003 2.03306 R20 2.62519 0.00011 0.00000 0.00037 0.00037 2.62556 R21 2.03331 0.00002 0.00000 0.00008 0.00008 2.03339 R22 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 A1 2.06263 0.00005 0.00000 0.00024 0.00024 2.06287 A2 2.06275 0.00001 0.00000 0.00010 0.00010 2.06285 A3 2.10344 -0.00006 0.00000 -0.00040 -0.00040 2.10303 A4 2.07667 0.00006 0.00000 0.00035 0.00034 2.07701 A5 2.07453 0.00005 0.00000 0.00032 0.00032 2.07485 A6 1.98639 -0.00002 0.00000 0.00014 0.00014 1.98653 A7 2.07710 -0.00003 0.00000 -0.00012 -0.00012 2.07698 A8 2.07481 0.00002 0.00000 -0.00009 -0.00009 2.07473 A9 1.98649 0.00001 0.00000 -0.00001 -0.00001 1.98648 A10 2.07699 0.00001 0.00000 0.00006 0.00006 2.07705 A11 1.98651 -0.00002 0.00000 -0.00007 -0.00007 1.98644 A12 2.07458 0.00005 0.00000 0.00023 0.00023 2.07481 A13 2.06284 -0.00004 0.00000 -0.00012 -0.00012 2.06272 A14 2.10296 0.00008 0.00000 0.00026 0.00026 2.10322 A15 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06281 A16 2.07686 0.00004 0.00000 0.00023 0.00022 2.07708 A17 2.07449 0.00002 0.00000 0.00014 0.00014 2.07462 A18 1.98648 -0.00003 0.00000 -0.00010 -0.00010 1.98638 D1 0.31608 -0.00007 0.00000 -0.00072 -0.00072 0.31536 D2 2.87014 0.00008 0.00000 0.00080 0.00080 2.87094 D3 3.10322 -0.00007 0.00000 -0.00090 -0.00090 3.10232 D4 -0.62590 0.00008 0.00000 0.00061 0.00061 -0.62529 D5 -0.31502 -0.00002 0.00000 -0.00050 -0.00050 -0.31552 D6 -2.87062 -0.00002 0.00000 -0.00011 -0.00011 -2.87073 D7 -3.10214 -0.00003 0.00000 -0.00035 -0.00035 -3.10249 D8 0.62545 -0.00003 0.00000 0.00005 0.00005 0.62549 D9 0.31513 0.00000 0.00000 0.00039 0.00039 0.31552 D10 3.10193 0.00002 0.00000 0.00057 0.00057 3.10250 D11 2.87015 0.00005 0.00000 0.00077 0.00077 2.87092 D12 -0.62624 0.00008 0.00000 0.00095 0.00095 -0.62529 D13 -3.10373 0.00003 0.00000 0.00087 0.00087 -3.10286 D14 0.62492 -0.00002 0.00000 0.00042 0.00042 0.62534 D15 -0.31694 0.00006 0.00000 0.00104 0.00104 -0.31590 D16 -2.87147 0.00001 0.00000 0.00058 0.00058 -2.87089 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002586 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-4.612144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016998 0.029812 -0.016042 2 1 0 0.003054 0.035121 1.059615 3 6 0 1.189901 0.137518 -0.695530 4 1 0 2.105173 -0.070511 -0.169455 5 1 0 1.222174 -0.115452 -1.739046 6 6 0 -1.213697 0.336177 -0.651698 7 1 0 -2.131030 0.279450 -0.092206 8 1 0 -1.324784 0.094831 -1.692564 9 1 0 2.268188 2.193047 -1.500786 10 6 0 1.350765 2.136210 -0.941426 11 6 0 0.154088 2.442694 -1.577106 12 1 0 1.461799 2.377140 0.099534 13 1 0 0.134240 2.437574 -2.652763 14 6 0 -1.053133 2.334906 -0.897846 15 1 0 -1.968305 2.543556 -1.423924 16 1 0 -1.085424 2.587792 0.145709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389212 2.121232 0.000000 4 H 2.130072 2.437350 1.075989 0.000000 5 H 2.127297 3.056375 1.074226 1.801478 0.000000 6 C 1.389247 2.121252 2.412193 3.378291 2.705506 7 H 2.130083 2.437356 3.378273 4.251336 3.756595 8 H 2.127266 3.056340 2.705465 3.756568 2.556046 9 H 3.479385 4.042663 2.456895 2.631104 2.545600 10 C 2.676570 3.199229 2.020176 2.456560 2.392220 11 C 2.878922 3.573726 2.676551 3.479140 2.776895 12 H 2.776716 2.921428 2.392063 2.545050 3.106576 13 H 3.573862 4.423883 3.199287 4.042509 2.921715 14 C 2.676680 3.199406 3.146530 4.036270 3.448028 15 H 3.479747 4.043076 4.036563 5.000026 4.165187 16 H 2.776862 2.921667 3.447990 4.164831 4.023039 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801462 0.000000 9 H 4.036389 4.999907 4.165181 0.000000 10 C 3.146511 4.036289 3.448188 1.076001 0.000000 11 C 2.676683 3.479414 2.777202 2.130156 1.389265 12 H 3.447921 4.164792 4.023132 1.801437 1.074232 13 H 3.199541 4.042945 2.922187 2.437330 2.121185 14 C 2.020220 2.456791 2.392343 3.378584 2.412489 15 H 2.457293 2.631754 2.546083 4.251662 3.378603 16 H 2.392088 2.545258 3.106670 3.756791 2.705699 11 12 13 14 15 11 C 0.000000 12 H 2.127329 0.000000 13 H 1.075852 3.056338 0.000000 14 C 1.389387 2.705814 2.121350 0.000000 15 H 2.130303 3.756891 2.437616 1.076026 0.000000 16 H 2.127331 2.556336 3.056402 1.074245 1.801439 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 1.412417 -0.000111 -0.277670 2 1 0 1.804135 -0.000181 -1.279682 3 6 0 0.976841 -1.206131 0.256839 4 1 0 1.300248 -2.125759 -0.198622 5 1 0 0.822788 -1.278029 1.317527 6 6 0 0.977035 1.206061 0.256742 7 1 0 1.300742 2.125577 -0.198731 8 1 0 0.823215 1.278018 1.317474 9 1 0 -1.300713 -2.125741 0.198506 10 6 0 -0.976947 -1.206148 -0.256799 11 6 0 -1.412451 0.000011 0.277591 12 1 0 -0.822704 -1.278084 -1.317463 13 1 0 -1.804357 -0.000107 1.279523 14 6 0 -0.976860 1.206341 -0.256661 15 1 0 -1.300850 2.125921 0.198569 16 1 0 -0.822713 1.278251 -1.317354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907085 4.0342938 2.4718645 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 231.7655454241 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) = -231.619322416 A.U. after 13 cycles Convg = 0.3707D-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 -0.000000158 -0.000002927 0.000026041 2 1 0.000002333 0.000004969 -0.000006603 3 6 0.000066144 -0.000021623 0.000032675 4 1 0.000004827 -0.000026757 -0.000006459 5 1 -0.000004397 0.000006960 -0.000012101 6 6 -0.000065771 0.000009767 -0.000000463 7 1 -0.000010777 -0.000012579 -0.000003656 8 1 0.000001575 0.000016560 -0.000007894 9 1 -0.000006633 0.000004140 -0.000002879 10 6 -0.000011651 0.000029922 -0.000013389 11 6 -0.000061714 -0.000001327 0.000008764 12 1 -0.000007537 -0.000000558 0.000008867 13 1 -0.000009092 0.000001941 -0.000000420 14 6 0.000077575 0.000018221 -0.000024344 15 1 0.000023660 -0.000024036 -0.000001026 16 1 0.000001615 -0.000002672 0.000002886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077575 RMS 0.000023364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098336 RMS 0.000025424 Search for a saddle point. Step number 19 out of a maximum of 66 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 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.06584 0.01217 0.01723 0.02155 0.02302 Eigenvalues --- 0.02581 0.02869 0.03034 0.03345 0.03639 Eigenvalues --- 0.05187 0.05671 0.06991 0.07876 0.13069 Eigenvalues --- 0.13387 0.14747 0.15473 0.15577 0.15942 Eigenvalues --- 0.16144 0.16385 0.16712 0.17141 0.21756 Eigenvalues --- 0.22620 0.27214 0.31848 0.33168 0.34245 Eigenvalues --- 0.36508 0.36518 0.36710 0.36737 0.37638 Eigenvalues --- 0.38400 0.39520 0.42754 0.44280 0.52451 Eigenvalues --- 0.56354 1.196481000.000001000.000001000.00000 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 -0.00169 -0.12816 0.16911 -0.00139 -0.00232 R6 R7 R8 R9 R10 1 0.55572 0.05341 0.09207 0.02159 0.01978 R11 R12 R13 R14 R15 1 -0.37413 -0.22266 -0.09610 -0.18722 -0.09158 R16 R17 R18 R19 R20 1 -0.00226 -0.14118 -0.00814 0.00224 0.13476 R21 R22 A1 A2 A3 1 0.01437 0.00759 0.00407 -0.03039 0.02544 A4 A5 A6 A7 A8 1 0.05979 0.06106 0.03257 -0.06835 -0.06898 A9 A10 A11 A12 A13 1 -0.01335 0.04310 0.02619 0.06663 0.02897 A14 A15 A16 A17 A18 1 0.01050 -0.01795 -0.08525 -0.04978 -0.00316 D1 D2 D3 D4 D5 1 -0.15805 0.13382 -0.16711 0.12476 -0.17963 D6 D7 D8 D9 D10 1 0.10069 -0.17741 0.10292 -0.13379 -0.06980 D11 D12 D13 D14 D15 1 0.12384 0.18783 -0.18367 0.07034 -0.11036 D16 1 0.14364 RFO step: Lambda0=6.047282231D-09 Lambda=-1.50813494D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024977 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62523 0.00006 0.00000 0.00011 0.00011 2.62535 R3 2.62530 0.00007 0.00000 0.00008 0.00008 2.62538 R4 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R5 2.02999 0.00002 0.00000 0.00004 0.00004 2.03004 R6 3.81758 0.00008 0.00000 0.00026 0.00026 3.81784 R7 4.52034 -0.00001 0.00000 -0.00006 -0.00006 4.52028 R8 4.52064 -0.00003 0.00000 -0.00011 -0.00011 4.52053 R9 2.03332 0.00001 0.00000 -0.00001 -0.00001 2.03331 R10 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R11 3.81766 0.00000 0.00000 0.00043 0.00043 3.81810 R12 4.64361 -0.00001 0.00000 -0.00056 -0.00056 4.64305 R13 4.52039 0.00001 0.00000 0.00032 0.00032 4.52071 R14 4.64266 0.00000 0.00000 0.00077 0.00077 4.64343 R15 4.52087 -0.00002 0.00000 -0.00026 -0.00026 4.52061 R16 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R17 2.62533 -0.00002 0.00000 -0.00002 -0.00002 2.62531 R18 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 R19 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R20 2.62556 -0.00010 0.00000 -0.00032 -0.00032 2.62524 R21 2.03339 -0.00002 0.00000 -0.00007 -0.00007 2.03332 R22 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06287 -0.00002 0.00000 -0.00009 -0.00009 2.06278 A2 2.06285 -0.00002 0.00000 -0.00004 -0.00004 2.06281 A3 2.10303 0.00004 0.00000 0.00017 0.00017 2.10321 A4 2.07701 0.00000 0.00000 0.00005 0.00005 2.07706 A5 2.07485 -0.00002 0.00000 -0.00008 -0.00008 2.07476 A6 1.98653 0.00000 0.00000 0.00001 0.00001 1.98654 A7 2.07698 0.00001 0.00000 0.00008 0.00008 2.07706 A8 2.07473 0.00000 0.00000 0.00004 0.00004 2.07477 A9 1.98648 -0.00001 0.00000 0.00004 0.00004 1.98653 A10 2.07705 -0.00001 0.00000 -0.00001 -0.00001 2.07705 A11 1.98644 0.00001 0.00000 0.00004 0.00004 1.98648 A12 2.07481 -0.00001 0.00000 -0.00003 -0.00003 2.07478 A13 2.06272 0.00003 0.00000 0.00018 0.00018 2.06290 A14 2.10322 -0.00004 0.00000 -0.00014 -0.00014 2.10308 A15 2.06281 0.00001 0.00000 0.00006 0.00006 2.06287 A16 2.07708 -0.00002 0.00000 -0.00004 -0.00004 2.07704 A17 2.07462 0.00001 0.00000 0.00018 0.00018 2.07480 A18 1.98638 0.00001 0.00000 0.00023 0.00023 1.98661 D1 0.31536 0.00002 0.00000 0.00012 0.00012 0.31548 D2 2.87094 -0.00001 0.00000 0.00007 0.00007 2.87101 D3 3.10232 0.00003 0.00000 0.00024 0.00024 3.10256 D4 -0.62529 0.00000 0.00000 0.00018 0.00018 -0.62510 D5 -0.31552 0.00000 0.00000 -0.00011 -0.00011 -0.31563 D6 -2.87073 0.00000 0.00000 -0.00044 -0.00044 -2.87117 D7 -3.10249 -0.00002 0.00000 -0.00022 -0.00022 -3.10271 D8 0.62549 -0.00001 0.00000 -0.00055 -0.00055 0.62495 D9 0.31552 0.00001 0.00000 0.00009 0.00009 0.31562 D10 3.10250 0.00000 0.00000 0.00039 0.00039 3.10289 D11 2.87092 0.00000 0.00000 0.00012 0.00012 2.87104 D12 -0.62529 -0.00001 0.00000 0.00041 0.00041 -0.62488 D13 -3.10286 0.00001 0.00000 0.00036 0.00036 -3.10250 D14 0.62534 -0.00001 0.00000 -0.00038 -0.00038 0.62496 D15 -0.31590 0.00001 0.00000 0.00068 0.00068 -0.31522 D16 -2.87089 -0.00001 0.00000 -0.00006 -0.00006 -2.87095 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-7.238500D-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 = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,10) 2.0202 -DE/DX = 0.0001 ! ! R7 R(3,12) 2.3921 -DE/DX = 0.0 ! ! R8 R(5,10) 2.3922 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,14) 2.0202 -DE/DX = 0.0 ! ! R12 R(6,15) 2.4573 -DE/DX = 0.0 ! ! R13 R(6,16) 2.3921 -DE/DX = 0.0 ! ! R14 R(7,14) 2.4568 -DE/DX = 0.0 ! ! R15 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R20 R(11,14) 1.3894 -DE/DX = -0.0001 ! ! R21 R(14,15) 1.076 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1936 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1925 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4948 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0039 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.88 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8198 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0021 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8731 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8172 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0064 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8144 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8781 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1853 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.5056 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1905 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.008 -DE/DX = 0.0 ! ! A17 A(11,14,16) 118.8672 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8114 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0687 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4927 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7499 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8262 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0782 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4805 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7595 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8381 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.0782 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7602 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.4916 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8265 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) -177.7809 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) 35.8293 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -18.1 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -164.4898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016998 0.029812 -0.016042 2 1 0 0.003054 0.035121 1.059615 3 6 0 1.189901 0.137518 -0.695530 4 1 0 2.105173 -0.070511 -0.169455 5 1 0 1.222174 -0.115452 -1.739046 6 6 0 -1.213697 0.336177 -0.651698 7 1 0 -2.131030 0.279450 -0.092206 8 1 0 -1.324784 0.094831 -1.692564 9 1 0 2.268188 2.193047 -1.500786 10 6 0 1.350765 2.136210 -0.941426 11 6 0 0.154088 2.442694 -1.577106 12 1 0 1.461799 2.377140 0.099534 13 1 0 0.134240 2.437574 -2.652763 14 6 0 -1.053133 2.334906 -0.897846 15 1 0 -1.968305 2.543556 -1.423924 16 1 0 -1.085424 2.587792 0.145709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389212 2.121232 0.000000 4 H 2.130072 2.437350 1.075989 0.000000 5 H 2.127297 3.056375 1.074226 1.801478 0.000000 6 C 1.389247 2.121252 2.412193 3.378291 2.705506 7 H 2.130083 2.437356 3.378273 4.251336 3.756595 8 H 2.127266 3.056340 2.705465 3.756568 2.556046 9 H 3.479385 4.042663 2.456895 2.631104 2.545600 10 C 2.676570 3.199229 2.020176 2.456560 2.392220 11 C 2.878922 3.573726 2.676551 3.479140 2.776895 12 H 2.776716 2.921428 2.392063 2.545050 3.106576 13 H 3.573862 4.423883 3.199287 4.042509 2.921715 14 C 2.676680 3.199406 3.146530 4.036270 3.448028 15 H 3.479747 4.043076 4.036563 5.000026 4.165187 16 H 2.776862 2.921667 3.447990 4.164831 4.023039 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801462 0.000000 9 H 4.036389 4.999907 4.165181 0.000000 10 C 3.146511 4.036289 3.448188 1.076001 0.000000 11 C 2.676683 3.479414 2.777202 2.130156 1.389265 12 H 3.447921 4.164792 4.023132 1.801437 1.074232 13 H 3.199541 4.042945 2.922187 2.437330 2.121185 14 C 2.020220 2.456791 2.392343 3.378584 2.412489 15 H 2.457293 2.631754 2.546083 4.251662 3.378603 16 H 2.392088 2.545258 3.106670 3.756791 2.705699 11 12 13 14 15 11 C 0.000000 12 H 2.127329 0.000000 13 H 1.075852 3.056338 0.000000 14 C 1.389387 2.705814 2.121350 0.000000 15 H 2.130303 3.756891 2.437616 1.076026 0.000000 16 H 2.127331 2.556336 3.056402 1.074245 1.801439 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 1.412417 -0.000111 -0.277670 2 1 0 1.804135 -0.000181 -1.279682 3 6 0 0.976841 -1.206131 0.256839 4 1 0 1.300248 -2.125759 -0.198622 5 1 0 0.822788 -1.278029 1.317527 6 6 0 0.977035 1.206061 0.256742 7 1 0 1.300742 2.125577 -0.198731 8 1 0 0.823215 1.278018 1.317474 9 1 0 -1.300713 -2.125741 0.198506 10 6 0 -0.976947 -1.206148 -0.256799 11 6 0 -1.412451 0.000011 0.277591 12 1 0 -0.822704 -1.278084 -1.317463 13 1 0 -1.804357 -0.000107 1.279523 14 6 0 -0.976860 1.206341 -0.256661 15 1 0 -1.300850 2.125921 0.198569 16 1 0 -0.822713 1.278251 -1.317354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907085 4.0342938 2.4718645 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03224 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47899 -0.33717 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20685 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34112 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41869 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88001 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98262 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12129 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29574 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48847 1.61265 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95857 2.00065 2.28246 2.30819 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303866 0.407705 0.438474 -0.044489 -0.049717 0.438411 2 H 0.407705 0.468723 -0.042378 -0.002379 0.002274 -0.042376 3 C 0.438474 -0.042378 5.373309 0.387637 0.397091 -0.112914 4 H -0.044489 -0.002379 0.387637 0.471765 -0.024072 0.003388 5 H -0.049717 0.002274 0.397091 -0.024072 0.474362 0.000554 6 C 0.438411 -0.042376 -0.112914 0.003388 0.000554 5.373195 7 H -0.044488 -0.002380 0.003389 -0.000062 -0.000042 0.387639 8 H -0.049728 0.002274 0.000554 -0.000042 0.001855 0.397084 9 H 0.001085 -0.000016 -0.010553 -0.000293 -0.000563 0.000187 10 C -0.055859 0.000217 0.093251 -0.010572 -0.021009 -0.018454 11 C -0.052690 0.000010 -0.055841 0.001085 -0.006391 -0.055820 12 H -0.006393 0.000398 -0.021019 -0.000564 0.000959 0.000461 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 14 C -0.055845 0.000217 -0.018454 0.000187 0.000460 0.093384 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010544 16 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.021021 7 8 9 10 11 12 1 C -0.044488 -0.049728 0.001085 -0.055859 -0.052690 -0.006393 2 H -0.002380 0.002274 -0.000016 0.000217 0.000010 0.000398 3 C 0.003389 0.000554 -0.010553 0.093251 -0.055841 -0.021019 4 H -0.000062 -0.000042 -0.000293 -0.010572 0.001085 -0.000564 5 H -0.000042 0.001855 -0.000563 -0.021009 -0.006391 0.000959 6 C 0.387639 0.397084 0.000187 -0.018454 -0.055820 0.000461 7 H 0.471780 -0.024075 0.000000 0.000187 0.001084 -0.000011 8 H -0.024075 0.474395 -0.000011 0.000460 -0.006387 -0.000005 9 H 0.000000 -0.000011 0.471759 0.387637 -0.044480 -0.024082 10 C 0.000187 0.000460 0.387637 5.373323 0.438470 0.397083 11 C 0.001084 -0.006387 -0.044480 0.438470 5.303734 -0.049716 12 H -0.000011 -0.000005 -0.024082 0.397083 -0.049716 0.474395 13 H -0.000016 0.000397 -0.002379 -0.042396 0.407686 0.002275 14 C -0.010568 -0.021004 0.003385 -0.112816 0.438429 0.000554 15 H -0.000292 -0.000562 -0.000062 0.003384 -0.044462 -0.000042 16 H -0.000564 0.000959 -0.000042 0.000556 -0.049731 0.001854 13 14 15 16 1 C 0.000010 -0.055845 0.001084 -0.006388 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000217 -0.018454 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000460 -0.000011 -0.000005 6 C 0.000217 0.093384 -0.010544 -0.021021 7 H -0.000016 -0.010568 -0.000292 -0.000564 8 H 0.000397 -0.021004 -0.000562 0.000959 9 H -0.002379 0.003385 -0.000062 -0.000042 10 C -0.042396 -0.112816 0.003384 0.000556 11 C 0.407686 0.438429 -0.044462 -0.049731 12 H 0.002275 0.000554 -0.000042 0.001854 13 H 0.468755 -0.042373 -0.002378 0.002274 14 C -0.042373 5.373174 0.387631 0.397070 15 H -0.002378 0.387631 0.471768 -0.024086 16 H 0.002274 0.397070 -0.024086 0.474439 Mulliken atomic charges: 1 1 C -0.225038 2 H 0.207327 3 C -0.433411 4 H 0.218438 5 H 0.223855 6 C -0.433392 7 H 0.218419 8 H 0.223835 9 H 0.218428 10 C -0.433461 11 C -0.224980 12 H 0.223852 13 H 0.207325 14 C -0.433432 15 H 0.218401 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 2 H 0.000000 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008862 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008818 11 C -0.017655 12 H 0.000000 13 H 0.000000 14 C 0.008805 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6418 ZZ= -36.8764 XY= 0.0004 XZ= -2.0248 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3229 ZZ= 2.0883 XY= 0.0004 XZ= -2.0248 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= -0.0025 ZZZ= 0.0006 XYY= -0.0028 XXY= 0.0027 XXZ= 0.0021 XZZ= 0.0026 YZZ= -0.0011 YYZ= -0.0013 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5959 YYYY= -308.2236 ZZZZ= -86.4957 XXXY= 0.0030 XXXZ= -13.2333 YYYX= -0.0009 YYYZ= 0.0003 ZZZX= -2.6524 ZZZY= 0.0000 XXYY= -111.4779 XXZZ= -73.4539 YYZZ= -68.8238 XXYZ= 0.0001 YYXZ= -4.0244 ZZXY= 0.0011 N-N= 2.317655454241D+02 E-N=-1.001872023297D+03 KE= 2.312269484642D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.07585725 B2=1.38921225 B3=1.07598947 B4=1.07422557 B5=1.38924706 B6=1.0759876 B7=1.07423973 B8=2.45689549 B9=2.02017639 B10=1.38926507 B11=1.07423156 B12=1.07585158 B13=1.38938653 B14=1.07602612 B15=1.0742451 A1=118.19355894 A2=119.00392746 A3=118.88002016 A4=120.49480024 A5=119.00212704 A6=118.87313654 A7=127.33395166 A8=101.85407017 A9=101.85101741 A10=96.44081403 A11=118.18526159 A12=120.50557268 A13=119.00803831 A14=118.86719847 D1=18.06873822 D2=164.49267364 D3=-35.82620972 D4=-177.75947029 D5=35.83813199 D6=67.32084208 D7=68.46681829 D8=-54.98309339 D9=66.36858732 D10=-91.23017039 D11=68.45177132 D12=-177.78088906 D13=35.82930812 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||# opt=(ts,modre dundant,noeigen) freq hf/3-21g geom=connectivity||Chair Redundant Stag e 2||0,1|C,-0.0169978255,0.0298117526,-0.0160420791|H,0.0030544944,0.0 351214783,1.0596151793|C,1.1899013847,0.137517958,-0.6955303681|H,2.10 51728764,-0.070510608,-0.1694547468|H,1.2221738388,-0.1154522677,-1.73 90461269|C,-1.2136971672,0.3361770008,-0.6516979608|H,-2.131030159,0.2 794499455,-0.09220574|H,-1.3247838853,0.0948314583,-1.6925644589|H,2.2 681875692,2.1930467252,-1.5007855112|C,1.3507650523,2.1362102551,-0.94 14259294|C,0.1540882924,2.4426943123,-1.5771064276|H,1.461798799,2.377 1403848,0.0995340231|H,0.1342404499,2.4375738555,-2.6527627243|C,-1.05 31326539,2.3349064767,-0.8978463142|H,-1.9683048039,2.5435560614,-1.42 39237684|H,-1.0854243121,2.5877923363,0.1457094006||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6193224|RMSD=3.707e-009|RMSF=2.336e-005|Therm al=0.|Dipole=0.00019,0.0000287,-0.0000492|PG=C01 [X(C6H10)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 16:39:47 2011. 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; ----------------------- Chair Redundant Stage 2 ----------------------- Redundant internal coordinates taken from checkpoint file: H:\Comp Labs\Project 3\chairredundantst2.chk Charge = 0 Multiplicity = 1 C,0,-0.0169978255,0.0298117526,-0.0160420791 H,0,0.0030544944,0.0351214783,1.0596151793 C,0,1.1899013847,0.137517958,-0.6955303681 H,0,2.1051728764,-0.070510608,-0.1694547468 H,0,1.2221738388,-0.1154522677,-1.7390461269 C,0,-1.2136971672,0.3361770008,-0.6516979608 H,0,-2.131030159,0.2794499455,-0.09220574 H,0,-1.3247838853,0.0948314583,-1.6925644589 H,0,2.2681875692,2.1930467252,-1.5007855112 C,0,1.3507650523,2.1362102551,-0.9414259294 C,0,0.1540882924,2.4426943123,-1.5771064276 H,0,1.461798799,2.3771403848,0.0995340231 H,0,0.1342404499,2.4375738555,-2.6527627243 C,0,-1.0531326539,2.3349064767,-0.8978463142 H,0,-1.9683048039,2.5435560614,-1.4239237684 H,0,-1.0854243121,2.5877923363,0.1457094006 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(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,10) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(5,10) 2.3922 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.0202 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.4573 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.3921 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.4568 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0759 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1936 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1925 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4948 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0039 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.88 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8198 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0021 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8731 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8172 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0064 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8144 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8781 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 118.1853 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 120.5056 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1905 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 119.008 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 118.8672 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8114 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0687 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4927 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7499 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8262 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.0782 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.4805 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7595 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.8381 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 18.0782 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 177.7602 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 164.4916 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -35.8265 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) -177.7809 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) 35.8293 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -18.1 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -164.4898 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 -0.016998 0.029812 -0.016042 2 1 0 0.003054 0.035121 1.059615 3 6 0 1.189901 0.137518 -0.695530 4 1 0 2.105173 -0.070511 -0.169455 5 1 0 1.222174 -0.115452 -1.739046 6 6 0 -1.213697 0.336177 -0.651698 7 1 0 -2.131030 0.279450 -0.092206 8 1 0 -1.324784 0.094831 -1.692564 9 1 0 2.268188 2.193047 -1.500786 10 6 0 1.350765 2.136210 -0.941426 11 6 0 0.154088 2.442694 -1.577106 12 1 0 1.461799 2.377140 0.099534 13 1 0 0.134240 2.437574 -2.652763 14 6 0 -1.053133 2.334906 -0.897846 15 1 0 -1.968305 2.543556 -1.423924 16 1 0 -1.085424 2.587792 0.145709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389212 2.121232 0.000000 4 H 2.130072 2.437350 1.075989 0.000000 5 H 2.127297 3.056375 1.074226 1.801478 0.000000 6 C 1.389247 2.121252 2.412193 3.378291 2.705506 7 H 2.130083 2.437356 3.378273 4.251336 3.756595 8 H 2.127266 3.056340 2.705465 3.756568 2.556046 9 H 3.479385 4.042663 2.456895 2.631104 2.545600 10 C 2.676570 3.199229 2.020176 2.456560 2.392220 11 C 2.878922 3.573726 2.676551 3.479140 2.776895 12 H 2.776716 2.921428 2.392063 2.545050 3.106576 13 H 3.573862 4.423883 3.199287 4.042509 2.921715 14 C 2.676680 3.199406 3.146530 4.036270 3.448028 15 H 3.479747 4.043076 4.036563 5.000026 4.165187 16 H 2.776862 2.921667 3.447990 4.164831 4.023039 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801462 0.000000 9 H 4.036389 4.999907 4.165181 0.000000 10 C 3.146511 4.036289 3.448188 1.076001 0.000000 11 C 2.676683 3.479414 2.777202 2.130156 1.389265 12 H 3.447921 4.164792 4.023132 1.801437 1.074232 13 H 3.199541 4.042945 2.922187 2.437330 2.121185 14 C 2.020220 2.456791 2.392343 3.378584 2.412489 15 H 2.457293 2.631754 2.546083 4.251662 3.378603 16 H 2.392088 2.545258 3.106670 3.756791 2.705699 11 12 13 14 15 11 C 0.000000 12 H 2.127329 0.000000 13 H 1.075852 3.056338 0.000000 14 C 1.389387 2.705814 2.121350 0.000000 15 H 2.130303 3.756891 2.437616 1.076026 0.000000 16 H 2.127331 2.556336 3.056402 1.074245 1.801439 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 1.412417 -0.000111 -0.277670 2 1 0 1.804135 -0.000181 -1.279682 3 6 0 0.976841 -1.206131 0.256839 4 1 0 1.300248 -2.125759 -0.198622 5 1 0 0.822788 -1.278029 1.317527 6 6 0 0.977035 1.206061 0.256742 7 1 0 1.300742 2.125577 -0.198731 8 1 0 0.823215 1.278018 1.317474 9 1 0 -1.300713 -2.125741 0.198506 10 6 0 -0.976947 -1.206148 -0.256799 11 6 0 -1.412451 0.000011 0.277591 12 1 0 -0.822704 -1.278084 -1.317463 13 1 0 -1.804357 -0.000107 1.279523 14 6 0 -0.976860 1.206341 -0.256661 15 1 0 -1.300850 2.125921 0.198569 16 1 0 -0.822713 1.278251 -1.317354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907085 4.0342938 2.4718645 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 231.7655454241 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: H:\Comp Labs\Project 3\chairredundantst2.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) = -231.619322416 A.U. after 1 cycles Convg = 0.8764D-09 -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. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 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= 3.98D-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 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03224 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47899 -0.33717 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20685 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34112 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41869 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88001 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98262 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12129 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29574 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48847 1.61265 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95857 2.00065 2.28246 2.30819 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303866 0.407705 0.438474 -0.044489 -0.049717 0.438411 2 H 0.407705 0.468723 -0.042378 -0.002379 0.002274 -0.042376 3 C 0.438474 -0.042378 5.373309 0.387637 0.397091 -0.112914 4 H -0.044489 -0.002379 0.387637 0.471765 -0.024072 0.003388 5 H -0.049717 0.002274 0.397091 -0.024072 0.474362 0.000554 6 C 0.438411 -0.042376 -0.112914 0.003388 0.000554 5.373195 7 H -0.044488 -0.002380 0.003389 -0.000062 -0.000042 0.387639 8 H -0.049728 0.002274 0.000554 -0.000042 0.001855 0.397084 9 H 0.001085 -0.000016 -0.010553 -0.000293 -0.000563 0.000187 10 C -0.055859 0.000217 0.093251 -0.010572 -0.021009 -0.018454 11 C -0.052690 0.000010 -0.055841 0.001085 -0.006391 -0.055820 12 H -0.006393 0.000398 -0.021019 -0.000564 0.000959 0.000461 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 14 C -0.055845 0.000217 -0.018454 0.000187 0.000460 0.093384 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010544 16 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.021021 7 8 9 10 11 12 1 C -0.044488 -0.049728 0.001085 -0.055859 -0.052690 -0.006393 2 H -0.002380 0.002274 -0.000016 0.000217 0.000010 0.000398 3 C 0.003389 0.000554 -0.010553 0.093251 -0.055841 -0.021019 4 H -0.000062 -0.000042 -0.000293 -0.010572 0.001085 -0.000564 5 H -0.000042 0.001855 -0.000563 -0.021009 -0.006391 0.000959 6 C 0.387639 0.397084 0.000187 -0.018454 -0.055820 0.000461 7 H 0.471780 -0.024075 0.000000 0.000187 0.001084 -0.000011 8 H -0.024075 0.474395 -0.000011 0.000460 -0.006387 -0.000005 9 H 0.000000 -0.000011 0.471759 0.387637 -0.044480 -0.024082 10 C 0.000187 0.000460 0.387637 5.373323 0.438470 0.397083 11 C 0.001084 -0.006387 -0.044480 0.438470 5.303734 -0.049716 12 H -0.000011 -0.000005 -0.024082 0.397083 -0.049716 0.474395 13 H -0.000016 0.000397 -0.002379 -0.042396 0.407686 0.002275 14 C -0.010568 -0.021004 0.003385 -0.112816 0.438429 0.000554 15 H -0.000292 -0.000562 -0.000062 0.003384 -0.044462 -0.000042 16 H -0.000564 0.000959 -0.000042 0.000556 -0.049731 0.001854 13 14 15 16 1 C 0.000010 -0.055845 0.001084 -0.006388 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000217 -0.018454 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000460 -0.000011 -0.000005 6 C 0.000217 0.093384 -0.010544 -0.021021 7 H -0.000016 -0.010568 -0.000292 -0.000564 8 H 0.000397 -0.021004 -0.000562 0.000959 9 H -0.002379 0.003385 -0.000062 -0.000042 10 C -0.042396 -0.112816 0.003384 0.000556 11 C 0.407686 0.438429 -0.044462 -0.049731 12 H 0.002275 0.000554 -0.000042 0.001854 13 H 0.468755 -0.042373 -0.002378 0.002274 14 C -0.042373 5.373174 0.387631 0.397070 15 H -0.002378 0.387631 0.471768 -0.024086 16 H 0.002274 0.397070 -0.024086 0.474439 Mulliken atomic charges: 1 1 C -0.225038 2 H 0.207327 3 C -0.433411 4 H 0.218438 5 H 0.223855 6 C -0.433392 7 H 0.218419 8 H 0.223835 9 H 0.218428 10 C -0.433461 11 C -0.224980 12 H 0.223852 13 H 0.207325 14 C -0.433432 15 H 0.218401 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 2 H 0.000000 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008862 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008818 11 C -0.017655 12 H 0.000000 13 H 0.000000 14 C 0.008805 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212654 2 H 0.027466 3 C 0.084321 4 H 0.018034 5 H -0.009706 6 C 0.084344 7 H 0.018004 8 H -0.009733 9 H 0.018057 10 C 0.084154 11 C -0.212482 12 H -0.009720 13 H 0.027445 14 C 0.084202 15 H 0.018022 16 H -0.009752 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185188 2 H 0.000000 3 C 0.092649 4 H 0.000000 5 H 0.000000 6 C 0.092614 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092491 11 C -0.185038 12 H 0.000000 13 H 0.000000 14 C 0.092472 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6418 ZZ= -36.8764 XY= 0.0004 XZ= -2.0248 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3229 ZZ= 2.0883 XY= 0.0004 XZ= -2.0248 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= -0.0025 ZZZ= 0.0006 XYY= -0.0028 XXY= 0.0027 XXZ= 0.0021 XZZ= 0.0026 YZZ= -0.0011 YYZ= -0.0013 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5959 YYYY= -308.2236 ZZZZ= -86.4957 XXXY= 0.0030 XXXZ= -13.2333 YYYX= -0.0009 YYYZ= 0.0003 ZZZX= -2.6524 ZZZY= 0.0000 XXYY= -111.4779 XXZZ= -73.4539 YYZZ= -68.8238 XXYZ= 0.0001 YYXZ= -4.0244 ZZXY= 0.0011 N-N= 2.317655454241D+02 E-N=-1.001872023369D+03 KE= 2.312269484926D+02 Exact polarizability: 64.160 0.000 70.935 -5.806 0.000 49.763 Approx polarizability: 63.871 0.000 69.183 -7.400 0.000 45.877 Full mass-weighted force constant matrix: Low frequencies --- -817.8943 -3.3790 -2.3197 0.0001 0.0005 0.0005 Low frequencies --- 0.9432 209.5379 396.1418 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0534418 2.5579130 0.4527212 Diagonal vibrational hyperpolarizability: -0.0154718 0.0116275 0.0024887 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 -- -817.8943 209.5378 396.1418 Red. masses -- 9.8860 2.2188 6.7672 Frc consts -- 3.8964 0.0574 0.6257 IR Inten -- 5.8700 1.5765 0.0000 Raman Activ -- 0.0000 0.0000 16.8880 Depolar (P) -- 0.2525 0.7405 0.3850 Depolar (U) -- 0.4032 0.8509 0.5559 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 0.03 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 0.24 -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 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 10 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 11 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 12 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2654 422.0123 497.0562 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3607 0.0000 Raman Activ -- 17.2089 0.0000 3.8799 Depolar (P) -- 0.7500 0.2284 0.5419 Depolar (U) -- 0.8571 0.3719 0.7029 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 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 9 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 12 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1026 574.8509 876.2375 Red. masses -- 1.5774 2.6372 1.6019 Frc consts -- 0.2592 0.5134 0.7246 IR Inten -- 1.2937 0.0000 170.9645 Raman Activ -- 0.0000 36.2351 0.0600 Depolar (P) -- 0.6896 0.7495 0.7210 Depolar (U) -- 0.8163 0.8568 0.8379 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 -0.14 0.00 -0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 0.29 0.00 0.16 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 0.33 0.03 0.10 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.13 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 0.00 0.03 0.24 -0.06 0.01 0.02 0.33 -0.03 0.10 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 9 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.39 -0.03 0.13 10 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 11 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.16 0.00 -0.02 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.04 -0.03 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.36 0.00 0.19 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.39 0.03 0.13 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.04 -0.03 10 11 12 A A A Frequencies -- 876.6991 905.3936 909.6771 Red. masses -- 1.3925 1.1816 1.1448 Frc consts -- 0.6306 0.5707 0.5582 IR Inten -- 1.0574 30.2025 0.0019 Raman Activ -- 9.6881 0.0001 0.7396 Depolar (P) -- 0.7220 0.7439 0.7500 Depolar (U) -- 0.8386 0.8532 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 -0.44 0.00 -0.17 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 -0.33 0.02 -0.16 -0.42 -0.02 -0.16 -0.21 0.11 -0.26 5 1 0.15 -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 -0.33 -0.02 -0.16 0.42 -0.02 0.16 0.21 0.11 0.26 8 1 0.15 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 1 0.28 0.02 0.15 0.42 -0.02 0.17 -0.20 -0.11 -0.25 10 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 11 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 12 1 -0.13 -0.05 -0.03 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 0.39 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 0.28 -0.02 0.15 -0.42 -0.02 -0.17 0.20 -0.11 0.25 16 1 -0.13 0.05 -0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1815 1087.1568 1097.1181 Red. masses -- 1.2973 1.9472 1.2732 Frc consts -- 0.7940 1.3560 0.9030 IR Inten -- 3.4771 0.0009 38.3583 Raman Activ -- 0.0000 36.4869 0.0012 Depolar (P) -- 0.4472 0.1282 0.1405 Depolar (U) -- 0.6180 0.2272 0.2465 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 0.18 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 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.21 5 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 0.24 -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 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 0.25 0.08 0.05 9 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 10 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 11 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 12 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.24 0.08 0.05 13 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 14 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4665 1135.3431 1137.3930 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7605 1.2932 0.7821 IR Inten -- 0.0001 4.2988 2.7787 Raman Activ -- 3.5602 0.0002 0.0000 Depolar (P) -- 0.7500 0.6287 0.5049 Depolar (U) -- 0.8571 0.7720 0.6710 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 -0.26 0.16 0.10 -0.31 0.26 0.10 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 9 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 10 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 12 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.27 0.09 0.24 0.12 -0.05 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0051 1222.0206 1247.4709 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0052 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9980 12.6535 7.7120 Depolar (P) -- 0.6654 0.0866 0.7500 Depolar (U) -- 0.7991 0.1594 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 -0.20 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 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 9 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 10 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 11 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 13 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.2483 1367.8572 1391.5262 Red. masses -- 1.3422 1.4594 1.8716 Frc consts -- 1.2699 1.6088 2.1352 IR Inten -- 6.2022 2.9411 0.0000 Raman Activ -- 0.0000 0.0001 23.8956 Depolar (P) -- 0.5199 0.5862 0.2109 Depolar (U) -- 0.6841 0.7391 0.3484 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 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 10 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 12 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8838 1414.4109 1575.2310 Red. masses -- 1.3656 1.9615 1.4007 Frc consts -- 1.6039 2.3120 2.0478 IR Inten -- 0.0004 1.1716 4.9042 Raman Activ -- 26.0959 0.0082 0.0000 Depolar (P) -- 0.7500 0.7362 0.6572 Depolar (U) -- 0.8571 0.8481 0.7932 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 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 9 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 15 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 0.20 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9754 1677.7164 1679.4549 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1998 11.5240 Raman Activ -- 18.2990 0.0006 0.0012 Depolar (P) -- 0.7500 0.7468 0.7500 Depolar (U) -- 0.8571 0.8551 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 -0.32 -0.04 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 9 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 11 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 12 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7079 1731.9673 3299.1469 Red. masses -- 1.2185 2.5165 1.0604 Frc consts -- 2.0280 4.4475 6.8005 IR Inten -- 0.0007 0.0000 18.7730 Raman Activ -- 18.7628 3.3124 0.5481 Depolar (P) -- 0.7470 0.7500 0.7048 Depolar (U) -- 0.8552 0.8571 0.8269 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 -0.12 0.03 0.00 0.03 -0.01 4 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.28 -0.15 5 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.22 6 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 7 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 8 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 9 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.29 -0.15 10 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 11 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 12 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.22 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 15 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 0.12 -0.36 -0.19 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.29 34 35 36 A A A Frequencies -- 3299.6600 3303.9535 3306.0321 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.2032 0.0252 42.1818 Raman Activ -- 48.2662 148.8108 0.0737 Depolar (P) -- 0.7499 0.2698 0.4030 Depolar (U) -- 0.8571 0.4249 0.5745 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 0.01 0.00 -0.03 -0.15 0.00 0.36 0.00 0.00 0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.12 0.35 0.18 0.10 -0.29 -0.15 0.11 -0.32 -0.17 5 1 0.06 0.01 -0.34 -0.04 -0.01 0.22 -0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.10 0.28 -0.15 0.11 0.31 -0.16 -0.11 -0.31 0.16 8 1 -0.05 0.01 0.29 -0.04 0.01 0.24 0.05 -0.02 -0.33 9 1 -0.12 -0.35 0.19 -0.10 -0.29 0.15 -0.11 -0.31 0.16 10 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 12 1 0.06 -0.01 -0.35 0.04 -0.01 -0.22 0.06 -0.02 -0.34 13 1 0.01 0.00 -0.03 0.14 0.00 -0.35 0.00 0.00 -0.01 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.10 -0.29 -0.15 -0.10 0.30 0.15 0.10 -0.30 -0.16 16 1 -0.05 -0.01 0.30 0.04 0.01 -0.23 -0.05 -0.01 0.32 37 38 39 A A A Frequencies -- 3316.8596 3319.4496 3372.4640 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4691 IR Inten -- 26.5882 0.0006 6.2085 Raman Activ -- 0.0054 320.3639 0.0317 Depolar (P) -- 0.0868 0.1411 0.6778 Depolar (U) -- 0.1597 0.2472 0.8080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 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 0.08 0.04 -0.04 0.12 0.06 -0.10 0.28 0.14 5 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.35 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 12 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3378.0918 3378.4663 3382.9837 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4887 7.4993 IR Inten -- 0.0119 0.0090 43.2965 Raman Activ -- 124.4860 93.2770 0.0457 Depolar (P) -- 0.6449 0.7492 0.6773 Depolar (U) -- 0.7841 0.8566 0.8076 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 -0.15 -0.01 0.00 0.01 -0.07 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 0.10 -0.30 -0.15 0.09 -0.26 -0.12 -0.09 0.28 0.13 5 1 0.06 0.03 -0.37 0.05 0.02 -0.35 -0.06 -0.03 0.37 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.05 0.01 0.02 -0.04 7 1 0.09 0.26 -0.12 -0.10 -0.30 0.15 -0.09 -0.27 0.13 8 1 0.05 -0.03 -0.31 -0.06 0.03 0.41 -0.06 0.03 0.36 9 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.06 0.03 0.33 0.06 -0.03 -0.39 -0.06 0.03 0.36 13 1 -0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.10 0.30 0.15 -0.09 0.26 0.12 -0.09 0.26 0.12 16 1 -0.06 -0.03 0.37 -0.05 -0.02 0.35 -0.05 -0.03 0.35 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 -- 393.12912 447.34997 730.11331 X 0.99990 0.00004 -0.01382 Y -0.00004 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59071 4.03429 2.47186 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.4 (Joules/Mol) 95.77304 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.96 603.23 607.18 715.15 (Kelvin) 759.82 827.08 1260.71 1261.37 1302.66 1308.82 1466.37 1564.17 1578.51 1593.40 1633.50 1636.45 1676.18 1758.21 1794.83 1823.29 1968.04 2002.09 2031.38 2035.02 2266.40 2310.64 2413.86 2416.36 2418.16 2491.91 4746.73 4747.47 4753.65 4756.64 4772.22 4775.94 4852.22 4860.31 4860.85 4867.35 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812085D-57 -57.090399 -131.455501 Total V=0 0.129314D+14 13.111647 30.190682 Vib (Bot) 0.216606D-69 -69.664329 -160.408045 Vib (Bot) 1 0.948054D+00 -0.023167 -0.053344 Vib (Bot) 2 0.451198D+00 -0.345633 -0.795850 Vib (Bot) 3 0.419037D+00 -0.377747 -0.869795 Vib (Bot) 4 0.415436D+00 -0.381496 -0.878427 Vib (Bot) 5 0.331516D+00 -0.479496 -1.104080 Vib (Bot) 6 0.303372D+00 -0.518025 -1.192796 Vib (Bot) 7 0.266447D+00 -0.574389 -1.322580 Vib (V=0) 0.344918D+01 0.537716 1.238138 Vib (V=0) 1 0.157182D+01 0.196404 0.452236 Vib (V=0) 2 0.117348D+01 0.069477 0.159976 Vib (V=0) 3 0.115237D+01 0.061594 0.141825 Vib (V=0) 4 0.115007D+01 0.060723 0.139820 Vib (V=0) 5 0.109992D+01 0.041361 0.095237 Vib (V=0) 6 0.108484D+01 0.035365 0.081430 Vib (V=0) 7 0.106656D+01 0.027987 0.064442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128272D+06 5.108133 11.761911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000158 -0.000002934 0.000026037 2 1 0.000002333 0.000004969 -0.000006597 3 6 0.000066147 -0.000021617 0.000032671 4 1 0.000004826 -0.000026758 -0.000006457 5 1 -0.000004399 0.000006959 -0.000012099 6 6 -0.000065771 0.000009774 -0.000000466 7 1 -0.000010777 -0.000012579 -0.000003654 8 1 0.000001576 0.000016558 -0.000007894 9 1 -0.000006634 0.000004139 -0.000002878 10 6 -0.000011649 0.000029926 -0.000013391 11 6 -0.000061715 -0.000001336 0.000008764 12 1 -0.000007537 -0.000000559 0.000008866 13 1 -0.000009092 0.000001942 -0.000000417 14 6 0.000077574 0.000018226 -0.000024347 15 1 0.000023660 -0.000024037 -0.000001024 16 1 0.000001615 -0.000002673 0.000002886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077574 RMS 0.000023364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098337 RMS 0.000025424 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 --- -0.06346 0.01263 0.02139 0.02239 0.02618 Eigenvalues --- 0.02814 0.03198 0.03228 0.03583 0.03801 Eigenvalues --- 0.05302 0.05456 0.06566 0.08118 0.11863 Eigenvalues --- 0.12306 0.12566 0.13691 0.13817 0.14713 Eigenvalues --- 0.16429 0.16754 0.17066 0.18032 0.22264 Eigenvalues --- 0.23947 0.29536 0.34243 0.36210 0.37689 Eigenvalues --- 0.39160 0.39262 0.39368 0.39458 0.39692 Eigenvalues --- 0.41827 0.42473 0.47523 0.49914 0.54134 Eigenvalues --- 0.55584 1.181941000.000001000.000001000.00000 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 0.00038 -0.15274 0.14793 -0.00390 -0.01582 R6 R7 R8 R9 R10 1 0.53584 0.10683 0.10688 0.02041 0.01255 R11 R12 R13 R14 R15 1 -0.38719 -0.20555 -0.07492 -0.20537 -0.07497 R16 R17 R18 R19 R20 1 -0.00390 -0.15277 -0.01582 0.00038 0.14801 R21 R22 A1 A2 A3 1 0.02044 0.01254 0.01712 -0.02388 0.01552 A4 A5 A6 A7 A8 1 0.05455 0.06603 0.01703 -0.07496 -0.06352 A9 A10 A11 A12 A13 1 -0.01922 0.05456 0.01705 0.06604 0.01712 A14 A15 A16 A17 A18 1 0.01553 -0.02389 -0.07501 -0.06353 -0.01923 D1 D2 D3 D4 D5 1 -0.13690 0.12092 -0.11423 0.14359 -0.15636 D6 D7 D8 D9 D10 1 0.13872 -0.18717 0.10792 -0.13686 -0.11420 D11 D12 D13 D14 D15 1 0.12094 0.14360 -0.18717 0.10794 -0.15637 D16 1 0.13874 Angle between quadratic step and forces= 64.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021990 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62523 0.00006 0.00000 0.00011 0.00011 2.62534 R3 2.62530 0.00007 0.00000 0.00004 0.00004 2.62534 R4 2.03333 0.00001 0.00000 0.00001 0.00001 2.03333 R5 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R6 3.81758 0.00008 0.00000 0.00048 0.00048 3.81806 R7 4.52034 -0.00001 0.00000 0.00036 0.00036 4.52070 R8 4.52064 -0.00003 0.00000 0.00006 0.00006 4.52070 R9 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R10 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R11 3.81766 0.00000 0.00000 0.00040 0.00040 3.81806 R12 4.64361 -0.00001 0.00000 -0.00030 -0.00030 4.64331 R13 4.52039 0.00001 0.00000 0.00031 0.00031 4.52070 R14 4.64266 0.00000 0.00000 0.00065 0.00065 4.64331 R15 4.52087 -0.00002 0.00000 -0.00017 -0.00017 4.52070 R16 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R17 2.62533 -0.00002 0.00000 0.00001 0.00001 2.62534 R18 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R19 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R20 2.62556 -0.00010 0.00000 -0.00022 -0.00022 2.62534 R21 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R22 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06287 -0.00002 0.00000 -0.00004 -0.00004 2.06283 A2 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A3 2.10303 0.00004 0.00000 0.00011 0.00011 2.10314 A4 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A5 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A6 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A7 2.07698 0.00001 0.00000 0.00010 0.00010 2.07707 A8 2.07473 0.00000 0.00000 0.00002 0.00002 2.07474 A9 1.98648 -0.00001 0.00000 0.00003 0.00003 1.98651 A10 2.07705 -0.00001 0.00000 0.00002 0.00002 2.07707 A11 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A12 2.07481 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A13 2.06272 0.00003 0.00000 0.00011 0.00011 2.06283 A14 2.10322 -0.00004 0.00000 -0.00008 -0.00008 2.10314 A15 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A16 2.07708 -0.00002 0.00000 -0.00001 -0.00001 2.07707 A17 2.07462 0.00001 0.00000 0.00012 0.00012 2.07474 A18 1.98638 0.00001 0.00000 0.00013 0.00013 1.98651 D1 0.31536 0.00002 0.00000 0.00021 0.00021 0.31556 D2 2.87094 -0.00001 0.00000 0.00010 0.00010 2.87103 D3 3.10232 0.00003 0.00000 0.00036 0.00036 3.10268 D4 -0.62529 0.00000 0.00000 0.00025 0.00025 -0.62503 D5 -0.31552 0.00000 0.00000 -0.00004 -0.00004 -0.31556 D6 -2.87073 0.00000 0.00000 -0.00031 -0.00031 -2.87103 D7 -3.10249 -0.00002 0.00000 -0.00020 -0.00020 -3.10268 D8 0.62549 -0.00001 0.00000 -0.00046 -0.00046 0.62503 D9 0.31552 0.00001 0.00000 0.00004 0.00004 0.31556 D10 3.10250 0.00000 0.00000 0.00018 0.00018 3.10268 D11 2.87092 0.00000 0.00000 0.00011 0.00011 2.87103 D12 -0.62529 -0.00001 0.00000 0.00026 0.00026 -0.62503 D13 -3.10286 0.00001 0.00000 0.00018 0.00018 -3.10268 D14 0.62534 -0.00001 0.00000 -0.00031 -0.00031 0.62503 D15 -0.31590 0.00001 0.00000 0.00034 0.00034 -0.31556 D16 -2.87089 -0.00001 0.00000 -0.00015 -0.00015 -2.87103 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000761 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-6.112185D-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 = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,10) 2.0202 -DE/DX = 0.0001 ! ! R7 R(3,12) 2.3921 -DE/DX = 0.0 ! ! R8 R(5,10) 2.3922 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,14) 2.0202 -DE/DX = 0.0 ! ! R12 R(6,15) 2.4573 -DE/DX = 0.0 ! ! R13 R(6,16) 2.3921 -DE/DX = 0.0 ! ! R14 R(7,14) 2.4568 -DE/DX = 0.0 ! ! R15 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R20 R(11,14) 1.3894 -DE/DX = -0.0001 ! ! R21 R(14,15) 1.076 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1936 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1925 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4948 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0039 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.88 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8198 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0021 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8731 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8172 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0064 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8144 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8781 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1853 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.5056 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1905 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.008 -DE/DX = 0.0 ! ! A17 A(11,14,16) 118.8672 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8114 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0687 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4927 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7499 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8262 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0782 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4805 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7595 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8381 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.0782 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7602 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.4916 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8265 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) -177.7809 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) 35.8293 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -18.1 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -164.4898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair Redundant Stage 2||0,1|C,-0.0169978255,0.0298117526,-0.0160420791|H,0.0030544944,0.035 1214783,1.0596151793|C,1.1899013847,0.137517958,-0.6955303681|H,2.1051 728764,-0.070510608,-0.1694547468|H,1.2221738388,-0.1154522677,-1.7390 461269|C,-1.2136971672,0.3361770008,-0.6516979608|H,-2.131030159,0.279 4499455,-0.09220574|H,-1.3247838853,0.0948314583,-1.6925644589|H,2.268 1875692,2.1930467252,-1.5007855112|C,1.3507650523,2.1362102551,-0.9414 259294|C,0.1540882924,2.4426943123,-1.5771064276|H,1.461798799,2.37714 03848,0.0995340231|H,0.1342404499,2.4375738555,-2.6527627243|C,-1.0531 326539,2.3349064767,-0.8978463142|H,-1.9683048039,2.5435560614,-1.4239 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 16:40:14 2011.