Entering Link 1 = C:\G03W\l1.exe PID= 2796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 13-Feb-2012 ****************************************** %chk=gauche1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- gauche1 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 0. D3 -180. D4 150. D5 30. D6 -90. D7 -180. D8 -60. D9 60. D10 150. D11 -30. D12 180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,16) 1.146 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,16) 69.5198 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,16) 113.4029 estimate D2E/DX2 ! ! A6 A(4,1,16) 87.2883 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A20 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A21 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A27 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A28 A(1,16,14) 161.5883 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(16,1,4,5) -115.5824 estimate D2E/DX2 ! ! D6 D(16,1,4,6) 64.4176 estimate D2E/DX2 ! ! D7 D(2,1,16,14) 9.5258 estimate D2E/DX2 ! ! D8 D(3,1,16,14) 124.3561 estimate D2E/DX2 ! ! D9 D(4,1,16,14) -113.9802 estimate D2E/DX2 ! ! D10 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D11 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D12 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D13 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D14 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D15 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D16 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D17 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D18 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D19 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D20 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D21 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D22 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D23 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D24 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D25 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D26 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D27 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D28 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D29 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D30 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D31 D(9,12,14,15) -180.0 estimate D2E/DX2 ! ! D32 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D33 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D34 D(13,12,14,16) 180.0 estimate D2E/DX2 ! ! D35 D(12,14,16,1) 98.2934 estimate D2E/DX2 ! ! D36 D(15,14,16,1) -81.7066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 90 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -1.173638 0.000000 -1.747600 6 6 0 -2.507317 0.000000 0.092400 7 1 0 -3.253025 0.504403 -0.485871 8 1 0 -2.379373 0.504403 1.027338 9 6 0 -2.951876 -1.451926 0.349067 10 1 0 -3.878524 -1.451926 0.884067 11 1 0 -3.079820 -1.956329 -0.585871 12 6 0 -1.878614 -2.177889 1.181344 13 1 0 -2.160999 -2.965090 1.848782 14 6 0 -0.576492 -1.819713 1.068411 15 1 0 0.169216 -2.324115 1.646682 16 1 0 -0.294107 -1.032511 0.400974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 4.234691 4.145553 5.216465 3.444314 4.043534 11 H 3.695370 4.006797 4.458877 2.732978 2.968226 12 C 3.109335 2.878331 3.944430 2.948875 3.717379 13 H 4.108488 3.750757 4.899769 4.018613 4.764515 14 C 2.187510 1.908848 2.853368 2.591620 3.405562 15 H 2.853368 2.400564 3.276423 3.550642 4.327346 16 H 1.146018 1.264980 1.852665 1.732909 2.540870 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.572092 2.272510 2.483995 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 3.870547 4.925447 3.857384 3.490808 4.210284 16 H 2.461624 3.450187 2.665102 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.748437 0.381266 0.126805 2 1 0 -1.369004 0.880965 0.993541 3 1 0 -2.607150 0.768283 -0.380867 4 6 0 -1.141411 -0.741797 -0.327964 5 1 0 -1.520845 -1.241496 -1.194699 6 6 0 0.094492 -1.298813 0.402705 7 1 0 0.128096 -2.362016 0.287077 8 1 0 0.033962 -1.054891 1.442771 9 6 0 1.369148 -0.676676 -0.197127 10 1 0 2.227860 -1.063693 0.310546 11 1 0 1.429678 -0.920598 -1.237193 12 6 0 1.320783 0.853542 -0.030709 13 1 0 2.229061 1.409139 0.075316 14 6 0 0.127848 1.496446 -0.018545 15 1 0 0.094243 2.559649 0.097083 16 1 0 -0.780431 0.940849 -0.124570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0059377 3.8753532 2.3984563 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 234.6592802244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.481633885 A.U. after 14 cycles Convg = 0.6189D-08 -V/T = 1.9981 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 -- -11.17546 -11.16567 -11.16392 -11.16333 -11.16111 Alpha occ. eigenvalues -- -11.11728 -1.14494 -1.04162 -0.99676 -0.85628 Alpha occ. eigenvalues -- -0.81989 -0.72044 -0.68389 -0.62401 -0.61790 Alpha occ. eigenvalues -- -0.58094 -0.55425 -0.53456 -0.51279 -0.47460 Alpha occ. eigenvalues -- -0.46126 -0.33820 -0.27729 Alpha virt. eigenvalues -- 0.14794 0.18566 0.28351 0.30872 0.31382 Alpha virt. eigenvalues -- 0.33032 0.35254 0.35842 0.37279 0.38089 Alpha virt. eigenvalues -- 0.39215 0.43662 0.45477 0.50152 0.54359 Alpha virt. eigenvalues -- 0.60017 0.62027 0.86053 0.92315 0.94034 Alpha virt. eigenvalues -- 0.97752 1.00802 1.02023 1.02398 1.03965 Alpha virt. eigenvalues -- 1.07990 1.10651 1.14046 1.17310 1.19433 Alpha virt. eigenvalues -- 1.22731 1.26050 1.30184 1.33130 1.33962 Alpha virt. eigenvalues -- 1.36421 1.37391 1.39660 1.41976 1.43683 Alpha virt. eigenvalues -- 1.46310 1.48550 1.64125 1.71555 1.73994 Alpha virt. eigenvalues -- 1.83620 2.02120 2.16675 2.23264 2.36859 Alpha virt. eigenvalues -- 2.64221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.043524 0.481804 0.389275 0.575103 -0.040702 -0.111375 2 H 0.481804 0.479085 -0.014876 -0.041823 0.001536 -0.000486 3 H 0.389275 -0.014876 0.412988 -0.044185 -0.001521 0.002519 4 C 0.575103 -0.041823 -0.044185 5.520336 0.409937 0.272868 5 H -0.040702 0.001536 -0.001521 0.409937 0.428450 -0.026164 6 C -0.111375 -0.000486 0.002519 0.272868 -0.026164 5.436162 7 H 0.003314 0.000044 -0.000045 -0.040032 -0.002119 0.391830 8 H 0.000726 0.001480 0.000049 -0.048069 0.001488 0.394555 9 C 0.003212 0.000945 -0.000063 -0.097681 0.000953 0.245228 10 H -0.000051 -0.000005 0.000000 0.004421 -0.000020 -0.039575 11 H 0.000561 -0.000008 0.000007 -0.002522 0.000385 -0.043389 12 C 0.010419 0.004927 0.000009 0.015688 0.000098 -0.086391 13 H -0.000529 -0.000236 0.000001 -0.000600 0.000000 0.002177 14 C -0.274529 -0.072802 0.007273 -0.134678 0.000685 0.009191 15 H 0.011310 0.004441 -0.000288 0.003048 -0.000016 -0.000166 16 H -0.417240 -0.125761 -0.007254 -0.150647 0.000414 0.006045 7 8 9 10 11 12 1 C 0.003314 0.000726 0.003212 -0.000051 0.000561 0.010419 2 H 0.000044 0.001480 0.000945 -0.000005 -0.000008 0.004927 3 H -0.000045 0.000049 -0.000063 0.000000 0.000007 0.000009 4 C -0.040032 -0.048069 -0.097681 0.004421 -0.002522 0.015688 5 H -0.002119 0.001488 0.000953 -0.000020 0.000385 0.000098 6 C 0.391830 0.394555 0.245228 -0.039575 -0.043389 -0.086391 7 H 0.483861 -0.020153 -0.043114 -0.002318 -0.000599 0.004207 8 H -0.020153 0.483596 -0.047133 -0.001357 0.003119 -0.000046 9 C -0.043114 -0.047133 5.463410 0.389633 0.385079 0.269261 10 H -0.002318 -0.001357 0.389633 0.502579 -0.024184 -0.045983 11 H -0.000599 0.003119 0.385079 -0.024184 0.496101 -0.046267 12 C 0.004207 -0.000046 0.269261 -0.045983 -0.046267 5.277751 13 H -0.000041 -0.000061 -0.034077 -0.002452 0.000645 0.405206 14 C -0.000399 0.000242 -0.081332 0.002324 0.000107 0.552520 15 H 0.000003 -0.000006 0.002861 -0.000030 -0.000060 -0.039405 16 H -0.000127 -0.000548 -0.002531 -0.000104 -0.000240 -0.084800 13 14 15 16 1 C -0.000529 -0.274529 0.011310 -0.417240 2 H -0.000236 -0.072802 0.004441 -0.125761 3 H 0.000001 0.007273 -0.000288 -0.007254 4 C -0.000600 -0.134678 0.003048 -0.150647 5 H 0.000000 0.000685 -0.000016 0.000414 6 C 0.002177 0.009191 -0.000166 0.006045 7 H -0.000041 -0.000399 0.000003 -0.000127 8 H -0.000061 0.000242 -0.000006 -0.000548 9 C -0.034077 -0.081332 0.002861 -0.002531 10 H -0.002452 0.002324 -0.000030 -0.000104 11 H 0.000645 0.000107 -0.000060 -0.000240 12 C 0.405206 0.552520 -0.039405 -0.084800 13 H 0.459007 -0.045054 -0.003630 0.003649 14 C -0.045054 5.608337 0.381835 0.489696 15 H -0.003630 0.381835 0.488283 -0.038162 16 H 0.003649 0.489696 -0.038162 0.899950 Mulliken atomic charges: 1 1 C -0.674821 2 H 0.281735 3 H 0.256111 4 C -0.241166 5 H 0.226596 6 C -0.453029 7 H 0.225688 8 H 0.232119 9 C -0.454649 10 H 0.217122 11 H 0.231266 12 C -0.237193 13 H 0.215995 14 C -0.443416 15 H 0.189982 16 H 0.427661 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.136975 2 H 0.000000 3 H 0.000000 4 C -0.014570 5 H 0.000000 6 C 0.004778 7 H 0.000000 8 H 0.000000 9 C -0.006261 10 H 0.000000 11 H 0.000000 12 C -0.021198 13 H 0.000000 14 C 0.174226 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 571.7597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2070 Y= -0.1095 Z= 0.0185 Tot= 0.2349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9131 YY= -38.6286 ZZ= -40.1765 XY= -2.4845 XZ= 1.4783 YZ= 1.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9930 YY= 0.2774 ZZ= -1.2704 XY= -2.4845 XZ= 1.4783 YZ= 1.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4530 YYY= -0.7099 ZZZ= 0.0661 XYY= -0.0596 XXY= 5.6757 XXZ= -3.3820 XZZ= -1.6800 YZZ= -3.1852 YYZ= 0.4116 XYZ= -1.2368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.9438 YYYY= -303.5210 ZZZZ= -75.6591 XXXY= -10.0966 XXXZ= 13.7054 YYYX= -3.3042 YYYZ= 5.2890 ZZZX= 1.2902 ZZZY= 3.4163 XXYY= -115.9189 XXZZ= -79.4524 YYZZ= -68.2127 XXYZ= 1.4209 YYXZ= 2.8075 ZZXY= -2.2733 N-N= 2.346592802244D+02 E-N=-1.007837874090D+03 KE= 2.319287967008D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011602966 0.165758926 -0.089265983 2 1 0.020100971 0.062994096 -0.005383208 3 1 0.004403720 -0.003188312 0.003233328 4 6 0.016665368 0.061814989 0.002578355 5 1 -0.002058433 -0.002971751 -0.001012736 6 6 0.016692914 -0.012184673 -0.019233063 7 1 -0.006605794 0.006893477 -0.004442084 8 1 -0.000790390 0.005172729 0.007325206 9 6 0.016726370 -0.002694330 0.014537268 10 1 -0.010040109 -0.001595392 0.003478102 11 1 -0.005046605 -0.005281810 -0.008693734 12 6 0.042445796 0.020646794 -0.013471486 13 1 -0.005803103 -0.001516302 0.002581521 14 6 -0.056236112 -0.117678497 0.051078879 15 1 0.004867697 -0.003549777 0.005970732 16 1 -0.023719324 -0.172620166 0.050718903 ------------------------------------------------------------------- Cartesian Forces: Max 0.172620166 RMS 0.045859424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.265575313 RMS 0.035079208 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00493 0.00520 0.00922 0.01095 0.01719 Eigenvalues --- 0.02066 0.02323 0.04000 0.04444 0.05311 Eigenvalues --- 0.05568 0.06224 0.06389 0.08635 0.08698 Eigenvalues --- 0.08742 0.10491 0.10979 0.12543 0.14120 Eigenvalues --- 0.16000 0.16000 0.16000 0.16374 0.19072 Eigenvalues --- 0.22671 0.27167 0.27515 0.28060 0.28861 Eigenvalues --- 0.36183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.50650 0.533811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08242825D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.05149676 RMS(Int)= 0.00440242 Iteration 2 RMS(Cart)= 0.00582572 RMS(Int)= 0.00030778 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00030745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00538 0.00000 -0.00410 -0.00410 2.01791 R2 2.02201 0.00220 0.00000 0.00167 0.00167 2.02368 R3 2.56096 -0.02246 0.00000 -0.01393 -0.01438 2.54657 R4 2.16566 0.26558 0.00000 0.23938 0.23939 2.40505 R5 2.02201 0.00101 0.00000 0.00077 0.00077 2.02278 R6 2.91018 -0.00861 0.00000 -0.00953 -0.00980 2.90038 R7 2.02201 0.01025 0.00000 0.00781 0.00781 2.02982 R8 2.02201 0.00874 0.00000 0.00666 0.00666 2.02867 R9 2.91018 0.03552 0.00000 0.02774 0.02769 2.93786 R10 2.02201 0.01043 0.00000 0.00795 0.00795 2.02995 R11 2.02201 0.01069 0.00000 0.00814 0.00814 2.03015 R12 2.91018 0.01548 0.00000 0.01280 0.01319 2.92337 R13 2.02201 0.00426 0.00000 0.00324 0.00324 2.02525 R14 2.56096 -0.04923 0.00000 -0.02741 -0.02702 2.53394 R15 2.02201 0.00829 0.00000 0.00632 0.00632 2.02832 R16 2.02201 0.08425 0.00000 0.06729 0.06726 2.08927 A1 2.09440 -0.01262 0.00000 -0.01507 -0.01564 2.07876 A2 2.09440 0.01604 0.00000 0.01868 0.01752 2.11192 A3 1.21335 0.03909 0.00000 0.05790 0.05792 1.27126 A4 2.09440 -0.00342 0.00000 -0.00361 -0.00367 2.09072 A5 1.97925 -0.00073 0.00000 -0.00634 -0.00605 1.97321 A6 1.52347 -0.00277 0.00000 0.00762 0.00671 1.53018 A7 2.09440 0.00263 0.00000 0.00528 0.00576 2.10015 A8 2.09440 -0.00110 0.00000 -0.00556 -0.00670 2.08769 A9 2.09440 -0.00153 0.00000 0.00028 0.00076 2.09516 A10 1.91063 -0.00458 0.00000 -0.00482 -0.00471 1.90592 A11 1.91063 -0.00189 0.00000 -0.00087 -0.00090 1.90974 A12 1.91063 0.01108 0.00000 0.01076 0.01059 1.92122 A13 1.91063 0.00017 0.00000 -0.00147 -0.00150 1.90914 A14 1.91063 -0.00608 0.00000 -0.00527 -0.00510 1.90553 A15 1.91063 0.00130 0.00000 0.00166 0.00158 1.91221 A16 1.91063 -0.01136 0.00000 -0.00987 -0.01005 1.90059 A17 1.91063 -0.01570 0.00000 -0.01311 -0.01317 1.89746 A18 1.91063 0.05261 0.00000 0.04949 0.04990 1.96054 A19 1.91063 0.00504 0.00000 -0.00018 -0.00037 1.91026 A20 1.91063 -0.01678 0.00000 -0.01453 -0.01467 1.89596 A21 1.91063 -0.01382 0.00000 -0.01180 -0.01198 1.89865 A22 2.09440 -0.00800 0.00000 -0.01034 -0.01069 2.08371 A23 2.09440 0.00650 0.00000 0.00930 0.00998 2.10438 A24 2.09440 0.00149 0.00000 0.00105 0.00070 2.09510 A25 2.09440 0.02667 0.00000 0.02739 0.02717 2.12156 A26 2.09440 -0.05544 0.00000 -0.05731 -0.05708 2.03732 A27 2.09440 0.02878 0.00000 0.02993 0.02970 2.12409 A28 2.82025 0.02147 0.00000 0.02890 0.02920 2.84945 D1 3.14159 -0.03349 0.00000 -0.05561 -0.05558 3.08601 D2 0.00000 -0.04458 0.00000 -0.07604 -0.07615 -0.07615 D3 0.00000 0.00300 0.00000 0.00926 0.00922 0.00922 D4 3.14159 -0.00809 0.00000 -0.01118 -0.01135 3.13024 D5 -2.01729 0.00633 0.00000 0.01282 0.01303 -2.00427 D6 1.12430 -0.00476 0.00000 -0.00762 -0.00755 1.11675 D7 0.16626 0.00125 0.00000 -0.00137 -0.00079 0.16546 D8 2.17042 -0.00072 0.00000 0.00085 0.00127 2.17170 D9 -1.98933 -0.00600 0.00000 -0.00084 -0.00088 -1.99021 D10 2.61799 0.00120 0.00000 0.00350 0.00361 2.62161 D11 0.52360 0.00496 0.00000 0.00878 0.00885 0.53245 D12 -1.57080 -0.00226 0.00000 0.00068 0.00093 -1.56987 D13 -0.52360 -0.00989 0.00000 -0.01694 -0.01690 -0.54050 D14 -2.61799 -0.00613 0.00000 -0.01166 -0.01166 -2.62966 D15 1.57080 -0.01335 0.00000 -0.01975 -0.01959 1.55121 D16 3.14159 0.00824 0.00000 0.01051 0.01043 -3.13117 D17 -1.04720 -0.00216 0.00000 -0.00378 -0.00387 -1.05106 D18 1.04720 0.00353 0.00000 0.00405 0.00391 1.05111 D19 -1.04720 0.00569 0.00000 0.00797 0.00798 -1.03922 D20 1.04720 -0.00471 0.00000 -0.00632 -0.00632 1.04088 D21 3.14159 0.00098 0.00000 0.00151 0.00146 -3.14013 D22 1.04720 0.00297 0.00000 0.00396 0.00399 1.05119 D23 3.14159 -0.00743 0.00000 -0.01032 -0.01030 3.13129 D24 -1.04720 -0.00174 0.00000 -0.00250 -0.00252 -1.04972 D25 2.61799 0.00246 0.00000 0.00251 0.00245 2.62044 D26 -0.52360 0.00411 0.00000 0.00397 0.00376 -0.51984 D27 0.52360 -0.00557 0.00000 -0.00681 -0.00674 0.51686 D28 -2.61799 -0.00392 0.00000 -0.00535 -0.00543 -2.62342 D29 -1.57080 0.00699 0.00000 0.00954 0.00954 -1.56126 D30 1.57080 0.00864 0.00000 0.01099 0.01085 1.58165 D31 3.14159 -0.00566 0.00000 -0.00760 -0.00735 3.13424 D32 0.00000 0.00902 0.00000 0.01459 0.01463 0.01463 D33 0.00000 -0.00401 0.00000 -0.00614 -0.00603 -0.00603 D34 3.14159 0.01067 0.00000 0.01605 0.01595 -3.12564 D35 1.71554 -0.02182 0.00000 -0.03209 -0.03157 1.68398 D36 -1.42605 -0.00714 0.00000 -0.00990 -0.00955 -1.43560 Item Value Threshold Converged? Maximum Force 0.265575 0.000450 NO RMS Force 0.035079 0.000300 NO Maximum Displacement 0.253384 0.001800 NO RMS Displacement 0.056793 0.001200 NO Predicted change in Energy=-8.107807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005063 0.058826 -0.028122 2 1 0 0.016620 0.134085 1.036832 3 1 0 0.918931 0.061951 -0.569437 4 6 0 -1.173745 0.034874 -0.698647 5 1 0 -1.182563 0.010451 -1.768740 6 6 0 -2.495448 0.015341 0.081336 7 1 0 -3.255806 0.503144 -0.499753 8 1 0 -2.368741 0.536201 1.011446 9 6 0 -2.928552 -1.451358 0.360897 10 1 0 -3.859146 -1.443035 0.897407 11 1 0 -3.061377 -1.956481 -0.577904 12 6 0 -1.882106 -2.223737 1.198474 13 1 0 -2.206881 -3.009249 1.851212 14 6 0 -0.579567 -1.916726 1.113883 15 1 0 0.159094 -2.437745 1.692662 16 1 0 -0.307210 -1.087234 0.435574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067830 0.000000 3 H 1.070886 1.843765 0.000000 4 C 1.347589 2.106823 2.096836 0.000000 5 H 2.102046 3.053614 2.420177 1.070408 0.000000 6 C 2.493168 2.690271 3.476156 1.534813 2.268584 7 H 3.314692 3.634016 4.198563 2.143318 2.480204 8 H 2.625940 2.419151 3.678707 2.145638 3.068040 9 C 3.313424 3.412412 4.237776 2.531968 3.117807 10 H 4.238650 4.186683 5.219831 3.455862 4.047846 11 H 3.701997 4.056095 4.462845 2.746493 2.969319 12 C 3.199676 3.031603 4.024386 3.033507 3.779592 13 H 4.218173 3.935445 5.006248 4.103149 4.824093 14 C 2.353091 2.137102 2.999037 2.728929 3.519536 15 H 3.036595 2.657954 3.455854 3.688991 4.446910 16 H 1.272698 1.399285 1.958084 1.815617 2.613457 6 7 8 9 10 6 C 0.000000 7 H 1.074133 0.000000 8 H 1.073525 1.752627 0.000000 9 C 1.554651 2.160531 2.164947 0.000000 10 H 2.156967 2.470565 2.480260 1.074206 0.000000 11 H 2.154752 2.468535 3.036321 1.074309 1.754025 12 C 2.576365 3.493839 2.808746 1.546982 2.146818 13 H 3.516230 4.354789 3.647139 2.273515 2.468349 14 C 2.910264 3.952449 3.037843 2.510236 3.320676 15 H 3.957346 5.011691 3.962115 3.504299 4.215226 16 H 2.475791 3.478270 2.686463 2.647565 3.599464 11 12 13 14 15 11 H 0.000000 12 C 2.148866 0.000000 13 H 2.781921 1.071716 0.000000 14 C 3.003848 1.340902 2.094138 0.000000 15 H 3.969699 2.111046 2.439179 1.073342 0.000000 16 H 3.060746 2.086613 3.050726 1.105594 1.903047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.705565 0.637766 0.130902 2 1 0 -1.317093 1.038634 1.041207 3 1 0 -2.481775 1.167807 -0.382274 4 6 0 -1.286477 -0.554388 -0.337214 5 1 0 -1.719659 -0.969615 -1.223619 6 6 0 -0.163399 -1.303625 0.392848 7 1 0 -0.298434 -2.360720 0.258392 8 1 0 -0.200457 -1.070011 1.439990 9 6 0 1.218806 -0.887769 -0.184656 10 1 0 1.988987 -1.430115 0.331678 11 1 0 1.244948 -1.136736 -1.229391 12 6 0 1.490214 0.626994 -0.026591 13 1 0 2.499060 0.972006 0.081904 14 6 0 0.476550 1.504770 -0.023109 15 1 0 0.646208 2.558332 0.092161 16 1 0 -0.542560 1.087933 -0.123124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9148170 3.7024006 2.3127319 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 231.7858415525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.554624386 A.U. after 15 cycles Convg = 0.3533D-08 -V/T = 1.9995 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016327319 0.111871214 -0.071330799 2 1 0.010533354 0.034382500 -0.004350885 3 1 0.004254937 -0.003028455 0.003184337 4 6 0.015709171 0.044385332 0.012276535 5 1 -0.002028258 -0.003904062 -0.000961500 6 6 0.013271957 -0.013750507 -0.014630409 7 1 -0.005794848 0.004160319 -0.001931182 8 1 -0.000887676 0.003422951 0.005172243 9 6 0.014436801 -0.002572162 0.012091020 10 1 -0.007697394 -0.000890998 0.000947621 11 1 -0.005409616 -0.003932975 -0.005927265 12 6 0.028194937 0.016390617 -0.008591453 13 1 -0.006883523 -0.001329520 0.000410801 14 6 -0.033559526 -0.051189063 0.017728547 15 1 0.001671751 -0.002074320 0.002278266 16 1 -0.009484749 -0.131940871 0.053634122 ------------------------------------------------------------------- Cartesian Forces: Max 0.131940871 RMS 0.031759894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171394844 RMS 0.021621750 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.00D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41439. Iteration 1 RMS(Cart)= 0.06220764 RMS(Int)= 0.01509001 Iteration 2 RMS(Cart)= 0.02021006 RMS(Int)= 0.00098342 Iteration 3 RMS(Cart)= 0.00007924 RMS(Int)= 0.00097854 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00097854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01791 -0.00170 -0.00580 0.00000 -0.00580 2.01211 R2 2.02368 0.00205 0.00237 0.00000 0.00237 2.02605 R3 2.54657 -0.02243 -0.02034 0.00000 -0.02165 2.52492 R4 2.40505 0.17139 0.33859 0.00000 0.33850 2.74355 R5 2.02278 0.00107 0.00109 0.00000 0.00109 2.02387 R6 2.90038 -0.00715 -0.01386 0.00000 -0.01464 2.88574 R7 2.02982 0.00704 0.01105 0.00000 0.01105 2.04086 R8 2.02867 0.00604 0.00942 0.00000 0.00942 2.03809 R9 2.93786 0.01855 0.03916 0.00000 0.03910 2.97697 R10 2.02995 0.00713 0.01124 0.00000 0.01124 2.04120 R11 2.03015 0.00770 0.01152 0.00000 0.01152 2.04167 R12 2.92337 0.00552 0.01866 0.00000 0.01982 2.94319 R13 2.02525 0.00331 0.00459 0.00000 0.00459 2.02984 R14 2.53394 -0.02813 -0.03821 0.00000 -0.03706 2.49688 R15 2.02832 0.00339 0.00893 0.00000 0.00893 2.03726 R16 2.08927 0.02934 0.09514 0.00000 0.09498 2.18425 A1 2.07876 -0.00792 -0.02212 0.00000 -0.02402 2.05473 A2 2.11192 0.00604 0.02478 0.00000 0.02107 2.13299 A3 1.27126 0.01945 0.08191 0.00000 0.08190 1.35317 A4 2.09072 0.00084 -0.00519 0.00000 -0.00540 2.08533 A5 1.97321 -0.00033 -0.00855 0.00000 -0.00751 1.96569 A6 1.53018 -0.00191 0.00949 0.00000 0.00643 1.53661 A7 2.10015 0.00166 0.00814 0.00000 0.00963 2.10978 A8 2.08769 0.00115 -0.00948 0.00000 -0.01313 2.07456 A9 2.09516 -0.00297 0.00108 0.00000 0.00259 2.09775 A10 1.90592 -0.00175 -0.00667 0.00000 -0.00630 1.89962 A11 1.90974 -0.00181 -0.00127 0.00000 -0.00145 1.90829 A12 1.92122 0.00818 0.01497 0.00000 0.01452 1.93574 A13 1.90914 0.00006 -0.00212 0.00000 -0.00219 1.90694 A14 1.90553 -0.00485 -0.00721 0.00000 -0.00676 1.89877 A15 1.91221 0.00013 0.00223 0.00000 0.00199 1.91420 A16 1.90059 -0.00716 -0.01421 0.00000 -0.01482 1.88577 A17 1.89746 -0.00761 -0.01863 0.00000 -0.01882 1.87864 A18 1.96054 0.02872 0.07058 0.00000 0.07191 2.03244 A19 1.91026 0.00138 -0.00052 0.00000 -0.00120 1.90906 A20 1.89596 -0.00829 -0.02075 0.00000 -0.02118 1.87478 A21 1.89865 -0.00736 -0.01695 0.00000 -0.01759 1.88106 A22 2.08371 -0.00929 -0.01512 0.00000 -0.01613 2.06758 A23 2.10438 0.00604 0.01412 0.00000 0.01614 2.12052 A24 2.09510 0.00325 0.00100 0.00000 -0.00002 2.09508 A25 2.12156 0.01547 0.03843 0.00000 0.03771 2.15928 A26 2.03732 -0.03306 -0.08073 0.00000 -0.07998 1.95734 A27 2.12409 0.01744 0.04200 0.00000 0.04121 2.16530 A28 2.84945 0.01222 0.04131 0.00000 0.04204 2.89149 D1 3.08601 -0.01768 -0.07861 0.00000 -0.07841 3.00760 D2 -0.07615 -0.02618 -0.10771 0.00000 -0.10796 -0.18411 D3 0.00922 0.00134 0.01305 0.00000 0.01283 0.02205 D4 3.13024 -0.00716 -0.01605 0.00000 -0.01672 3.11353 D5 -2.00427 0.00270 0.01842 0.00000 0.01893 -1.98534 D6 1.11675 -0.00579 -0.01068 0.00000 -0.01061 1.10613 D7 0.16546 0.00137 -0.00112 0.00000 0.00069 0.16616 D8 2.17170 -0.00093 0.00180 0.00000 0.00319 2.17489 D9 -1.99021 -0.00097 -0.00125 0.00000 -0.00135 -1.99156 D10 2.62161 0.00161 0.00511 0.00000 0.00539 2.62700 D11 0.53245 0.00368 0.01252 0.00000 0.01270 0.54515 D12 -1.56987 -0.00044 0.00131 0.00000 0.00198 -1.56789 D13 -0.54050 -0.00681 -0.02391 0.00000 -0.02386 -0.56436 D14 -2.62966 -0.00473 -0.01650 0.00000 -0.01655 -2.64621 D15 1.55121 -0.00885 -0.02771 0.00000 -0.02727 1.52394 D16 -3.13117 0.00453 0.01475 0.00000 0.01441 -3.11675 D17 -1.05106 -0.00237 -0.00547 0.00000 -0.00579 -1.05686 D18 1.05111 0.00148 0.00553 0.00000 0.00502 1.05613 D19 -1.03922 0.00436 0.01128 0.00000 0.01128 -1.02794 D20 1.04088 -0.00254 -0.00893 0.00000 -0.00893 1.03195 D21 -3.14013 0.00131 0.00207 0.00000 0.00188 -3.13825 D22 1.05119 0.00157 0.00565 0.00000 0.00570 1.05689 D23 3.13129 -0.00534 -0.01457 0.00000 -0.01451 3.11679 D24 -1.04972 -0.00149 -0.00357 0.00000 -0.00370 -1.05341 D25 2.62044 0.00057 0.00346 0.00000 0.00324 2.62368 D26 -0.51984 0.00086 0.00531 0.00000 0.00459 -0.51525 D27 0.51686 -0.00305 -0.00953 0.00000 -0.00931 0.50755 D28 -2.62342 -0.00276 -0.00768 0.00000 -0.00796 -2.63138 D29 -1.56126 0.00430 0.01349 0.00000 0.01345 -1.54781 D30 1.58165 0.00459 0.01534 0.00000 0.01480 1.59645 D31 3.13424 -0.00297 -0.01040 0.00000 -0.00957 3.12467 D32 0.01463 0.00445 0.02070 0.00000 0.02078 0.03541 D33 -0.00603 -0.00266 -0.00853 0.00000 -0.00819 -0.01422 D34 -3.12564 0.00475 0.02256 0.00000 0.02217 -3.10348 D35 1.68398 -0.01252 -0.04465 0.00000 -0.04291 1.64107 D36 -1.43560 -0.00507 -0.01351 0.00000 -0.01238 -1.44798 Item Value Threshold Converged? Maximum Force 0.171395 0.000450 NO RMS Force 0.021622 0.000300 NO Maximum Displacement 0.352847 0.001800 NO RMS Displacement 0.080381 0.001200 NO Predicted change in Energy=-4.338325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015811 0.141835 -0.066482 2 1 0 0.029762 0.320804 0.982141 3 1 0 0.905790 0.149081 -0.614278 4 6 0 -1.174410 0.084406 -0.729505 5 1 0 -1.193558 0.025336 -1.798689 6 6 0 -2.477245 0.037337 0.065693 7 1 0 -3.258983 0.500606 -0.517934 8 1 0 -2.352259 0.581435 0.988471 9 6 0 -2.891382 -1.449989 0.378829 10 1 0 -3.827181 -1.430344 0.917927 11 1 0 -3.031993 -1.956320 -0.565167 12 6 0 -1.884935 -2.287428 1.222321 13 1 0 -2.269971 -3.066997 1.853038 14 6 0 -0.585051 -2.054973 1.176726 15 1 0 0.141352 -2.601853 1.755947 16 1 0 -0.325684 -1.163628 0.488083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064761 0.000000 3 H 1.072138 1.829062 0.000000 4 C 1.336132 2.106097 2.084392 0.000000 5 H 2.097904 3.052348 2.413587 1.070986 0.000000 6 C 2.467195 2.684271 3.452502 1.527067 2.263606 7 H 3.294039 3.619171 4.180692 2.136219 2.476327 8 H 2.600993 2.396245 3.656586 2.141450 3.069217 9 C 3.316793 3.468829 4.238136 2.555536 3.130618 10 H 4.238791 4.236348 5.219506 3.470691 4.054007 11 H 3.707870 4.117499 4.465564 2.764450 2.971259 12 C 3.325051 3.244476 4.134951 3.152787 3.866960 13 H 4.366051 4.186218 5.149394 4.219137 4.904721 14 C 2.587580 2.461742 3.207516 2.925406 3.681176 15 H 3.297540 3.025417 3.710791 3.889047 4.617309 16 H 1.451826 1.604360 2.110671 1.939186 2.719589 6 7 8 9 10 6 C 0.000000 7 H 1.079979 0.000000 8 H 1.078510 1.760096 0.000000 9 C 1.575342 2.178104 2.188378 0.000000 10 H 2.168575 2.472472 2.495521 1.080154 0.000000 11 H 2.163422 2.467842 3.052217 1.080403 1.763106 12 C 2.663297 3.562251 2.916068 1.557472 2.144660 13 H 3.588099 4.396299 3.750373 2.274677 2.444988 14 C 3.031923 4.068510 3.179483 2.514321 3.311879 15 H 4.084034 5.134011 4.115876 3.524304 4.221843 16 H 2.499989 3.519374 2.720779 2.583940 3.537850 11 12 13 14 15 11 H 0.000000 12 C 2.149532 0.000000 13 H 2.768031 1.074143 0.000000 14 C 3.005237 1.321292 2.078592 0.000000 15 H 3.984269 2.118834 2.457695 1.078070 0.000000 16 H 3.010283 2.057498 3.044038 1.155853 1.973345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.634963 0.897646 0.137385 2 1 0 -1.285096 1.194829 1.098110 3 1 0 -2.295311 1.564336 -0.381214 4 6 0 -1.420447 -0.327330 -0.351151 5 1 0 -1.883332 -0.644110 -1.263509 6 6 0 -0.448667 -1.252158 0.378418 7 1 0 -0.754517 -2.275511 0.218550 8 1 0 -0.473063 -1.034404 1.434435 9 6 0 1.017933 -1.069737 -0.167027 10 1 0 1.659482 -1.760202 0.360614 11 1 0 1.009753 -1.319662 -1.218094 12 6 0 1.640899 0.350201 -0.020723 13 1 0 2.706036 0.432936 0.090730 14 6 0 0.890229 1.437514 -0.028496 15 1 0 1.281472 2.435646 0.085067 16 1 0 -0.235335 1.189327 -0.115127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8926448 3.4193089 2.1966223 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 228.2484518610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.608673742 A.U. after 15 cycles Convg = 0.3222D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009214515 0.069379352 -0.055610389 2 1 0.002942058 0.010342821 0.001950104 3 1 0.004180674 -0.003111449 0.003171585 4 6 0.009805767 0.024472550 0.019199836 5 1 -0.001876013 -0.004853423 -0.000607374 6 6 0.007935542 -0.014649591 -0.008873463 7 1 -0.004706422 0.000480595 0.001693703 8 1 -0.001300054 0.001120438 0.002365388 9 6 0.009590017 -0.003103263 0.008491960 10 1 -0.004501168 -0.000281227 -0.002351861 11 1 -0.005683547 -0.001999302 -0.002071881 12 6 0.005174985 0.011156933 -0.003397369 13 1 -0.007877504 -0.000501860 -0.001848834 14 6 -0.006193147 0.013579487 -0.014873601 15 1 -0.001824612 0.001082962 -0.002616466 16 1 0.003547939 -0.103115022 0.055378664 ------------------------------------------------------------------- Cartesian Forces: Max 0.103115022 RMS 0.022483762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089086062 RMS 0.011074205 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.681 Quartic linear search produced a step of 1.00045. Iteration 1 RMS(Cart)= 0.06222533 RMS(Int)= 0.01510380 Iteration 2 RMS(Cart)= 0.02019924 RMS(Int)= 0.00103331 Iteration 3 RMS(Cart)= 0.00007833 RMS(Int)= 0.00103072 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00103072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01211 0.00378 -0.00580 0.00000 -0.00580 2.00631 R2 2.02605 0.00195 0.00237 0.00000 0.00237 2.02842 R3 2.52492 -0.01310 -0.02166 0.00000 -0.02286 2.50206 R4 2.74355 0.08909 0.33865 0.00000 0.33838 3.08193 R5 2.02387 0.00091 0.00109 0.00000 0.00109 2.02496 R6 2.88574 -0.00194 -0.01464 0.00000 -0.01534 2.87039 R7 2.04086 0.00270 0.01105 0.00000 0.01105 2.05192 R8 2.03809 0.00244 0.00942 0.00000 0.00942 2.04751 R9 2.97697 0.00170 0.03912 0.00000 0.03926 3.01623 R10 2.04120 0.00272 0.01125 0.00000 0.01125 2.05244 R11 2.04167 0.00349 0.01152 0.00000 0.01152 2.05319 R12 2.94319 -0.00603 0.01983 0.00000 0.02099 2.96418 R13 2.02984 0.00210 0.00459 0.00000 0.00459 2.03442 R14 2.49688 -0.00038 -0.03707 0.00000 -0.03598 2.46090 R15 2.03726 -0.00318 0.00894 0.00000 0.00894 2.04619 R16 2.18425 -0.02507 0.09502 0.00000 0.09471 2.27896 A1 2.05473 -0.00380 -0.02403 0.00000 -0.02618 2.02855 A2 2.13299 -0.00201 0.02108 0.00000 0.01716 2.15015 A3 1.35317 0.00459 0.08194 0.00000 0.08184 1.43501 A4 2.08533 0.00548 -0.00540 0.00000 -0.00565 2.07968 A5 1.96569 0.00100 -0.00752 0.00000 -0.00627 1.95942 A6 1.53661 -0.00433 0.00644 0.00000 0.00309 1.53970 A7 2.10978 -0.00115 0.00963 0.00000 0.01117 2.12095 A8 2.07456 0.00684 -0.01314 0.00000 -0.01703 2.05753 A9 2.09775 -0.00591 0.00260 0.00000 0.00414 2.10190 A10 1.89962 0.00151 -0.00631 0.00000 -0.00587 1.89374 A11 1.90829 -0.00224 -0.00145 0.00000 -0.00177 1.90652 A12 1.93574 0.00670 0.01452 0.00000 0.01418 1.94992 A13 1.90694 0.00016 -0.00220 0.00000 -0.00226 1.90468 A14 1.89877 -0.00595 -0.00677 0.00000 -0.00645 1.89232 A15 1.91420 -0.00025 0.00199 0.00000 0.00183 1.91603 A16 1.88577 -0.00281 -0.01482 0.00000 -0.01557 1.87020 A17 1.87864 -0.00010 -0.01883 0.00000 -0.01906 1.85958 A18 2.03244 0.00554 0.07194 0.00000 0.07345 2.10589 A19 1.90906 -0.00203 -0.00120 0.00000 -0.00204 1.90702 A20 1.87478 0.00028 -0.02119 0.00000 -0.02163 1.85315 A21 1.88106 -0.00125 -0.01760 0.00000 -0.01842 1.86265 A22 2.06758 -0.00974 -0.01614 0.00000 -0.01708 2.05050 A23 2.12052 0.00371 0.01615 0.00000 0.01803 2.13855 A24 2.09508 0.00602 -0.00002 0.00000 -0.00096 2.09413 A25 2.15928 0.00531 0.03773 0.00000 0.03706 2.19634 A26 1.95734 -0.01027 -0.08001 0.00000 -0.07941 1.87793 A27 2.16530 0.00490 0.04123 0.00000 0.04041 2.20571 A28 2.89149 0.00303 0.04206 0.00000 0.04253 2.93402 D1 3.00760 -0.00388 -0.07845 0.00000 -0.07813 2.92948 D2 -0.18411 -0.00914 -0.10800 0.00000 -0.10818 -0.29229 D3 0.02205 -0.00103 0.01284 0.00000 0.01247 0.03453 D4 3.11353 -0.00630 -0.01672 0.00000 -0.01758 3.09595 D5 -1.98534 -0.00081 0.01894 0.00000 0.01920 -1.96613 D6 1.10613 -0.00608 -0.01062 0.00000 -0.01085 1.09529 D7 0.16616 0.00204 0.00069 0.00000 0.00254 0.16869 D8 2.17489 -0.00049 0.00319 0.00000 0.00471 2.17960 D9 -1.99156 0.00375 -0.00135 0.00000 -0.00142 -1.99298 D10 2.62700 0.00116 0.00539 0.00000 0.00558 2.63258 D11 0.54515 0.00138 0.01270 0.00000 0.01280 0.55794 D12 -1.56789 -0.00113 0.00198 0.00000 0.00251 -1.56538 D13 -0.56436 -0.00394 -0.02387 0.00000 -0.02391 -0.58827 D14 -2.64621 -0.00371 -0.01656 0.00000 -0.01670 -2.66291 D15 1.52394 -0.00622 -0.02728 0.00000 -0.02699 1.49695 D16 -3.11675 0.00131 0.01442 0.00000 0.01398 -3.10277 D17 -1.05686 -0.00263 -0.00580 0.00000 -0.00621 -1.06307 D18 1.05613 -0.00063 0.00502 0.00000 0.00435 1.06048 D19 -1.02794 0.00349 0.01128 0.00000 0.01124 -1.01670 D20 1.03195 -0.00045 -0.00893 0.00000 -0.00895 1.02300 D21 -3.13825 0.00155 0.00188 0.00000 0.00161 -3.13664 D22 1.05689 -0.00004 0.00570 0.00000 0.00570 1.06259 D23 3.11679 -0.00399 -0.01451 0.00000 -0.01449 3.10229 D24 -1.05341 -0.00199 -0.00370 0.00000 -0.00393 -1.05734 D25 2.62368 -0.00061 0.00324 0.00000 0.00296 2.62665 D26 -0.51525 -0.00165 0.00459 0.00000 0.00376 -0.51149 D27 0.50755 -0.00087 -0.00932 0.00000 -0.00910 0.49845 D28 -2.63138 -0.00191 -0.00796 0.00000 -0.00831 -2.63969 D29 -1.54781 0.00202 0.01346 0.00000 0.01332 -1.53448 D30 1.59645 0.00098 0.01481 0.00000 0.01412 1.61057 D31 3.12467 -0.00012 -0.00958 0.00000 -0.00868 3.11599 D32 0.03541 0.00092 0.02079 0.00000 0.02080 0.05622 D33 -0.01422 -0.00115 -0.00819 0.00000 -0.00785 -0.02207 D34 -3.10348 -0.00011 0.02218 0.00000 0.02164 -3.08184 D35 1.64107 -0.00384 -0.04293 0.00000 -0.04105 1.60001 D36 -1.44798 -0.00281 -0.01239 0.00000 -0.01122 -1.45919 Item Value Threshold Converged? Maximum Force 0.089086 0.000450 NO RMS Force 0.011074 0.000300 NO Maximum Displacement 0.344829 0.001800 NO RMS Displacement 0.080403 0.001200 NO Predicted change in Energy=-9.487654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030168 0.224569 -0.103168 2 1 0 0.032103 0.503279 0.919393 3 1 0 0.890565 0.235718 -0.654797 4 6 0 -1.175435 0.134011 -0.761371 5 1 0 -1.202415 0.040270 -1.828485 6 6 0 -2.457292 0.059543 0.050108 7 1 0 -3.261070 0.496918 -0.534414 8 1 0 -2.334128 0.626937 0.964909 9 6 0 -2.849359 -1.448014 0.398176 10 1 0 -3.790016 -1.417389 0.940256 11 1 0 -2.998790 -1.955815 -0.550660 12 6 0 -1.885634 -2.349780 1.245809 13 1 0 -2.330972 -3.118975 1.853278 14 6 0 -0.592756 -2.194031 1.237434 15 1 0 0.118882 -2.769063 1.816542 16 1 0 -0.345075 -1.238872 0.544112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.061691 0.000000 3 H 1.073391 1.812904 0.000000 4 C 1.324035 2.102255 2.071246 0.000000 5 H 2.094003 3.047826 2.407552 1.071563 0.000000 6 C 2.437552 2.673883 3.425796 1.518947 2.259248 7 H 3.270914 3.599803 4.161586 2.129104 2.474108 8 H 2.571171 2.369897 3.629759 2.136723 3.070505 9 C 3.316131 3.518812 4.234471 2.578638 3.144111 10 H 4.233346 4.277616 5.213905 3.484022 4.060342 11 H 3.710397 4.170673 4.465507 2.781437 2.973913 12 C 3.448154 3.453145 4.243157 3.271448 3.953532 13 H 4.505626 4.424590 5.284194 4.330539 4.980949 14 C 2.821940 2.786948 3.418254 3.123222 3.842349 15 H 3.559400 3.394205 3.966323 4.092520 4.787943 16 H 1.630889 1.821591 2.266849 2.068475 2.828507 6 7 8 9 10 6 C 0.000000 7 H 1.085827 0.000000 8 H 1.083497 1.767510 0.000000 9 C 1.596119 2.195903 2.211803 0.000000 10 H 2.179414 2.473662 2.509878 1.086105 0.000000 11 H 2.171592 2.466770 3.067464 1.086499 1.771658 12 C 2.749788 3.628320 3.023392 1.568576 2.142286 13 H 3.656550 4.431798 3.849815 2.275557 2.420292 14 C 3.156713 4.183366 3.326336 2.520547 3.303629 15 H 4.214021 5.255254 4.274968 3.545051 4.227811 16 H 2.528119 3.560788 2.759465 2.517236 3.472235 11 12 13 14 15 11 H 0.000000 12 C 2.149797 0.000000 13 H 2.752788 1.076571 0.000000 14 C 3.007163 1.302252 2.063052 0.000000 15 H 3.998112 2.125939 2.474990 1.082800 0.000000 16 H 2.958840 2.024800 3.031912 1.205973 2.043482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.604001 1.036401 0.144918 2 1 0 -1.330874 1.271942 1.143472 3 1 0 -2.180625 1.776649 -0.376336 4 6 0 -1.504427 -0.181080 -0.365860 5 1 0 -1.959831 -0.434819 -1.302060 6 6 0 -0.632281 -1.188383 0.363459 7 1 0 -1.027017 -2.183036 0.179427 8 1 0 -0.664777 -0.984663 1.427135 9 6 0 0.878499 -1.142427 -0.149406 10 1 0 1.422969 -1.913068 0.388450 11 1 0 0.854134 -1.392228 -1.206519 12 6 0 1.729305 0.168479 -0.014924 13 1 0 2.794336 0.060090 0.098942 14 6 0 1.194178 1.355565 -0.033047 15 1 0 1.725749 2.292406 0.077483 16 1 0 -0.001702 1.215403 -0.100833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9510908 3.1320465 2.0866692 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 225.2221755586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.626041042 A.U. after 13 cycles Convg = 0.4205D-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 0.006332598 0.049502990 -0.046471663 2 1 -0.000944588 -0.002138142 0.008902249 3 1 0.004220243 -0.003215232 0.003052897 4 6 0.001259675 0.008414557 0.021308829 5 1 -0.001616018 -0.005582760 -0.000018564 6 6 0.001743417 -0.014505958 -0.003691149 7 1 -0.003563019 -0.002936231 0.005281541 8 1 -0.001887947 -0.001148379 -0.000275821 9 6 0.003035845 -0.004264017 0.004741842 10 1 -0.001457088 0.000087189 -0.005449373 11 1 -0.005781927 -0.000119146 0.001650296 12 6 -0.020990004 0.006896613 0.000549205 13 1 -0.008598378 0.000559869 -0.003633944 14 6 0.019613939 0.054970120 -0.034363849 15 1 -0.004560563 0.004579548 -0.006850527 16 1 0.013193816 -0.091101020 0.055268031 ------------------------------------------------------------------- Cartesian Forces: Max 0.091101020 RMS 0.021656281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059598048 RMS 0.010021674 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00407 0.00439 0.00803 0.01154 0.01635 Eigenvalues --- 0.02072 0.02340 0.03300 0.04543 0.05202 Eigenvalues --- 0.05674 0.06151 0.06559 0.08999 0.09617 Eigenvalues --- 0.10382 0.10911 0.11281 0.12196 0.13514 Eigenvalues --- 0.14466 0.15942 0.15960 0.16138 0.18605 Eigenvalues --- 0.19717 0.22682 0.27508 0.27970 0.28240 Eigenvalues --- 0.37058 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38531 Eigenvalues --- 0.51302 0.564971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93768871D-02. Quartic linear search produced a step of 0.19646. Iteration 1 RMS(Cart)= 0.04988743 RMS(Int)= 0.00931199 Iteration 2 RMS(Cart)= 0.01136843 RMS(Int)= 0.00061184 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00061041 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00061041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00631 0.00796 -0.00114 0.01971 0.01857 2.02488 R2 2.02842 0.00202 0.00047 0.00572 0.00619 2.03460 R3 2.50206 0.00241 -0.00449 0.00214 -0.00247 2.49959 R4 3.08193 0.04219 0.06648 0.21001 0.27638 3.35831 R5 2.02496 0.00055 0.00021 0.00154 0.00176 2.02672 R6 2.87039 0.00582 -0.00301 0.02015 0.01770 2.88809 R7 2.05192 -0.00139 0.00217 -0.00183 0.00034 2.05226 R8 2.04751 -0.00105 0.00185 -0.00122 0.00063 2.04814 R9 3.01623 -0.00965 0.00771 -0.02965 -0.02198 2.99424 R10 2.05244 -0.00146 0.00221 -0.00197 0.00024 2.05268 R11 2.05319 -0.00059 0.00226 0.00030 0.00256 2.05575 R12 2.96418 -0.01464 0.00412 -0.04823 -0.04401 2.92017 R13 2.03442 0.00111 0.00090 0.00369 0.00459 2.03902 R14 2.46090 0.02767 -0.00707 0.04491 0.03764 2.49854 R15 2.04619 -0.00909 0.00176 -0.02229 -0.02053 2.02566 R16 2.27896 -0.05960 0.01861 -0.13182 -0.11347 2.16549 A1 2.02855 -0.00142 -0.00514 -0.01162 -0.01744 2.01111 A2 2.15015 -0.00605 0.00337 -0.02280 -0.02023 2.12993 A3 1.43501 -0.00199 0.01608 -0.00940 0.00727 1.44228 A4 2.07968 0.00901 -0.00111 0.05086 0.04894 2.12862 A5 1.95942 0.00289 -0.00123 -0.00638 -0.00669 1.95272 A6 1.53970 -0.00892 0.00061 -0.05920 -0.05944 1.48026 A7 2.12095 -0.00503 0.00219 -0.02783 -0.02667 2.09428 A8 2.05753 0.01461 -0.00335 0.07636 0.07341 2.13094 A9 2.10190 -0.00972 0.00081 -0.05210 -0.05197 2.04993 A10 1.89374 0.00421 -0.00115 0.02887 0.02773 1.92147 A11 1.90652 -0.00298 -0.00035 0.00590 0.00571 1.91223 A12 1.94992 0.00695 0.00279 0.03454 0.03784 1.98776 A13 1.90468 0.00043 -0.00044 -0.01184 -0.01310 1.89158 A14 1.89232 -0.00877 -0.00127 -0.05484 -0.05613 1.83619 A15 1.91603 0.00009 0.00036 -0.00358 -0.00467 1.91136 A16 1.87020 0.00027 -0.00306 -0.00151 -0.00389 1.86631 A17 1.85958 0.00464 -0.00374 0.02004 0.01636 1.87594 A18 2.10589 -0.00993 0.01443 -0.04068 -0.02698 2.07891 A19 1.90702 -0.00418 -0.00040 -0.03330 -0.03398 1.87304 A20 1.85315 0.00634 -0.00425 0.02607 0.02143 1.87458 A21 1.86265 0.00271 -0.00362 0.02624 0.02347 1.88612 A22 2.05050 -0.00939 -0.00335 -0.05397 -0.05726 1.99324 A23 2.13855 0.00025 0.00354 0.00338 0.00660 2.14516 A24 2.09413 0.00915 -0.00019 0.05065 0.05053 2.14465 A25 2.19634 -0.00111 0.00728 -0.00397 0.00348 2.19981 A26 1.87793 0.00586 -0.01560 0.02947 0.01301 1.89094 A27 2.20571 -0.00452 0.00794 -0.02275 -0.01464 2.19107 A28 2.93402 -0.00286 0.00836 0.00663 0.01596 2.94998 D1 2.92948 0.00417 -0.01535 0.05500 0.04011 2.96959 D2 -0.29229 0.00172 -0.02125 0.00198 -0.01914 -0.31143 D3 0.03453 -0.00327 0.00245 -0.02423 -0.02206 0.01246 D4 3.09595 -0.00572 -0.00345 -0.07724 -0.08131 3.01464 D5 -1.96613 -0.00328 0.00377 0.00743 0.01317 -1.95297 D6 1.09529 -0.00573 -0.00213 -0.04558 -0.04608 1.04921 D7 0.16869 0.00278 0.00050 0.07135 0.07186 0.24055 D8 2.17960 0.00059 0.00092 0.05487 0.05555 2.23515 D9 -1.99298 0.00702 -0.00028 0.08236 0.08182 -1.91116 D10 2.63258 0.00013 0.00110 -0.00860 -0.00748 2.62509 D11 0.55794 -0.00112 0.00251 -0.01455 -0.01150 0.54644 D12 -1.56538 -0.00376 0.00049 -0.03671 -0.03548 -1.60086 D13 -0.58827 -0.00208 -0.00470 -0.05993 -0.06427 -0.65255 D14 -2.66291 -0.00333 -0.00328 -0.06588 -0.06829 -2.73120 D15 1.49695 -0.00597 -0.00530 -0.08804 -0.09227 1.40469 D16 -3.10277 -0.00042 0.00275 0.02062 0.02415 -3.07862 D17 -1.06307 -0.00282 -0.00122 -0.00864 -0.00899 -1.07205 D18 1.06048 -0.00214 0.00086 0.01572 0.01771 1.07819 D19 -1.01670 0.00334 0.00221 0.04187 0.04377 -0.97293 D20 1.02300 0.00094 -0.00176 0.01261 0.01064 1.03364 D21 -3.13664 0.00162 0.00032 0.03698 0.03733 -3.09931 D22 1.06259 -0.00133 0.00112 -0.00732 -0.00580 1.05679 D23 3.10229 -0.00373 -0.00285 -0.03658 -0.03894 3.06336 D24 -1.05734 -0.00305 -0.00077 -0.01221 -0.01224 -1.06958 D25 2.62665 -0.00071 0.00058 0.00909 0.00961 2.63625 D26 -0.51149 -0.00282 0.00074 -0.01246 -0.01087 -0.52236 D27 0.49845 0.00042 -0.00179 0.01717 0.01557 0.51401 D28 -2.63969 -0.00169 -0.00163 -0.00439 -0.00491 -2.64460 D29 -1.53448 0.00089 0.00262 0.03040 0.03278 -1.50170 D30 1.61057 -0.00122 0.00277 0.00885 0.01230 1.62287 D31 3.11599 0.00221 -0.00171 0.02583 0.02427 3.14026 D32 0.05622 -0.00054 0.00409 -0.00818 -0.00371 0.05251 D33 -0.02207 0.00008 -0.00154 0.00395 0.00225 -0.01982 D34 -3.08184 -0.00267 0.00425 -0.03005 -0.02574 -3.10758 D35 1.60001 0.00200 -0.00807 -0.01494 -0.02365 1.57636 D36 -1.45919 -0.00098 -0.00220 -0.05033 -0.05254 -1.51173 Item Value Threshold Converged? Maximum Force 0.059598 0.000450 NO RMS Force 0.010022 0.000300 NO Maximum Displacement 0.174890 0.001800 NO RMS Displacement 0.054779 0.001200 NO Predicted change in Energy=-1.680641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026010 0.290740 -0.149383 2 1 0 0.124651 0.592998 0.873877 3 1 0 0.944205 0.265842 -0.711079 4 6 0 -1.154488 0.158151 -0.731148 5 1 0 -1.215971 0.009532 -1.791512 6 6 0 -2.446882 0.029646 0.074420 7 1 0 -3.279716 0.440908 -0.488310 8 1 0 -2.353585 0.584037 1.001044 9 6 0 -2.858773 -1.466987 0.392277 10 1 0 -3.815171 -1.429609 0.905891 11 1 0 -3.021216 -1.970196 -0.558417 12 6 0 -1.911425 -2.343095 1.242499 13 1 0 -2.411815 -3.107971 1.815925 14 6 0 -0.599054 -2.182665 1.251094 15 1 0 0.103027 -2.758800 1.820474 16 1 0 -0.341356 -1.283224 0.589473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071519 0.000000 3 H 1.076664 1.814053 0.000000 4 C 1.322726 2.097951 2.101550 0.000000 5 H 2.078024 3.040066 2.428866 1.072492 0.000000 6 C 2.496688 2.751233 3.488878 1.528311 2.235453 7 H 3.326446 3.669932 4.233413 2.157665 2.478602 8 H 2.659319 2.481513 3.729348 2.149349 3.069624 9 C 3.421253 3.657362 4.322353 2.609166 3.106097 10 H 4.339110 4.428789 5.304792 3.504300 4.012849 11 H 3.816376 4.303245 4.554969 2.836260 2.949366 12 C 3.553601 3.591954 4.333318 3.274824 3.901760 13 H 4.621327 4.584570 5.388064 4.328511 4.915533 14 C 2.910287 2.893155 3.496707 3.117244 3.800495 15 H 3.631249 3.482968 4.032965 4.074399 4.738129 16 H 1.777140 1.954036 2.396603 2.117259 2.846974 6 7 8 9 10 6 C 0.000000 7 H 1.086008 0.000000 8 H 1.083829 1.759653 0.000000 9 C 1.584486 2.143056 2.198297 0.000000 10 H 2.166330 2.393605 2.489992 1.086230 0.000000 11 H 2.174789 2.425935 3.066228 1.087854 1.751227 12 C 2.698337 3.552266 2.970169 1.545287 2.138226 13 H 3.588691 4.319408 3.781315 2.217966 2.369487 14 C 3.113414 4.134563 3.285657 2.521129 3.321095 15 H 4.162472 5.197265 4.228589 3.532816 4.237392 16 H 2.534195 3.573263 2.775810 2.531807 3.491267 11 12 13 14 15 11 H 0.000000 12 C 2.148020 0.000000 13 H 2.702481 1.079000 0.000000 14 C 3.030898 1.322169 2.112185 0.000000 15 H 4.005236 2.136559 2.538970 1.071935 0.000000 16 H 2.995202 2.003719 3.020048 1.145926 1.972351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.776151 0.914523 0.121435 2 1 0 -1.561057 1.203970 1.130448 3 1 0 -2.386206 1.606100 -0.434227 4 6 0 -1.488310 -0.291591 -0.339042 5 1 0 -1.856361 -0.601456 -1.297563 6 6 0 -0.494096 -1.213885 0.365691 7 1 0 -0.760293 -2.252238 0.191403 8 1 0 -0.521160 -1.028705 1.433241 9 6 0 0.994563 -1.072897 -0.158344 10 1 0 1.586732 -1.816492 0.367296 11 1 0 0.997023 -1.342850 -1.212168 12 6 0 1.718632 0.284123 -0.009576 13 1 0 2.790316 0.205357 0.088045 14 6 0 1.082196 1.442977 -0.021262 15 1 0 1.532258 2.410708 0.078663 16 1 0 -0.042249 1.236106 -0.098554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9549956 3.0539328 2.0484775 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 224.2620144590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.648653752 A.U. after 13 cycles Convg = 0.2178D-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 -0.000014952 0.041076641 -0.023559819 2 1 -0.000567763 -0.006444211 0.003942728 3 1 -0.002073154 -0.000274537 -0.000289492 4 6 -0.001603710 -0.002759860 0.008311140 5 1 -0.001034247 -0.004293470 -0.001128157 6 6 0.001614378 -0.006243026 -0.000563225 7 1 0.002066463 0.002680810 0.000978770 8 1 -0.000496917 -0.001489793 0.000457850 9 6 0.006052515 -0.000204335 0.000641477 10 1 0.000051543 0.000929725 -0.002311534 11 1 -0.001854570 -0.000000500 0.001122390 12 6 -0.001622280 0.001424379 0.001766763 13 1 0.001517258 -0.000250728 -0.001255867 14 6 -0.016166813 0.040112001 -0.027996682 15 1 -0.000704181 0.000585060 -0.001850935 16 1 0.014836431 -0.064848156 0.041734593 ------------------------------------------------------------------- Cartesian Forces: Max 0.064848156 RMS 0.015374867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042056048 RMS 0.006188394 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.35D+00 RLast= 4.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00399 0.00448 0.00779 0.01218 0.01655 Eigenvalues --- 0.02075 0.02237 0.03369 0.04207 0.05222 Eigenvalues --- 0.05318 0.06076 0.06563 0.08088 0.09446 Eigenvalues --- 0.09637 0.10217 0.10916 0.11469 0.12694 Eigenvalues --- 0.14215 0.15890 0.15980 0.16426 0.19518 Eigenvalues --- 0.20315 0.22697 0.27327 0.28123 0.28566 Eigenvalues --- 0.29281 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37293 0.37681 Eigenvalues --- 0.51960 0.615851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.57827640D-02. Quartic linear search produced a step of 1.07801. Iteration 1 RMS(Cart)= 0.06180650 RMS(Int)= 0.03493946 Iteration 2 RMS(Cart)= 0.02689047 RMS(Int)= 0.01050442 Iteration 3 RMS(Cart)= 0.01390073 RMS(Int)= 0.00163727 Iteration 4 RMS(Cart)= 0.00005521 RMS(Int)= 0.00163663 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00163663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02488 0.00190 0.02002 -0.00265 0.01737 2.04224 R2 2.03460 -0.00161 0.00667 -0.01046 -0.00379 2.03081 R3 2.49959 -0.00150 -0.00267 -0.01200 -0.01400 2.48559 R4 3.35831 0.02993 0.29793 0.20074 0.49787 3.85618 R5 2.02672 0.00177 0.00189 0.00845 0.01034 2.03706 R6 2.88809 -0.00369 0.01908 -0.03826 -0.01693 2.87116 R7 2.05226 -0.00108 0.00037 -0.00127 -0.00090 2.05136 R8 2.04814 -0.00041 0.00068 0.00129 0.00197 2.05011 R9 2.99424 -0.00528 -0.02370 -0.00944 -0.03273 2.96151 R10 2.05268 -0.00111 0.00025 -0.00129 -0.00103 2.05164 R11 2.05575 -0.00070 0.00276 -0.00040 0.00236 2.05810 R12 2.92017 -0.00679 -0.04744 -0.01288 -0.06045 2.85972 R13 2.03902 -0.00119 0.00495 -0.00661 -0.00167 2.03735 R14 2.49854 -0.00413 0.04057 -0.04755 -0.00842 2.49011 R15 2.02566 -0.00176 -0.02213 0.00546 -0.01667 2.00899 R16 2.16549 -0.04206 -0.12232 -0.10626 -0.22975 1.93574 A1 2.01111 0.00113 -0.01880 0.01788 -0.00418 2.00693 A2 2.12993 -0.00139 -0.02180 0.02161 -0.00665 2.12328 A3 1.44228 -0.00323 0.00784 -0.04165 -0.03102 1.41125 A4 2.12862 0.00110 0.05276 -0.02451 0.02429 2.15291 A5 1.95272 0.00285 -0.00722 0.02931 0.02210 1.97483 A6 1.48026 -0.00446 -0.06407 -0.06090 -0.12405 1.35621 A7 2.09428 0.00004 -0.02875 0.02272 -0.00797 2.08631 A8 2.13094 0.00309 0.07913 -0.01492 0.06636 2.19730 A9 2.04993 -0.00307 -0.05603 0.00012 -0.05734 1.99258 A10 1.92147 -0.00198 0.02989 -0.04922 -0.02037 1.90110 A11 1.91223 0.00005 0.00615 0.00927 0.01536 1.92759 A12 1.98776 0.00246 0.04079 -0.00635 0.03696 2.02471 A13 1.89158 -0.00021 -0.01412 -0.00116 -0.01598 1.87561 A14 1.83619 0.00051 -0.06051 0.05381 -0.00692 1.82927 A15 1.91136 -0.00093 -0.00503 -0.00528 -0.01336 1.89800 A16 1.86631 -0.00073 -0.00419 -0.01206 -0.01478 1.85154 A17 1.87594 0.00178 0.01764 0.00146 0.01891 1.89485 A18 2.07891 -0.00304 -0.02908 0.00181 -0.02811 2.05080 A19 1.87304 -0.00128 -0.03663 0.00477 -0.03222 1.84082 A20 1.87458 0.00236 0.02310 0.00391 0.02571 1.90029 A21 1.88612 0.00093 0.02530 0.00055 0.02748 1.91359 A22 1.99324 0.00251 -0.06173 0.05557 -0.00532 1.98793 A23 2.14516 -0.00306 0.00712 -0.02940 -0.02421 2.12095 A24 2.14465 0.00053 0.05447 -0.02595 0.02939 2.17404 A25 2.19981 -0.00256 0.00375 -0.01419 -0.00934 2.19047 A26 1.89094 0.00610 0.01403 0.02804 0.03852 1.92946 A27 2.19107 -0.00346 -0.01579 -0.01317 -0.02787 2.16320 A28 2.94998 -0.00217 0.01720 -0.00353 0.01445 2.96443 D1 2.96959 0.00458 0.04324 0.08054 0.12429 3.09388 D2 -0.31143 0.00479 -0.02063 0.14884 0.12923 -0.18219 D3 0.01246 -0.00120 -0.02378 -0.02248 -0.04654 -0.03407 D4 3.01464 -0.00099 -0.08765 0.04582 -0.04160 2.97304 D5 -1.95297 -0.00193 0.01420 -0.01452 0.00305 -1.94992 D6 1.04921 -0.00171 -0.04967 0.05378 0.00799 1.05720 D7 0.24055 0.00212 0.07747 0.07597 0.15578 0.39633 D8 2.23515 0.00221 0.05988 0.08049 0.13973 2.37487 D9 -1.91116 0.00197 0.08820 0.03269 0.11908 -1.79208 D10 2.62509 -0.00303 -0.00807 -0.13928 -0.14727 2.47782 D11 0.54644 -0.00159 -0.01239 -0.11354 -0.12463 0.42182 D12 -1.60086 -0.00216 -0.03824 -0.10917 -0.14675 -1.74761 D13 -0.65255 -0.00260 -0.06929 -0.07086 -0.13943 -0.79198 D14 -2.73120 -0.00116 -0.07362 -0.04512 -0.11678 -2.84798 D15 1.40469 -0.00173 -0.09946 -0.04075 -0.13891 1.26578 D16 -3.07862 0.00106 0.02603 0.02458 0.05230 -3.02632 D17 -1.07205 0.00008 -0.00969 0.02489 0.01686 -1.05519 D18 1.07819 0.00065 0.01909 0.02825 0.04956 1.12775 D19 -0.97293 0.00038 0.04718 -0.00361 0.04363 -0.92930 D20 1.03364 -0.00060 0.01146 -0.00330 0.00819 1.04183 D21 -3.09931 -0.00003 0.04024 0.00005 0.04088 -3.05842 D22 1.05679 -0.00005 -0.00626 0.02101 0.01546 1.07225 D23 3.06336 -0.00103 -0.04197 0.02132 -0.01998 3.04338 D24 -1.06958 -0.00045 -0.01320 0.02468 0.01271 -1.05687 D25 2.63625 -0.00053 0.01036 0.01074 0.02154 2.65779 D26 -0.52236 -0.00110 -0.01172 0.02464 0.01472 -0.50765 D27 0.51401 0.00062 0.01678 0.02241 0.03994 0.55396 D28 -2.64460 0.00005 -0.00530 0.03630 0.03312 -2.61148 D29 -1.50170 0.00045 0.03534 0.01458 0.04990 -1.45180 D30 1.62287 -0.00013 0.01326 0.02847 0.04308 1.66595 D31 3.14026 0.00053 0.02617 -0.01576 0.01070 -3.13222 D32 0.05251 -0.00100 -0.00400 -0.02905 -0.03211 0.02040 D33 -0.01982 -0.00008 0.00242 0.00010 0.00272 -0.01710 D34 -3.10758 -0.00161 -0.02775 -0.01319 -0.04009 3.13552 D35 1.57636 0.00024 -0.02549 -0.04186 -0.06845 1.50791 D36 -1.51173 -0.00131 -0.05663 -0.05502 -0.11113 -1.62286 Item Value Threshold Converged? Maximum Force 0.042056 0.000450 NO RMS Force 0.006188 0.000300 NO Maximum Displacement 0.228970 0.001800 NO RMS Displacement 0.076512 0.001200 NO Predicted change in Energy=-1.851024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065190 0.411906 -0.215587 2 1 0 0.207965 0.695642 0.817390 3 1 0 0.963468 0.373933 -0.804266 4 6 0 -1.129089 0.150858 -0.700988 5 1 0 -1.237467 -0.085882 -1.747037 6 6 0 -2.403344 -0.015303 0.109630 7 1 0 -3.228430 0.432084 -0.435768 8 1 0 -2.319725 0.504967 1.057931 9 6 0 -2.856659 -1.490416 0.382672 10 1 0 -3.828939 -1.422667 0.860991 11 1 0 -3.036622 -1.980454 -0.573161 12 6 0 -1.951116 -2.353492 1.234236 13 1 0 -2.468542 -3.131436 1.772207 14 6 0 -0.648049 -2.160577 1.268363 15 1 0 0.046057 -2.732039 1.835685 16 1 0 -0.386258 -1.367818 0.674824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080709 0.000000 3 H 1.074657 1.817704 0.000000 4 C 1.315319 2.095227 2.106947 0.000000 5 H 2.071243 3.045708 2.438106 1.077966 0.000000 6 C 2.526249 2.797374 3.510289 1.519354 2.193505 7 H 3.301034 3.667244 4.208466 2.134634 2.439601 8 H 2.705241 2.546258 3.776811 2.153324 3.064022 9 C 3.537506 3.789426 4.413388 2.617747 3.021616 10 H 4.437220 4.559137 5.382195 3.493558 3.912101 11 H 3.933508 4.429725 4.647286 2.863130 2.864324 12 C 3.716840 3.759336 4.482090 3.269952 3.813048 13 H 4.788151 4.766748 5.541165 4.322532 4.814148 14 C 3.054257 3.015647 3.649181 3.074489 3.707346 15 H 3.753994 3.579404 4.178282 4.015816 4.635243 16 H 2.040602 2.152044 2.653896 2.179687 2.869378 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.084873 1.749913 0.000000 9 C 1.567165 2.122278 2.173896 0.000000 10 H 2.139519 2.341430 2.456071 1.085682 0.000000 11 H 2.174641 2.424047 3.058058 1.089101 1.730804 12 C 2.633700 3.489968 2.887515 1.513298 2.128842 13 H 3.532520 4.260429 3.708876 2.185037 2.366619 14 C 3.004318 4.035384 3.153396 2.472150 3.290673 15 H 4.044686 5.088560 4.084119 3.475433 4.204769 16 H 2.493467 3.542739 2.718894 2.490635 3.448147 11 12 13 14 15 11 H 0.000000 12 C 2.141066 0.000000 13 H 2.673617 1.078119 0.000000 14 C 3.021414 1.317712 2.123822 0.000000 15 H 3.983759 2.119844 2.546911 1.063111 0.000000 16 H 2.992861 1.932168 2.941173 1.024349 1.842714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.968102 0.770930 0.101333 2 1 0 -1.781250 1.136135 1.101154 3 1 0 -2.611263 1.391202 -0.495739 4 6 0 -1.449648 -0.358683 -0.329067 5 1 0 -1.694055 -0.713099 -1.317331 6 6 0 -0.379328 -1.173738 0.377003 7 1 0 -0.598917 -2.229119 0.249196 8 1 0 -0.386027 -0.966412 1.441859 9 6 0 1.082534 -1.000775 -0.160630 10 1 0 1.686042 -1.732048 0.368260 11 1 0 1.106013 -1.306003 -1.205822 12 6 0 1.724350 0.361823 -0.014109 13 1 0 2.799750 0.332767 0.056681 14 6 0 1.004216 1.465323 -0.006519 15 1 0 1.388148 2.452526 0.084214 16 1 0 0.007426 1.244774 -0.090537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2052670 2.9176369 2.0260417 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 224.8441249996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.665392996 A.U. after 13 cycles Convg = 0.5901D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765234 0.020302290 0.001147376 2 1 -0.000879061 -0.004164771 -0.002762283 3 1 -0.003168209 0.003163031 -0.003305157 4 6 -0.004885461 -0.010130319 -0.007278528 5 1 0.001702310 -0.001005158 0.000531047 6 6 -0.001802970 0.004372658 0.003442096 7 1 0.001396071 0.003683541 -0.000086870 8 1 0.001321925 -0.001179277 0.000081241 9 6 -0.004132714 0.004292064 -0.006862742 10 1 0.000151681 0.000112289 0.000888062 11 1 0.001472170 -0.000288773 0.000425061 12 6 -0.003363404 -0.005836539 0.004176128 13 1 0.005168769 -0.000950071 0.000991666 14 6 -0.032060793 -0.021803751 0.015116029 15 1 0.003522255 -0.003231914 0.002501564 16 1 0.033792199 0.012664702 -0.009004690 ------------------------------------------------------------------- Cartesian Forces: Max 0.033792199 RMS 0.009164520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034410482 RMS 0.004710014 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.04D-01 RLast= 7.65D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00386 0.00458 0.00768 0.01236 0.01663 Eigenvalues --- 0.02048 0.02089 0.03352 0.03930 0.05137 Eigenvalues --- 0.05240 0.05956 0.06337 0.07803 0.09385 Eigenvalues --- 0.09851 0.10004 0.10715 0.11624 0.13030 Eigenvalues --- 0.14018 0.15926 0.16007 0.16427 0.19606 Eigenvalues --- 0.20163 0.22746 0.27506 0.28248 0.28591 Eigenvalues --- 0.37188 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37281 0.37456 0.42396 Eigenvalues --- 0.52161 0.615421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.18297646D-03. Quartic linear search produced a step of -0.01182. Iteration 1 RMS(Cart)= 0.04950745 RMS(Int)= 0.00183458 Iteration 2 RMS(Cart)= 0.00136908 RMS(Int)= 0.00038306 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00038306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04224 -0.00385 -0.00021 -0.00491 -0.00511 2.03713 R2 2.03081 -0.00095 0.00004 -0.00126 -0.00121 2.02960 R3 2.48559 0.00591 0.00017 0.00605 0.00630 2.49190 R4 3.85618 0.01102 -0.00589 0.17079 0.16486 4.02103 R5 2.03706 -0.00047 -0.00012 0.00005 -0.00007 2.03699 R6 2.87116 0.00276 0.00020 0.00372 0.00381 2.87498 R7 2.05136 0.00050 0.00001 0.00180 0.00181 2.05317 R8 2.05011 -0.00039 -0.00002 -0.00017 -0.00019 2.04992 R9 2.96151 0.00475 0.00039 0.00481 0.00531 2.96682 R10 2.05164 0.00026 0.00001 0.00120 0.00122 2.05286 R11 2.05810 -0.00049 -0.00003 0.00008 0.00005 2.05815 R12 2.85972 0.00925 0.00071 0.01628 0.01700 2.87671 R13 2.03735 -0.00130 0.00002 -0.00211 -0.00209 2.03526 R14 2.49011 -0.00102 0.00010 0.00623 0.00632 2.49643 R15 2.00899 0.00537 0.00020 0.00827 0.00847 2.01746 R16 1.93574 0.03441 0.00272 0.06213 0.06484 2.00058 A1 2.00693 0.00203 0.00005 0.00646 0.00614 2.01307 A2 2.12328 -0.00018 0.00008 0.00246 0.00130 2.12458 A3 1.41125 -0.00010 0.00037 -0.01001 -0.00936 1.40189 A4 2.15291 -0.00185 -0.00029 -0.00823 -0.00831 2.14459 A5 1.97483 0.00360 -0.00026 0.03130 0.03079 2.00562 A6 1.35621 -0.00357 0.00147 -0.06565 -0.06404 1.29217 A7 2.08631 -0.00050 0.00009 -0.00016 -0.00022 2.08610 A8 2.19730 -0.00167 -0.00078 0.00006 -0.00170 2.19561 A9 1.99258 0.00239 0.00068 0.00620 0.00667 1.99925 A10 1.90110 -0.00374 0.00024 -0.00709 -0.00643 1.89467 A11 1.92759 -0.00073 -0.00018 -0.00142 -0.00171 1.92588 A12 2.02471 0.00400 -0.00044 0.00224 0.00124 2.02595 A13 1.87561 0.00024 0.00019 -0.00418 -0.00407 1.87154 A14 1.82927 0.00114 0.00008 0.01228 0.01231 1.84158 A15 1.89800 -0.00106 0.00016 -0.00179 -0.00123 1.89677 A16 1.85154 -0.00071 0.00017 0.00005 0.00012 1.85165 A17 1.89485 -0.00138 -0.00022 0.00337 0.00322 1.89806 A18 2.05080 0.00417 0.00033 -0.00749 -0.00714 2.04366 A19 1.84082 0.00110 0.00038 0.00346 0.00384 1.84467 A20 1.90029 -0.00242 -0.00030 -0.00067 -0.00071 1.89958 A21 1.91359 -0.00099 -0.00032 0.00231 0.00170 1.91530 A22 1.98793 0.00618 0.00006 0.02190 0.02224 2.01017 A23 2.12095 -0.00183 0.00029 -0.00945 -0.00981 2.11114 A24 2.17404 -0.00434 -0.00035 -0.01213 -0.01220 2.16184 A25 2.19047 0.00101 0.00011 -0.00031 -0.00003 2.19044 A26 1.92946 -0.00215 -0.00046 0.00695 0.00571 1.93517 A27 2.16320 0.00115 0.00033 -0.00632 -0.00581 2.15739 A28 2.96443 -0.00317 -0.00017 -0.00086 -0.00206 2.96238 D1 3.09388 0.00145 -0.00147 0.05207 0.05067 -3.13864 D2 -0.18219 0.00381 -0.00153 0.11105 0.10936 -0.07283 D3 -0.03407 0.00089 0.00055 -0.01266 -0.01189 -0.04597 D4 2.97304 0.00326 0.00049 0.04633 0.04680 3.01984 D5 -1.94992 -0.00119 -0.00004 -0.00931 -0.01037 -1.96029 D6 1.05720 0.00117 -0.00009 0.04967 0.04833 1.10552 D7 0.39633 0.00080 -0.00184 0.13865 0.13762 0.53395 D8 2.37487 0.00300 -0.00165 0.14200 0.14086 2.51573 D9 -1.79208 -0.00030 -0.00141 0.10905 0.10713 -1.68496 D10 2.47782 -0.00381 0.00174 -0.14403 -0.14242 2.33540 D11 0.42182 -0.00142 0.00147 -0.13385 -0.13267 0.28915 D12 -1.74761 -0.00250 0.00173 -0.13198 -0.13052 -1.87813 D13 -0.79198 -0.00173 0.00165 -0.08820 -0.08671 -0.87869 D14 -2.84798 0.00066 0.00138 -0.07802 -0.07695 -2.92493 D15 1.26578 -0.00042 0.00164 -0.07615 -0.07480 1.19098 D16 -3.02632 0.00137 -0.00062 0.03286 0.03196 -2.99436 D17 -1.05519 0.00166 -0.00020 0.03840 0.03791 -1.01728 D18 1.12775 0.00233 -0.00059 0.03868 0.03750 1.16525 D19 -0.92930 -0.00016 -0.00052 0.03407 0.03347 -0.89583 D20 1.04183 0.00012 -0.00010 0.03960 0.03942 1.08125 D21 -3.05842 0.00080 -0.00048 0.03989 0.03901 -3.01941 D22 1.07225 0.00021 -0.00018 0.03456 0.03435 1.10660 D23 3.04338 0.00049 0.00024 0.04010 0.04030 3.08368 D24 -1.05687 0.00117 -0.00015 0.04038 0.03989 -1.01698 D25 2.65779 0.00005 -0.00025 0.01897 0.01875 2.67654 D26 -0.50765 0.00056 -0.00017 0.03326 0.03300 -0.47465 D27 0.55396 0.00001 -0.00047 0.02472 0.02415 0.57811 D28 -2.61148 0.00052 -0.00039 0.03901 0.03839 -2.57309 D29 -1.45180 0.00057 -0.00059 0.01971 0.01903 -1.43277 D30 1.66595 0.00108 -0.00051 0.03400 0.03327 1.69922 D31 -3.13222 -0.00087 -0.00013 -0.01097 -0.01070 3.14027 D32 0.02040 -0.00078 0.00038 -0.04273 -0.04201 -0.02161 D33 -0.01710 -0.00015 -0.00003 0.00538 0.00531 -0.01179 D34 3.13552 -0.00006 0.00047 -0.02638 -0.02600 3.10951 D35 1.50791 -0.00194 0.00081 -0.09559 -0.09447 1.41344 D36 -1.62286 -0.00186 0.00131 -0.12680 -0.12512 -1.74798 Item Value Threshold Converged? Maximum Force 0.034410 0.000450 NO RMS Force 0.004710 0.000300 NO Maximum Displacement 0.181989 0.001800 NO RMS Displacement 0.049689 0.001200 NO Predicted change in Energy=-5.009338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070487 0.481077 -0.252986 2 1 0 0.221952 0.761766 0.776754 3 1 0 0.955471 0.470237 -0.861424 4 6 0 -1.115230 0.125991 -0.707779 5 1 0 -1.225792 -0.150658 -1.743717 6 6 0 -2.378691 -0.027362 0.125720 7 1 0 -3.196331 0.466860 -0.391651 8 1 0 -2.260184 0.465979 1.084520 9 6 0 -2.867201 -1.498552 0.374272 10 1 0 -3.843087 -1.416410 0.844381 11 1 0 -3.043302 -1.976346 -0.588484 12 6 0 -1.980318 -2.387518 1.234823 13 1 0 -2.492270 -3.180142 1.754064 14 6 0 -0.677604 -2.180728 1.308034 15 1 0 0.009956 -2.756430 1.887325 16 1 0 -0.389417 -1.368459 0.693272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078004 0.000000 3 H 1.074016 1.818424 0.000000 4 C 1.318654 2.096689 2.104737 0.000000 5 H 2.074055 3.046515 2.433487 1.077927 0.000000 6 C 2.529902 2.794622 3.512648 1.521372 2.199813 7 H 3.269791 3.624473 4.178297 2.132395 2.468286 8 H 2.687225 2.518572 3.758610 2.153798 3.073944 9 C 3.597554 3.848882 4.473913 2.622856 2.999487 10 H 4.485614 4.612327 5.430964 3.497056 3.892379 11 H 3.980850 4.474709 4.695791 2.855086 2.823304 12 C 3.827298 3.870118 4.602160 3.292386 3.800599 13 H 4.899030 4.884749 5.661533 4.345966 4.797521 14 C 3.175158 3.122456 3.794879 3.094507 3.706060 15 H 3.881501 3.695405 4.342926 4.038436 4.636981 16 H 2.127839 2.217792 2.758008 2.173276 2.849821 6 7 8 9 10 6 C 0.000000 7 H 1.086492 0.000000 8 H 1.084770 1.747986 0.000000 9 C 1.569974 2.134903 2.175386 0.000000 10 H 2.142517 2.343667 2.471161 1.086326 0.000000 11 H 2.179526 2.455894 3.062216 1.089127 1.733864 12 C 2.638019 3.503082 2.871126 1.522291 2.136681 13 H 3.550270 4.289571 3.714344 2.207293 2.400620 14 C 2.988067 4.030216 3.091856 2.476208 3.289291 15 H 4.031960 5.085628 4.022680 3.485631 4.210621 16 H 2.465333 3.524801 2.649152 2.501619 3.457306 11 12 13 14 15 11 H 0.000000 12 C 2.150220 0.000000 13 H 2.690779 1.077013 0.000000 14 C 3.038927 1.321054 2.119146 0.000000 15 H 4.007562 2.126745 2.541343 1.067591 0.000000 16 H 3.009241 1.965381 2.971441 1.058662 1.873960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046108 0.739395 0.097113 2 1 0 -1.865135 1.122342 1.088422 3 1 0 -2.712831 1.325476 -0.507453 4 6 0 -1.442454 -0.345071 -0.348292 5 1 0 -1.647828 -0.695164 -1.346882 6 6 0 -0.376645 -1.138317 0.392913 7 1 0 -0.620823 -2.194715 0.323161 8 1 0 -0.376362 -0.877412 1.445839 9 6 0 1.087913 -1.008584 -0.157594 10 1 0 1.678395 -1.744166 0.381252 11 1 0 1.099925 -1.326874 -1.199104 12 6 0 1.759424 0.351419 -0.027848 13 1 0 2.835066 0.328415 0.021387 14 6 0 1.044491 1.461740 0.007395 15 1 0 1.438121 2.450010 0.097554 16 1 0 0.011748 1.248600 -0.086300 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3008200 2.7967221 1.9866917 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 223.6613676700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.671463484 A.U. after 11 cycles Convg = 0.8365D-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 -0.002244946 0.009007975 -0.000133142 2 1 -0.000962493 -0.000644386 -0.001849488 3 1 -0.002611282 0.003111981 -0.002899434 4 6 -0.002583051 -0.004507195 -0.004028936 5 1 0.001082927 -0.000479101 0.000617792 6 6 -0.000249322 0.001082899 0.002909182 7 1 0.001217974 0.001873444 -0.000200381 8 1 0.001538614 -0.001157578 -0.000134430 9 6 -0.003048078 0.002527752 -0.004563143 10 1 0.000540048 -0.000445522 0.000647002 11 1 0.001260989 -0.000163665 0.000612015 12 6 0.002014302 0.000573398 0.002011380 13 1 0.002701690 -0.000163753 0.000580336 14 6 -0.024295662 -0.002477451 -0.003288000 15 1 0.001330113 -0.001230421 0.000586634 16 1 0.024308177 -0.006908376 0.009132612 ------------------------------------------------------------------- Cartesian Forces: Max 0.024308177 RMS 0.005714936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008804391 RMS 0.001784014 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.21D+00 RLast= 4.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00336 0.00458 0.00791 0.01211 0.01605 Eigenvalues --- 0.01762 0.02078 0.03262 0.03774 0.05049 Eigenvalues --- 0.05226 0.05910 0.05982 0.07798 0.09346 Eigenvalues --- 0.09826 0.09926 0.10662 0.11644 0.13188 Eigenvalues --- 0.13859 0.15920 0.16011 0.16348 0.19122 Eigenvalues --- 0.19731 0.23003 0.27527 0.28228 0.28462 Eigenvalues --- 0.37116 0.37214 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37266 0.37531 0.45295 Eigenvalues --- 0.51574 0.625331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.98012490D-03. Quartic linear search produced a step of 1.18357. Iteration 1 RMS(Cart)= 0.07663187 RMS(Int)= 0.04503154 Iteration 2 RMS(Cart)= 0.02697677 RMS(Int)= 0.00231906 Iteration 3 RMS(Cart)= 0.00069395 RMS(Int)= 0.00188483 Iteration 4 RMS(Cart)= 0.00000702 RMS(Int)= 0.00188483 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03713 -0.00207 -0.00605 -0.00019 -0.00624 2.03090 R2 2.02960 -0.00054 -0.00143 -0.00063 -0.00207 2.02753 R3 2.49190 0.00146 0.00746 -0.00418 0.00298 2.49488 R4 4.02103 0.00880 0.19512 0.15291 0.34848 4.36951 R5 2.03699 -0.00058 -0.00009 -0.00091 -0.00099 2.03599 R6 2.87498 -0.00048 0.00451 -0.00877 -0.00533 2.86964 R7 2.05317 0.00003 0.00215 -0.00039 0.00176 2.05493 R8 2.04992 -0.00048 -0.00023 -0.00141 -0.00164 2.04828 R9 2.96682 0.00025 0.00628 -0.01624 -0.01020 2.95662 R10 2.05286 -0.00024 0.00144 -0.00144 0.00000 2.05286 R11 2.05815 -0.00067 0.00006 -0.00185 -0.00180 2.05636 R12 2.87671 0.00269 0.02012 -0.01091 0.00914 2.88586 R13 2.03526 -0.00088 -0.00247 -0.00191 -0.00439 2.03088 R14 2.49643 -0.00479 0.00747 -0.00793 0.00013 2.49656 R15 2.01746 0.00184 0.01002 -0.00329 0.00673 2.02418 R16 2.00058 0.00455 0.07675 -0.06035 0.01706 2.01764 A1 2.01307 0.00164 0.00727 0.01533 0.02095 2.03403 A2 2.12458 -0.00008 0.00154 -0.01233 -0.01346 2.11111 A3 1.40189 0.00042 -0.01108 0.01920 0.00643 1.40832 A4 2.14459 -0.00148 -0.00984 -0.00135 -0.00905 2.13554 A5 2.00562 0.00248 0.03644 0.04392 0.07944 2.08506 A6 1.29217 -0.00100 -0.07580 -0.03037 -0.10381 1.18836 A7 2.08610 0.00049 -0.00026 0.00471 0.00259 2.08868 A8 2.19561 -0.00263 -0.00201 -0.00879 -0.01296 2.18264 A9 1.99925 0.00222 0.00789 0.00614 0.01230 2.01156 A10 1.89467 -0.00226 -0.00761 -0.00541 -0.01046 1.88421 A11 1.92588 -0.00088 -0.00202 -0.00928 -0.01102 1.91486 A12 2.02595 0.00250 0.00146 0.00464 0.00092 2.02687 A13 1.87154 0.00049 -0.00482 0.00728 0.00173 1.87327 A14 1.84158 0.00066 0.01457 0.00911 0.02385 1.86543 A15 1.89677 -0.00057 -0.00145 -0.00504 -0.00372 1.89306 A16 1.85165 0.00046 0.00014 0.00860 0.00816 1.85981 A17 1.89806 0.00034 0.00381 0.01299 0.01610 1.91416 A18 2.04366 -0.00022 -0.00845 -0.02901 -0.03595 2.00771 A19 1.84467 0.00042 0.00455 0.00603 0.01060 1.85527 A20 1.89958 -0.00102 -0.00084 -0.00314 -0.00332 1.89626 A21 1.91530 0.00008 0.00201 0.00765 0.00810 1.92340 A22 2.01017 0.00249 0.02632 0.00010 0.02653 2.03670 A23 2.11114 0.00036 -0.01162 0.00630 -0.00575 2.10539 A24 2.16184 -0.00285 -0.01444 -0.00641 -0.02075 2.14109 A25 2.19044 0.00015 -0.00003 -0.00366 -0.00417 2.18627 A26 1.93517 -0.00004 0.00675 0.01647 0.02324 1.95840 A27 2.15739 -0.00011 -0.00688 -0.01262 -0.01983 2.13756 A28 2.96238 -0.00390 -0.00244 -0.02192 -0.03161 2.93077 D1 -3.13864 -0.00051 0.05997 -0.01438 0.04497 -3.09367 D2 -0.07283 0.00084 0.12943 0.02093 0.14859 0.07576 D3 -0.04597 0.00177 -0.01408 0.02847 0.01518 -0.03079 D4 3.01984 0.00313 0.05539 0.06378 0.11880 3.13864 D5 -1.96029 -0.00071 -0.01227 -0.00628 -0.02333 -1.98362 D6 1.10552 0.00065 0.05720 0.02903 0.08029 1.18581 D7 0.53395 0.00014 0.16288 0.17253 0.33769 0.87164 D8 2.51573 0.00217 0.16672 0.19846 0.36838 2.88412 D9 -1.68496 0.00000 0.12679 0.18271 0.30708 -1.37788 D10 2.33540 -0.00228 -0.16857 -0.09771 -0.26662 2.06877 D11 0.28915 -0.00105 -0.15702 -0.09803 -0.25655 0.03260 D12 -1.87813 -0.00148 -0.15447 -0.08697 -0.24305 -2.12117 D13 -0.87869 -0.00103 -0.10262 -0.06395 -0.16739 -1.04608 D14 -2.92493 0.00020 -0.09108 -0.06428 -0.15732 -3.08225 D15 1.19098 -0.00024 -0.08853 -0.05321 -0.14381 1.04716 D16 -2.99436 0.00021 0.03783 0.03000 0.06692 -2.92744 D17 -1.01728 0.00108 0.04487 0.04717 0.09106 -0.92622 D18 1.16525 0.00132 0.04438 0.04637 0.08796 1.25321 D19 -0.89583 -0.00065 0.03961 0.03258 0.07175 -0.82408 D20 1.08125 0.00021 0.04666 0.04975 0.09589 1.17713 D21 -3.01941 0.00046 0.04617 0.04896 0.09279 -2.92662 D22 1.10660 -0.00002 0.04066 0.04319 0.08407 1.19067 D23 3.08368 0.00085 0.04770 0.06036 0.10821 -3.09130 D24 -1.01698 0.00109 0.04722 0.05957 0.10512 -0.91186 D25 2.67654 -0.00049 0.02220 -0.02082 0.00293 2.67947 D26 -0.47465 -0.00021 0.03905 -0.02231 0.01730 -0.45736 D27 0.57811 -0.00014 0.02858 -0.00958 0.01895 0.59706 D28 -2.57309 0.00014 0.04544 -0.01107 0.03332 -2.53977 D29 -1.43277 -0.00012 0.02252 -0.01921 0.00366 -1.42911 D30 1.69922 0.00016 0.03938 -0.02071 0.01803 1.71725 D31 3.14027 -0.00076 -0.01266 -0.00736 -0.01784 3.12243 D32 -0.02161 -0.00064 -0.04972 0.00285 -0.04363 -0.06525 D33 -0.01179 -0.00043 0.00629 -0.00894 -0.00232 -0.01411 D34 3.10951 -0.00031 -0.03078 0.00126 -0.02811 3.08140 D35 1.41344 -0.00216 -0.11181 -0.19208 -0.30269 1.11075 D36 -1.74798 -0.00204 -0.14809 -0.18199 -0.32746 -2.07544 Item Value Threshold Converged? Maximum Force 0.008804 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.359265 0.001800 NO RMS Displacement 0.095779 0.001200 NO Predicted change in Energy=-4.994048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064256 0.589151 -0.320560 2 1 0 0.215964 0.894551 0.698608 3 1 0 0.912486 0.660352 -0.973707 4 6 0 -1.086788 0.073641 -0.710889 5 1 0 -1.201732 -0.266512 -1.726703 6 6 0 -2.322852 -0.060392 0.160991 7 1 0 -3.117668 0.527859 -0.291465 8 1 0 -2.126908 0.360755 1.140321 9 6 0 -2.880549 -1.510232 0.347628 10 1 0 -3.864032 -1.408115 0.797554 11 1 0 -3.036386 -1.970936 -0.625817 12 6 0 -2.031128 -2.420471 1.231977 13 1 0 -2.543899 -3.219105 1.736175 14 6 0 -0.732612 -2.213556 1.360049 15 1 0 -0.071312 -2.793467 1.971401 16 1 0 -0.388400 -1.414216 0.741559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074704 0.000000 3 H 1.072923 1.826645 0.000000 4 C 1.320231 2.087520 2.100095 0.000000 5 H 2.076565 3.039747 2.428168 1.077401 0.000000 6 C 2.520333 2.765236 3.503487 1.518550 2.205172 7 H 3.182647 3.496828 4.089639 2.122900 2.522249 8 H 2.643395 2.443173 3.714403 2.142723 3.077213 9 C 3.677739 3.936313 4.565575 2.616618 2.944167 10 H 4.546504 4.685982 5.498277 3.490571 3.842262 11 H 4.032518 4.532427 4.757971 2.826386 2.735501 12 C 3.982315 4.040207 4.798060 3.299561 3.752496 13 H 5.053261 5.061181 5.860055 4.353558 4.744549 14 C 3.363720 3.316268 4.051187 3.105720 3.679551 15 H 4.088223 3.912033 4.644393 4.055389 4.619451 16 H 2.312245 2.386945 2.989695 2.193415 2.840960 6 7 8 9 10 6 C 0.000000 7 H 1.087422 0.000000 8 H 1.083903 1.749154 0.000000 9 C 1.564576 2.149065 2.167240 0.000000 10 H 2.144017 2.343292 2.502797 1.086324 0.000000 11 H 2.185950 2.522374 3.063197 1.088177 1.740043 12 C 2.608082 3.492005 2.784385 1.527130 2.138487 13 H 3.536600 4.298869 3.652988 2.227475 2.429701 14 C 2.933040 3.991409 2.935885 2.476549 3.281909 15 H 3.977024 5.043020 3.855553 3.489290 4.204979 16 H 2.431461 3.505381 2.516335 2.524917 3.476088 11 12 13 14 15 11 H 0.000000 12 C 2.159635 0.000000 13 H 2.716520 1.074693 0.000000 14 C 3.051213 1.321121 2.105554 0.000000 15 H 4.026632 2.127617 2.519957 1.071152 0.000000 16 H 3.031745 1.987866 2.982123 1.067687 1.874937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164947 0.674727 -0.087412 2 1 0 2.011064 1.065834 -1.076524 3 1 0 2.898411 1.173214 0.516497 4 6 0 1.420770 -0.312457 0.375924 5 1 0 1.563110 -0.658923 1.386119 6 6 0 0.364543 -1.057025 -0.421568 7 1 0 0.659276 -2.102415 -0.474299 8 1 0 0.337699 -0.677540 -1.436514 9 6 0 -1.088069 -1.023240 0.158668 10 1 0 -1.658355 -1.766781 -0.390897 11 1 0 -1.076082 -1.352729 1.195694 12 6 0 -1.799705 0.322827 0.041177 13 1 0 -2.873532 0.299669 0.004799 14 6 0 -1.108163 1.446995 -0.016915 15 1 0 -1.528500 2.427208 -0.116235 16 1 0 -0.059029 1.281505 0.092111 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5527011 2.6369523 1.9468030 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 222.9690412658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.677577923 A.U. after 13 cycles Convg = 0.8479D-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 -0.004506869 -0.002317180 -0.000494944 2 1 0.000319494 0.003343069 -0.000768781 3 1 -0.000939546 0.001312567 -0.001100043 4 6 -0.001842114 0.003421057 -0.003828083 5 1 0.000179085 -0.000115271 0.000230432 6 6 0.000243982 -0.001961318 0.001418604 7 1 0.000672703 0.000184391 -0.000427415 8 1 0.000177047 -0.000214924 0.000012533 9 6 -0.001457966 0.001255061 0.000194481 10 1 0.000313898 -0.001044934 -0.000039255 11 1 0.000832384 0.000130976 0.000359994 12 6 0.004606663 0.003049493 0.000421995 13 1 -0.000474903 -0.000055829 0.000574429 14 6 -0.017088978 -0.000100873 -0.008079079 15 1 -0.000404236 -0.000182501 -0.000910100 16 1 0.019369356 -0.006703784 0.012435233 ------------------------------------------------------------------- Cartesian Forces: Max 0.019369356 RMS 0.004673154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006989122 RMS 0.001478166 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.22D+00 RLast= 1.04D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00476 0.00898 0.01177 0.01556 Eigenvalues --- 0.01783 0.02094 0.03197 0.03908 0.04870 Eigenvalues --- 0.05183 0.05505 0.05820 0.07881 0.09277 Eigenvalues --- 0.09579 0.09866 0.10631 0.11813 0.13591 Eigenvalues --- 0.13732 0.15939 0.16012 0.16544 0.18492 Eigenvalues --- 0.19695 0.23120 0.27645 0.28263 0.28518 Eigenvalues --- 0.37152 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37266 0.37645 0.46141 Eigenvalues --- 0.51395 0.622851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77585979D-03. Quartic linear search produced a step of 0.92272. Iteration 1 RMS(Cart)= 0.07470087 RMS(Int)= 0.08988758 Iteration 2 RMS(Cart)= 0.02806186 RMS(Int)= 0.04110176 Iteration 3 RMS(Cart)= 0.01429145 RMS(Int)= 0.00596455 Iteration 4 RMS(Cart)= 0.00132071 RMS(Int)= 0.00590527 Iteration 5 RMS(Cart)= 0.00001567 RMS(Int)= 0.00590525 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00590525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03090 0.00027 -0.00575 0.00366 -0.00210 2.02880 R2 2.02753 0.00001 -0.00191 0.00031 -0.00159 2.02594 R3 2.49488 0.00014 0.00275 0.00190 0.00151 2.49638 R4 4.36951 0.00552 0.32155 0.02699 0.35149 4.72100 R5 2.03599 -0.00020 -0.00092 0.00026 -0.00066 2.03533 R6 2.86964 -0.00058 -0.00492 0.00211 -0.00449 2.86515 R7 2.05493 -0.00021 0.00162 -0.00126 0.00037 2.05530 R8 2.04828 -0.00004 -0.00151 0.00015 -0.00136 2.04692 R9 2.95662 -0.00122 -0.00941 -0.00694 -0.01999 2.93663 R10 2.05286 -0.00040 0.00000 -0.00171 -0.00171 2.05114 R11 2.05636 -0.00050 -0.00166 -0.00168 -0.00333 2.05302 R12 2.88586 -0.00063 0.00844 -0.00559 0.00199 2.88784 R13 2.03088 0.00054 -0.00405 0.00312 -0.00092 2.02995 R14 2.49656 -0.00402 0.00012 -0.00478 -0.00240 2.49416 R15 2.02418 -0.00067 0.00621 -0.00421 0.00200 2.02618 R16 2.01764 -0.00110 0.01574 -0.00065 0.01813 2.03577 A1 2.03403 -0.00031 0.01933 -0.00427 0.01223 2.04625 A2 2.11111 0.00135 -0.01242 0.00778 -0.00494 2.10617 A3 1.40832 0.00208 0.00593 0.02681 0.02396 1.43227 A4 2.13554 -0.00081 -0.00835 0.00159 -0.00499 2.13055 A5 2.08506 -0.00007 0.07330 -0.00136 0.07195 2.15701 A6 1.18836 0.00115 -0.09579 0.03613 -0.04989 1.13847 A7 2.08868 0.00121 0.00239 0.00312 -0.00065 2.08803 A8 2.18264 -0.00258 -0.01196 -0.00296 -0.00976 2.17288 A9 2.01156 0.00138 0.01135 0.00031 0.00672 2.01828 A10 1.88421 -0.00129 -0.00965 -0.00929 -0.01068 1.87353 A11 1.91486 -0.00051 -0.01017 0.00644 0.00137 1.91623 A12 2.02687 0.00214 0.00085 0.00317 -0.01825 2.00862 A13 1.87327 0.00039 0.00160 -0.00019 -0.00149 1.87178 A14 1.86543 0.00027 0.02201 -0.00045 0.02428 1.88971 A15 1.89306 -0.00106 -0.00343 -0.00017 0.00602 1.89907 A16 1.85981 0.00046 0.00753 0.01066 0.02038 1.88019 A17 1.91416 0.00078 0.01486 -0.00620 0.00172 1.91588 A18 2.00771 -0.00098 -0.03317 0.00471 -0.02102 1.98669 A19 1.85527 -0.00004 0.00978 -0.00071 0.00964 1.86491 A20 1.89626 -0.00028 -0.00306 -0.00133 -0.00486 1.89140 A21 1.92340 0.00013 0.00748 -0.00684 -0.00315 1.92025 A22 2.03670 -0.00116 0.02448 -0.01388 0.00831 2.04501 A23 2.10539 0.00199 -0.00530 0.01575 0.01501 2.12040 A24 2.14109 -0.00083 -0.01915 -0.00182 -0.02331 2.11777 A25 2.18627 -0.00072 -0.00385 -0.01312 -0.02160 2.16467 A26 1.95840 0.00127 0.02144 0.02486 0.05497 2.01337 A27 2.13756 -0.00057 -0.01830 -0.01099 -0.03324 2.10432 A28 2.93077 -0.00699 -0.02917 -0.05482 -0.09544 2.83533 D1 -3.09367 -0.00187 0.04149 -0.04033 -0.00169 -3.09536 D2 0.07576 -0.00215 0.13710 -0.06150 0.07070 0.14645 D3 -0.03079 0.00166 0.01400 0.03931 0.05402 0.02322 D4 3.13864 0.00138 0.10962 0.01814 0.12640 -3.01815 D5 -1.98362 0.00100 -0.02153 0.02239 -0.00829 -1.99191 D6 1.18581 0.00073 0.07409 0.00122 0.06409 1.24990 D7 0.87164 0.00012 0.31160 0.16652 0.48116 1.35281 D8 2.88412 0.00090 0.33992 0.17616 0.51998 -2.87909 D9 -1.37788 0.00047 0.28335 0.19388 0.47624 -0.90163 D10 2.06877 -0.00002 -0.24602 0.04462 -0.20113 1.86765 D11 0.03260 0.00052 -0.23673 0.04659 -0.19412 -0.16152 D12 -2.12117 0.00076 -0.22427 0.03913 -0.18967 -2.31085 D13 -1.04608 -0.00029 -0.15445 0.02424 -0.13126 -1.17733 D14 -3.08225 0.00025 -0.14516 0.02621 -0.12425 3.07669 D15 1.04716 0.00049 -0.13270 0.01875 -0.11980 0.92736 D16 -2.92744 -0.00031 0.06175 0.01799 0.08054 -2.84690 D17 -0.92622 0.00027 0.08402 0.01976 0.10384 -0.82238 D18 1.25321 0.00032 0.08117 0.00911 0.08537 1.33858 D19 -0.82408 -0.00039 0.06620 0.00775 0.07299 -0.75109 D20 1.17713 0.00019 0.08848 0.00952 0.09630 1.27343 D21 -2.92662 0.00024 0.08562 -0.00113 0.07783 -2.84879 D22 1.19067 -0.00033 0.07757 0.00721 0.08717 1.27784 D23 -3.09130 0.00025 0.09985 0.00898 0.11048 -2.98082 D24 -0.91186 0.00031 0.09699 -0.00167 0.09201 -0.81986 D25 2.67947 -0.00115 0.00270 -0.03584 -0.02237 2.65711 D26 -0.45736 -0.00101 0.01596 -0.04845 -0.02479 -0.48214 D27 0.59706 -0.00090 0.01749 -0.05159 -0.03133 0.56573 D28 -2.53977 -0.00076 0.03074 -0.06420 -0.03375 -2.57352 D29 -1.42911 -0.00076 0.00338 -0.04617 -0.03837 -1.46748 D30 1.71725 -0.00062 0.01664 -0.05877 -0.04079 1.67646 D31 3.12243 -0.00078 -0.01646 0.00991 0.00132 3.12375 D32 -0.06525 -0.00133 -0.04026 0.02775 0.00404 -0.06121 D33 -0.01411 -0.00063 -0.00214 -0.00344 -0.00129 -0.01540 D34 3.08140 -0.00118 -0.02594 0.01440 0.00142 3.08283 D35 1.11075 -0.00216 -0.27930 -0.20858 -0.48363 0.62712 D36 -2.07544 -0.00270 -0.30215 -0.19142 -0.48077 -2.55622 Item Value Threshold Converged? Maximum Force 0.006989 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.308818 0.001800 NO RMS Displacement 0.093053 0.001200 NO Predicted change in Energy=-2.989411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045646 0.669588 -0.387738 2 1 0 0.203789 1.032043 0.610371 3 1 0 0.834973 0.823772 -1.096642 4 6 0 -1.070432 0.038965 -0.706807 5 1 0 -1.193684 -0.355281 -1.701502 6 6 0 -2.280493 -0.076767 0.199360 7 1 0 -3.049910 0.578952 -0.201811 8 1 0 -2.033322 0.286377 1.189470 9 6 0 -2.875655 -1.506830 0.324316 10 1 0 -3.876984 -1.413545 0.732691 11 1 0 -2.977942 -1.949836 -0.662383 12 6 0 -2.069374 -2.433886 1.233058 13 1 0 -2.604239 -3.224177 1.726287 14 6 0 -0.771406 -2.270253 1.407726 15 1 0 -0.169729 -2.885841 2.046995 16 1 0 -0.322798 -1.483974 0.823731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073595 0.000000 3 H 1.072080 1.831848 0.000000 4 C 1.321030 2.084419 2.097251 0.000000 5 H 2.076600 3.036833 2.423111 1.077051 0.000000 6 C 2.512499 2.751372 3.492381 1.516173 2.207261 7 H 3.102459 3.384005 3.994118 2.113041 2.562702 8 H 2.637526 2.428176 3.707050 2.141083 3.078058 9 C 3.711848 4.001334 4.606472 2.590661 2.873853 10 H 4.580593 4.759051 5.527620 3.472560 3.774297 11 H 4.009850 4.542567 4.734955 2.756066 2.608822 12 C 4.090458 4.191381 4.947228 3.297871 3.701226 13 H 5.162596 5.219741 6.015230 4.349782 4.687214 14 C 3.540329 3.534393 4.292471 3.145338 3.675968 15 H 4.314555 4.189656 4.965189 4.116938 4.637181 16 H 2.498247 2.579371 3.217756 2.284916 2.899861 6 7 8 9 10 6 C 0.000000 7 H 1.087616 0.000000 8 H 1.083183 1.747774 0.000000 9 C 1.553998 2.158161 2.161853 0.000000 10 H 2.149465 2.351040 2.549014 1.085417 0.000000 11 H 2.176562 2.571396 3.053247 1.086413 1.744166 12 C 2.582462 3.478145 2.720852 1.528180 2.135162 13 H 3.513190 4.287187 3.596958 2.233489 2.426005 14 C 2.923845 3.987500 2.859445 2.486857 3.291539 15 H 3.969884 5.035609 3.777737 3.491609 4.199856 16 H 2.490510 3.569949 2.488735 2.601349 3.556049 11 12 13 14 15 11 H 0.000000 12 C 2.156965 0.000000 13 H 2.733010 1.074204 0.000000 14 C 3.042502 1.319851 2.090628 0.000000 15 H 4.012842 2.115516 2.478742 1.072208 0.000000 16 H 3.078206 2.029880 3.007971 1.077281 1.866825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241680 0.653167 -0.074653 2 1 0 2.137612 1.030771 -1.074248 3 1 0 3.029541 1.063655 0.525454 4 6 0 1.409275 -0.261101 0.390468 5 1 0 1.502421 -0.596987 1.409557 6 6 0 0.377194 -0.988971 -0.448456 7 1 0 0.731235 -2.008141 -0.585777 8 1 0 0.316288 -0.535172 -1.430109 9 6 0 -1.048998 -1.047235 0.165946 10 1 0 -1.601044 -1.824265 -0.353285 11 1 0 -0.988115 -1.347126 1.208372 12 6 0 -1.828294 0.261519 0.042671 13 1 0 -2.899714 0.192950 0.006997 14 6 0 -1.212558 1.427249 -0.020161 15 1 0 -1.717317 2.367643 -0.122665 16 1 0 -0.140705 1.388905 0.080813 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7478516 2.5170718 1.9110881 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 222.3467480988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.682262839 A.U. after 11 cycles Convg = 0.4541D-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 -0.006086611 -0.004102985 -0.000781985 2 1 0.000733311 0.004260759 -0.000581308 3 1 0.001653906 -0.001950270 0.000558843 4 6 -0.000830587 0.008929527 -0.003289617 5 1 -0.000579396 0.000008086 -0.000018920 6 6 0.002109615 -0.003162085 0.000122910 7 1 -0.000257842 -0.001118897 -0.000828929 8 1 -0.000178263 0.000363789 0.000218257 9 6 -0.000999375 -0.000895337 0.004545802 10 1 -0.000225478 -0.000601645 -0.000576942 11 1 -0.000391596 -0.000298290 -0.000368144 12 6 0.005262992 0.003611145 -0.001773027 13 1 -0.001691638 0.000059100 0.000099666 14 6 -0.008065861 0.003575911 -0.009029660 15 1 -0.000244162 -0.000039106 -0.000922127 16 1 0.009790985 -0.008639701 0.012625181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012625181 RMS 0.003950687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008449542 RMS 0.001847907 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.57D+00 RLast= 1.27D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00508 0.00926 0.01153 0.01622 Eigenvalues --- 0.01807 0.02097 0.03134 0.04012 0.04775 Eigenvalues --- 0.05052 0.05176 0.05858 0.08026 0.09168 Eigenvalues --- 0.09435 0.09784 0.10516 0.12110 0.13486 Eigenvalues --- 0.13865 0.15861 0.16012 0.16560 0.17455 Eigenvalues --- 0.19626 0.22908 0.27661 0.28275 0.28628 Eigenvalues --- 0.37202 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37247 0.37319 0.37615 0.47143 Eigenvalues --- 0.51789 0.619371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.83221923D-03. Quartic linear search produced a step of 0.65192. Iteration 1 RMS(Cart)= 0.05021535 RMS(Int)= 0.07200303 Iteration 2 RMS(Cart)= 0.02870982 RMS(Int)= 0.02419324 Iteration 3 RMS(Cart)= 0.01219169 RMS(Int)= 0.00853230 Iteration 4 RMS(Cart)= 0.00081897 RMS(Int)= 0.00851280 Iteration 5 RMS(Cart)= 0.00001408 RMS(Int)= 0.00851278 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00851278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02880 0.00101 -0.00137 0.00171 0.00034 2.02914 R2 2.02594 0.00057 -0.00104 0.00112 0.00008 2.02602 R3 2.49638 -0.00229 0.00098 -0.00221 -0.00397 2.49242 R4 4.72100 0.00511 0.22915 0.07062 0.30055 5.02155 R5 2.03533 0.00008 -0.00043 0.00062 0.00019 2.03552 R6 2.86515 -0.00107 -0.00293 0.00080 -0.00045 2.86470 R7 2.05530 -0.00019 0.00024 -0.00048 -0.00024 2.05505 R8 2.04692 0.00028 -0.00089 0.00060 -0.00029 2.04663 R9 2.93663 -0.00087 -0.01303 0.00054 -0.01543 2.92120 R10 2.05114 -0.00006 -0.00112 -0.00012 -0.00124 2.04990 R11 2.05302 0.00049 -0.00217 0.00162 -0.00056 2.05247 R12 2.88784 -0.00268 0.00129 -0.00681 -0.00508 2.88276 R13 2.02995 0.00084 -0.00060 0.00148 0.00088 2.03083 R14 2.49416 -0.00224 -0.00156 -0.00467 -0.00480 2.48936 R15 2.02618 -0.00066 0.00130 0.00076 0.00207 2.02824 R16 2.03577 -0.00522 0.01182 -0.00922 0.00352 2.03929 A1 2.04625 -0.00131 0.00797 -0.00950 -0.00333 2.04292 A2 2.10617 0.00200 -0.00322 0.00815 0.00494 2.11111 A3 1.43227 0.00173 0.01562 0.01316 0.02042 1.45270 A4 2.13055 -0.00065 -0.00325 0.00187 -0.00209 2.12845 A5 2.15701 -0.00300 0.04691 -0.02698 0.02548 2.18249 A6 1.13847 0.00320 -0.03253 0.03486 0.00657 1.14504 A7 2.08803 0.00130 -0.00042 0.00181 -0.00746 2.08057 A8 2.17288 -0.00137 -0.00636 0.00502 0.01354 2.18642 A9 2.01828 0.00020 0.00438 -0.00449 -0.00731 2.01097 A10 1.87353 -0.00022 -0.00696 -0.00965 -0.00536 1.86817 A11 1.91623 -0.00067 0.00089 0.00111 0.01154 1.92776 A12 2.00862 0.00186 -0.01190 0.01523 -0.03021 1.97841 A13 1.87178 0.00055 -0.00097 0.00084 -0.00444 1.86735 A14 1.88971 -0.00056 0.01583 -0.01054 0.01035 1.90006 A15 1.89907 -0.00100 0.00392 0.00182 0.01889 1.91796 A16 1.88019 0.00042 0.01329 0.00302 0.02228 1.90247 A17 1.91588 0.00108 0.00112 -0.00222 -0.01298 1.90290 A18 1.98669 -0.00181 -0.01371 0.01007 0.00670 1.99339 A19 1.86491 -0.00060 0.00629 -0.00678 0.00069 1.86560 A20 1.89140 0.00086 -0.00317 0.00177 -0.00357 1.88783 A21 1.92025 0.00012 -0.00206 -0.00663 -0.01282 1.90742 A22 2.04501 -0.00326 0.00542 -0.01382 -0.00921 2.03580 A23 2.12040 0.00365 0.00979 0.02175 0.03333 2.15372 A24 2.11777 -0.00039 -0.01520 -0.00795 -0.02413 2.09365 A25 2.16467 -0.00150 -0.01408 -0.01220 -0.02785 2.13682 A26 2.01337 0.00311 0.03584 0.02738 0.06603 2.07940 A27 2.10432 -0.00163 -0.02167 -0.01537 -0.03781 2.06652 A28 2.83533 -0.00845 -0.06222 -0.05582 -0.12760 2.70773 D1 -3.09536 -0.00185 -0.00110 -0.02486 -0.02812 -3.12348 D2 0.14645 -0.00341 0.04609 -0.05391 -0.01318 0.13327 D3 0.02322 -0.00008 0.03521 0.00224 0.03657 0.05980 D4 -3.01815 -0.00165 0.08240 -0.02680 0.05151 -2.96664 D5 -1.99191 0.00185 -0.00541 0.01846 0.00259 -1.98932 D6 1.24990 0.00029 0.04178 -0.01059 0.01753 1.26743 D7 1.35281 0.00050 0.31368 0.09960 0.41667 1.76947 D8 -2.87909 -0.00050 0.33898 0.09186 0.43247 -2.44662 D9 -0.90163 0.00104 0.31047 0.11825 0.42825 -0.47338 D10 1.86765 0.00165 -0.13112 0.04944 -0.07971 1.78794 D11 -0.16152 0.00148 -0.12655 0.05321 -0.07749 -0.23901 D12 -2.31085 0.00197 -0.12365 0.03871 -0.08920 -2.40005 D13 -1.17733 0.00008 -0.08557 0.02114 -0.06523 -1.24257 D14 3.07669 -0.00009 -0.08100 0.02491 -0.06301 3.01367 D15 0.92736 0.00040 -0.07810 0.01041 -0.07472 0.85264 D16 -2.84690 -0.00054 0.05250 -0.00589 0.04968 -2.79722 D17 -0.82238 -0.00044 0.06770 -0.01345 0.05583 -0.76654 D18 1.33858 -0.00078 0.05566 -0.01654 0.03395 1.37253 D19 -0.75109 -0.00001 0.04759 -0.01604 0.03083 -0.72026 D20 1.27343 0.00008 0.06278 -0.02360 0.03698 1.31041 D21 -2.84879 -0.00025 0.05074 -0.02669 0.01509 -2.83370 D22 1.27784 -0.00020 0.05683 -0.01978 0.04174 1.31958 D23 -2.98082 -0.00011 0.07202 -0.02734 0.04789 -2.93293 D24 -0.81986 -0.00045 0.05998 -0.03043 0.02601 -0.79385 D25 2.65711 -0.00073 -0.01458 0.00283 0.00685 2.66395 D26 -0.48214 -0.00054 -0.01616 0.01088 0.00950 -0.47264 D27 0.56573 -0.00071 -0.02042 -0.00863 -0.02330 0.54243 D28 -2.57352 -0.00052 -0.02200 -0.00058 -0.02064 -2.59416 D29 -1.46748 -0.00055 -0.02501 0.00215 -0.01514 -1.48262 D30 1.67646 -0.00036 -0.02659 0.01020 -0.01248 1.66397 D31 3.12375 -0.00055 0.00086 -0.00054 0.01270 3.13645 D32 -0.06121 -0.00104 0.00263 -0.00583 0.02347 -0.03774 D33 -0.01540 -0.00035 -0.00084 0.00786 0.01542 0.00002 D34 3.08283 -0.00084 0.00093 0.00256 0.02618 3.10901 D35 0.62712 -0.00161 -0.31529 -0.11236 -0.41963 0.20749 D36 -2.55622 -0.00208 -0.31343 -0.11742 -0.40916 -2.96538 Item Value Threshold Converged? Maximum Force 0.008450 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.270390 0.001800 NO RMS Displacement 0.073290 0.001200 NO Predicted change in Energy=-2.806709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031890 0.708489 -0.444308 2 1 0 0.203884 1.146635 0.520803 3 1 0 0.777822 0.876283 -1.195891 4 6 0 -1.073628 0.034753 -0.696274 5 1 0 -1.209577 -0.407354 -1.669059 6 6 0 -2.268115 -0.066008 0.231681 7 1 0 -3.028998 0.608504 -0.153961 8 1 0 -2.007843 0.284086 1.222966 9 6 0 -2.860106 -1.491507 0.315944 10 1 0 -3.875867 -1.430506 0.691729 11 1 0 -2.918345 -1.910457 -0.684426 12 6 0 -2.076512 -2.442206 1.215542 13 1 0 -2.631045 -3.243107 1.669376 14 6 0 -0.786814 -2.317811 1.453271 15 1 0 -0.251643 -2.993399 2.092916 16 1 0 -0.236661 -1.527087 0.966815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073776 0.000000 3 H 1.072123 1.830173 0.000000 4 C 1.318930 2.085569 2.094196 0.000000 5 H 2.070353 3.034510 2.412751 1.077150 0.000000 6 C 2.519291 2.768551 3.493366 1.515933 2.202234 7 H 3.076253 3.346105 3.955907 2.108735 2.576390 8 H 2.668414 2.475634 3.736509 2.149048 3.078819 9 C 3.712359 4.048432 4.596368 2.558429 2.799977 10 H 4.597439 4.828586 5.526410 3.453415 3.705302 11 H 3.952268 4.532848 4.657163 2.680851 2.479659 12 C 4.138519 4.308439 4.997459 3.285748 3.634986 13 H 5.212868 5.350316 6.066260 4.331999 4.605129 14 C 3.664638 3.722011 4.434905 3.199587 3.684768 15 H 4.496873 4.451845 5.181746 4.198207 4.664518 16 H 2.657289 2.746233 3.388607 2.430169 3.024599 6 7 8 9 10 6 C 0.000000 7 H 1.087488 0.000000 8 H 1.083029 1.744687 0.000000 9 C 1.545834 2.158560 2.168357 0.000000 10 H 2.158325 2.364305 2.590666 1.084760 0.000000 11 H 2.159640 2.576587 3.046831 1.086118 1.743847 12 C 2.578955 3.477009 2.727166 1.525491 2.129694 13 H 3.506087 4.279933 3.609536 2.225388 2.406429 14 C 2.959248 4.021678 2.883369 2.504961 3.302954 15 H 4.012477 5.073052 3.818764 3.495339 4.188193 16 H 2.608060 3.689720 2.546183 2.703214 3.650866 11 12 13 14 15 11 H 0.000000 12 C 2.145068 0.000000 13 H 2.720089 1.074670 0.000000 14 C 3.046163 1.317312 2.074623 0.000000 15 H 3.999712 2.098511 2.429670 1.073301 0.000000 16 H 3.172538 2.069870 3.028431 1.079144 1.848891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275890 0.668301 -0.050648 2 1 0 2.244067 1.018529 -1.065203 3 1 0 3.064643 1.044458 0.570498 4 6 0 1.405765 -0.220620 0.387849 5 1 0 1.452998 -0.539800 1.415538 6 6 0 0.401750 -0.961410 -0.473101 7 1 0 0.792728 -1.964435 -0.627069 8 1 0 0.325481 -0.498184 -1.449092 9 6 0 -0.999686 -1.064632 0.171044 10 1 0 -1.547359 -1.872541 -0.302286 11 1 0 -0.889296 -1.329468 1.218578 12 6 0 -1.835356 0.206594 0.058060 13 1 0 -2.902899 0.083036 0.057062 14 6 0 -1.312547 1.411666 -0.040847 15 1 0 -1.915559 2.295634 -0.124223 16 1 0 -0.239705 1.523371 -0.007937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8009535 2.4493420 1.8830771 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 221.7134021749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.685430122 A.U. after 11 cycles Convg = 0.6059D-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 -0.005648063 0.000291749 0.000670943 2 1 0.000842772 0.002787042 -0.000301086 3 1 0.002935689 -0.003896059 0.001195325 4 6 -0.001320357 0.008181999 -0.003884218 5 1 -0.000891896 -0.000120930 -0.000069470 6 6 0.004651005 -0.002158554 -0.000959625 7 1 -0.000935729 -0.001623203 -0.001003757 8 1 0.000433264 -0.000482399 0.000450899 9 6 -0.001224181 -0.003295346 0.005087696 10 1 -0.000353366 0.000567904 -0.000419025 11 1 -0.001594532 -0.000733996 -0.000625280 12 6 0.003116290 0.004284545 -0.001662986 13 1 -0.001758452 -0.000350378 -0.000998662 14 6 0.000181553 0.003654187 -0.004995046 15 1 -0.000085218 0.000246141 -0.000395679 16 1 0.001651222 -0.007352702 0.007909968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181999 RMS 0.002952670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005402717 RMS 0.001593011 Search for a local minimum. Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.13D+00 RLast= 1.03D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00533 0.00914 0.01150 0.01647 Eigenvalues --- 0.01799 0.02061 0.02889 0.03911 0.04691 Eigenvalues --- 0.04855 0.05204 0.05929 0.07046 0.08653 Eigenvalues --- 0.09490 0.09640 0.10676 0.12069 0.13121 Eigenvalues --- 0.13909 0.15588 0.16009 0.16112 0.16509 Eigenvalues --- 0.19627 0.22232 0.27656 0.28315 0.28425 Eigenvalues --- 0.37174 0.37219 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37281 0.37602 0.45915 Eigenvalues --- 0.51692 0.618951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93827080D-03. Quartic linear search produced a step of 0.33830. Iteration 1 RMS(Cart)= 0.03887752 RMS(Int)= 0.01204763 Iteration 2 RMS(Cart)= 0.00743561 RMS(Int)= 0.00361078 Iteration 3 RMS(Cart)= 0.00020640 RMS(Int)= 0.00360792 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00360792 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00360792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02914 0.00100 0.00012 0.00228 0.00240 2.03154 R2 2.02602 0.00059 0.00003 0.00102 0.00105 2.02707 R3 2.49242 -0.00160 -0.00134 -0.00079 -0.00249 2.48992 R4 5.02155 0.00387 0.10167 0.07226 0.17292 5.19447 R5 2.03552 0.00022 0.00006 0.00103 0.00109 2.03661 R6 2.86470 -0.00181 -0.00015 -0.00321 -0.00150 2.86319 R7 2.05505 0.00000 -0.00008 -0.00003 -0.00011 2.05494 R8 2.04663 0.00036 -0.00010 0.00089 0.00079 2.04742 R9 2.92120 0.00045 -0.00522 0.00366 -0.00176 2.91944 R10 2.04990 0.00022 -0.00042 0.00036 -0.00006 2.04984 R11 2.05247 0.00094 -0.00019 0.00243 0.00224 2.05470 R12 2.88276 -0.00303 -0.00172 -0.01050 -0.01134 2.87142 R13 2.03083 0.00075 0.00030 0.00180 0.00210 2.03293 R14 2.48936 0.00022 -0.00162 -0.00240 -0.00385 2.48551 R15 2.02824 -0.00043 0.00070 0.00009 0.00078 2.02903 R16 2.03929 -0.00540 0.00119 -0.01347 -0.01305 2.02624 A1 2.04292 -0.00100 -0.00113 -0.00986 -0.01137 2.03154 A2 2.11111 0.00191 0.00167 0.01104 0.01226 2.12336 A3 1.45270 0.00058 0.00691 0.00300 0.00830 1.46099 A4 2.12845 -0.00088 -0.00071 -0.00077 -0.00123 2.12722 A5 2.18249 -0.00335 0.00862 -0.03797 -0.02603 2.15646 A6 1.14504 0.00255 0.00222 0.02815 0.02826 1.17330 A7 2.08057 0.00131 -0.00252 0.00728 0.00103 2.08160 A8 2.18642 -0.00091 0.00458 -0.00111 0.01011 2.19653 A9 2.01097 -0.00022 -0.00247 -0.00239 -0.00823 2.00273 A10 1.86817 0.00024 -0.00181 -0.00265 -0.00037 1.86780 A11 1.92776 -0.00095 0.00390 -0.00612 0.00208 1.92985 A12 1.97841 0.00217 -0.01022 0.02337 -0.00039 1.97802 A13 1.86735 0.00109 -0.00150 0.00607 0.00281 1.87016 A14 1.90006 -0.00142 0.00350 -0.01430 -0.00830 1.89176 A15 1.91796 -0.00115 0.00639 -0.00727 0.00398 1.92194 A16 1.90247 0.00039 0.00754 -0.00673 0.00393 1.90640 A17 1.90290 0.00079 -0.00439 0.00535 -0.00385 1.89905 A18 1.99339 -0.00200 0.00227 0.00676 0.01202 2.00541 A19 1.86560 -0.00079 0.00023 -0.00770 -0.00707 1.85853 A20 1.88783 0.00133 -0.00121 -0.00020 -0.00245 1.88538 A21 1.90742 0.00033 -0.00434 0.00142 -0.00388 1.90355 A22 2.03580 -0.00347 -0.00311 -0.01663 -0.01909 2.01671 A23 2.15372 0.00330 0.01127 0.01935 0.02921 2.18293 A24 2.09365 0.00018 -0.00816 -0.00268 -0.01012 2.08352 A25 2.13682 -0.00081 -0.00942 -0.00656 -0.01463 2.12219 A26 2.07940 0.00189 0.02234 0.01622 0.03567 2.11507 A27 2.06652 -0.00106 -0.01279 -0.00985 -0.02097 2.04554 A28 2.70773 -0.00465 -0.04317 -0.03597 -0.08484 2.62289 D1 -3.12348 -0.00070 -0.00951 -0.01036 -0.01983 3.13988 D2 0.13327 -0.00271 -0.00446 -0.05170 -0.05783 0.07544 D3 0.05980 -0.00179 0.01237 -0.02217 -0.01041 0.04939 D4 -2.96664 -0.00380 0.01743 -0.06352 -0.04841 -3.01505 D5 -1.98932 0.00085 0.00088 0.00984 0.00690 -1.98242 D6 1.26743 -0.00116 0.00593 -0.03151 -0.03110 1.23633 D7 1.76947 0.00054 0.14096 0.06952 0.21155 1.98102 D8 -2.44662 -0.00110 0.14630 0.05014 0.19735 -2.24927 D9 -0.47338 -0.00008 0.14488 0.07259 0.21614 -0.25724 D10 1.78794 0.00206 -0.02697 0.03870 0.01310 1.80103 D11 -0.23901 0.00112 -0.02622 0.03619 0.00887 -0.23014 D12 -2.40005 0.00177 -0.03018 0.03321 0.00230 -2.39775 D13 -1.24257 0.00003 -0.02207 -0.00175 -0.02389 -1.26645 D14 3.01367 -0.00091 -0.02132 -0.00426 -0.02811 2.98556 D15 0.85264 -0.00026 -0.02528 -0.00724 -0.03469 0.81795 D16 -2.79722 -0.00039 0.01681 -0.01655 0.00175 -2.79547 D17 -0.76654 -0.00068 0.01889 -0.02651 -0.00665 -0.77319 D18 1.37253 -0.00105 0.01149 -0.01592 -0.00622 1.36631 D19 -0.72026 0.00031 0.01043 -0.01493 -0.00458 -0.72485 D20 1.31041 0.00003 0.01251 -0.02489 -0.01298 1.29743 D21 -2.83370 -0.00034 0.00511 -0.01430 -0.01256 -2.84625 D22 1.31958 0.00016 0.01412 -0.02001 -0.00377 1.31581 D23 -2.93293 -0.00013 0.01620 -0.02998 -0.01217 -2.94510 D24 -0.79385 -0.00050 0.00880 -0.01939 -0.01174 -0.80559 D25 2.66395 0.00078 0.00232 0.04783 0.05826 2.72222 D26 -0.47264 0.00073 0.00321 0.03818 0.04816 -0.42448 D27 0.54243 0.00063 -0.00788 0.05211 0.04698 0.58941 D28 -2.59416 0.00058 -0.00698 0.04246 0.03688 -2.55728 D29 -1.48262 0.00066 -0.00512 0.06060 0.05874 -1.42388 D30 1.66397 0.00061 -0.00422 0.05094 0.04864 1.71261 D31 3.13645 0.00000 0.00430 0.00213 0.01173 -3.13501 D32 -0.03774 0.00095 0.00794 -0.00521 0.01392 -0.02382 D33 0.00002 -0.00004 0.00521 -0.00780 0.00129 0.00130 D34 3.10901 0.00091 0.00886 -0.01514 0.00348 3.11249 D35 0.20749 -0.00120 -0.14196 -0.07237 -0.21042 -0.00293 D36 -2.96538 -0.00029 -0.13842 -0.07938 -0.20826 3.10954 Item Value Threshold Converged? Maximum Force 0.005403 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.219316 0.001800 NO RMS Displacement 0.041639 0.001200 NO Predicted change in Energy=-1.649242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026345 0.723870 -0.470109 2 1 0 0.204767 1.210723 0.471625 3 1 0 0.778582 0.853005 -1.223836 4 6 0 -1.083432 0.052618 -0.702307 5 1 0 -1.222919 -0.419318 -1.661117 6 6 0 -2.267952 -0.055583 0.236226 7 1 0 -3.039159 0.608526 -0.146789 8 1 0 -2.003556 0.298739 1.225369 9 6 0 -2.852455 -1.483086 0.321740 10 1 0 -3.865796 -1.431809 0.705337 11 1 0 -2.923117 -1.893686 -0.682571 12 6 0 -2.066514 -2.444883 1.197010 13 1 0 -2.625803 -3.273716 1.593913 14 6 0 -0.787873 -2.332742 1.484149 15 1 0 -0.285907 -3.050155 2.105610 16 1 0 -0.196770 -1.533197 1.082872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075045 0.000000 3 H 1.072679 1.825326 0.000000 4 C 1.317611 2.092553 2.092775 0.000000 5 H 2.070275 3.040379 2.411644 1.077728 0.000000 6 C 2.523936 2.788060 3.498383 1.515137 2.196430 7 H 3.084665 3.356804 3.974286 2.107725 2.578446 8 H 2.678783 2.505301 3.747814 2.150148 3.075191 9 C 3.712839 4.077460 4.585909 2.556659 2.778257 10 H 4.601889 4.858711 5.523797 3.453482 3.689179 11 H 3.949185 4.555566 4.641105 2.678232 2.453974 12 C 4.147329 4.364442 4.983085 3.288064 3.603256 13 H 5.222525 5.420503 6.046435 4.326203 4.550922 14 C 3.718192 3.816632 4.464969 3.249290 3.707176 15 H 4.579857 4.589743 5.239561 4.260004 4.689085 16 H 2.748796 2.839710 3.459216 2.547124 3.134195 6 7 8 9 10 6 C 0.000000 7 H 1.087429 0.000000 8 H 1.083445 1.746785 0.000000 9 C 1.544902 2.151562 2.170732 0.000000 10 H 2.160363 2.360596 2.594835 1.084728 0.000000 11 H 2.156861 2.561561 3.048369 1.087302 1.740190 12 C 2.583106 3.474931 2.744492 1.519492 2.122612 13 H 3.511090 4.274659 3.644922 2.208201 2.391605 14 C 2.988879 4.047135 2.910248 2.517063 3.300278 15 H 4.048525 5.102905 3.865260 3.496436 4.170781 16 H 2.681408 3.765398 2.576969 2.763059 3.689792 11 12 13 14 15 11 H 0.000000 12 C 2.137852 0.000000 13 H 2.678667 1.075779 0.000000 14 C 3.073550 1.315274 2.067720 0.000000 15 H 4.008272 2.088652 2.405603 1.073715 0.000000 16 H 3.267982 2.083301 3.031629 1.072240 1.831693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284209 0.685688 0.035819 2 1 0 -2.300001 1.019703 1.057536 3 1 0 -3.039773 1.089505 -0.609701 4 6 0 -1.418005 -0.213879 -0.384385 5 1 0 -1.437571 -0.522141 -1.416901 6 6 0 -0.419116 -0.955710 0.480222 7 1 0 -0.811533 -1.958629 0.630771 8 1 0 -0.342868 -0.492525 1.456695 9 6 0 0.980388 -1.071513 -0.163752 10 1 0 1.525888 -1.880490 0.310189 11 1 0 0.863618 -1.348665 -1.208633 12 6 0 1.831202 0.184343 -0.075462 13 1 0 2.894141 0.029800 -0.135288 14 6 0 1.363425 1.406221 0.059242 15 1 0 2.017235 2.256408 0.110026 16 1 0 0.308751 1.596135 0.095201 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7811402 2.4196852 1.8650543 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 221.2530742917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.687288502 A.U. after 13 cycles Convg = 0.5705D-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 -0.003675970 0.002849755 0.000795866 2 1 0.000092326 0.000472149 -0.000195627 3 1 0.001792354 -0.003082907 0.000752967 4 6 -0.001071230 0.002521212 -0.002753704 5 1 -0.000121064 0.000285687 0.000055244 6 6 0.003591636 0.000333694 -0.000920549 7 1 -0.000992432 -0.000962687 -0.000348551 8 1 0.000261579 -0.000579760 0.000252687 9 6 -0.000307658 -0.002102390 0.002371781 10 1 -0.000330331 0.001297737 0.000081805 11 1 -0.001251060 -0.000679481 -0.000193295 12 6 0.000260967 0.001766078 -0.001459405 13 1 -0.000837281 -0.000290436 -0.000837557 14 6 0.001830615 -0.000053154 -0.000620804 15 1 -0.000168585 0.000198628 0.000074331 16 1 0.000926133 -0.001974123 0.002944810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675970 RMS 0.001481939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002510403 RMS 0.000907676 Search for a local minimum. Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.13D+00 RLast= 5.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00524 0.00956 0.01153 0.01558 Eigenvalues --- 0.01773 0.02076 0.02679 0.03500 0.04450 Eigenvalues --- 0.04850 0.05235 0.05468 0.05991 0.08662 Eigenvalues --- 0.09514 0.09601 0.10804 0.12308 0.13070 Eigenvalues --- 0.13864 0.14940 0.15964 0.16047 0.16384 Eigenvalues --- 0.19692 0.22304 0.27632 0.28140 0.28568 Eigenvalues --- 0.37098 0.37217 0.37223 0.37230 0.37230 Eigenvalues --- 0.37233 0.37243 0.37276 0.37611 0.45715 Eigenvalues --- 0.51692 0.622551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.93842426D-04. Quartic linear search produced a step of 0.95540. Iteration 1 RMS(Cart)= 0.05538348 RMS(Int)= 0.02171263 Iteration 2 RMS(Cart)= 0.01490513 RMS(Int)= 0.00429938 Iteration 3 RMS(Cart)= 0.00061993 RMS(Int)= 0.00428068 Iteration 4 RMS(Cart)= 0.00000503 RMS(Int)= 0.00428068 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00428068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03154 0.00006 0.00229 -0.00183 0.00046 2.03200 R2 2.02707 0.00036 0.00101 0.00043 0.00143 2.02850 R3 2.48992 -0.00097 -0.00238 -0.00098 -0.00265 2.48728 R4 5.19447 0.00199 0.16521 0.01360 0.17628 5.37075 R5 2.03661 -0.00016 0.00104 -0.00142 -0.00038 2.03623 R6 2.86319 -0.00145 -0.00144 -0.00596 -0.00397 2.85922 R7 2.05494 0.00024 -0.00011 0.00101 0.00090 2.05585 R8 2.04742 0.00010 0.00075 -0.00041 0.00034 2.04776 R9 2.91944 0.00055 -0.00168 0.00120 0.00051 2.91995 R10 2.04984 0.00040 -0.00006 0.00124 0.00118 2.05102 R11 2.05470 0.00052 0.00214 0.00018 0.00231 2.05702 R12 2.87142 -0.00094 -0.01083 0.00231 -0.00714 2.86428 R13 2.03293 0.00035 0.00200 0.00024 0.00224 2.03517 R14 2.48551 0.00183 -0.00368 0.00496 0.00090 2.48641 R15 2.02903 -0.00017 0.00075 -0.00039 0.00036 2.02938 R16 2.02624 -0.00088 -0.01246 0.00375 -0.01066 2.01558 A1 2.03154 0.00004 -0.01086 0.00488 -0.00646 2.02509 A2 2.12336 0.00088 0.01171 -0.00223 0.00878 2.13215 A3 1.46099 -0.00032 0.00793 -0.00640 0.00165 1.46265 A4 2.12722 -0.00086 -0.00117 -0.00144 -0.00161 2.12562 A5 2.15646 -0.00246 -0.02487 -0.01975 -0.04014 2.11632 A6 1.17330 0.00172 0.02700 0.00093 0.02167 1.19496 A7 2.08160 0.00082 0.00098 0.00711 0.00390 2.08550 A8 2.19653 -0.00158 0.00966 -0.02245 -0.00547 2.19106 A9 2.00273 0.00081 -0.00787 0.01514 0.00322 2.00596 A10 1.86780 0.00050 -0.00035 0.00886 0.01234 1.88014 A11 1.92985 -0.00039 0.00199 -0.00582 0.00078 1.93063 A12 1.97802 0.00103 -0.00037 0.01109 -0.00313 1.97488 A13 1.87016 0.00065 0.00268 0.00242 0.00331 1.87346 A14 1.89176 -0.00108 -0.00793 -0.00729 -0.01193 1.87983 A15 1.92194 -0.00069 0.00381 -0.00916 -0.00100 1.92094 A16 1.90640 -0.00048 0.00375 -0.01996 -0.01169 1.89471 A17 1.89905 0.00033 -0.00367 0.01041 0.00222 1.90127 A18 2.00541 -0.00040 0.01149 0.00641 0.01777 2.02318 A19 1.85853 -0.00026 -0.00675 -0.00052 -0.00730 1.85123 A20 1.88538 0.00086 -0.00234 0.00097 -0.00160 1.88378 A21 1.90355 -0.00005 -0.00370 0.00210 -0.00145 1.90210 A22 2.01671 -0.00184 -0.01824 -0.00606 -0.02167 1.99504 A23 2.18293 0.00168 0.02791 0.00779 0.03037 2.21331 A24 2.08352 0.00016 -0.00967 -0.00166 -0.00869 2.07483 A25 2.12219 0.00002 -0.01398 0.00095 -0.00881 2.11338 A26 2.11507 -0.00011 0.03408 -0.00376 0.02174 2.13682 A27 2.04554 0.00012 -0.02004 0.00290 -0.01270 2.03285 A28 2.62289 -0.00207 -0.08106 -0.00579 -0.09507 2.52783 D1 3.13988 0.00002 -0.01895 0.00262 -0.01520 3.12468 D2 0.07544 -0.00095 -0.05526 0.00532 -0.05104 0.02440 D3 0.04939 -0.00154 -0.00995 -0.02659 -0.03743 0.01196 D4 -3.01505 -0.00251 -0.04625 -0.02389 -0.07327 -3.08832 D5 -1.98242 0.00041 0.00659 -0.00380 -0.00072 -1.98314 D6 1.23633 -0.00056 -0.02972 -0.00110 -0.03656 1.19977 D7 1.98102 -0.00008 0.20211 0.04790 0.25020 2.23122 D8 -2.24927 -0.00080 0.18855 0.04504 0.23536 -2.01390 D9 -0.25724 -0.00051 0.20650 0.04701 0.25085 -0.00638 D10 1.80103 0.00115 0.01251 -0.01862 -0.00395 1.79708 D11 -0.23014 0.00030 0.00847 -0.02348 -0.01547 -0.24561 D12 -2.39775 0.00075 0.00219 -0.01516 -0.01242 -2.41017 D13 -1.26645 0.00021 -0.02282 -0.01580 -0.03840 -1.30485 D14 2.98556 -0.00064 -0.02686 -0.02067 -0.04992 2.93564 D15 0.81795 -0.00018 -0.03314 -0.01234 -0.04687 0.77108 D16 -2.79547 -0.00007 0.00167 -0.04628 -0.04325 -2.83872 D17 -0.77319 -0.00046 -0.00635 -0.05207 -0.05705 -0.83025 D18 1.36631 -0.00055 -0.00595 -0.03684 -0.04451 1.32180 D19 -0.72485 0.00045 -0.00438 -0.03330 -0.03776 -0.76260 D20 1.29743 0.00007 -0.01240 -0.03909 -0.05156 1.24587 D21 -2.84625 -0.00003 -0.01200 -0.02386 -0.03901 -2.88527 D22 1.31581 0.00022 -0.00360 -0.03974 -0.04120 1.27461 D23 -2.94510 -0.00017 -0.01163 -0.04553 -0.05500 -3.00010 D24 -0.80559 -0.00026 -0.01122 -0.03030 -0.04246 -0.84805 D25 2.72222 0.00066 0.05566 0.05625 0.12104 2.84326 D26 -0.42448 0.00089 0.04601 0.07226 0.12596 -0.29852 D27 0.58941 0.00091 0.04488 0.07701 0.12537 0.71478 D28 -2.55728 0.00113 0.03523 0.09302 0.13029 -2.42699 D29 -1.42388 0.00078 0.05612 0.07600 0.13557 -1.28831 D30 1.71261 0.00100 0.04647 0.09201 0.14049 1.85310 D31 -3.13501 -0.00028 0.01120 -0.02554 -0.00810 3.14007 D32 -0.02382 0.00095 0.01330 -0.02198 0.00350 -0.02032 D33 0.00130 -0.00004 0.00123 -0.00898 -0.00301 -0.00171 D34 3.11249 0.00118 0.00332 -0.00542 0.00860 3.12108 D35 -0.00293 -0.00113 -0.20104 -0.06191 -0.25724 -0.26017 D36 3.10954 0.00004 -0.19897 -0.05853 -0.24611 2.86344 Item Value Threshold Converged? Maximum Force 0.002510 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.300569 0.001800 NO RMS Displacement 0.061006 0.001200 NO Predicted change in Energy=-9.643260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015116 0.737298 -0.496077 2 1 0 0.180390 1.282737 0.415750 3 1 0 0.793803 0.802992 -1.232012 4 6 0 -1.088884 0.054518 -0.713809 5 1 0 -1.216113 -0.463813 -1.649872 6 6 0 -2.264895 -0.041344 0.233337 7 1 0 -3.048894 0.611157 -0.144988 8 1 0 -1.992009 0.319032 1.218177 9 6 0 -2.849033 -1.468292 0.334135 10 1 0 -3.842619 -1.405088 0.766318 11 1 0 -2.982023 -1.867256 -0.669872 12 6 0 -2.045084 -2.456845 1.154995 13 1 0 -2.592870 -3.335101 1.452403 14 6 0 -0.786579 -2.338864 1.520289 15 1 0 -0.305680 -3.099426 2.106422 16 1 0 -0.186187 -1.502399 1.241926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075289 0.000000 3 H 1.073438 1.822512 0.000000 4 C 1.316211 2.096540 2.091234 0.000000 5 H 2.071192 3.044249 2.412295 1.077529 0.000000 6 C 2.517296 2.786733 3.495109 1.513035 2.196565 7 H 3.086637 3.345702 3.998092 2.115430 2.603713 8 H 2.672483 2.508373 3.741443 2.148993 3.072551 9 C 3.709074 4.092948 4.569661 2.552501 2.758929 10 H 4.589725 4.850969 5.510477 3.450258 3.690868 11 H 3.974512 4.593679 4.658658 2.697985 2.459368 12 C 4.144033 4.414034 4.937977 3.273177 3.539301 13 H 5.213693 5.485440 5.983264 4.294643 4.445657 14 C 3.764468 3.907817 4.465874 3.287987 3.708132 15 H 4.647189 4.722075 5.251940 4.302845 4.678151 16 H 2.842080 2.928128 3.520735 2.657772 3.240664 6 7 8 9 10 6 C 0.000000 7 H 1.087907 0.000000 8 H 1.083627 1.749446 0.000000 9 C 1.545173 2.143271 2.170380 0.000000 10 H 2.152459 2.350685 2.569343 1.085353 0.000000 11 H 2.159633 2.534267 3.053640 1.088526 1.736913 12 C 2.594690 3.479975 2.777104 1.515711 2.118583 13 H 3.527396 4.281655 3.710605 2.191145 2.399487 14 C 3.019977 4.073554 2.934067 2.533491 3.283260 15 H 4.086421 5.134443 3.913891 3.502891 4.144467 16 H 2.733672 3.819128 2.564989 2.813538 3.688519 11 12 13 14 15 11 H 0.000000 12 C 2.134387 0.000000 13 H 2.609609 1.076965 0.000000 14 C 3.136749 1.315749 2.063925 0.000000 15 H 4.048317 2.084143 2.390507 1.073904 0.000000 16 H 3.406581 2.091416 3.032362 1.066597 1.819925 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287754 0.698491 0.019237 2 1 0 -2.356929 0.994708 1.050604 3 1 0 -2.986881 1.160658 -0.651503 4 6 0 -1.420200 -0.200556 -0.394859 5 1 0 -1.398651 -0.476712 -1.436177 6 6 0 -0.444075 -0.951130 0.484399 7 1 0 -0.835518 -1.955450 0.631560 8 1 0 -0.373843 -0.485616 1.460417 9 6 0 0.961983 -1.082005 -0.142842 10 1 0 1.499616 -1.869457 0.375677 11 1 0 0.859165 -1.415815 -1.173807 12 6 0 1.819965 0.167120 -0.112304 13 1 0 2.868731 -0.011211 -0.280055 14 6 0 1.409964 1.400384 0.093015 15 1 0 2.102107 2.221478 0.096649 16 1 0 0.382908 1.643592 0.246756 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7411091 2.4012557 1.8551061 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 220.8925845938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.688488013 A.U. after 11 cycles Convg = 0.4375D-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 -0.000032839 0.002636870 -0.000365824 2 1 -0.000326773 -0.000863147 0.000345850 3 1 0.000225841 -0.000994587 0.000185919 4 6 -0.000778721 0.000045409 -0.000745855 5 1 0.000302474 0.000070866 0.000252687 6 6 0.001413169 -0.000216361 -0.001361177 7 1 -0.000164309 -0.000365880 -0.000015725 8 1 0.000202855 -0.000232070 0.000073873 9 6 -0.000202392 0.000058950 0.000945299 10 1 -0.000367637 0.000335683 0.000632052 11 1 -0.000272050 -0.000268559 0.000268761 12 6 -0.000567145 -0.000009897 -0.000503863 13 1 0.000038612 -0.000262949 -0.000709444 14 6 -0.000876797 -0.002226185 0.001304224 15 1 -0.000265703 -0.000119511 -0.000049365 16 1 0.001671413 0.002411366 -0.000257410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636870 RMS 0.000838630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003136279 RMS 0.000528016 Search for a local minimum. Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.24D+00 RLast= 7.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00499 0.00997 0.01153 0.01548 Eigenvalues --- 0.01765 0.02081 0.02719 0.03483 0.04412 Eigenvalues --- 0.04827 0.05133 0.05420 0.05925 0.08721 Eigenvalues --- 0.09434 0.09781 0.11077 0.12534 0.13259 Eigenvalues --- 0.13834 0.14729 0.15967 0.16099 0.16323 Eigenvalues --- 0.19703 0.22538 0.27572 0.28153 0.28505 Eigenvalues --- 0.37113 0.37216 0.37223 0.37230 0.37233 Eigenvalues --- 0.37241 0.37262 0.37278 0.37618 0.47113 Eigenvalues --- 0.51838 0.621351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59602944D-04. Quartic linear search produced a step of 0.57047. Iteration 1 RMS(Cart)= 0.06180400 RMS(Int)= 0.01231749 Iteration 2 RMS(Cart)= 0.00914377 RMS(Int)= 0.00344504 Iteration 3 RMS(Cart)= 0.00028818 RMS(Int)= 0.00344094 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00344094 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00344094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 -0.00019 0.00026 -0.00100 -0.00074 2.03127 R2 2.02850 -0.00002 0.00082 -0.00075 0.00007 2.02858 R3 2.48728 0.00035 -0.00151 0.00197 0.00200 2.48928 R4 5.37075 0.00044 0.10056 0.03163 0.12974 5.50050 R5 2.03623 -0.00029 -0.00021 -0.00114 -0.00136 2.03488 R6 2.85922 -0.00042 -0.00227 -0.00123 -0.00061 2.85861 R7 2.05585 -0.00010 0.00052 -0.00078 -0.00027 2.05558 R8 2.04776 0.00004 0.00020 -0.00019 0.00001 2.04776 R9 2.91995 0.00030 0.00029 -0.00151 0.00050 2.92045 R10 2.05102 0.00061 0.00067 0.00163 0.00231 2.05333 R11 2.05702 -0.00012 0.00132 -0.00167 -0.00035 2.05666 R12 2.86428 -0.00042 -0.00408 -0.00038 -0.00350 2.86078 R13 2.03517 0.00000 0.00128 -0.00057 0.00071 2.03588 R14 2.48641 0.00060 0.00051 -0.00115 -0.00150 2.48491 R15 2.02938 -0.00006 0.00020 -0.00035 -0.00014 2.02924 R16 2.01558 0.00314 -0.00608 0.00989 0.00173 2.01731 A1 2.02509 0.00053 -0.00368 0.00708 0.00312 2.02821 A2 2.13215 -0.00015 0.00501 -0.00619 -0.00161 2.13053 A3 1.46265 -0.00071 0.00094 -0.00427 -0.00233 1.46031 A4 2.12562 -0.00036 -0.00092 -0.00067 -0.00118 2.12444 A5 2.11632 -0.00040 -0.02290 0.01244 -0.00633 2.10999 A6 1.19496 0.00016 0.01236 -0.01720 -0.01143 1.18353 A7 2.08550 0.00007 0.00223 0.00217 0.00161 2.08712 A8 2.19106 -0.00060 -0.00312 -0.00942 -0.00738 2.18369 A9 2.00596 0.00053 0.00184 0.00711 0.00622 2.01217 A10 1.88014 -0.00007 0.00704 -0.00248 0.00718 1.88732 A11 1.93063 -0.00053 0.00045 -0.00627 -0.00322 1.92741 A12 1.97488 0.00127 -0.00179 0.01172 0.00131 1.97619 A13 1.87346 0.00034 0.00189 -0.00119 -0.00044 1.87303 A14 1.87983 -0.00063 -0.00681 0.00073 -0.00365 1.87617 A15 1.92094 -0.00041 -0.00057 -0.00291 -0.00109 1.91985 A16 1.89471 0.00014 -0.00667 0.00520 0.00210 1.89680 A17 1.90127 -0.00023 0.00126 -0.00034 -0.00076 1.90052 A18 2.02318 0.00035 0.01014 0.00018 0.00694 2.03013 A19 1.85123 0.00009 -0.00416 0.00385 -0.00076 1.85047 A20 1.88378 -0.00012 -0.00091 -0.00378 -0.00354 1.88024 A21 1.90210 -0.00025 -0.00083 -0.00469 -0.00459 1.89750 A22 1.99504 -0.00020 -0.01236 0.00262 -0.00603 1.98901 A23 2.21331 -0.00004 0.01733 -0.00091 0.00888 2.22219 A24 2.07483 0.00023 -0.00496 -0.00171 -0.00288 2.07196 A25 2.11338 -0.00012 -0.00503 -0.00296 -0.00282 2.11056 A26 2.13682 -0.00033 0.01240 0.00170 0.00348 2.14030 A27 2.03285 0.00046 -0.00724 0.00095 -0.00087 2.03198 A28 2.52783 -0.00021 -0.05423 -0.01447 -0.07735 2.45047 D1 3.12468 0.00055 -0.00867 0.01574 0.00846 3.13314 D2 0.02440 0.00028 -0.02912 0.02003 -0.00957 0.01483 D3 0.01196 -0.00052 -0.02135 0.00585 -0.01638 -0.00442 D4 -3.08832 -0.00079 -0.04180 0.01014 -0.03441 -3.12274 D5 -1.98314 -0.00018 -0.00041 -0.00038 -0.00335 -1.98649 D6 1.19977 -0.00045 -0.02086 0.00391 -0.02139 1.17838 D7 2.23122 -0.00035 0.14273 0.06904 0.21135 2.44257 D8 -2.01390 -0.00024 0.13427 0.07705 0.21244 -1.80146 D9 -0.00638 -0.00053 0.14310 0.06602 0.20661 0.20023 D10 1.79708 0.00015 -0.00225 -0.04315 -0.04362 1.75346 D11 -0.24561 0.00007 -0.00882 -0.03681 -0.04552 -0.29112 D12 -2.41017 0.00008 -0.00708 -0.03684 -0.04258 -2.45275 D13 -1.30485 -0.00010 -0.02191 -0.03895 -0.06089 -1.36574 D14 2.93564 -0.00018 -0.02848 -0.03261 -0.06278 2.87286 D15 0.77108 -0.00017 -0.02674 -0.03265 -0.05984 0.71124 D16 -2.83872 -0.00012 -0.02467 -0.03938 -0.06399 -2.90271 D17 -0.83025 -0.00005 -0.03255 -0.03222 -0.06417 -0.89442 D18 1.32180 -0.00031 -0.02539 -0.03860 -0.06583 1.25597 D19 -0.76260 0.00014 -0.02154 -0.03493 -0.05671 -0.81932 D20 1.24587 0.00020 -0.02941 -0.02777 -0.05689 1.18898 D21 -2.88527 -0.00005 -0.02226 -0.03415 -0.05855 -2.94382 D22 1.27461 -0.00003 -0.02350 -0.03752 -0.05989 1.21472 D23 -3.00010 0.00003 -0.03138 -0.03036 -0.06007 -3.06017 D24 -0.84805 -0.00023 -0.02422 -0.03673 -0.06173 -0.90978 D25 2.84326 0.00082 0.06905 0.08679 0.16158 3.00484 D26 -0.29852 0.00086 0.07186 0.07757 0.15384 -0.14468 D27 0.71478 0.00049 0.07152 0.08281 0.15683 0.87161 D28 -2.42699 0.00053 0.07432 0.07359 0.14909 -2.27791 D29 -1.28831 0.00057 0.07734 0.08269 0.16192 -1.12639 D30 1.85310 0.00062 0.08015 0.07347 0.15418 2.00728 D31 3.14007 -0.00004 -0.00462 0.00568 0.00574 -3.13737 D32 -0.02032 0.00046 0.00200 -0.01485 -0.00510 -0.02542 D33 -0.00171 0.00001 -0.00172 -0.00392 -0.00232 -0.00403 D34 3.12108 0.00050 0.00490 -0.02445 -0.01316 3.10792 D35 -0.26017 -0.00055 -0.14675 -0.08088 -0.22233 -0.48250 D36 2.86344 -0.00008 -0.14040 -0.10056 -0.23274 2.63069 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.304183 0.001800 NO RMS Displacement 0.065376 0.001200 NO Predicted change in Energy=-2.857803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010442 0.746967 -0.519252 2 1 0 0.152014 1.341541 0.364970 3 1 0 0.807476 0.769023 -1.238002 4 6 0 -1.079626 0.033925 -0.715503 5 1 0 -1.182931 -0.541305 -1.619916 6 6 0 -2.256791 -0.034801 0.232051 7 1 0 -3.037254 0.619802 -0.149530 8 1 0 -1.976202 0.334624 1.211362 9 6 0 -2.858581 -1.452968 0.354596 10 1 0 -3.825260 -1.379581 0.845299 11 1 0 -3.056828 -1.839088 -0.643449 12 6 0 -2.032328 -2.469402 1.113500 13 1 0 -2.541415 -3.402050 1.291436 14 6 0 -0.799891 -2.329080 1.549988 15 1 0 -0.307310 -3.124275 2.077374 16 1 0 -0.227077 -1.444027 1.382201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074899 0.000000 3 H 1.073476 1.823986 0.000000 4 C 1.317268 2.096240 2.091538 0.000000 5 H 2.072497 3.044168 2.413408 1.076812 0.000000 6 C 2.513158 2.777467 3.492409 1.512712 2.199887 7 H 3.072673 3.310143 3.998624 2.120350 2.636042 8 H 2.666797 2.501912 3.733222 2.146410 3.068007 9 C 3.719492 4.107685 4.573138 2.553555 2.745475 10 H 4.593127 4.842926 5.515332 3.460145 3.709703 11 H 4.013883 4.629253 4.699850 2.724462 2.479763 12 C 4.145337 4.455888 4.907285 3.243383 3.451174 13 H 5.196625 5.533042 5.917008 4.239168 4.301780 14 C 3.794794 3.972889 4.467075 3.285497 3.659393 15 H 4.672252 4.804874 5.233759 4.286124 4.594388 16 H 2.910738 2.989625 3.582367 2.703987 3.277388 6 7 8 9 10 6 C 0.000000 7 H 1.087764 0.000000 8 H 1.083630 1.749053 0.000000 9 C 1.545435 2.140664 2.169823 0.000000 10 H 2.155134 2.368157 2.547846 1.086573 0.000000 11 H 2.159170 2.508083 3.055013 1.088340 1.737240 12 C 2.598965 3.485441 2.806295 1.513858 2.115241 13 H 3.541423 4.300875 3.780028 2.185676 2.436734 14 C 3.020469 4.073090 2.931501 2.536679 3.248229 15 H 4.092743 5.140993 3.936897 3.502887 4.115573 16 H 2.725528 3.808239 2.500445 2.825044 3.638590 11 12 13 14 15 11 H 0.000000 12 C 2.129264 0.000000 13 H 2.540133 1.077341 0.000000 14 C 3.185125 1.314958 2.061800 0.000000 15 H 4.076080 2.081730 2.384551 1.073828 0.000000 16 H 3.502403 2.093449 3.032863 1.067515 1.820147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302250 0.686797 -0.004892 2 1 0 2.416215 0.935930 -1.044293 3 1 0 2.963932 1.185668 0.677498 4 6 0 1.405801 -0.183988 0.411409 5 1 0 1.331448 -0.409492 1.461716 6 6 0 0.453101 -0.946808 -0.482327 7 1 0 0.850213 -1.949717 -0.622712 8 1 0 0.397357 -0.482234 -1.459731 9 6 0 -0.964211 -1.088000 0.117390 10 1 0 -1.508969 -1.837777 -0.449810 11 1 0 -0.881151 -1.478802 1.129742 12 6 0 -1.807687 0.168698 0.149417 13 1 0 -2.829092 0.002586 0.449087 14 6 0 -1.423825 1.393968 -0.134266 15 1 0 -2.112155 2.215932 -0.073584 16 1 0 -0.420368 1.633903 -0.408298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7415610 2.3914191 1.8567336 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 220.8455588024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.688949113 A.U. after 13 cycles Convg = 0.5437D-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 -0.000580560 -0.000118603 -0.000706036 2 1 -0.000088918 -0.000490844 0.000419642 3 1 -0.000298258 0.000292147 -0.000162041 4 6 0.001070232 0.000145822 0.000597584 5 1 0.000062183 0.000071664 -0.000063048 6 6 -0.000117477 -0.000905072 -0.000670323 7 1 -0.000084814 -0.000170237 0.000030055 8 1 0.000089496 0.000134019 0.000154222 9 6 0.000117106 0.000650194 0.000760073 10 1 -0.000162824 0.000696084 0.000165456 11 1 -0.000067908 -0.000167290 0.000062933 12 6 -0.000944455 -0.001089778 -0.001614362 13 1 -0.000252046 0.000195513 0.000029162 14 6 0.000319665 -0.001645023 0.000502309 15 1 -0.000123295 0.000160738 0.000291102 16 1 0.001061875 0.002240666 0.000203273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240666 RMS 0.000647662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002236494 RMS 0.000417245 Search for a local minimum. Step number 13 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.61D+00 RLast= 6.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00508 0.01016 0.01286 0.01566 Eigenvalues --- 0.01774 0.02115 0.02766 0.03468 0.04381 Eigenvalues --- 0.04790 0.05199 0.05504 0.05951 0.08749 Eigenvalues --- 0.09420 0.09910 0.11221 0.12762 0.13283 Eigenvalues --- 0.13786 0.14813 0.15963 0.16122 0.16312 Eigenvalues --- 0.19780 0.22775 0.27454 0.28269 0.28580 Eigenvalues --- 0.37110 0.37219 0.37224 0.37230 0.37232 Eigenvalues --- 0.37241 0.37258 0.37291 0.37608 0.46310 Eigenvalues --- 0.52306 0.618581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74328268D-04. Quartic linear search produced a step of 0.44081. Iteration 1 RMS(Cart)= 0.04275723 RMS(Int)= 0.00369554 Iteration 2 RMS(Cart)= 0.00281571 RMS(Int)= 0.00178825 Iteration 3 RMS(Cart)= 0.00003409 RMS(Int)= 0.00178814 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00178814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03127 0.00006 -0.00032 0.00028 -0.00004 2.03122 R2 2.02858 -0.00011 0.00003 -0.00050 -0.00047 2.02811 R3 2.48928 -0.00090 0.00088 -0.00230 -0.00041 2.48886 R4 5.50050 -0.00007 0.05719 0.02165 0.07772 5.57822 R5 2.03488 0.00001 -0.00060 0.00014 -0.00045 2.03443 R6 2.85861 -0.00001 -0.00027 -0.00039 0.00058 2.85919 R7 2.05558 -0.00005 -0.00012 -0.00017 -0.00029 2.05528 R8 2.04776 0.00021 0.00000 0.00067 0.00067 2.04844 R9 2.92045 -0.00071 0.00022 -0.00461 -0.00335 2.91710 R10 2.05333 0.00027 0.00102 0.00054 0.00156 2.05489 R11 2.05666 0.00001 -0.00016 -0.00012 -0.00027 2.05639 R12 2.86078 -0.00009 -0.00154 0.00030 -0.00091 2.85986 R13 2.03588 -0.00005 0.00031 -0.00022 0.00009 2.03597 R14 2.48491 0.00152 -0.00066 0.00310 0.00183 2.48674 R15 2.02924 -0.00003 -0.00006 -0.00016 -0.00022 2.02902 R16 2.01731 0.00224 0.00076 0.00448 0.00415 2.02146 A1 2.02821 0.00022 0.00138 0.00201 0.00329 2.03150 A2 2.13053 -0.00017 -0.00071 -0.00172 -0.00272 2.12781 A3 1.46031 -0.00055 -0.00103 -0.00260 -0.00299 1.45732 A4 2.12444 -0.00005 -0.00052 -0.00029 -0.00059 2.12385 A5 2.10999 0.00038 -0.00279 0.01393 0.01333 2.12332 A6 1.18353 0.00009 -0.00504 -0.01016 -0.01877 1.16476 A7 2.08712 -0.00012 0.00071 0.00049 0.00016 2.08727 A8 2.18369 0.00004 -0.00325 -0.00257 -0.00380 2.17989 A9 2.01217 0.00008 0.00274 0.00185 0.00357 2.01575 A10 1.88732 -0.00011 0.00316 -0.00058 0.00392 1.89124 A11 1.92741 -0.00035 -0.00142 -0.00187 -0.00251 1.92490 A12 1.97619 0.00084 0.00058 0.00421 0.00132 1.97751 A13 1.87303 0.00013 -0.00019 -0.00133 -0.00197 1.87106 A14 1.87617 -0.00049 -0.00161 -0.00167 -0.00219 1.87399 A15 1.91985 -0.00006 -0.00048 0.00093 0.00131 1.92115 A16 1.89680 -0.00050 0.00092 -0.00508 -0.00257 1.89424 A17 1.90052 -0.00008 -0.00033 0.00095 0.00068 1.90119 A18 2.03013 0.00040 0.00306 -0.00004 0.00011 2.03023 A19 1.85047 0.00014 -0.00034 0.00129 0.00059 1.85107 A20 1.88024 0.00029 -0.00156 0.00480 0.00444 1.88468 A21 1.89750 -0.00027 -0.00203 -0.00176 -0.00317 1.89433 A22 1.98901 -0.00003 -0.00266 0.00003 -0.00033 1.98868 A23 2.22219 -0.00046 0.00392 -0.00244 -0.00350 2.21869 A24 2.07196 0.00050 -0.00127 0.00265 0.00359 2.07554 A25 2.11056 0.00015 -0.00124 0.00164 0.00351 2.11407 A26 2.14030 -0.00027 0.00153 -0.00103 -0.00588 2.13442 A27 2.03198 0.00013 -0.00038 -0.00011 0.00266 2.03464 A28 2.45047 -0.00027 -0.03410 -0.01514 -0.05441 2.39606 D1 3.13314 0.00018 0.00373 0.00129 0.00581 3.13895 D2 0.01483 0.00037 -0.00422 0.01358 0.00909 0.02392 D3 -0.00442 0.00012 -0.00722 0.00178 -0.00588 -0.01030 D4 -3.12274 0.00031 -0.01517 0.01407 -0.00260 -3.12533 D5 -1.98649 -0.00038 -0.00148 -0.00979 -0.01265 -1.99914 D6 1.17838 -0.00019 -0.00943 0.00250 -0.00936 1.16901 D7 2.44257 -0.00007 0.09316 0.04189 0.13490 2.57746 D8 -1.80146 -0.00007 0.09365 0.04514 0.13937 -1.66210 D9 0.20023 -0.00016 0.09108 0.03759 0.12725 0.32748 D10 1.75346 -0.00015 -0.01923 -0.02129 -0.03968 1.71378 D11 -0.29112 -0.00005 -0.02007 -0.01830 -0.03820 -0.32932 D12 -2.45275 -0.00032 -0.01877 -0.02119 -0.03896 -2.49170 D13 -1.36574 0.00003 -0.02684 -0.00945 -0.03648 -1.40222 D14 2.87286 0.00014 -0.02768 -0.00646 -0.03500 2.83786 D15 0.71124 -0.00014 -0.02638 -0.00935 -0.03576 0.67548 D16 -2.90271 0.00015 -0.02821 -0.02313 -0.05189 -2.95460 D17 -0.89442 0.00000 -0.02829 -0.02381 -0.05220 -0.94662 D18 1.25597 -0.00013 -0.02902 -0.02541 -0.05580 1.20018 D19 -0.81932 0.00019 -0.02500 -0.02243 -0.04768 -0.86699 D20 1.18898 0.00005 -0.02508 -0.02312 -0.04799 1.14099 D21 -2.94382 -0.00008 -0.02581 -0.02471 -0.05158 -2.99540 D22 1.21472 0.00004 -0.02640 -0.02446 -0.05056 1.16416 D23 -3.06017 -0.00011 -0.02648 -0.02515 -0.05087 -3.11104 D24 -0.90978 -0.00023 -0.02721 -0.02675 -0.05447 -0.96425 D25 3.00484 0.00006 0.07123 0.01193 0.08524 3.09008 D26 -0.14468 0.00044 0.06781 0.04956 0.11857 -0.02610 D27 0.87161 0.00021 0.06913 0.01484 0.08503 0.95664 D28 -2.27791 0.00059 0.06572 0.05248 0.11836 -2.15954 D29 -1.12639 0.00003 0.07137 0.01174 0.08365 -1.04275 D30 2.00728 0.00041 0.06796 0.04937 0.11698 2.12426 D31 -3.13737 -0.00038 0.00253 -0.03375 -0.02893 3.11688 D32 -0.02542 0.00019 -0.00225 -0.01261 -0.01185 -0.03727 D33 -0.00403 0.00002 -0.00102 0.00545 0.00585 0.00182 D34 3.10792 0.00058 -0.00580 0.02659 0.02294 3.13086 D35 -0.48250 -0.00028 -0.09801 -0.04198 -0.13683 -0.61933 D36 2.63069 0.00026 -0.10259 -0.02170 -0.12046 2.51024 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.193494 0.001800 NO RMS Displacement 0.043374 0.001200 NO Predicted change in Energy=-1.185665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008815 0.750362 -0.532932 2 1 0 0.134421 1.372559 0.334508 3 1 0 0.811875 0.756541 -1.244882 4 6 0 -1.067732 0.012770 -0.710754 5 1 0 -1.155682 -0.594963 -1.595023 6 6 0 -2.249124 -0.036203 0.233248 7 1 0 -3.023822 0.622230 -0.153020 8 1 0 -1.965965 0.340132 1.209578 9 6 0 -2.866018 -1.444917 0.366900 10 1 0 -3.809256 -1.359885 0.901231 11 1 0 -3.114470 -1.817080 -0.625037 12 6 0 -2.021125 -2.483329 1.072704 13 1 0 -2.507808 -3.437462 1.189043 14 6 0 -0.809173 -2.323556 1.559844 15 1 0 -0.304002 -3.124957 2.065225 16 1 0 -0.272495 -1.402936 1.466488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074876 0.000000 3 H 1.073227 1.825622 0.000000 4 C 1.317048 2.094463 2.090792 0.000000 5 H 2.072194 3.042795 2.412560 1.076571 0.000000 6 C 2.510777 2.770587 3.490419 1.513018 2.202363 7 H 3.059025 3.282557 3.990335 2.123393 2.655349 8 H 2.665405 2.498655 3.730170 2.145149 3.065412 9 C 3.727414 4.116049 4.579428 2.553434 2.738032 10 H 4.592127 4.831151 5.517238 3.463904 3.722613 11 H 4.044150 4.652936 4.735390 2.746786 2.504255 12 C 4.141917 4.478748 4.888134 3.212505 3.381078 13 H 5.180392 5.554090 5.876560 4.193704 4.202270 14 C 3.807596 4.006630 4.470043 3.268163 3.614040 15 H 4.676149 4.838930 5.221878 4.258482 4.530302 16 H 2.951865 3.024951 3.631904 2.716065 3.287201 6 7 8 9 10 6 C 0.000000 7 H 1.087609 0.000000 8 H 1.083987 1.747946 0.000000 9 C 1.543664 2.137362 2.169471 0.000000 10 H 2.152289 2.378473 2.526432 1.087399 0.000000 11 H 2.158008 2.486212 3.055886 1.088197 1.738173 12 C 2.597133 3.486015 2.827315 1.513375 2.118712 13 H 3.542461 4.306798 3.816312 2.185056 2.468386 14 C 3.010864 4.064016 2.925079 2.534903 3.219150 15 H 4.084120 5.134144 3.937143 3.502965 4.093551 16 H 2.701093 3.780728 2.443794 2.817307 3.581905 11 12 13 14 15 11 H 0.000000 12 C 2.126409 0.000000 13 H 2.506903 1.077389 0.000000 14 C 3.216305 1.315925 2.064859 0.000000 15 H 4.104483 2.084536 2.392094 1.073709 0.000000 16 H 3.552860 2.092850 3.035276 1.069710 1.823413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312669 0.671973 0.004174 2 1 0 2.453885 0.889060 -1.039038 3 1 0 2.960574 1.183576 0.689956 4 6 0 1.389479 -0.169567 0.421484 5 1 0 1.282237 -0.361322 1.475398 6 6 0 0.452589 -0.943511 -0.479888 7 1 0 0.854380 -1.945479 -0.612248 8 1 0 0.408931 -0.483476 -1.460444 9 6 0 -0.970346 -1.090468 0.100249 10 1 0 -1.517758 -1.809223 -0.504869 11 1 0 -0.902618 -1.524748 1.095732 12 6 0 -1.795505 0.175476 0.182710 13 1 0 -2.798046 0.021049 0.545795 14 6 0 -1.422981 1.390039 -0.160395 15 1 0 -2.098695 2.220778 -0.082069 16 1 0 -0.438324 1.606137 -0.518209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7500810 2.3916978 1.8641533 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 220.9682960088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689065088 A.U. after 11 cycles Convg = 0.3526D-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 -0.000377155 -0.001098437 -0.000127673 2 1 0.000156961 -0.000067788 0.000148768 3 1 -0.000196914 0.000671973 -0.000236066 4 6 0.000504954 0.000672523 0.000220142 5 1 -0.000121391 -0.000044516 -0.000049871 6 6 -0.000078627 -0.000679879 -0.000313494 7 1 0.000054260 0.000041276 -0.000111565 8 1 -0.000028577 0.000092127 0.000062430 9 6 0.000407499 0.000004197 -0.000474423 10 1 0.000173699 -0.000033826 0.000123005 11 1 -0.000094149 0.000261039 -0.000133946 12 6 -0.000938675 -0.000142981 0.001427601 13 1 0.000326511 -0.000092110 -0.000547386 14 6 -0.000795688 0.000064691 0.000140852 15 1 0.000070094 0.000007645 -0.000322697 16 1 0.000937199 0.000344066 0.000194323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427601 RMS 0.000433543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000693631 RMS 0.000217726 Search for a local minimum. Step number 14 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 9.78D-01 RLast= 4.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00529 0.01037 0.01523 0.01600 Eigenvalues --- 0.01752 0.02250 0.02823 0.03451 0.04338 Eigenvalues --- 0.04746 0.05222 0.05419 0.05906 0.08735 Eigenvalues --- 0.09475 0.09868 0.11763 0.12877 0.13341 Eigenvalues --- 0.13626 0.14914 0.15965 0.16159 0.16344 Eigenvalues --- 0.19768 0.22950 0.27283 0.28208 0.28511 Eigenvalues --- 0.37102 0.37203 0.37219 0.37230 0.37233 Eigenvalues --- 0.37241 0.37267 0.37308 0.37596 0.45961 Eigenvalues --- 0.52055 0.616801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.87868166D-05. Quartic linear search produced a step of -0.11901. Iteration 1 RMS(Cart)= 0.00679155 RMS(Int)= 0.00012967 Iteration 2 RMS(Cart)= 0.00006369 RMS(Int)= 0.00011199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03122 0.00010 0.00001 0.00021 0.00022 2.03144 R2 2.02811 0.00001 0.00006 -0.00012 -0.00006 2.02805 R3 2.48886 -0.00057 0.00005 -0.00141 -0.00143 2.48743 R4 5.57822 0.00009 -0.00925 0.02714 0.01795 5.59617 R5 2.03443 0.00008 0.00005 0.00011 0.00017 2.03459 R6 2.85919 -0.00012 -0.00007 -0.00058 -0.00071 2.85848 R7 2.05528 0.00003 0.00003 0.00006 0.00009 2.05538 R8 2.04844 0.00008 -0.00008 0.00041 0.00033 2.04877 R9 2.91710 -0.00032 0.00040 -0.00249 -0.00215 2.91495 R10 2.05489 -0.00009 -0.00019 0.00013 -0.00005 2.05483 R11 2.05639 0.00005 0.00003 0.00008 0.00011 2.05650 R12 2.85986 0.00002 0.00011 0.00006 0.00016 2.86003 R13 2.03597 -0.00013 -0.00001 -0.00031 -0.00032 2.03564 R14 2.48674 0.00015 -0.00022 0.00098 0.00081 2.48755 R15 2.02902 -0.00012 0.00003 -0.00027 -0.00024 2.02878 R16 2.02146 0.00069 -0.00049 0.00347 0.00304 2.02450 A1 2.03150 -0.00013 -0.00039 -0.00015 -0.00054 2.03096 A2 2.12781 0.00009 0.00032 0.00036 0.00070 2.12851 A3 1.45732 -0.00025 0.00036 -0.00249 -0.00217 1.45516 A4 2.12385 0.00004 0.00007 -0.00018 -0.00014 2.12371 A5 2.12332 0.00051 -0.00159 0.01140 0.00969 2.13301 A6 1.16476 0.00012 0.00223 -0.00392 -0.00149 1.16327 A7 2.08727 -0.00005 -0.00002 0.00011 0.00014 2.08741 A8 2.17989 0.00033 0.00045 -0.00007 0.00029 2.18018 A9 2.01575 -0.00028 -0.00043 -0.00018 -0.00057 2.01518 A10 1.89124 -0.00023 -0.00047 -0.00126 -0.00181 1.88944 A11 1.92490 -0.00002 0.00030 -0.00031 -0.00005 1.92486 A12 1.97751 0.00029 -0.00016 0.00212 0.00214 1.97965 A13 1.87106 0.00003 0.00023 -0.00104 -0.00078 1.87027 A14 1.87399 0.00001 0.00026 -0.00063 -0.00043 1.87355 A15 1.92115 -0.00010 -0.00016 0.00090 0.00070 1.92186 A16 1.89424 0.00008 0.00031 -0.00185 -0.00164 1.89260 A17 1.90119 -0.00030 -0.00008 -0.00071 -0.00083 1.90037 A18 2.03023 0.00009 -0.00001 0.00059 0.00079 2.03103 A19 1.85107 0.00006 -0.00007 0.00070 0.00065 1.85172 A20 1.88468 -0.00022 -0.00053 -0.00061 -0.00123 1.88345 A21 1.89433 0.00029 0.00038 0.00191 0.00224 1.89658 A22 1.98868 0.00018 0.00004 0.00065 0.00048 1.98916 A23 2.21869 -0.00027 0.00042 -0.00120 -0.00050 2.21819 A24 2.07554 0.00010 -0.00043 0.00092 0.00028 2.07582 A25 2.11407 -0.00018 -0.00042 -0.00058 -0.00122 2.11285 A26 2.13442 0.00038 0.00070 0.00197 0.00306 2.13748 A27 2.03464 -0.00020 -0.00032 -0.00150 -0.00205 2.03259 A28 2.39606 -0.00043 0.00648 -0.01617 -0.00933 2.38673 D1 3.13895 0.00003 -0.00069 -0.00016 -0.00090 3.13805 D2 0.02392 0.00009 -0.00108 0.00643 0.00537 0.02929 D3 -0.01030 0.00038 0.00070 0.00435 0.00507 -0.00523 D4 -3.12533 0.00044 0.00031 0.01095 0.01134 -3.11399 D5 -1.99914 -0.00028 0.00151 -0.00736 -0.00578 -2.00492 D6 1.16901 -0.00022 0.00111 -0.00077 0.00049 1.16951 D7 2.57746 0.00007 -0.01605 0.02162 0.00556 2.58303 D8 -1.66210 -0.00015 -0.01659 0.02200 0.00537 -1.65672 D9 0.32748 -0.00014 -0.01514 0.01765 0.00258 0.33006 D10 1.71378 -0.00003 0.00472 -0.00878 -0.00410 1.70967 D11 -0.32932 0.00008 0.00455 -0.00662 -0.00208 -0.33140 D12 -2.49170 0.00001 0.00464 -0.00912 -0.00455 -2.49625 D13 -1.40222 0.00002 0.00434 -0.00243 0.00192 -1.40030 D14 2.83786 0.00013 0.00417 -0.00027 0.00395 2.84181 D15 0.67548 0.00006 0.00426 -0.00277 0.00148 0.67696 D16 -2.95460 0.00006 0.00618 -0.01141 -0.00518 -2.95978 D17 -0.94662 0.00001 0.00621 -0.01195 -0.00572 -0.95234 D18 1.20018 0.00022 0.00664 -0.00956 -0.00282 1.19735 D19 -0.86699 -0.00004 0.00567 -0.01212 -0.00643 -0.87343 D20 1.14099 -0.00009 0.00571 -0.01267 -0.00697 1.13402 D21 -2.99540 0.00012 0.00614 -0.01028 -0.00407 -2.99948 D22 1.16416 -0.00005 0.00602 -0.01324 -0.00724 1.15692 D23 -3.11104 -0.00010 0.00605 -0.01378 -0.00777 -3.11882 D24 -0.96425 0.00011 0.00648 -0.01139 -0.00488 -0.96913 D25 3.09008 0.00031 -0.01014 0.03726 0.02701 3.11709 D26 -0.02610 -0.00010 -0.01411 0.01974 0.00559 -0.02052 D27 0.95664 0.00031 -0.01012 0.03976 0.02958 0.98622 D28 -2.15954 -0.00010 -0.01409 0.02224 0.00815 -2.15139 D29 -1.04275 0.00021 -0.00996 0.03828 0.02831 -1.01444 D30 2.12426 -0.00020 -0.01392 0.02076 0.00688 2.13114 D31 3.11688 0.00044 0.00344 0.01357 0.01688 3.13377 D32 -0.03727 0.00010 0.00141 0.00247 0.00373 -0.03354 D33 0.00182 0.00001 -0.00070 -0.00472 -0.00549 -0.00367 D34 3.13086 -0.00033 -0.00273 -0.01582 -0.01865 3.11221 D35 -0.61933 0.00024 0.01628 -0.02258 -0.00651 -0.62584 D36 2.51024 -0.00008 0.01434 -0.03321 -0.01909 2.49115 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.031859 0.001800 NO RMS Displacement 0.006787 0.001200 NO Predicted change in Energy=-3.141149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008743 0.750433 -0.534449 2 1 0 0.134173 1.374504 0.331812 3 1 0 0.808270 0.762347 -1.250245 4 6 0 -1.064971 0.009445 -0.709669 5 1 0 -1.152646 -0.599225 -1.593427 6 6 0 -2.247657 -0.037491 0.232208 7 1 0 -3.020709 0.620347 -0.158488 8 1 0 -1.966677 0.343207 1.207671 9 6 0 -2.866674 -1.443654 0.369723 10 1 0 -3.807604 -1.354133 0.907323 11 1 0 -3.119577 -1.815587 -0.621238 12 6 0 -2.023704 -2.483009 1.076623 13 1 0 -2.502207 -3.443373 1.172184 14 6 0 -0.812685 -2.323197 1.567216 15 1 0 -0.303515 -3.130150 2.059303 16 1 0 -0.274118 -1.401156 1.480576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074991 0.000000 3 H 1.073196 1.825389 0.000000 4 C 1.316292 2.094281 2.090004 0.000000 5 H 2.071675 3.042705 2.411814 1.076659 0.000000 6 C 2.509966 2.770697 3.489427 1.512641 2.201713 7 H 3.055462 3.280613 3.984116 2.121771 2.652558 8 H 2.665164 2.498854 3.730598 2.144916 3.065449 9 C 3.728212 4.116860 4.582134 2.553962 2.739510 10 H 4.590469 4.828486 5.517325 3.463531 3.724572 11 H 4.047021 4.655306 4.740188 2.749540 2.508686 12 C 4.145062 4.482363 4.895582 3.212839 3.381797 13 H 5.177400 5.555957 5.874989 4.186762 4.190358 14 C 3.812996 4.011951 4.481759 3.269415 3.616258 15 H 4.678032 4.844347 5.228834 4.254890 4.524273 16 H 2.961363 3.031608 3.648245 2.722576 3.296119 6 7 8 9 10 6 C 0.000000 7 H 1.087659 0.000000 8 H 1.084162 1.747621 0.000000 9 C 1.542526 2.136079 2.169106 0.000000 10 H 2.150061 2.377757 2.521941 1.087371 0.000000 11 H 2.156442 2.481468 3.055238 1.088255 1.738625 12 C 2.596873 3.485733 2.829827 1.513461 2.117858 13 H 3.542370 4.307360 3.824426 2.185327 2.477728 14 C 3.010954 4.064218 2.927572 2.535045 3.216222 15 H 4.084423 5.134975 3.944058 3.502675 4.093890 16 H 2.704230 3.783750 2.445820 2.820841 3.579993 11 12 13 14 15 11 H 0.000000 12 C 2.128174 0.000000 13 H 2.499440 1.077217 0.000000 14 C 3.220055 1.316354 2.065267 0.000000 15 H 4.104094 2.084107 2.391513 1.073582 0.000000 16 H 3.561743 2.096338 3.038113 1.071317 1.823515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314268 0.671558 0.004689 2 1 0 2.456366 0.888596 -1.038531 3 1 0 2.967752 1.176704 0.689914 4 6 0 1.388831 -0.166222 0.422201 5 1 0 1.281805 -0.358298 1.476169 6 6 0 0.453266 -0.941882 -0.478440 7 1 0 0.857317 -1.943371 -0.607918 8 1 0 0.411569 -0.484376 -1.460457 9 6 0 -0.969653 -1.091025 0.098141 10 1 0 -1.514608 -1.807393 -0.511955 11 1 0 -0.902853 -1.530024 1.091678 12 6 0 -1.796948 0.173539 0.181958 13 1 0 -2.791204 0.021302 0.567542 14 6 0 -1.426910 1.388684 -0.163415 15 1 0 -2.099358 2.220247 -0.069109 16 1 0 -0.443909 1.608700 -0.528135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556722 2.3883430 1.8629875 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 220.9511886506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689091161 A.U. after 10 cycles Convg = 0.3024D-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 0.000335048 -0.000252402 -0.000126986 2 1 0.000087855 -0.000120184 0.000100613 3 1 0.000016004 0.000370962 -0.000060087 4 6 -0.000371707 0.000203228 -0.000209372 5 1 -0.000073442 -0.000032659 -0.000024728 6 6 0.000171830 -0.000167784 0.000094479 7 1 0.000025727 0.000046835 -0.000060368 8 1 -0.000021385 0.000018562 0.000007240 9 6 -0.000098721 -0.000022678 0.000313545 10 1 -0.000085622 -0.000067458 -0.000059261 11 1 0.000071285 -0.000050679 0.000081567 12 6 0.000534571 -0.000143731 -0.000483342 13 1 -0.000042540 0.000101443 0.000310318 14 6 -0.000352541 0.000474955 -0.000587136 15 1 -0.000034937 0.000045176 0.000161908 16 1 -0.000161425 -0.000403583 0.000541611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587136 RMS 0.000235551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000453446 RMS 0.000132010 Search for a local minimum. Step number 15 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Trust test= 8.30D-01 RLast= 6.97D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00538 0.01054 0.01539 0.01646 Eigenvalues --- 0.01858 0.02597 0.02766 0.03447 0.04366 Eigenvalues --- 0.04489 0.04871 0.05306 0.05897 0.08370 Eigenvalues --- 0.09482 0.09963 0.11584 0.12783 0.13311 Eigenvalues --- 0.13678 0.14927 0.15964 0.16145 0.16352 Eigenvalues --- 0.19423 0.22869 0.27478 0.28269 0.28603 Eigenvalues --- 0.37098 0.37173 0.37224 0.37231 0.37241 Eigenvalues --- 0.37263 0.37279 0.37317 0.37609 0.46991 Eigenvalues --- 0.53290 0.624001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36451880D-05. Quartic linear search produced a step of -0.14607. Iteration 1 RMS(Cart)= 0.00285418 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03144 0.00002 -0.00003 0.00013 0.00010 2.03154 R2 2.02805 0.00006 0.00001 0.00011 0.00012 2.02816 R3 2.48743 0.00031 0.00021 0.00017 0.00038 2.48781 R4 5.59617 0.00014 -0.00262 0.01087 0.00825 5.60442 R5 2.03459 0.00004 -0.00002 0.00014 0.00012 2.03471 R6 2.85848 0.00001 0.00010 -0.00011 -0.00001 2.85847 R7 2.05538 0.00003 -0.00001 0.00011 0.00009 2.05547 R8 2.04877 0.00001 -0.00005 0.00012 0.00007 2.04884 R9 2.91495 0.00011 0.00031 -0.00045 -0.00014 2.91481 R10 2.05483 0.00004 0.00001 0.00009 0.00009 2.05493 R11 2.05650 -0.00007 -0.00002 -0.00016 -0.00017 2.05633 R12 2.86003 -0.00016 -0.00002 -0.00056 -0.00059 2.85944 R13 2.03564 -0.00004 0.00005 -0.00024 -0.00019 2.03546 R14 2.48755 -0.00045 -0.00012 -0.00033 -0.00045 2.48710 R15 2.02878 0.00002 0.00004 -0.00003 0.00000 2.02878 R16 2.02450 -0.00042 -0.00044 0.00049 0.00005 2.02454 A1 2.03096 -0.00011 0.00008 -0.00124 -0.00116 2.02981 A2 2.12851 -0.00007 -0.00010 0.00052 0.00041 2.12893 A3 1.45516 -0.00021 0.00032 -0.00389 -0.00357 1.45159 A4 2.12371 0.00017 0.00002 0.00073 0.00074 2.12445 A5 2.13301 0.00031 -0.00142 0.00696 0.00555 2.13856 A6 1.16327 -0.00001 0.00022 0.00071 0.00092 1.16419 A7 2.08741 0.00007 -0.00002 -0.00003 -0.00005 2.08736 A8 2.18018 0.00001 -0.00004 0.00094 0.00090 2.18108 A9 2.01518 -0.00008 0.00008 -0.00093 -0.00084 2.01433 A10 1.88944 -0.00013 0.00026 -0.00145 -0.00119 1.88825 A11 1.92486 0.00004 0.00001 0.00029 0.00029 1.92515 A12 1.97965 0.00009 -0.00031 0.00121 0.00090 1.98055 A13 1.87027 0.00001 0.00011 -0.00053 -0.00042 1.86985 A14 1.87355 0.00009 0.00006 -0.00002 0.00005 1.87360 A15 1.92186 -0.00010 -0.00010 0.00036 0.00025 1.92211 A16 1.89260 0.00010 0.00024 0.00046 0.00070 1.89330 A17 1.90037 0.00009 0.00012 -0.00016 -0.00004 1.90033 A18 2.03103 -0.00017 -0.00012 -0.00026 -0.00037 2.03065 A19 1.85172 -0.00005 -0.00010 0.00003 -0.00007 1.85165 A20 1.88345 0.00003 0.00018 -0.00004 0.00014 1.88359 A21 1.89658 0.00000 -0.00033 0.00000 -0.00033 1.89625 A22 1.98916 0.00008 -0.00007 0.00084 0.00077 1.98993 A23 2.21819 0.00000 0.00007 -0.00061 -0.00054 2.21766 A24 2.07582 -0.00008 -0.00004 -0.00024 -0.00028 2.07555 A25 2.11285 -0.00012 0.00018 -0.00093 -0.00075 2.11210 A26 2.13748 0.00030 -0.00045 0.00250 0.00205 2.13953 A27 2.03259 -0.00017 0.00030 -0.00153 -0.00123 2.03137 A28 2.38673 -0.00010 0.00136 -0.00494 -0.00358 2.38315 D1 3.13805 0.00008 0.00013 0.00054 0.00068 3.13873 D2 0.02929 0.00002 -0.00078 0.00105 0.00026 0.02955 D3 -0.00523 0.00017 -0.00074 0.00381 0.00307 -0.00215 D4 -3.11399 0.00011 -0.00166 0.00432 0.00266 -3.11133 D5 -2.00492 -0.00017 0.00084 -0.00468 -0.00383 -2.00875 D6 1.16951 -0.00023 -0.00007 -0.00418 -0.00425 1.16526 D7 2.58303 0.00011 -0.00081 0.00574 0.00493 2.58796 D8 -1.65672 -0.00009 -0.00078 0.00307 0.00228 -1.65445 D9 0.33006 0.00005 -0.00038 0.00294 0.00257 0.33263 D10 1.70967 0.00006 0.00060 0.00046 0.00106 1.71073 D11 -0.33140 0.00011 0.00030 0.00178 0.00209 -0.32931 D12 -2.49625 0.00013 0.00066 0.00020 0.00086 -2.49539 D13 -1.40030 0.00000 -0.00028 0.00093 0.00065 -1.39965 D14 2.84181 0.00005 -0.00058 0.00225 0.00168 2.84349 D15 0.67696 0.00007 -0.00022 0.00067 0.00045 0.67741 D16 -2.95978 0.00005 0.00076 0.00225 0.00301 -2.95677 D17 -0.95234 0.00010 0.00084 0.00245 0.00328 -0.94905 D18 1.19735 0.00005 0.00041 0.00212 0.00254 1.19989 D19 -0.87343 0.00000 0.00094 0.00117 0.00211 -0.87132 D20 1.13402 0.00004 0.00102 0.00136 0.00238 1.13640 D21 -2.99948 0.00000 0.00059 0.00104 0.00163 -2.99784 D22 1.15692 0.00001 0.00106 0.00071 0.00177 1.15869 D23 -3.11882 0.00005 0.00114 0.00090 0.00204 -3.11678 D24 -0.96913 0.00000 0.00071 0.00058 0.00129 -0.96783 D25 3.11709 -0.00010 -0.00395 0.00013 -0.00382 3.11327 D26 -0.02052 0.00011 -0.00082 0.00344 0.00262 -0.01790 D27 0.98622 -0.00015 -0.00432 -0.00026 -0.00459 0.98164 D28 -2.15139 0.00007 -0.00119 0.00304 0.00185 -2.14954 D29 -1.01444 -0.00011 -0.00414 -0.00028 -0.00441 -1.01885 D30 2.13114 0.00011 -0.00101 0.00303 0.00203 2.13316 D31 3.13377 -0.00020 -0.00247 -0.00274 -0.00520 3.12856 D32 -0.03354 -0.00002 -0.00054 -0.00092 -0.00147 -0.03501 D33 -0.00367 0.00002 0.00080 0.00071 0.00151 -0.00216 D34 3.11221 0.00020 0.00272 0.00253 0.00525 3.11746 D35 -0.62584 -0.00006 0.00095 -0.00122 -0.00027 -0.62610 D36 2.49115 0.00012 0.00279 0.00053 0.00331 2.49446 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.008778 0.001800 NO RMS Displacement 0.002854 0.001200 NO Predicted change in Energy=-7.612083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009339 0.750776 -0.536058 2 1 0 0.137803 1.372332 0.331629 3 1 0 0.806557 0.766411 -1.254446 4 6 0 -1.065532 0.011002 -0.710826 5 1 0 -1.155551 -0.595466 -1.595939 6 6 0 -2.246646 -0.038522 0.232882 7 1 0 -3.019833 0.620298 -0.156024 8 1 0 -1.964748 0.340923 1.208607 9 6 0 -2.866050 -1.444588 0.368811 10 1 0 -3.807598 -1.356003 0.905584 11 1 0 -3.117833 -1.815801 -0.622604 12 6 0 -2.023443 -2.484198 1.075101 13 1 0 -2.502650 -3.443820 1.173434 14 6 0 -0.813928 -2.323259 1.568391 15 1 0 -0.306852 -3.129409 2.063949 16 1 0 -0.274596 -1.401372 1.484632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075042 0.000000 3 H 1.073258 1.824830 0.000000 4 C 1.316494 2.094743 2.090665 0.000000 5 H 2.071879 3.043109 2.412715 1.076723 0.000000 6 C 2.510723 2.772338 3.490288 1.512636 2.201196 7 H 3.055705 3.282381 3.983609 2.120929 2.650847 8 H 2.666243 2.500723 3.731996 2.145148 3.065470 9 C 3.729111 4.118198 4.583832 2.554647 2.739902 10 H 4.591934 4.831089 5.519130 3.464160 3.724163 11 H 4.046481 4.655526 4.740029 2.748987 2.507419 12 C 4.146456 4.482919 4.899199 3.214522 3.384525 13 H 5.179487 5.556613 5.879753 4.189455 4.194905 14 C 3.815254 4.011579 4.487810 3.272141 3.621458 15 H 4.681437 4.843999 5.237254 4.258773 4.531659 16 H 2.965729 3.031984 3.656600 2.727713 3.303860 6 7 8 9 10 6 C 0.000000 7 H 1.087708 0.000000 8 H 1.084198 1.747419 0.000000 9 C 1.542452 2.136084 2.169251 0.000000 10 H 2.150547 2.377677 2.523386 1.087421 0.000000 11 H 2.156280 2.482314 3.055225 1.088163 1.738548 12 C 2.596245 3.485163 2.828883 1.513150 2.117728 13 H 3.542066 4.307202 3.822938 2.185499 2.476614 14 C 3.009367 4.062530 2.924328 2.534218 3.215114 15 H 4.082792 5.133113 3.939979 3.501658 4.091699 16 H 2.704297 3.783547 2.443030 2.821801 3.580427 11 12 13 14 15 11 H 0.000000 12 C 2.127592 0.000000 13 H 2.500929 1.077117 0.000000 14 C 3.219620 1.316116 2.064807 0.000000 15 H 4.104235 2.083459 2.390272 1.073583 0.000000 16 H 3.563172 2.097307 3.038530 1.071340 1.822844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315304 0.671972 0.005765 2 1 0 2.455551 0.894421 -1.036618 3 1 0 2.972168 1.172363 0.691346 4 6 0 1.390468 -0.167829 0.421179 5 1 0 1.285281 -0.364590 1.474532 6 6 0 0.452480 -0.939689 -0.480197 7 1 0 0.856584 -1.940737 -0.613283 8 1 0 0.409623 -0.479525 -1.460961 9 6 0 -0.969565 -1.090819 0.097824 10 1 0 -1.515167 -1.806989 -0.512015 11 1 0 -0.901149 -1.530544 1.090830 12 6 0 -1.797146 0.173005 0.184321 13 1 0 -2.792224 0.020037 0.567206 14 6 0 -1.428402 1.387888 -0.162451 15 1 0 -2.102777 2.218134 -0.070311 16 1 0 -0.446724 1.610260 -0.529369 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7601556 2.3857839 1.8621223 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 220.9344647784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689102443 A.U. after 9 cycles Convg = 0.4419D-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 0.000094985 -0.000139748 -0.000140869 2 1 -0.000005983 -0.000166103 0.000119356 3 1 -0.000031076 0.000178075 -0.000041381 4 6 -0.000079482 0.000024266 -0.000198047 5 1 -0.000049065 0.000062994 -0.000059185 6 6 0.000113306 0.000129371 0.000147424 7 1 -0.000014648 0.000013765 -0.000023579 8 1 -0.000010474 -0.000017922 -0.000006993 9 6 -0.000036531 -0.000113062 0.000013124 10 1 -0.000011375 -0.000017730 -0.000050446 11 1 -0.000006241 -0.000017016 -0.000009903 12 6 0.000255746 0.000155551 -0.000015422 13 1 -0.000009404 -0.000002527 0.000068107 14 6 0.000027926 0.000313148 -0.000173626 15 1 0.000045647 -0.000024046 0.000063568 16 1 -0.000283332 -0.000379015 0.000307874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379015 RMS 0.000129107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000459509 RMS 0.000088203 Search for a local minimum. Step number 16 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 Trust test= 1.48D+00 RLast= 2.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00508 0.00869 0.01220 0.01656 Eigenvalues --- 0.01837 0.02227 0.02647 0.03495 0.03975 Eigenvalues --- 0.04382 0.04988 0.05306 0.05910 0.07760 Eigenvalues --- 0.09500 0.09937 0.11285 0.12719 0.13348 Eigenvalues --- 0.13675 0.15122 0.15971 0.16127 0.16438 Eigenvalues --- 0.21587 0.23307 0.27554 0.28558 0.28881 Eigenvalues --- 0.37100 0.37208 0.37231 0.37235 0.37241 Eigenvalues --- 0.37263 0.37281 0.37383 0.37832 0.47066 Eigenvalues --- 0.54119 0.617141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40538862D-05. Quartic linear search produced a step of 0.93859. Iteration 1 RMS(Cart)= 0.00766403 RMS(Int)= 0.00007150 Iteration 2 RMS(Cart)= 0.00006143 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03154 0.00000 0.00009 0.00010 0.00019 2.03172 R2 2.02816 0.00001 0.00011 0.00000 0.00011 2.02827 R3 2.48781 -0.00004 0.00036 -0.00042 -0.00007 2.48775 R4 5.60442 0.00013 0.00774 0.01768 0.02541 5.62983 R5 2.03471 0.00002 0.00011 0.00010 0.00021 2.03492 R6 2.85847 0.00000 -0.00001 -0.00008 -0.00008 2.85839 R7 2.05547 0.00003 0.00009 0.00015 0.00024 2.05571 R8 2.04884 -0.00002 0.00006 0.00006 0.00012 2.04896 R9 2.91481 0.00007 -0.00013 -0.00033 -0.00046 2.91435 R10 2.05493 -0.00002 0.00009 0.00004 0.00013 2.05506 R11 2.05633 0.00002 -0.00016 0.00011 -0.00005 2.05628 R12 2.85944 0.00003 -0.00055 -0.00008 -0.00063 2.85881 R13 2.03546 0.00001 -0.00018 0.00000 -0.00018 2.03528 R14 2.48710 -0.00016 -0.00042 -0.00003 -0.00045 2.48665 R15 2.02878 0.00007 0.00000 0.00031 0.00031 2.02909 R16 2.02454 -0.00046 0.00004 -0.00075 -0.00071 2.02383 A1 2.02981 0.00002 -0.00109 -0.00076 -0.00180 2.02800 A2 2.12893 -0.00009 0.00039 0.00039 0.00077 2.12969 A3 1.45159 -0.00025 -0.00335 -0.00836 -0.01167 1.43992 A4 2.12445 0.00007 0.00070 0.00036 0.00103 2.12548 A5 2.13856 0.00015 0.00521 0.00850 0.01374 2.15229 A6 1.16419 0.00011 0.00087 0.00284 0.00364 1.16783 A7 2.08736 0.00007 -0.00004 -0.00018 -0.00023 2.08713 A8 2.18108 -0.00012 0.00085 0.00030 0.00115 2.18223 A9 2.01433 0.00005 -0.00079 -0.00017 -0.00097 2.01337 A10 1.88825 -0.00005 -0.00111 -0.00022 -0.00133 1.88692 A11 1.92515 0.00010 0.00027 0.00068 0.00097 1.92612 A12 1.98055 -0.00007 0.00084 -0.00055 0.00025 1.98080 A13 1.86985 0.00000 -0.00039 -0.00020 -0.00060 1.86925 A14 1.87360 0.00009 0.00004 -0.00014 -0.00008 1.87351 A15 1.92211 -0.00006 0.00024 0.00042 0.00066 1.92277 A16 1.89330 0.00005 0.00065 -0.00041 0.00026 1.89356 A17 1.90033 0.00003 -0.00004 0.00002 -0.00002 1.90030 A18 2.03065 -0.00011 -0.00035 0.00007 -0.00031 2.03034 A19 1.85165 -0.00003 -0.00006 -0.00034 -0.00041 1.85125 A20 1.88359 -0.00001 0.00013 0.00011 0.00025 1.88384 A21 1.89625 0.00007 -0.00031 0.00051 0.00021 1.89646 A22 1.98993 -0.00003 0.00073 -0.00005 0.00068 1.99061 A23 2.21766 0.00012 -0.00050 0.00045 -0.00008 2.21757 A24 2.07555 -0.00009 -0.00026 -0.00039 -0.00064 2.07490 A25 2.11210 0.00003 -0.00071 0.00044 -0.00026 2.11184 A26 2.13953 0.00001 0.00193 0.00034 0.00223 2.14176 A27 2.03137 -0.00004 -0.00115 -0.00078 -0.00193 2.02944 A28 2.38315 -0.00006 -0.00336 -0.00888 -0.01226 2.37089 D1 3.13873 0.00006 0.00063 -0.00155 -0.00091 3.13782 D2 0.02955 0.00005 0.00025 0.00049 0.00074 0.03029 D3 -0.00215 0.00009 0.00289 0.00034 0.00323 0.00108 D4 -3.11133 0.00008 0.00250 0.00239 0.00487 -3.10646 D5 -2.00875 -0.00013 -0.00360 -0.01108 -0.01468 -2.02343 D6 1.16526 -0.00014 -0.00399 -0.00903 -0.01303 1.15223 D7 2.58796 0.00005 0.00463 0.01761 0.02227 2.61023 D8 -1.65445 -0.00006 0.00214 0.01284 0.01492 -1.63953 D9 0.33263 0.00005 0.00241 0.01311 0.01555 0.34818 D10 1.71073 0.00007 0.00099 0.00303 0.00403 1.71477 D11 -0.32931 0.00005 0.00196 0.00303 0.00499 -0.32432 D12 -2.49539 0.00011 0.00081 0.00236 0.00318 -2.49220 D13 -1.39965 0.00006 0.00061 0.00499 0.00561 -1.39405 D14 2.84349 0.00004 0.00158 0.00499 0.00656 2.85005 D15 0.67741 0.00010 0.00043 0.00432 0.00476 0.68217 D16 -2.95677 0.00005 0.00283 0.00370 0.00652 -2.95025 D17 -0.94905 0.00006 0.00308 0.00308 0.00617 -0.94289 D18 1.19989 0.00010 0.00238 0.00383 0.00620 1.20609 D19 -0.87132 0.00001 0.00198 0.00299 0.00496 -0.86635 D20 1.13640 0.00002 0.00223 0.00238 0.00461 1.14101 D21 -2.99784 0.00005 0.00153 0.00312 0.00464 -2.99320 D22 1.15869 0.00003 0.00166 0.00289 0.00455 1.16324 D23 -3.11678 0.00003 0.00191 0.00227 0.00420 -3.11258 D24 -0.96783 0.00007 0.00121 0.00302 0.00423 -0.96360 D25 3.11327 -0.00003 -0.00359 0.00823 0.00467 3.11794 D26 -0.01790 0.00003 0.00246 0.00663 0.00911 -0.00879 D27 0.98164 -0.00001 -0.00431 0.00864 0.00434 0.98598 D28 -2.14954 0.00004 0.00174 0.00703 0.00878 -2.14076 D29 -1.01885 -0.00001 -0.00414 0.00872 0.00458 -1.01427 D30 2.13316 0.00005 0.00190 0.00711 0.00902 2.14218 D31 3.12856 -0.00005 -0.00489 0.00115 -0.00371 3.12485 D32 -0.03501 -0.00001 -0.00138 0.00066 -0.00068 -0.03569 D33 -0.00216 0.00001 0.00142 -0.00052 0.00091 -0.00124 D34 3.11746 0.00005 0.00493 -0.00101 0.00394 3.12140 D35 -0.62610 -0.00003 -0.00025 -0.00994 -0.01016 -0.63627 D36 2.49446 0.00001 0.00311 -0.01039 -0.00725 2.48721 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.034627 0.001800 NO RMS Displacement 0.007672 0.001200 NO Predicted change in Energy=-1.046260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010152 0.749320 -0.540601 2 1 0 0.146011 1.364886 0.330347 3 1 0 0.802215 0.771312 -1.264591 4 6 0 -1.067688 0.013677 -0.714246 5 1 0 -1.164586 -0.585814 -1.603513 6 6 0 -2.244682 -0.039571 0.234327 7 1 0 -3.018964 0.620828 -0.150049 8 1 0 -1.959904 0.337209 1.210322 9 6 0 -2.864013 -1.445692 0.367205 10 1 0 -3.806507 -1.358292 0.902648 11 1 0 -3.114514 -1.815305 -0.625105 12 6 0 -2.022041 -2.485798 1.072812 13 1 0 -2.498583 -3.447202 1.165473 14 6 0 -0.817203 -2.322461 1.576028 15 1 0 -0.311524 -3.128774 2.073107 16 1 0 -0.279730 -1.399016 1.502956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075142 0.000000 3 H 1.073316 1.823941 0.000000 4 C 1.316458 2.095234 2.091274 0.000000 5 H 2.071805 3.043470 2.413496 1.076835 0.000000 6 C 2.511402 2.774370 3.491112 1.512594 2.200601 7 H 3.056892 3.286559 3.983247 2.120007 2.647123 8 H 2.667712 2.503069 3.734025 2.145853 3.066296 9 C 3.728674 4.118368 4.584658 2.554619 2.740652 10 H 4.592590 4.833800 5.520186 3.463780 3.722541 11 H 4.043263 4.653764 4.737118 2.746382 2.504226 12 C 4.147156 4.481012 4.903941 3.217412 3.392327 13 H 5.178343 5.554053 5.881865 4.190285 4.199330 14 C 3.821056 4.009492 4.501451 3.281103 3.639519 15 H 4.687702 4.841438 5.252743 4.268034 4.551032 16 H 2.979178 3.032395 3.679707 2.744552 3.330828 6 7 8 9 10 6 C 0.000000 7 H 1.087835 0.000000 8 H 1.084263 1.747185 0.000000 9 C 1.542208 2.135900 2.169561 0.000000 10 H 2.150576 2.375986 2.525733 1.087490 0.000000 11 H 2.156029 2.483858 3.055360 1.088137 1.738316 12 C 2.595507 3.484303 2.827037 1.512818 2.117674 13 H 3.541673 4.307002 3.822820 2.185592 2.478566 14 C 3.008229 4.060793 2.917764 2.533655 3.212320 15 H 4.081836 5.131487 3.933775 3.501151 4.088946 16 H 2.705281 3.783596 2.433741 2.823230 3.577734 11 12 13 14 15 11 H 0.000000 12 C 2.127435 0.000000 13 H 2.499726 1.077022 0.000000 14 C 3.221774 1.315880 2.064131 0.000000 15 H 4.106372 2.083236 2.389230 1.073750 0.000000 16 H 3.569025 2.098039 3.038465 1.070965 1.821578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315418 0.675569 0.009318 2 1 0 2.450305 0.911798 -1.030842 3 1 0 2.978127 1.166189 0.696425 4 6 0 1.394246 -0.170921 0.419146 5 1 0 1.295792 -0.381513 1.470589 6 6 0 0.452588 -0.934481 -0.485396 7 1 0 0.856912 -1.934284 -0.627874 8 1 0 0.406350 -0.467028 -1.462626 9 6 0 -0.966919 -1.091249 0.096694 10 1 0 -1.512900 -1.806855 -0.513588 11 1 0 -0.894078 -1.534387 1.087837 12 6 0 -1.796843 0.170134 0.190283 13 1 0 -2.788817 0.015042 0.580036 14 6 0 -1.435234 1.385248 -0.162246 15 1 0 -2.112266 2.213205 -0.067094 16 1 0 -0.458963 1.612022 -0.539653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7638024 2.3809400 1.8607869 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 220.8949131284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689117684 A.U. after 9 cycles Convg = 0.8617D-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 0.000113049 0.000264012 -0.000102405 2 1 -0.000132111 -0.000275904 0.000152791 3 1 -0.000057342 -0.000106474 -0.000020688 4 6 -0.000010981 -0.000167938 -0.000237797 5 1 -0.000019107 0.000115214 -0.000023423 6 6 0.000055008 0.000440222 0.000116647 7 1 -0.000003263 -0.000035508 0.000021917 8 1 0.000026127 -0.000066087 -0.000066416 9 6 -0.000128823 -0.000152923 -0.000153470 10 1 0.000044809 -0.000037060 -0.000008865 11 1 0.000001648 -0.000006803 -0.000029065 12 6 0.000060838 0.000255997 0.000231011 13 1 -0.000031596 -0.000076156 -0.000088821 14 6 0.000346864 -0.000096409 0.000252993 15 1 -0.000009858 -0.000024820 -0.000064399 16 1 -0.000255264 -0.000029362 0.000019990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440222 RMS 0.000145467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301524 RMS 0.000090742 Search for a local minimum. Step number 17 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 Trust test= 1.46D+00 RLast= 5.85D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00374 0.00630 0.01246 0.01736 Eigenvalues --- 0.01836 0.02371 0.02656 0.03482 0.03876 Eigenvalues --- 0.04369 0.05147 0.05302 0.06056 0.07631 Eigenvalues --- 0.09508 0.09947 0.11202 0.12706 0.13529 Eigenvalues --- 0.13739 0.15248 0.16013 0.16146 0.16509 Eigenvalues --- 0.22280 0.24869 0.27693 0.28576 0.31430 Eigenvalues --- 0.37112 0.37222 0.37231 0.37241 0.37261 Eigenvalues --- 0.37269 0.37345 0.37606 0.38276 0.46960 Eigenvalues --- 0.54519 0.618121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.90644508D-06. Quartic linear search produced a step of 0.87619. Iteration 1 RMS(Cart)= 0.01065429 RMS(Int)= 0.00015155 Iteration 2 RMS(Cart)= 0.00013231 RMS(Int)= 0.00005218 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 -0.00005 0.00017 -0.00008 0.00009 2.03181 R2 2.02827 -0.00003 0.00010 -0.00004 0.00006 2.02833 R3 2.48775 -0.00010 -0.00006 0.00001 -0.00005 2.48770 R4 5.62983 0.00006 0.02227 0.00861 0.03085 5.66068 R5 2.03492 -0.00004 0.00019 -0.00011 0.00007 2.03500 R6 2.85839 -0.00001 -0.00007 -0.00011 -0.00014 2.85825 R7 2.05571 -0.00003 0.00021 -0.00012 0.00009 2.05580 R8 2.04896 -0.00008 0.00011 -0.00017 -0.00006 2.04890 R9 2.91435 0.00017 -0.00040 0.00055 0.00016 2.91451 R10 2.05506 -0.00005 0.00011 -0.00001 0.00010 2.05516 R11 2.05628 0.00003 -0.00004 -0.00005 -0.00010 2.05618 R12 2.85881 0.00017 -0.00055 0.00018 -0.00036 2.85845 R13 2.03528 0.00007 -0.00016 0.00013 -0.00002 2.03525 R14 2.48665 0.00009 -0.00039 0.00014 -0.00025 2.48641 R15 2.02909 -0.00002 0.00028 -0.00027 0.00000 2.02909 R16 2.02383 -0.00017 -0.00062 0.00021 -0.00042 2.02341 A1 2.02800 0.00019 -0.00158 0.00056 -0.00092 2.02708 A2 2.12969 -0.00015 0.00067 -0.00025 0.00039 2.13008 A3 1.43992 -0.00030 -0.01022 -0.00775 -0.01787 1.42205 A4 2.12548 -0.00004 0.00090 -0.00032 0.00052 2.12600 A5 2.15229 -0.00004 0.01203 0.00458 0.01669 2.16898 A6 1.16783 0.00018 0.00319 0.00330 0.00631 1.17414 A7 2.08713 0.00009 -0.00020 0.00020 -0.00001 2.08712 A8 2.18223 -0.00023 0.00101 -0.00025 0.00077 2.18300 A9 2.01337 0.00014 -0.00085 0.00005 -0.00080 2.01256 A10 1.88692 0.00002 -0.00116 0.00018 -0.00096 1.88597 A11 1.92612 0.00008 0.00085 -0.00029 0.00059 1.92670 A12 1.98080 -0.00015 0.00022 -0.00022 -0.00009 1.98071 A13 1.86925 0.00000 -0.00053 0.00021 -0.00033 1.86892 A14 1.87351 0.00009 -0.00007 0.00003 -0.00001 1.87351 A15 1.92277 -0.00003 0.00058 0.00013 0.00072 1.92349 A16 1.89356 0.00006 0.00023 0.00032 0.00061 1.89417 A17 1.90030 -0.00002 -0.00002 -0.00027 -0.00030 1.90001 A18 2.03034 -0.00004 -0.00027 0.00042 0.00006 2.03040 A19 1.85125 0.00000 -0.00036 0.00020 -0.00016 1.85108 A20 1.88384 -0.00007 0.00022 -0.00054 -0.00030 1.88354 A21 1.89646 0.00007 0.00018 -0.00014 0.00007 1.89652 A22 1.99061 -0.00013 0.00060 -0.00050 0.00014 1.99075 A23 2.21757 0.00017 -0.00007 0.00028 0.00012 2.21769 A24 2.07490 -0.00004 -0.00056 0.00025 -0.00027 2.07463 A25 2.11184 0.00007 -0.00023 0.00005 -0.00013 2.11171 A26 2.14176 -0.00021 0.00196 -0.00066 0.00120 2.14296 A27 2.02944 0.00014 -0.00169 0.00058 -0.00105 2.02839 A28 2.37089 0.00003 -0.01074 -0.00557 -0.01636 2.35453 D1 3.13782 0.00009 -0.00079 0.00001 -0.00076 3.13706 D2 0.03029 0.00009 0.00065 0.00012 0.00076 0.03105 D3 0.00108 -0.00002 0.00283 -0.00067 0.00215 0.00323 D4 -3.10646 -0.00002 0.00427 -0.00056 0.00368 -3.10278 D5 -2.02343 -0.00006 -0.01286 -0.00776 -0.02063 -2.04405 D6 1.15223 -0.00006 -0.01142 -0.00765 -0.01910 1.13313 D7 2.61023 -0.00002 0.01952 0.01408 0.03369 2.64392 D8 -1.63953 -0.00001 0.01308 0.01041 0.02336 -1.61617 D9 0.34818 0.00005 0.01362 0.01098 0.02466 0.37283 D10 1.71477 0.00008 0.00353 0.00424 0.00780 1.72257 D11 -0.32432 0.00002 0.00437 0.00404 0.00843 -0.31589 D12 -2.49220 0.00011 0.00279 0.00426 0.00709 -2.48511 D13 -1.39405 0.00008 0.00491 0.00434 0.00926 -1.38479 D14 2.85005 0.00002 0.00575 0.00414 0.00988 2.85993 D15 0.68217 0.00011 0.00417 0.00437 0.00855 0.69072 D16 -2.95025 0.00001 0.00571 0.00160 0.00731 -2.94294 D17 -0.94289 0.00003 0.00541 0.00187 0.00729 -0.93560 D18 1.20609 0.00008 0.00543 0.00177 0.00718 1.21327 D19 -0.86635 0.00000 0.00435 0.00172 0.00606 -0.86029 D20 1.14101 0.00002 0.00404 0.00199 0.00604 1.14705 D21 -2.99320 0.00007 0.00407 0.00188 0.00593 -2.98727 D22 1.16324 0.00004 0.00399 0.00205 0.00605 1.16929 D23 -3.11258 0.00005 0.00368 0.00232 0.00602 -3.10656 D24 -0.96360 0.00011 0.00371 0.00222 0.00592 -0.95768 D25 3.11794 0.00004 0.00409 0.00815 0.01232 3.13026 D26 -0.00879 0.00001 0.00798 0.00564 0.01367 0.00488 D27 0.98598 0.00004 0.00380 0.00787 0.01171 0.99769 D28 -2.14076 0.00001 0.00769 0.00536 0.01307 -2.12769 D29 -1.01427 0.00004 0.00401 0.00799 0.01202 -1.00225 D30 2.14218 0.00001 0.00790 0.00548 0.01338 2.15556 D31 3.12485 0.00004 -0.00325 0.00209 -0.00108 3.12377 D32 -0.03569 -0.00001 -0.00059 0.00047 -0.00002 -0.03571 D33 -0.00124 0.00000 0.00080 -0.00052 0.00033 -0.00092 D34 3.12140 -0.00004 0.00345 -0.00214 0.00139 3.12279 D35 -0.63627 -0.00003 -0.00890 -0.00858 -0.01738 -0.65365 D36 2.48721 -0.00007 -0.00635 -0.01014 -0.01636 2.47085 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.049281 0.001800 NO RMS Displacement 0.010677 0.001200 NO Predicted change in Energy=-8.896585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011220 0.746001 -0.546084 2 1 0 0.156508 1.352230 0.329933 3 1 0 0.797433 0.773927 -1.276263 4 6 0 -1.071336 0.017322 -0.719555 5 1 0 -1.177647 -0.572151 -1.614473 6 6 0 -2.242825 -0.039925 0.235458 7 1 0 -3.018958 0.621882 -0.142850 8 1 0 -1.953392 0.333784 1.211228 9 6 0 -2.861437 -1.446694 0.365762 10 1 0 -3.804633 -1.361285 0.900400 11 1 0 -3.110655 -1.814759 -0.627389 12 6 0 -2.019595 -2.487249 1.070454 13 1 0 -2.490749 -3.452402 1.150725 14 6 0 -0.821255 -2.320385 1.587498 15 1 0 -0.315689 -3.127589 2.083244 16 1 0 -0.288548 -1.393402 1.529035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075187 0.000000 3 H 1.073346 1.823482 0.000000 4 C 1.316432 2.095472 2.091572 0.000000 5 H 2.071807 3.043669 2.413970 1.076875 0.000000 6 C 2.511813 2.775575 3.491536 1.512518 2.200025 7 H 3.059410 3.292494 3.984041 2.119272 2.642312 8 H 2.667915 2.503116 3.734753 2.146181 3.067097 9 C 3.727135 4.116217 4.584182 2.554548 2.742500 10 H 4.592789 4.835207 5.520507 3.463484 3.721340 11 H 4.038590 4.649800 4.732387 2.742962 2.500986 12 C 4.146241 4.474974 4.906934 3.221212 3.403720 13 H 5.173548 5.546725 5.879138 4.189471 4.203142 14 C 3.827259 4.003198 4.516198 3.293920 3.665509 15 H 4.693073 4.833823 5.267557 4.279854 4.576718 16 H 2.995501 3.028930 3.707609 2.767500 3.368470 6 7 8 9 10 6 C 0.000000 7 H 1.087883 0.000000 8 H 1.084231 1.746986 0.000000 9 C 1.542290 2.136003 2.170128 0.000000 10 H 2.151136 2.374575 2.529222 1.087544 0.000000 11 H 2.155846 2.486042 3.055487 1.088086 1.738212 12 C 2.595467 3.483897 2.825319 1.512628 2.117327 13 H 3.541777 4.307219 3.824607 2.185507 2.482282 14 C 3.008217 4.059673 2.909970 2.533439 3.208195 15 H 4.081891 5.130467 3.927288 3.500854 4.085545 16 H 2.706370 3.783082 2.419892 2.824145 3.571983 11 12 13 14 15 11 H 0.000000 12 C 2.127281 0.000000 13 H 2.495566 1.077009 0.000000 14 C 3.225327 1.315749 2.063841 0.000000 15 H 4.108879 2.083044 2.388719 1.073750 0.000000 16 H 3.576589 2.098409 3.038468 1.070744 1.820794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313944 0.681678 -0.014086 2 1 0 -2.439713 0.936499 1.022869 3 1 0 -2.982284 1.161477 -0.703424 4 6 0 -1.399531 -0.175459 -0.416775 5 1 0 -1.310974 -0.404953 -1.465178 6 6 0 -0.453750 -0.928474 0.492168 7 1 0 -0.857905 -1.926561 0.646989 8 1 0 -0.403559 -0.450889 1.464253 9 6 0 0.963059 -1.092094 -0.094807 10 1 0 1.510023 -1.806193 0.516456 11 1 0 0.884718 -1.539896 -1.083375 12 6 0 1.796025 0.166297 -0.198077 13 1 0 2.781792 0.008462 -0.602182 14 6 0 1.444574 1.381784 0.162853 15 1 0 2.123666 2.207144 0.060123 16 1 0 0.475640 1.612514 0.555819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7632198 2.3758968 1.8594752 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 220.8386757190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689130328 A.U. after 13 cycles Convg = 0.5378D-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 0.000082123 0.000482823 -0.000102555 2 1 -0.000194756 -0.000331896 0.000168453 3 1 -0.000047194 -0.000290116 0.000013536 4 6 0.000033396 -0.000280341 -0.000183916 5 1 0.000017760 0.000126993 -0.000017483 6 6 -0.000011890 0.000519915 0.000107227 7 1 -0.000017569 -0.000063297 0.000056902 8 1 0.000022711 -0.000069570 -0.000064658 9 6 -0.000168445 -0.000105191 -0.000204780 10 1 0.000056351 0.000006839 -0.000009057 11 1 0.000001635 -0.000015749 -0.000030459 12 6 0.000042787 0.000252076 0.000202677 13 1 -0.000040533 -0.000076387 -0.000099071 14 6 0.000438562 -0.000311503 0.000378937 15 1 -0.000013153 -0.000043737 -0.000068113 16 1 -0.000201785 0.000199142 -0.000147640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519915 RMS 0.000187872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310015 RMS 0.000109052 Search for a local minimum. Step number 18 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 Trust test= 1.42D+00 RLast= 8.56D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00268 0.00594 0.01283 0.01761 Eigenvalues --- 0.01836 0.02503 0.02646 0.03468 0.03812 Eigenvalues --- 0.04355 0.05200 0.05301 0.06143 0.07551 Eigenvalues --- 0.09513 0.09927 0.11184 0.12711 0.13556 Eigenvalues --- 0.13755 0.15521 0.16015 0.16160 0.16574 Eigenvalues --- 0.22385 0.25394 0.27546 0.28557 0.32168 Eigenvalues --- 0.37115 0.37224 0.37228 0.37241 0.37262 Eigenvalues --- 0.37271 0.37349 0.37666 0.38533 0.46766 Eigenvalues --- 0.54960 0.625331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.59153050D-06. Quartic linear search produced a step of 0.70948. Iteration 1 RMS(Cart)= 0.00941775 RMS(Int)= 0.00009272 Iteration 2 RMS(Cart)= 0.00008058 RMS(Int)= 0.00004814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 -0.00008 0.00006 -0.00011 -0.00005 2.03176 R2 2.02833 -0.00005 0.00004 -0.00005 -0.00001 2.02832 R3 2.48770 -0.00012 -0.00003 -0.00003 -0.00006 2.48764 R4 5.66068 -0.00005 0.02188 -0.00307 0.01879 5.67947 R5 2.03500 -0.00006 0.00005 -0.00006 0.00000 2.03499 R6 2.85825 0.00001 -0.00010 0.00001 -0.00005 2.85819 R7 2.05580 -0.00005 0.00007 -0.00010 -0.00003 2.05577 R8 2.04890 -0.00008 -0.00004 -0.00010 -0.00014 2.04876 R9 2.91451 0.00013 0.00011 0.00036 0.00048 2.91498 R10 2.05516 -0.00005 0.00007 -0.00009 -0.00001 2.05515 R11 2.05618 0.00003 -0.00007 0.00000 -0.00007 2.05611 R12 2.85845 0.00026 -0.00025 0.00050 0.00025 2.85870 R13 2.03525 0.00008 -0.00002 0.00006 0.00004 2.03530 R14 2.48641 0.00020 -0.00018 0.00004 -0.00014 2.48627 R15 2.02909 0.00000 0.00000 -0.00004 -0.00004 2.02906 R16 2.02341 -0.00001 -0.00030 -0.00001 -0.00032 2.02310 A1 2.02708 0.00027 -0.00065 0.00068 0.00012 2.02720 A2 2.13008 -0.00018 0.00028 -0.00043 -0.00019 2.12989 A3 1.42205 -0.00031 -0.01268 -0.00514 -0.01773 1.40431 A4 2.12600 -0.00009 0.00037 -0.00023 0.00007 2.12606 A5 2.16898 -0.00019 0.01184 0.00033 0.01224 2.18123 A6 1.17414 0.00020 0.00448 0.00351 0.00781 1.18195 A7 2.08712 0.00006 -0.00001 -0.00002 -0.00002 2.08710 A8 2.18300 -0.00024 0.00055 -0.00021 0.00034 2.18334 A9 2.01256 0.00018 -0.00057 0.00023 -0.00034 2.01223 A10 1.88597 0.00008 -0.00068 0.00047 -0.00019 1.88578 A11 1.92670 0.00008 0.00042 0.00010 0.00054 1.92724 A12 1.98071 -0.00020 -0.00006 -0.00052 -0.00065 1.98006 A13 1.86892 -0.00001 -0.00023 0.00024 -0.00001 1.86891 A14 1.87351 0.00006 0.00000 -0.00018 -0.00016 1.87335 A15 1.92349 0.00000 0.00051 -0.00005 0.00047 1.92396 A16 1.89417 0.00001 0.00043 -0.00028 0.00019 1.89436 A17 1.90001 -0.00001 -0.00021 -0.00006 -0.00027 1.89973 A18 2.03040 -0.00001 0.00004 0.00043 0.00040 2.03080 A19 1.85108 0.00001 -0.00012 0.00006 -0.00006 1.85102 A20 1.88354 -0.00004 -0.00021 -0.00012 -0.00031 1.88324 A21 1.89652 0.00004 0.00005 -0.00005 0.00002 1.89654 A22 1.99075 -0.00016 0.00010 -0.00052 -0.00038 1.99037 A23 2.21769 0.00020 0.00008 0.00066 0.00067 2.21836 A24 2.07463 -0.00005 -0.00019 -0.00014 -0.00029 2.07434 A25 2.11171 0.00011 -0.00009 0.00013 0.00008 2.11179 A26 2.14296 -0.00031 0.00085 -0.00077 -0.00001 2.14295 A27 2.02839 0.00020 -0.00075 0.00064 -0.00006 2.02833 A28 2.35453 0.00005 -0.01161 0.00012 -0.01155 2.34297 D1 3.13706 0.00011 -0.00054 0.00009 -0.00043 3.13663 D2 0.03105 0.00012 0.00054 -0.00025 0.00029 0.03135 D3 0.00323 -0.00011 0.00153 -0.00153 -0.00001 0.00321 D4 -3.10278 -0.00010 0.00261 -0.00186 0.00071 -3.10207 D5 -2.04405 0.00000 -0.01463 -0.00365 -0.01828 -2.06233 D6 1.13313 0.00001 -0.01355 -0.00398 -0.01755 1.11557 D7 2.64392 -0.00006 0.02390 0.00328 0.02727 2.67119 D8 -1.61617 0.00002 0.01657 0.00064 0.01709 -1.59909 D9 0.37283 0.00006 0.01750 0.00227 0.01985 0.39269 D10 1.72257 0.00007 0.00554 0.00568 0.01124 1.73381 D11 -0.31589 -0.00001 0.00598 0.00507 0.01106 -0.30483 D12 -2.48511 0.00008 0.00503 0.00545 0.01052 -2.47459 D13 -1.38479 0.00009 0.00657 0.00536 0.01194 -1.37285 D14 2.85993 0.00001 0.00701 0.00475 0.01176 2.87169 D15 0.69072 0.00010 0.00607 0.00513 0.01121 0.70193 D16 -2.94294 -0.00001 0.00519 0.00230 0.00748 -2.93546 D17 -0.93560 0.00000 0.00517 0.00219 0.00736 -0.92824 D18 1.21327 0.00005 0.00510 0.00238 0.00745 1.22073 D19 -0.86029 0.00001 0.00430 0.00244 0.00674 -0.85355 D20 1.14705 0.00002 0.00428 0.00233 0.00662 1.15367 D21 -2.98727 0.00007 0.00421 0.00252 0.00672 -2.98055 D22 1.16929 0.00004 0.00429 0.00259 0.00689 1.17618 D23 -3.10656 0.00005 0.00427 0.00248 0.00678 -3.09978 D24 -0.95768 0.00009 0.00420 0.00267 0.00687 -0.95082 D25 3.13026 0.00003 0.00874 -0.00082 0.00798 3.13824 D26 0.00488 -0.00001 0.00970 -0.00138 0.00836 0.01324 D27 0.99769 0.00005 0.00831 -0.00065 0.00770 1.00539 D28 -2.12769 0.00002 0.00927 -0.00121 0.00808 -2.11961 D29 -1.00225 0.00004 0.00853 -0.00063 0.00792 -0.99433 D30 2.15556 0.00001 0.00949 -0.00119 0.00830 2.16386 D31 3.12377 0.00004 -0.00077 0.00039 -0.00031 3.12346 D32 -0.03571 -0.00001 -0.00002 0.00026 0.00033 -0.03538 D33 -0.00092 0.00000 0.00023 -0.00019 0.00009 -0.00082 D34 3.12279 -0.00005 0.00099 -0.00032 0.00073 3.12352 D35 -0.65365 -0.00003 -0.01233 -0.00017 -0.01240 -0.66605 D36 2.47085 -0.00008 -0.01161 -0.00030 -0.01179 2.45907 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.036347 0.001800 NO RMS Displacement 0.009429 0.001200 NO Predicted change in Energy=-5.728721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012202 0.741643 -0.549617 2 1 0 0.166223 1.336789 0.332457 3 1 0 0.794113 0.773493 -1.284235 4 6 0 -1.075822 0.021661 -0.724950 5 1 0 -1.191220 -0.556502 -1.626097 6 6 0 -2.242358 -0.039434 0.235827 7 1 0 -3.020989 0.622577 -0.136906 8 1 0 -1.948882 0.331677 1.211298 9 6 0 -2.858850 -1.447598 0.364074 10 1 0 -3.803200 -1.364403 0.897005 11 1 0 -3.105587 -1.815119 -0.629856 12 6 0 -2.016837 -2.487656 1.069578 13 1 0 -2.483945 -3.455488 1.141070 14 6 0 -0.823454 -2.318179 1.596949 15 1 0 -0.318030 -3.125716 2.092255 16 1 0 -0.294921 -1.388438 1.548268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075162 0.000000 3 H 1.073342 1.823524 0.000000 4 C 1.316401 2.095315 2.091580 0.000000 5 H 2.071766 3.043539 2.413981 1.076873 0.000000 6 C 2.511980 2.775714 3.491646 1.512492 2.199775 7 H 3.063454 3.299806 3.986745 2.119096 2.637417 8 H 2.667347 2.501256 3.734556 2.146485 3.068179 9 C 3.724318 4.111554 4.581954 2.554189 2.745145 10 H 4.591888 4.834405 5.519392 3.462730 3.720374 11 H 4.032875 4.643847 4.726181 2.739115 2.498283 12 C 4.143328 4.464916 4.906829 3.225292 3.417259 13 H 5.167696 5.535627 5.874695 4.189917 4.210994 14 C 3.829958 3.992141 4.525061 3.306018 3.691447 15 H 4.695211 4.821342 5.276493 4.291488 4.603201 16 H 3.005444 3.019555 3.725992 2.786702 3.401774 6 7 8 9 10 6 C 0.000000 7 H 1.087867 0.000000 8 H 1.084157 1.746909 0.000000 9 C 1.542542 2.136094 2.170634 0.000000 10 H 2.151494 2.372534 2.532580 1.087536 0.000000 11 H 2.155837 2.488478 3.055577 1.088047 1.738135 12 C 2.596111 3.483888 2.823711 1.512760 2.117209 13 H 3.542211 4.307233 3.825420 2.185383 2.484479 14 C 3.009754 4.059982 2.904659 2.533915 3.206009 15 H 4.083442 5.130774 3.922923 3.501207 4.083779 16 H 2.708288 3.783575 2.409964 2.824809 3.568296 11 12 13 14 15 11 H 0.000000 12 C 2.127383 0.000000 13 H 2.492674 1.077033 0.000000 14 C 3.227981 1.315677 2.063620 0.000000 15 H 4.110721 2.083010 2.388449 1.073731 0.000000 16 H 3.581358 2.098194 3.038146 1.070577 1.820602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310494 0.688834 -0.017880 2 1 0 -2.425078 0.961640 1.015764 3 1 0 -2.982547 1.160818 -0.708995 4 6 0 -1.404941 -0.180471 -0.414357 5 1 0 -1.327649 -0.428338 -1.459461 6 6 0 -0.455409 -0.924373 0.498128 7 1 0 -0.858507 -1.921162 0.663590 8 1 0 -0.401508 -0.438041 1.465584 9 6 0 0.959035 -1.093009 -0.093772 10 1 0 1.506744 -1.806710 0.517277 11 1 0 0.875651 -1.543427 -1.080695 12 6 0 1.795107 0.162898 -0.203876 13 1 0 2.776018 0.002028 -0.618526 14 6 0 1.452413 1.379154 0.162577 15 1 0 2.133630 2.201981 0.053957 16 1 0 0.488970 1.613004 0.566589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7567261 2.3734413 1.8586761 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 220.7884220886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689138774 A.U. after 10 cycles Convg = 0.3184D-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 0.000052225 0.000486125 -0.000087740 2 1 -0.000175155 -0.000311964 0.000164619 3 1 -0.000030016 -0.000315805 0.000032518 4 6 0.000029792 -0.000259432 -0.000067876 5 1 0.000023642 0.000092979 -0.000004680 6 6 -0.000032387 0.000385359 0.000021505 7 1 -0.000015938 -0.000046928 0.000055358 8 1 0.000030413 -0.000051856 -0.000049745 9 6 -0.000119809 -0.000055010 -0.000144771 10 1 0.000040164 0.000010271 0.000011942 11 1 0.000003745 -0.000032712 -0.000017093 12 6 -0.000048651 0.000193842 0.000088274 13 1 -0.000043372 -0.000065321 -0.000091551 14 6 0.000369196 -0.000328263 0.000360214 15 1 -0.000006267 -0.000035477 -0.000061561 16 1 -0.000077584 0.000334191 -0.000209415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486125 RMS 0.000170262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000271373 RMS 0.000096076 Search for a local minimum. Step number 19 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 Trust test= 1.47D+00 RLast= 7.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00217 0.00582 0.01297 0.01754 Eigenvalues --- 0.01842 0.02573 0.02698 0.03459 0.03760 Eigenvalues --- 0.04355 0.05170 0.05319 0.06097 0.07505 Eigenvalues --- 0.09496 0.09935 0.11171 0.12670 0.13479 Eigenvalues --- 0.13693 0.15488 0.16007 0.16153 0.16552 Eigenvalues --- 0.21942 0.24167 0.27355 0.28554 0.29438 Eigenvalues --- 0.37108 0.37223 0.37226 0.37242 0.37265 Eigenvalues --- 0.37276 0.37346 0.37512 0.37833 0.47278 Eigenvalues --- 0.54496 0.627941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.41373646D-06. Quartic linear search produced a step of 0.84396. Iteration 1 RMS(Cart)= 0.00891999 RMS(Int)= 0.00006799 Iteration 2 RMS(Cart)= 0.00006557 RMS(Int)= 0.00003498 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 -0.00006 -0.00004 -0.00009 -0.00013 2.03163 R2 2.02832 -0.00005 -0.00001 -0.00007 -0.00008 2.02825 R3 2.48764 -0.00008 -0.00005 0.00009 0.00004 2.48768 R4 5.67947 -0.00016 0.01586 -0.00781 0.00803 5.68750 R5 2.03499 -0.00005 0.00000 -0.00006 -0.00007 2.03493 R6 2.85819 -0.00001 -0.00004 -0.00012 -0.00014 2.85805 R7 2.05577 -0.00004 -0.00003 -0.00007 -0.00009 2.05568 R8 2.04876 -0.00005 -0.00012 -0.00007 -0.00018 2.04858 R9 2.91498 0.00008 0.00040 0.00041 0.00082 2.91580 R10 2.05515 -0.00003 -0.00001 -0.00001 -0.00003 2.05512 R11 2.05611 0.00003 -0.00006 0.00000 -0.00006 2.05605 R12 2.85870 0.00017 0.00021 0.00014 0.00035 2.85905 R13 2.03530 0.00007 0.00004 0.00010 0.00014 2.03543 R14 2.48627 0.00025 -0.00012 0.00014 0.00003 2.48630 R15 2.02906 0.00000 -0.00003 -0.00005 -0.00008 2.02897 R16 2.02310 0.00011 -0.00027 0.00006 -0.00021 2.02289 A1 2.02720 0.00025 0.00010 0.00076 0.00093 2.02813 A2 2.12989 -0.00017 -0.00016 -0.00054 -0.00072 2.12918 A3 1.40431 -0.00027 -0.01496 -0.00319 -0.01809 1.38622 A4 2.12606 -0.00008 0.00006 -0.00021 -0.00020 2.12586 A5 2.18123 -0.00021 0.01033 -0.00157 0.00880 2.19002 A6 1.18195 0.00017 0.00659 0.00245 0.00891 1.19086 A7 2.08710 0.00004 -0.00002 0.00013 0.00013 2.08723 A8 2.18334 -0.00017 0.00028 -0.00036 -0.00011 2.18323 A9 2.01223 0.00014 -0.00028 0.00026 -0.00001 2.01222 A10 1.88578 0.00008 -0.00016 0.00052 0.00036 1.88614 A11 1.92724 0.00004 0.00045 -0.00037 0.00008 1.92732 A12 1.98006 -0.00015 -0.00055 -0.00018 -0.00076 1.97930 A13 1.86891 -0.00001 -0.00001 0.00023 0.00022 1.86913 A14 1.87335 0.00004 -0.00013 0.00008 -0.00004 1.87331 A15 1.92396 0.00001 0.00039 -0.00021 0.00018 1.92414 A16 1.89436 0.00000 0.00016 -0.00005 0.00014 1.89450 A17 1.89973 0.00000 -0.00023 0.00017 -0.00006 1.89968 A18 2.03080 0.00001 0.00033 0.00025 0.00053 2.03133 A19 1.85102 0.00001 -0.00005 0.00012 0.00006 1.85108 A20 1.88324 -0.00003 -0.00026 -0.00021 -0.00045 1.88279 A21 1.89654 0.00001 0.00002 -0.00029 -0.00026 1.89628 A22 1.99037 -0.00013 -0.00032 -0.00043 -0.00073 1.98964 A23 2.21836 0.00015 0.00057 0.00026 0.00077 2.21913 A24 2.07434 -0.00002 -0.00025 0.00018 -0.00005 2.07429 A25 2.11179 0.00009 0.00007 0.00025 0.00035 2.11214 A26 2.14295 -0.00025 -0.00001 -0.00099 -0.00106 2.14189 A27 2.02833 0.00016 -0.00005 0.00074 0.00071 2.02904 A28 2.34297 0.00003 -0.00975 0.00154 -0.00828 2.33469 D1 3.13663 0.00012 -0.00037 0.00066 0.00030 3.13693 D2 0.03135 0.00013 0.00025 -0.00013 0.00011 0.03146 D3 0.00321 -0.00013 -0.00001 -0.00183 -0.00184 0.00137 D4 -3.10207 -0.00012 0.00060 -0.00262 -0.00203 -3.10410 D5 -2.06233 0.00002 -0.01543 -0.00118 -0.01660 -2.07894 D6 1.11557 0.00003 -0.01482 -0.00197 -0.01679 1.09878 D7 2.67119 -0.00006 0.02302 0.00162 0.02471 2.69590 D8 -1.59909 0.00003 0.01442 0.00012 0.01444 -1.58465 D9 0.39269 0.00005 0.01675 0.00151 0.01836 0.41104 D10 1.73381 0.00005 0.00949 0.00392 0.01342 1.74723 D11 -0.30483 -0.00001 0.00934 0.00355 0.01290 -0.29193 D12 -2.47459 0.00006 0.00888 0.00425 0.01315 -2.46144 D13 -1.37285 0.00006 0.01007 0.00316 0.01323 -1.35962 D14 2.87169 0.00000 0.00992 0.00279 0.01271 2.88440 D15 0.70193 0.00007 0.00946 0.00349 0.01297 0.71489 D16 -2.93546 -0.00003 0.00631 -0.00025 0.00605 -2.92941 D17 -0.92824 -0.00001 0.00621 -0.00004 0.00616 -0.92208 D18 1.22073 0.00001 0.00629 -0.00011 0.00616 1.22688 D19 -0.85355 0.00001 0.00569 0.00034 0.00602 -0.84753 D20 1.15367 0.00003 0.00559 0.00054 0.00614 1.15981 D21 -2.98055 0.00004 0.00567 0.00047 0.00613 -2.97442 D22 1.17618 0.00003 0.00582 0.00054 0.00636 1.18254 D23 -3.09978 0.00004 0.00572 0.00074 0.00647 -3.09331 D24 -0.95082 0.00006 0.00580 0.00068 0.00647 -0.94435 D25 3.13824 0.00003 0.00674 -0.00039 0.00638 -3.13857 D26 0.01324 0.00000 0.00706 -0.00028 0.00678 0.02003 D27 1.00539 0.00004 0.00650 -0.00033 0.00618 1.01157 D28 -2.11961 0.00001 0.00682 -0.00023 0.00659 -2.11302 D29 -0.99433 0.00004 0.00668 -0.00022 0.00648 -0.98785 D30 2.16386 0.00001 0.00701 -0.00011 0.00688 2.17075 D31 3.12346 0.00004 -0.00026 -0.00004 -0.00025 3.12321 D32 -0.03538 -0.00001 0.00028 -0.00051 -0.00018 -0.03556 D33 -0.00082 0.00001 0.00008 0.00007 0.00017 -0.00065 D34 3.12352 -0.00004 0.00061 -0.00039 0.00024 3.12376 D35 -0.66605 -0.00003 -0.01046 -0.00035 -0.01073 -0.67677 D36 2.45907 -0.00007 -0.00995 -0.00079 -0.01066 2.44840 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.033752 0.001800 NO RMS Displacement 0.008927 0.001200 NO Predicted change in Energy=-4.817848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013193 0.736210 -0.551477 2 1 0 0.175087 1.318928 0.337376 3 1 0 0.792427 0.770004 -1.288789 4 6 0 -1.080814 0.026191 -0.730336 5 1 0 -1.204743 -0.540096 -1.637826 6 6 0 -2.242965 -0.038403 0.235397 7 1 0 -3.024318 0.623160 -0.132256 8 1 0 -1.945664 0.330627 1.210391 9 6 0 -2.856610 -1.448385 0.362532 10 1 0 -3.801828 -1.367611 0.894270 11 1 0 -3.101123 -1.816185 -0.631808 12 6 0 -2.013680 -2.487360 1.068934 13 1 0 -2.477218 -3.457477 1.133448 14 6 0 -0.824397 -2.315175 1.604660 15 1 0 -0.318484 -3.122469 2.099765 16 1 0 -0.300423 -1.382650 1.562839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075095 0.000000 3 H 1.073302 1.823962 0.000000 4 C 1.316423 2.094866 2.091449 0.000000 5 H 2.071830 3.043242 2.413892 1.076837 0.000000 6 C 2.511861 2.774837 3.491456 1.512417 2.199674 7 H 3.068387 3.307694 3.990824 2.119264 2.632634 8 H 2.665669 2.497294 3.733107 2.146407 3.069114 9 C 3.720704 4.104856 4.578600 2.553857 2.748652 10 H 4.590275 4.831508 5.517456 3.462072 3.720368 11 H 4.027423 4.637003 4.720140 2.736001 2.497345 12 C 4.138279 4.451259 4.903418 3.228862 3.431147 13 H 5.160245 5.521096 5.867657 4.190415 4.220221 14 C 3.829025 3.976391 4.528189 3.316617 3.716084 15 H 4.693453 4.803711 5.278993 4.301707 4.628574 16 H 3.009694 3.004396 3.736311 2.802230 3.431027 6 7 8 9 10 6 C 0.000000 7 H 1.087817 0.000000 8 H 1.084059 1.746932 0.000000 9 C 1.542975 2.136408 2.171076 0.000000 10 H 2.151967 2.370959 2.535604 1.087523 0.000000 11 H 2.156150 2.491155 3.055745 1.088013 1.738136 12 C 2.597065 3.484190 2.822355 1.512946 2.117031 13 H 3.542801 4.307310 3.825990 2.185109 2.485827 14 C 3.011795 4.060830 2.900509 2.534581 3.204314 15 H 4.085457 5.131588 3.919512 3.501803 4.082454 16 H 2.709718 3.783678 2.401323 2.824739 3.564694 11 12 13 14 15 11 H 0.000000 12 C 2.127330 0.000000 13 H 2.489825 1.077106 0.000000 14 C 3.230210 1.315691 2.063664 0.000000 15 H 4.112293 2.083186 2.388751 1.073686 0.000000 16 H 3.584459 2.097516 3.037716 1.070467 1.820875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305434 0.696290 -0.021014 2 1 0 -2.407285 0.986150 1.009247 3 1 0 -2.979444 1.163247 -0.713574 4 6 0 -1.410090 -0.185973 -0.412089 5 1 0 -1.344596 -0.451175 -1.453701 6 6 0 -0.457193 -0.921934 0.503201 7 1 0 -0.858629 -1.917764 0.677898 8 1 0 -0.400269 -0.427832 1.466429 9 6 0 0.955520 -1.093859 -0.092999 10 1 0 1.504319 -1.806929 0.517784 11 1 0 0.868307 -1.546226 -1.078662 12 6 0 1.793698 0.160360 -0.208750 13 1 0 2.770549 -0.003093 -0.632073 14 6 0 1.458097 1.377255 0.162170 15 1 0 2.140661 2.198251 0.048706 16 1 0 0.498799 1.612532 0.574834 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456870 2.3736734 1.8587667 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 220.7545411945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689145672 A.U. after 9 cycles Convg = 0.9746D-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 -0.000030946 0.000246024 -0.000052481 2 1 -0.000097435 -0.000220905 0.000130864 3 1 -0.000015350 -0.000205981 0.000027765 4 6 0.000063018 -0.000160279 0.000059957 5 1 0.000022339 0.000040699 -0.000002089 6 6 -0.000061629 0.000136294 -0.000050371 7 1 -0.000014674 -0.000025256 0.000041048 8 1 0.000009918 -0.000016160 -0.000011651 9 6 -0.000025149 0.000021397 -0.000090753 10 1 0.000018528 0.000021984 0.000018369 11 1 -0.000005478 -0.000014149 -0.000012567 12 6 -0.000104723 0.000082530 0.000045100 13 1 -0.000009847 -0.000037461 -0.000068570 14 6 0.000148229 -0.000231212 0.000189075 15 1 0.000009921 -0.000014782 -0.000048213 16 1 0.000093278 0.000377254 -0.000175483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377254 RMS 0.000109828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239233 RMS 0.000066491 Search for a local minimum. Step number 20 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 Trust test= 1.43D+00 RLast= 6.48D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00189 0.00575 0.01292 0.01598 Eigenvalues --- 0.01855 0.02416 0.02730 0.03452 0.03773 Eigenvalues --- 0.04360 0.04926 0.05307 0.05824 0.07442 Eigenvalues --- 0.09481 0.09905 0.11158 0.12060 0.13133 Eigenvalues --- 0.13800 0.14953 0.16022 0.16185 0.16451 Eigenvalues --- 0.21117 0.23759 0.27639 0.28675 0.28924 Eigenvalues --- 0.37113 0.37223 0.37230 0.37243 0.37262 Eigenvalues --- 0.37291 0.37301 0.37379 0.37814 0.47596 Eigenvalues --- 0.54162 0.623111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.30928171D-06. Quartic linear search produced a step of 0.69772. Iteration 1 RMS(Cart)= 0.00607776 RMS(Int)= 0.00002798 Iteration 2 RMS(Cart)= 0.00003001 RMS(Int)= 0.00001510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 -0.00003 -0.00009 -0.00006 -0.00015 2.03148 R2 2.02825 -0.00004 -0.00005 -0.00005 -0.00011 2.02814 R3 2.48768 -0.00006 0.00003 0.00000 0.00003 2.48771 R4 5.68750 -0.00024 0.00560 -0.01347 -0.00787 5.67963 R5 2.03493 -0.00002 -0.00005 -0.00004 -0.00009 2.03484 R6 2.85805 -0.00001 -0.00010 -0.00005 -0.00014 2.85791 R7 2.05568 -0.00002 -0.00006 -0.00006 -0.00013 2.05555 R8 2.04858 -0.00001 -0.00013 -0.00001 -0.00014 2.04843 R9 2.91580 -0.00004 0.00057 0.00005 0.00063 2.91643 R10 2.05512 -0.00001 -0.00002 -0.00003 -0.00005 2.05507 R11 2.05605 0.00002 -0.00004 0.00002 -0.00003 2.05602 R12 2.85905 0.00009 0.00025 0.00026 0.00051 2.85956 R13 2.03543 0.00003 0.00010 0.00005 0.00014 2.03558 R14 2.48630 0.00020 0.00002 0.00011 0.00013 2.48642 R15 2.02897 -0.00001 -0.00006 -0.00004 -0.00010 2.02888 R16 2.02289 0.00018 -0.00014 0.00020 0.00006 2.02295 A1 2.02813 0.00016 0.00065 0.00062 0.00129 2.02942 A2 2.12918 -0.00011 -0.00050 -0.00046 -0.00097 2.12821 A3 1.38622 -0.00019 -0.01262 0.00010 -0.01251 1.37371 A4 2.12586 -0.00005 -0.00014 -0.00015 -0.00031 2.12555 A5 2.19002 -0.00014 0.00614 -0.00365 0.00250 2.19252 A6 1.19086 0.00011 0.00622 0.00137 0.00753 1.19839 A7 2.08723 -0.00001 0.00009 0.00005 0.00015 2.08738 A8 2.18323 -0.00005 -0.00008 -0.00038 -0.00048 2.18275 A9 2.01222 0.00006 -0.00001 0.00034 0.00035 2.01257 A10 1.88614 0.00006 0.00025 0.00052 0.00077 1.88692 A11 1.92732 0.00002 0.00006 -0.00016 -0.00011 1.92721 A12 1.97930 -0.00009 -0.00053 -0.00022 -0.00074 1.97856 A13 1.86913 -0.00001 0.00015 0.00016 0.00031 1.86944 A14 1.87331 0.00001 -0.00003 0.00003 0.00000 1.87332 A15 1.92414 0.00001 0.00013 -0.00027 -0.00015 1.92399 A16 1.89450 -0.00001 0.00010 -0.00023 -0.00013 1.89437 A17 1.89968 0.00000 -0.00004 0.00008 0.00005 1.89973 A18 2.03133 0.00000 0.00037 0.00012 0.00048 2.03180 A19 1.85108 0.00001 0.00004 0.00009 0.00013 1.85121 A20 1.88279 0.00000 -0.00031 -0.00002 -0.00032 1.88246 A21 1.89628 0.00000 -0.00018 -0.00004 -0.00022 1.89606 A22 1.98964 -0.00007 -0.00051 -0.00024 -0.00074 1.98890 A23 2.21913 0.00007 0.00054 0.00023 0.00075 2.21988 A24 2.07429 -0.00001 -0.00003 0.00002 0.00000 2.07429 A25 2.11214 0.00004 0.00024 0.00008 0.00034 2.11247 A26 2.14189 -0.00010 -0.00074 -0.00058 -0.00134 2.14055 A27 2.02904 0.00006 0.00050 0.00049 0.00100 2.03004 A28 2.33469 -0.00006 -0.00578 0.00409 -0.00173 2.33297 D1 3.13693 0.00010 0.00021 0.00054 0.00075 3.13769 D2 0.03146 0.00011 0.00008 -0.00006 0.00002 0.03148 D3 0.00137 -0.00009 -0.00129 -0.00130 -0.00259 -0.00122 D4 -3.10410 -0.00008 -0.00142 -0.00190 -0.00332 -3.10742 D5 -2.07894 0.00002 -0.01158 0.00233 -0.00926 -2.08819 D6 1.09878 0.00003 -0.01172 0.00174 -0.00999 1.08879 D7 2.69590 -0.00004 0.01724 -0.00498 0.01228 2.70819 D8 -1.58465 0.00001 0.01007 -0.00460 0.00543 -1.57921 D9 0.41104 0.00003 0.01281 -0.00353 0.00934 0.42038 D10 1.74723 0.00001 0.00936 0.00233 0.01170 1.75893 D11 -0.29193 -0.00002 0.00900 0.00194 0.01094 -0.28099 D12 -2.46144 0.00002 0.00918 0.00258 0.01177 -2.44967 D13 -1.35962 0.00003 0.00923 0.00177 0.01099 -1.34863 D14 2.88440 0.00000 0.00887 0.00137 0.01023 2.89464 D15 0.71489 0.00003 0.00905 0.00202 0.01107 0.72596 D16 -2.92941 -0.00002 0.00422 -0.00119 0.00302 -2.92639 D17 -0.92208 -0.00002 0.00430 -0.00116 0.00313 -0.91894 D18 1.22688 -0.00002 0.00430 -0.00106 0.00322 1.23011 D19 -0.84753 0.00001 0.00420 -0.00066 0.00354 -0.84398 D20 1.15981 0.00001 0.00428 -0.00063 0.00365 1.16346 D21 -2.97442 0.00002 0.00428 -0.00053 0.00374 -2.97068 D22 1.18254 0.00001 0.00444 -0.00060 0.00384 1.18638 D23 -3.09331 0.00002 0.00452 -0.00057 0.00394 -3.08937 D24 -0.94435 0.00002 0.00451 -0.00047 0.00403 -0.94032 D25 -3.13857 0.00003 0.00445 -0.00294 0.00151 -3.13706 D26 0.02003 -0.00001 0.00473 -0.00356 0.00117 0.02119 D27 1.01157 0.00004 0.00431 -0.00271 0.00161 1.01318 D28 -2.11302 0.00001 0.00460 -0.00333 0.00126 -2.11176 D29 -0.98785 0.00003 0.00452 -0.00278 0.00174 -0.98611 D30 2.17075 0.00000 0.00480 -0.00340 0.00140 2.17214 D31 3.12321 0.00004 -0.00018 0.00041 0.00025 3.12346 D32 -0.03556 0.00000 -0.00013 0.00001 -0.00011 -0.03567 D33 -0.00065 0.00001 0.00012 -0.00024 -0.00011 -0.00076 D34 3.12376 -0.00003 0.00017 -0.00063 -0.00046 3.12330 D35 -0.67677 -0.00001 -0.00748 0.00298 -0.00446 -0.68123 D36 2.44840 -0.00004 -0.00744 0.00260 -0.00481 2.44360 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.028168 0.001800 NO RMS Displacement 0.006078 0.001200 NO Predicted change in Energy=-3.539070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013885 0.731180 -0.550631 2 1 0 0.180257 1.304022 0.343701 3 1 0 0.792782 0.764835 -1.288225 4 6 0 -1.084707 0.029361 -0.733808 5 1 0 -1.213825 -0.528032 -1.646011 6 6 0 -2.244680 -0.037179 0.234291 7 1 0 -3.028130 0.623225 -0.130776 8 1 0 -1.945525 0.331151 1.208898 9 6 0 -2.855459 -1.448761 0.361505 10 1 0 -3.801248 -1.369719 0.892434 11 1 0 -3.098261 -1.817573 -0.632862 12 6 0 -2.011304 -2.486208 1.069265 13 1 0 -2.473220 -3.457310 1.131844 14 6 0 -0.823386 -2.312373 1.607641 15 1 0 -0.316796 -3.118957 2.103102 16 1 0 -0.301941 -1.378355 1.566753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075015 0.000000 3 H 1.073246 1.824580 0.000000 4 C 1.316437 2.094258 2.091235 0.000000 5 H 2.071894 3.042834 2.413708 1.076789 0.000000 6 C 2.511493 2.773285 3.491054 1.512343 2.199803 7 H 3.072749 3.313964 3.994885 2.119720 2.629265 8 H 2.663692 2.492788 3.731224 2.146204 3.069868 9 C 3.717159 4.098012 4.575072 2.553453 2.751876 10 H 4.588187 4.827254 5.515134 3.461457 3.721142 11 H 4.023476 4.631059 4.715776 2.734183 2.498096 12 C 4.132438 4.437931 4.897953 3.230750 3.441387 13 H 5.153626 5.507485 5.860888 4.191122 4.228856 14 C 3.823922 3.960197 4.524075 3.321805 3.731295 15 H 4.687772 4.785949 5.274098 4.306931 4.644718 16 H 3.005529 2.987226 3.733977 2.808375 3.446220 6 7 8 9 10 6 C 0.000000 7 H 1.087750 0.000000 8 H 1.083984 1.747016 0.000000 9 C 1.543307 2.136651 2.171208 0.000000 10 H 2.152143 2.369914 2.537088 1.087497 0.000000 11 H 2.156468 2.492890 3.055797 1.087998 1.738186 12 C 2.597958 3.484624 2.821584 1.513215 2.117006 13 H 3.543321 4.307307 3.825811 2.184902 2.485761 14 C 3.013747 4.062108 2.899381 2.535351 3.204338 15 H 4.087364 5.132784 3.918623 3.502503 4.082519 16 H 2.710801 3.784181 2.398299 2.824542 3.563696 11 12 13 14 15 11 H 0.000000 12 C 2.127389 0.000000 13 H 2.488695 1.077182 0.000000 14 C 3.231058 1.315757 2.063787 0.000000 15 H 4.112864 2.083399 2.389140 1.073636 0.000000 16 H 3.584776 2.096844 3.037375 1.070498 1.821425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300045 0.701755 -0.022241 2 1 0 -2.391623 1.002233 1.005856 3 1 0 -2.974063 1.167804 -0.715318 4 6 0 -1.413174 -0.190178 -0.410728 5 1 0 -1.356517 -0.466136 -1.450012 6 6 0 -0.458452 -0.922277 0.505633 7 1 0 -0.858132 -1.917971 0.684659 8 1 0 -0.400116 -0.424459 1.466775 9 6 0 0.953581 -1.094405 -0.092975 10 1 0 1.503265 -1.807292 0.517180 11 1 0 0.864794 -1.546951 -1.078398 12 6 0 1.792342 0.159580 -0.210532 13 1 0 2.767742 -0.005035 -0.636934 14 6 0 1.459313 1.376934 0.161433 15 1 0 2.142241 2.197295 0.046059 16 1 0 0.501019 1.612051 0.576594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7329010 2.3771095 1.8598645 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 220.7522235740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689150737 A.U. after 9 cycles Convg = 0.6445D-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 -0.000089038 -0.000064246 -0.000014139 2 1 0.000006835 -0.000097517 0.000083513 3 1 0.000000342 -0.000032976 0.000013329 4 6 0.000071268 -0.000012225 0.000158278 5 1 0.000001158 -0.000015369 -0.000000188 6 6 -0.000053882 -0.000123555 -0.000104215 7 1 -0.000006130 0.000006671 0.000008835 8 1 -0.000001801 0.000019856 0.000020982 9 6 0.000063079 0.000056875 -0.000003313 10 1 -0.000004797 0.000010827 0.000021896 11 1 -0.000012765 -0.000002412 -0.000005712 12 6 -0.000142472 -0.000020413 -0.000010572 13 1 0.000017942 -0.000005838 -0.000036863 14 6 -0.000081963 -0.000022826 -0.000015481 15 1 0.000029170 0.000005962 -0.000030250 16 1 0.000203053 0.000297184 -0.000086102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297184 RMS 0.000074642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000266575 RMS 0.000048664 Search for a local minimum. Step number 21 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 Trust test= 1.43D+00 RLast= 4.10D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00173 0.00525 0.01080 0.01404 Eigenvalues --- 0.01863 0.02215 0.02740 0.03448 0.03619 Eigenvalues --- 0.04335 0.04986 0.05290 0.05859 0.07379 Eigenvalues --- 0.09475 0.09907 0.11141 0.11710 0.13094 Eigenvalues --- 0.13969 0.14519 0.16024 0.16201 0.16483 Eigenvalues --- 0.21781 0.24911 0.27824 0.28637 0.31837 Eigenvalues --- 0.37131 0.37224 0.37234 0.37241 0.37263 Eigenvalues --- 0.37289 0.37355 0.37600 0.38177 0.47641 Eigenvalues --- 0.54114 0.618581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98856142D-06. Quartic linear search produced a step of 0.73282. Iteration 1 RMS(Cart)= 0.00451287 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 0.00002 -0.00011 0.00001 -0.00010 2.03138 R2 2.02814 -0.00001 -0.00008 -0.00002 -0.00010 2.02804 R3 2.48771 -0.00003 0.00002 -0.00001 0.00001 2.48772 R4 5.67963 -0.00027 -0.00577 -0.01273 -0.01850 5.66113 R5 2.03484 0.00001 -0.00007 0.00000 -0.00007 2.03477 R6 2.85791 -0.00002 -0.00010 -0.00008 -0.00019 2.85773 R7 2.05555 0.00001 -0.00009 0.00000 -0.00010 2.05545 R8 2.04843 0.00003 -0.00010 0.00005 -0.00005 2.04838 R9 2.91643 -0.00011 0.00046 -0.00013 0.00033 2.91675 R10 2.05507 0.00002 -0.00004 0.00000 -0.00003 2.05504 R11 2.05602 0.00001 -0.00002 0.00002 0.00000 2.05602 R12 2.85956 -0.00005 0.00037 -0.00006 0.00031 2.85987 R13 2.03558 0.00000 0.00011 -0.00001 0.00010 2.03567 R14 2.48642 0.00011 0.00009 0.00008 0.00017 2.48659 R15 2.02888 0.00000 -0.00007 0.00001 -0.00006 2.02882 R16 2.02295 0.00015 0.00004 0.00020 0.00024 2.02319 A1 2.02942 0.00003 0.00095 0.00014 0.00108 2.03050 A2 2.12821 -0.00003 -0.00071 -0.00017 -0.00087 2.12734 A3 1.37371 -0.00009 -0.00917 0.00196 -0.00721 1.36650 A4 2.12555 0.00000 -0.00023 0.00003 -0.00020 2.12535 A5 2.19252 -0.00003 0.00183 -0.00316 -0.00133 2.19120 A6 1.19839 0.00004 0.00552 0.00005 0.00556 1.20396 A7 2.08738 -0.00004 0.00011 0.00007 0.00019 2.08757 A8 2.18275 0.00008 -0.00035 -0.00018 -0.00054 2.18221 A9 2.01257 -0.00004 0.00026 0.00011 0.00037 2.01294 A10 1.88692 0.00002 0.00057 0.00012 0.00069 1.88761 A11 1.92721 -0.00001 -0.00008 -0.00021 -0.00030 1.92691 A12 1.97856 0.00000 -0.00054 0.00013 -0.00040 1.97816 A13 1.86944 -0.00001 0.00023 0.00002 0.00025 1.86969 A14 1.87332 -0.00001 0.00000 0.00014 0.00013 1.87345 A15 1.92399 0.00001 -0.00011 -0.00019 -0.00030 1.92369 A16 1.89437 0.00000 -0.00010 -0.00007 -0.00017 1.89420 A17 1.89973 0.00001 0.00004 0.00016 0.00020 1.89993 A18 2.03180 -0.00003 0.00035 -0.00019 0.00016 2.03197 A19 1.85121 0.00000 0.00009 0.00006 0.00016 1.85137 A20 1.88246 0.00002 -0.00024 0.00003 -0.00021 1.88226 A21 1.89606 0.00000 -0.00016 0.00003 -0.00014 1.89592 A22 1.98890 0.00001 -0.00054 0.00009 -0.00045 1.98845 A23 2.21988 -0.00001 0.00055 -0.00018 0.00037 2.22024 A24 2.07429 0.00001 0.00000 0.00010 0.00010 2.07439 A25 2.11247 -0.00003 0.00025 -0.00005 0.00020 2.11267 A26 2.14055 0.00009 -0.00098 0.00002 -0.00097 2.13958 A27 2.03004 -0.00007 0.00073 0.00002 0.00075 2.03080 A28 2.33297 -0.00012 -0.00126 0.00394 0.00266 2.33563 D1 3.13769 0.00006 0.00055 0.00049 0.00104 3.13873 D2 0.03148 0.00007 0.00001 0.00015 0.00016 0.03164 D3 -0.00122 -0.00002 -0.00190 -0.00024 -0.00214 -0.00335 D4 -3.10742 -0.00001 -0.00243 -0.00058 -0.00302 -3.11043 D5 -2.08819 -0.00001 -0.00678 0.00346 -0.00333 -2.09152 D6 1.08879 0.00000 -0.00732 0.00312 -0.00421 1.08458 D7 2.70819 0.00001 0.00900 -0.00602 0.00297 2.71116 D8 -1.57921 -0.00001 0.00398 -0.00482 -0.00083 -1.58005 D9 0.42038 0.00001 0.00684 -0.00443 0.00244 0.42282 D10 1.75893 -0.00002 0.00857 0.00012 0.00869 1.76761 D11 -0.28099 -0.00001 0.00802 0.00013 0.00815 -0.27285 D12 -2.44967 -0.00001 0.00862 0.00045 0.00907 -2.44060 D13 -1.34863 0.00000 0.00806 -0.00021 0.00784 -1.34078 D14 2.89464 0.00000 0.00750 -0.00020 0.00730 2.90194 D15 0.72596 0.00000 0.00811 0.00012 0.00823 0.73419 D16 -2.92639 -0.00002 0.00222 -0.00215 0.00006 -2.92632 D17 -0.91894 -0.00001 0.00230 -0.00203 0.00026 -0.91868 D18 1.23011 -0.00003 0.00236 -0.00200 0.00036 1.23046 D19 -0.84398 0.00000 0.00260 -0.00183 0.00077 -0.84322 D20 1.16346 0.00000 0.00268 -0.00171 0.00097 1.16443 D21 -2.97068 -0.00001 0.00274 -0.00168 0.00106 -2.96961 D22 1.18638 -0.00001 0.00281 -0.00183 0.00098 1.18736 D23 -3.08937 0.00000 0.00289 -0.00170 0.00119 -3.08818 D24 -0.94032 -0.00002 0.00296 -0.00167 0.00128 -0.93904 D25 -3.13706 0.00002 0.00111 -0.00230 -0.00120 -3.13826 D26 0.02119 0.00000 0.00085 -0.00287 -0.00202 0.01917 D27 1.01318 0.00002 0.00118 -0.00210 -0.00093 1.01225 D28 -2.11176 0.00000 0.00093 -0.00267 -0.00175 -2.11350 D29 -0.98611 0.00001 0.00128 -0.00220 -0.00093 -0.98704 D30 2.17214 -0.00001 0.00102 -0.00277 -0.00175 2.17039 D31 3.12346 0.00004 0.00018 0.00051 0.00070 3.12415 D32 -0.03567 0.00000 -0.00008 -0.00020 -0.00028 -0.03596 D33 -0.00076 0.00001 -0.00008 -0.00008 -0.00016 -0.00091 D34 3.12330 -0.00002 -0.00034 -0.00079 -0.00114 3.12216 D35 -0.68123 0.00001 -0.00327 0.00304 -0.00022 -0.68146 D36 2.44360 -0.00002 -0.00352 0.00236 -0.00116 2.44244 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.020897 0.001800 NO RMS Displacement 0.004512 0.001200 NO Predicted change in Energy=-2.599913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014436 0.726871 -0.547925 2 1 0 0.182553 1.292964 0.350305 3 1 0 0.794440 0.759492 -1.284319 4 6 0 -1.087164 0.030906 -0.735364 5 1 0 -1.218568 -0.520913 -1.650584 6 6 0 -2.246853 -0.036235 0.232880 7 1 0 -3.031438 0.622904 -0.131885 8 1 0 -1.947506 0.332561 1.207220 9 6 0 -2.855444 -1.448861 0.361080 10 1 0 -3.801328 -1.370784 0.891946 11 1 0 -3.097525 -1.819018 -0.632963 12 6 0 -2.009892 -2.484644 1.069964 13 1 0 -2.471293 -3.455957 1.133910 14 6 0 -0.821411 -2.309618 1.606926 15 1 0 -0.313741 -3.115256 2.102752 16 1 0 -0.300826 -1.375104 1.563180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074962 0.000000 3 H 1.073195 1.825101 0.000000 4 C 1.316443 2.093717 2.091082 0.000000 5 H 2.071985 3.042507 2.413667 1.076754 0.000000 6 C 2.511059 2.771746 3.490636 1.512244 2.199936 7 H 3.075914 3.318317 3.998012 2.120105 2.627025 8 H 2.661810 2.488740 3.729384 2.145884 3.070311 9 C 3.714339 4.092328 4.572288 2.553178 2.754495 10 H 4.586223 4.822887 5.513192 3.461150 3.722551 11 H 4.021577 4.627112 4.713849 2.733909 2.500221 12 C 4.126657 4.426630 4.891968 3.230887 3.447290 13 H 5.148152 5.496289 5.855157 4.191446 4.235234 14 C 3.816056 3.945331 4.515497 3.321898 3.737455 15 H 4.679287 4.769673 5.264408 4.307137 4.651543 16 H 2.995739 2.970405 3.723488 2.806866 3.449662 6 7 8 9 10 6 C 0.000000 7 H 1.087699 0.000000 8 H 1.083955 1.747114 0.000000 9 C 1.543480 2.136867 2.171122 0.000000 10 H 2.152157 2.369758 2.537211 1.087479 0.000000 11 H 2.156767 2.493678 3.055833 1.087999 1.738276 12 C 2.598378 3.484946 2.821237 1.513380 2.116983 13 H 3.543548 4.307332 3.825258 2.184782 2.485052 14 C 3.014657 4.062926 2.899822 2.535809 3.205076 15 H 4.088241 5.133548 3.919006 3.502934 4.083197 16 H 2.710957 3.784378 2.398829 2.824280 3.564279 11 12 13 14 15 11 H 0.000000 12 C 2.127431 0.000000 13 H 2.488690 1.077232 0.000000 14 C 3.230865 1.315846 2.063965 0.000000 15 H 4.112642 2.083567 2.389512 1.073604 0.000000 16 H 3.583522 2.096485 3.037294 1.070625 1.821931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295231 0.704693 -0.022073 2 1 0 -2.379809 1.010243 1.005073 3 1 0 -2.968479 1.172128 -0.714884 4 6 0 -1.414184 -0.193146 -0.410226 5 1 0 -1.362970 -0.474098 -1.448418 6 6 0 -0.458778 -0.924450 0.505895 7 1 0 -0.856967 -1.920615 0.685314 8 1 0 -0.400552 -0.426147 1.466760 9 6 0 0.953457 -1.094549 -0.093262 10 1 0 1.504041 -1.807066 0.516482 11 1 0 0.865155 -1.546520 -1.078994 12 6 0 1.791056 0.160473 -0.210174 13 1 0 2.766884 -0.003563 -0.635946 14 6 0 1.456535 1.377848 0.160699 15 1 0 2.138560 2.198912 0.045288 16 1 0 0.497014 1.611509 0.574172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7210912 2.3826461 1.8617914 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 220.7800831334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689154418 A.U. after 9 cycles Convg = 0.4001D-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 -0.000116836 -0.000320580 0.000024631 2 1 0.000089842 0.000016532 0.000032165 3 1 0.000010754 0.000118037 -0.000006333 4 6 0.000068665 0.000098215 0.000188229 5 1 -0.000017754 -0.000047894 -0.000003384 6 6 -0.000035095 -0.000277671 -0.000107939 7 1 -0.000002726 0.000025266 -0.000017043 8 1 -0.000016932 0.000039422 0.000039077 9 6 0.000108355 0.000067116 0.000065414 10 1 -0.000023255 0.000004349 0.000011426 11 1 -0.000016459 0.000011848 -0.000001492 12 6 -0.000107294 -0.000084757 -0.000045664 13 1 0.000033322 0.000019057 0.000002694 14 6 -0.000223184 0.000155650 -0.000192895 15 1 0.000036129 0.000022621 -0.000005246 16 1 0.000212465 0.000152789 0.000016359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320580 RMS 0.000103373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000234007 RMS 0.000059836 Search for a local minimum. Step number 22 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 Trust test= 1.42D+00 RLast= 3.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00082 0.00160 0.00405 0.00894 0.01388 Eigenvalues --- 0.01861 0.02145 0.02734 0.03444 0.03497 Eigenvalues --- 0.04335 0.05162 0.05281 0.06071 0.07356 Eigenvalues --- 0.09474 0.09927 0.11149 0.11913 0.13114 Eigenvalues --- 0.14035 0.14397 0.16026 0.16201 0.16532 Eigenvalues --- 0.22038 0.25653 0.27781 0.28610 0.34634 Eigenvalues --- 0.37127 0.37224 0.37231 0.37241 0.37264 Eigenvalues --- 0.37293 0.37357 0.37717 0.40609 0.47781 Eigenvalues --- 0.54605 0.618921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06626178D-06. Quartic linear search produced a step of 0.70774. Iteration 1 RMS(Cart)= 0.00384077 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 0.00005 -0.00007 0.00005 -0.00002 2.03136 R2 2.02804 0.00002 -0.00007 0.00002 -0.00005 2.02799 R3 2.48772 0.00000 0.00001 -0.00004 -0.00003 2.48769 R4 5.66113 -0.00023 -0.01309 -0.00839 -0.02148 5.63965 R5 2.03477 0.00003 -0.00005 0.00003 -0.00002 2.03475 R6 2.85773 -0.00002 -0.00013 -0.00003 -0.00017 2.85756 R7 2.05545 0.00002 -0.00007 0.00003 -0.00004 2.05542 R8 2.04838 0.00004 -0.00004 0.00006 0.00002 2.04840 R9 2.91675 -0.00014 0.00023 -0.00028 -0.00005 2.91671 R10 2.05504 0.00003 -0.00002 0.00002 0.00000 2.05503 R11 2.05602 0.00000 0.00000 0.00001 0.00002 2.05604 R12 2.85987 -0.00013 0.00022 -0.00011 0.00011 2.85998 R13 2.03567 -0.00003 0.00007 -0.00005 0.00002 2.03569 R14 2.48659 0.00000 0.00012 -0.00001 0.00011 2.48670 R15 2.02882 0.00000 -0.00004 0.00003 -0.00001 2.02881 R16 2.02319 0.00005 0.00017 0.00010 0.00027 2.02346 A1 2.03050 -0.00007 0.00076 -0.00025 0.00051 2.03101 A2 2.12734 0.00003 -0.00062 0.00012 -0.00050 2.12683 A3 1.36650 0.00000 -0.00511 0.00175 -0.00336 1.36313 A4 2.12535 0.00004 -0.00014 0.00013 -0.00001 2.12534 A5 2.19120 0.00008 -0.00094 -0.00127 -0.00222 2.18898 A6 1.20396 -0.00002 0.00394 -0.00031 0.00363 1.20758 A7 2.08757 -0.00005 0.00014 0.00000 0.00014 2.08771 A8 2.18221 0.00015 -0.00038 0.00006 -0.00032 2.18189 A9 2.01294 -0.00011 0.00026 -0.00007 0.00020 2.01313 A10 1.88761 -0.00002 0.00049 -0.00010 0.00039 1.88800 A11 1.92691 -0.00002 -0.00021 0.00000 -0.00021 1.92670 A12 1.97816 0.00006 -0.00029 0.00016 -0.00013 1.97803 A13 1.86969 0.00000 0.00018 -0.00008 0.00010 1.86979 A14 1.87345 -0.00002 0.00010 0.00009 0.00019 1.87364 A15 1.92369 0.00000 -0.00021 -0.00008 -0.00029 1.92340 A16 1.89420 0.00001 -0.00012 -0.00002 -0.00014 1.89406 A17 1.89993 0.00001 0.00014 0.00004 0.00018 1.90010 A18 2.03197 -0.00006 0.00012 -0.00028 -0.00017 2.03180 A19 1.85137 -0.00001 0.00011 0.00000 0.00011 1.85148 A20 1.88226 0.00004 -0.00015 0.00016 0.00002 1.88227 A21 1.89592 0.00001 -0.00010 0.00013 0.00003 1.89595 A22 1.98845 0.00006 -0.00032 0.00030 -0.00002 1.98843 A23 2.22024 -0.00007 0.00026 -0.00031 -0.00006 2.22019 A24 2.07439 0.00001 0.00007 0.00002 0.00009 2.07448 A25 2.11267 -0.00007 0.00014 -0.00009 0.00005 2.11272 A26 2.13958 0.00022 -0.00068 0.00037 -0.00032 2.13926 A27 2.03080 -0.00015 0.00053 -0.00028 0.00026 2.03105 A28 2.33563 -0.00015 0.00188 0.00213 0.00401 2.33964 D1 3.13873 0.00002 0.00074 0.00014 0.00088 3.13960 D2 0.03164 0.00003 0.00011 0.00021 0.00032 0.03197 D3 -0.00335 0.00004 -0.00151 0.00058 -0.00093 -0.00428 D4 -3.11043 0.00005 -0.00213 0.00065 -0.00149 -3.11192 D5 -2.09152 -0.00003 -0.00235 0.00225 -0.00011 -2.09163 D6 1.08458 -0.00002 -0.00298 0.00231 -0.00067 1.08392 D7 2.71116 0.00005 0.00210 -0.00346 -0.00137 2.70978 D8 -1.58005 -0.00003 -0.00059 -0.00268 -0.00326 -1.58330 D9 0.42282 0.00000 0.00173 -0.00259 -0.00086 0.42196 D10 1.76761 -0.00003 0.00615 -0.00043 0.00572 1.77333 D11 -0.27285 0.00000 0.00577 -0.00027 0.00549 -0.26735 D12 -2.44060 -0.00003 0.00642 -0.00028 0.00614 -2.43446 D13 -1.34078 -0.00002 0.00555 -0.00036 0.00519 -1.33559 D14 2.90194 0.00001 0.00517 -0.00021 0.00496 2.90690 D15 0.73419 -0.00002 0.00582 -0.00022 0.00561 0.73980 D16 -2.92632 -0.00001 0.00004 -0.00177 -0.00172 -2.92804 D17 -0.91868 -0.00001 0.00019 -0.00176 -0.00157 -0.92025 D18 1.23046 -0.00002 0.00025 -0.00176 -0.00151 1.22895 D19 -0.84322 -0.00001 0.00054 -0.00173 -0.00119 -0.84440 D20 1.16443 -0.00001 0.00069 -0.00172 -0.00104 1.16339 D21 -2.96961 -0.00002 0.00075 -0.00173 -0.00098 -2.97059 D22 1.18736 -0.00002 0.00070 -0.00182 -0.00112 1.18624 D23 -3.08818 -0.00002 0.00084 -0.00181 -0.00097 -3.08915 D24 -0.93904 -0.00004 0.00090 -0.00181 -0.00091 -0.93995 D25 -3.13826 0.00001 -0.00085 -0.00119 -0.00204 -3.14030 D26 0.01917 0.00000 -0.00143 -0.00145 -0.00288 0.01629 D27 1.01225 0.00001 -0.00065 -0.00109 -0.00175 1.01050 D28 -2.11350 -0.00001 -0.00124 -0.00135 -0.00259 -2.11610 D29 -0.98704 -0.00001 -0.00066 -0.00124 -0.00190 -0.98894 D30 2.17039 -0.00002 -0.00124 -0.00150 -0.00274 2.16765 D31 3.12415 0.00002 0.00049 0.00012 0.00062 3.12477 D32 -0.03596 0.00001 -0.00020 0.00004 -0.00016 -0.03611 D33 -0.00091 0.00001 -0.00011 -0.00015 -0.00026 -0.00117 D34 3.12216 -0.00001 -0.00080 -0.00023 -0.00103 3.12113 D35 -0.68146 0.00002 -0.00016 0.00136 0.00120 -0.68025 D36 2.44244 0.00001 -0.00082 0.00128 0.00046 2.44290 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.014187 0.001800 NO RMS Displacement 0.003841 0.001200 NO Predicted change in Energy=-1.805555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014985 0.723309 -0.544592 2 1 0 0.183452 1.285456 0.356035 3 1 0 0.796369 0.755143 -1.279515 4 6 0 -1.088380 0.031120 -0.735492 5 1 0 -1.220339 -0.517658 -1.652448 6 6 0 -2.248920 -0.035740 0.231615 7 1 0 -3.033824 0.622337 -0.134321 8 1 0 -1.950518 0.334173 1.205836 9 6 0 -2.856149 -1.448808 0.361086 10 1 0 -3.801799 -1.371080 0.892415 11 1 0 -3.098353 -1.820079 -0.632521 12 6 0 -2.009184 -2.483141 1.070523 13 1 0 -2.470382 -3.454379 1.137186 14 6 0 -0.819340 -2.307066 1.604259 15 1 0 -0.310399 -3.111716 2.100375 16 1 0 -0.298776 -1.372565 1.556681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074951 0.000000 3 H 1.073167 1.825356 0.000000 4 C 1.316428 2.093406 2.091041 0.000000 5 H 2.072045 3.042344 2.413755 1.076745 0.000000 6 C 2.510760 2.770826 3.490386 1.512157 2.199981 7 H 3.077946 3.321302 3.999936 2.120306 2.625457 8 H 2.660568 2.486147 3.728213 2.145664 3.070597 9 C 3.712379 4.088448 4.570543 2.552974 2.756309 10 H 4.584680 4.819452 5.511919 3.461053 3.724056 11 H 4.021122 4.625131 4.713728 2.734507 2.502696 12 C 4.121550 4.418198 4.886746 3.229718 3.449634 13 H 5.143782 5.488084 5.850827 4.191128 4.238986 14 C 3.807470 3.933175 4.505972 3.318724 3.737502 15 H 4.670026 4.756231 5.253683 4.304046 4.651969 16 H 2.984372 2.956209 3.710861 2.801403 3.446543 6 7 8 9 10 6 C 0.000000 7 H 1.087681 0.000000 8 H 1.083968 1.747173 0.000000 9 C 1.543454 2.136969 2.170896 0.000000 10 H 2.152027 2.370165 2.536407 1.087477 0.000000 11 H 2.156880 2.493544 3.055795 1.088008 1.738352 12 C 2.598271 3.485044 2.821172 1.513438 2.117043 13 H 3.543472 4.307413 3.824669 2.184825 2.484495 14 C 3.014427 4.063004 2.900766 2.535878 3.205909 15 H 4.088002 5.133621 3.919737 3.503032 4.083975 16 H 2.710343 3.784126 2.400895 2.824078 3.565448 11 12 13 14 15 11 H 0.000000 12 C 2.127510 0.000000 13 H 2.489407 1.077242 0.000000 14 C 3.230208 1.315905 2.064080 0.000000 15 H 4.112145 2.083644 2.389702 1.073599 0.000000 16 H 3.581970 2.096479 3.037400 1.070767 1.822193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291435 0.705641 -0.021288 2 1 0 -2.372121 1.012814 1.005675 3 1 0 -2.964193 1.174786 -0.713376 4 6 0 -1.413714 -0.195092 -0.410224 5 1 0 -1.365302 -0.477440 -1.448162 6 6 0 -0.458260 -0.927273 0.505001 7 1 0 -0.855346 -1.924195 0.682535 8 1 0 -0.400993 -0.430458 1.466708 9 6 0 0.954548 -1.094394 -0.093577 10 1 0 1.506025 -1.806298 0.516072 11 1 0 0.867729 -1.545763 -1.079725 12 6 0 1.789843 0.162376 -0.208939 13 1 0 2.766954 0.000228 -0.632508 14 6 0 1.451567 1.379325 0.160129 15 1 0 2.131889 2.201925 0.045650 16 1 0 0.490064 1.610905 0.570523 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7116428 2.3887930 1.8640974 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 220.8257471604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689156976 A.U. after 9 cycles Convg = 0.2717D-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 -0.000105307 -0.000423233 0.000052899 2 1 0.000123731 0.000085935 -0.000009207 3 1 0.000015210 0.000186809 -0.000019332 4 6 0.000043311 0.000156789 0.000160168 5 1 -0.000029383 -0.000055565 -0.000004989 6 6 -0.000003271 -0.000298704 -0.000078878 7 1 0.000001045 0.000029878 -0.000031959 8 1 -0.000018939 0.000042244 0.000036995 9 6 0.000101527 0.000042395 0.000097932 10 1 -0.000028604 -0.000005087 0.000000187 11 1 -0.000014090 0.000012664 0.000002041 12 6 -0.000051556 -0.000096546 -0.000070528 13 1 0.000027878 0.000030444 0.000029784 14 6 -0.000245129 0.000252346 -0.000255565 15 1 0.000031896 0.000027597 0.000008441 16 1 0.000151680 0.000012036 0.000082011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423233 RMS 0.000118279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247743 RMS 0.000065260 Search for a local minimum. Step number 23 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 Trust test= 1.42D+00 RLast= 2.76D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00154 0.00324 0.00840 0.01388 Eigenvalues --- 0.01856 0.02125 0.02701 0.03367 0.03466 Eigenvalues --- 0.04336 0.05213 0.05284 0.06173 0.07376 Eigenvalues --- 0.09473 0.09925 0.11147 0.12153 0.13134 Eigenvalues --- 0.13868 0.14406 0.16021 0.16183 0.16541 Eigenvalues --- 0.22028 0.25659 0.27554 0.28580 0.32932 Eigenvalues --- 0.37114 0.37224 0.37230 0.37242 0.37264 Eigenvalues --- 0.37291 0.37357 0.37721 0.38763 0.48737 Eigenvalues --- 0.54933 0.627071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46457591D-06. Quartic linear search produced a step of 0.71294. Iteration 1 RMS(Cart)= 0.00300426 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03136 0.00006 -0.00001 0.00006 0.00005 2.03141 R2 2.02799 0.00003 -0.00004 0.00004 0.00000 2.02799 R3 2.48769 0.00001 -0.00002 -0.00005 -0.00007 2.48762 R4 5.63965 -0.00016 -0.01531 -0.00288 -0.01819 5.62145 R5 2.03475 0.00004 -0.00001 0.00005 0.00003 2.03479 R6 2.85756 -0.00002 -0.00012 -0.00006 -0.00018 2.85739 R7 2.05542 0.00003 -0.00003 0.00005 0.00002 2.05544 R8 2.04840 0.00004 0.00002 0.00006 0.00007 2.04847 R9 2.91671 -0.00012 -0.00003 -0.00024 -0.00027 2.91644 R10 2.05503 0.00002 0.00000 0.00003 0.00002 2.05505 R11 2.05604 0.00000 0.00001 0.00001 0.00002 2.05605 R12 2.85998 -0.00016 0.00008 -0.00021 -0.00013 2.85985 R13 2.03569 -0.00004 0.00001 -0.00006 -0.00005 2.03565 R14 2.48670 -0.00006 0.00008 -0.00004 0.00004 2.48674 R15 2.02881 0.00000 -0.00001 0.00004 0.00003 2.02884 R16 2.02346 -0.00004 0.00019 0.00002 0.00021 2.02366 A1 2.03101 -0.00012 0.00036 -0.00046 -0.00010 2.03090 A2 2.12683 0.00007 -0.00036 0.00032 -0.00004 2.12680 A3 1.36313 0.00006 -0.00240 0.00089 -0.00150 1.36163 A4 2.12534 0.00005 0.00000 0.00014 0.00014 2.12548 A5 2.18898 0.00012 -0.00158 0.00055 -0.00103 2.18795 A6 1.20758 -0.00005 0.00258 -0.00035 0.00223 1.20981 A7 2.08771 -0.00004 0.00010 -0.00003 0.00006 2.08777 A8 2.18189 0.00016 -0.00023 0.00026 0.00004 2.18193 A9 2.01313 -0.00012 0.00014 -0.00023 -0.00009 2.01304 A10 1.88800 -0.00004 0.00028 -0.00028 0.00000 1.88800 A11 1.92670 -0.00002 -0.00015 0.00006 -0.00010 1.92661 A12 1.97803 0.00007 -0.00009 0.00017 0.00007 1.97810 A13 1.86979 0.00000 0.00007 -0.00011 -0.00004 1.86975 A14 1.87364 -0.00002 0.00013 0.00007 0.00020 1.87384 A15 1.92340 0.00000 -0.00021 0.00008 -0.00013 1.92327 A16 1.89406 0.00002 -0.00010 0.00007 -0.00003 1.89402 A17 1.90010 0.00002 0.00013 0.00002 0.00014 1.90025 A18 2.03180 -0.00007 -0.00012 -0.00030 -0.00042 2.03138 A19 1.85148 -0.00002 0.00008 -0.00002 0.00006 1.85153 A20 1.88227 0.00004 0.00001 0.00015 0.00016 1.88243 A21 1.89595 0.00001 0.00002 0.00012 0.00014 1.89609 A22 1.98843 0.00007 -0.00002 0.00033 0.00031 1.98874 A23 2.22019 -0.00008 -0.00004 -0.00036 -0.00040 2.21979 A24 2.07448 0.00001 0.00006 0.00003 0.00009 2.07457 A25 2.11272 -0.00008 0.00003 -0.00013 -0.00009 2.11263 A26 2.13926 0.00025 -0.00023 0.00054 0.00032 2.13958 A27 2.03105 -0.00017 0.00018 -0.00042 -0.00023 2.03082 A28 2.33964 -0.00014 0.00286 0.00006 0.00292 2.34257 D1 3.13960 -0.00002 0.00063 -0.00011 0.00051 3.14012 D2 0.03197 -0.00001 0.00023 0.00004 0.00027 0.03224 D3 -0.00428 0.00008 -0.00066 0.00104 0.00038 -0.00391 D4 -3.11192 0.00008 -0.00106 0.00119 0.00014 -3.11178 D5 -2.09163 -0.00004 -0.00008 0.00058 0.00049 -2.09114 D6 1.08392 -0.00004 -0.00048 0.00073 0.00025 1.08416 D7 2.70978 0.00007 -0.00098 -0.00010 -0.00109 2.70870 D8 -1.58330 -0.00003 -0.00232 -0.00001 -0.00233 -1.58563 D9 0.42196 0.00000 -0.00061 -0.00010 -0.00071 0.42126 D10 1.77333 -0.00003 0.00408 -0.00051 0.00357 1.77690 D11 -0.26735 0.00001 0.00392 -0.00024 0.00367 -0.26368 D12 -2.43446 -0.00003 0.00438 -0.00051 0.00387 -2.43059 D13 -1.33559 -0.00002 0.00370 -0.00037 0.00333 -1.33226 D14 2.90690 0.00001 0.00354 -0.00010 0.00344 2.91034 D15 0.73980 -0.00002 0.00400 -0.00037 0.00363 0.74343 D16 -2.92804 0.00000 -0.00123 -0.00106 -0.00228 -2.93033 D17 -0.92025 0.00000 -0.00112 -0.00104 -0.00216 -0.92241 D18 1.22895 -0.00002 -0.00108 -0.00109 -0.00216 1.22679 D19 -0.84440 -0.00001 -0.00084 -0.00126 -0.00210 -0.84650 D20 1.16339 -0.00001 -0.00074 -0.00124 -0.00198 1.16141 D21 -2.97059 -0.00003 -0.00070 -0.00129 -0.00198 -2.97257 D22 1.18624 -0.00002 -0.00080 -0.00131 -0.00211 1.18413 D23 -3.08915 -0.00002 -0.00069 -0.00129 -0.00198 -3.09114 D24 -0.93995 -0.00004 -0.00065 -0.00134 -0.00199 -0.94194 D25 -3.14030 0.00000 -0.00145 0.00029 -0.00116 -3.14145 D26 0.01629 0.00000 -0.00206 0.00038 -0.00167 0.01462 D27 1.01050 -0.00001 -0.00125 0.00030 -0.00094 1.00956 D28 -2.11610 -0.00001 -0.00185 0.00039 -0.00146 -2.11755 D29 -0.98894 -0.00002 -0.00136 0.00019 -0.00116 -0.99010 D30 2.16765 -0.00001 -0.00196 0.00028 -0.00167 2.16598 D31 3.12477 0.00001 0.00044 0.00002 0.00047 3.12524 D32 -0.03611 0.00000 -0.00011 -0.00006 -0.00016 -0.03627 D33 -0.00117 0.00001 -0.00018 0.00012 -0.00007 -0.00124 D34 3.12113 0.00001 -0.00074 0.00003 -0.00070 3.12043 D35 -0.68025 0.00002 0.00086 -0.00039 0.00047 -0.67978 D36 2.44290 0.00002 0.00033 -0.00046 -0.00013 2.44277 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.010169 0.001800 NO RMS Displacement 0.003005 0.001200 NO Predicted change in Energy=-1.280291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015602 0.720368 -0.541688 2 1 0 0.184280 1.280447 0.360218 3 1 0 0.797844 0.752152 -1.275700 4 6 0 -1.088857 0.030649 -0.734922 5 1 0 -1.220874 -0.516512 -1.652856 6 6 0 -2.250491 -0.035670 0.230762 7 1 0 -3.035202 0.621746 -0.136807 8 1 0 -1.953352 0.335467 1.204946 9 6 0 -2.857096 -1.448753 0.361289 10 1 0 -3.802319 -1.371086 0.893409 11 1 0 -3.099972 -1.820673 -0.631922 12 6 0 -2.008836 -2.482011 1.070591 13 1 0 -2.469486 -3.453332 1.139398 14 6 0 -0.817899 -2.304704 1.601533 15 1 0 -0.307586 -3.108552 2.097572 16 1 0 -0.297314 -1.370227 1.551300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074977 0.000000 3 H 1.073166 1.825318 0.000000 4 C 1.316389 2.093371 2.091088 0.000000 5 H 2.072062 3.042365 2.413913 1.076763 0.000000 6 C 2.510667 2.770745 3.490334 1.512063 2.199849 7 H 3.079133 3.323550 4.000790 2.120234 2.624085 8 H 2.660011 2.485160 3.727775 2.145542 3.070737 9 C 3.711179 4.086380 4.569716 2.552838 2.757368 10 H 4.583689 4.817457 5.511322 3.461098 3.725268 11 H 4.021422 4.624673 4.714536 2.735432 2.504826 12 C 4.117405 4.412536 4.882862 3.227956 3.449817 13 H 5.140183 5.482541 5.847584 4.190148 4.240358 14 C 3.799892 3.924096 4.498162 3.314561 3.735113 15 H 4.661627 4.745908 5.244613 4.299766 4.649567 16 H 2.974744 2.945621 3.700782 2.795677 3.442152 6 7 8 9 10 6 C 0.000000 7 H 1.087692 0.000000 8 H 1.084006 1.747185 0.000000 9 C 1.543312 2.137004 2.170703 0.000000 10 H 2.151885 2.370906 2.535361 1.087488 0.000000 11 H 2.156868 2.492939 3.055775 1.088017 1.738406 12 C 2.597748 3.484903 2.821226 1.513367 2.117105 13 H 3.543162 4.307551 3.824355 2.184957 2.484493 14 C 3.013278 4.062310 2.901213 2.535583 3.206220 15 H 4.086864 5.132977 3.920025 3.502801 4.084355 16 H 2.709200 3.783344 2.402461 2.823965 3.566214 11 12 13 14 15 11 H 0.000000 12 C 2.127557 0.000000 13 H 2.490114 1.077217 0.000000 14 C 3.229623 1.315928 2.064135 0.000000 15 H 4.111714 2.083625 2.389724 1.073614 0.000000 16 H 3.581097 2.096772 3.037650 1.070877 1.822166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288723 0.705485 -0.020649 2 1 0 -2.367722 1.013154 1.006324 3 1 0 -2.961735 1.175360 -0.711995 4 6 0 -1.412634 -0.196468 -0.410300 5 1 0 -1.365490 -0.478993 -1.448267 6 6 0 -0.457220 -0.929694 0.503975 7 1 0 -0.853593 -1.927320 0.679203 8 1 0 -0.401131 -0.434785 1.466777 9 6 0 0.956131 -1.094079 -0.093711 10 1 0 1.508541 -1.805049 0.516204 11 1 0 0.870900 -1.545356 -1.080051 12 6 0 1.788688 0.164518 -0.207988 13 1 0 2.766912 0.004849 -0.629866 14 6 0 1.446334 1.380705 0.159911 15 1 0 2.124596 2.205124 0.046153 16 1 0 0.483271 1.610213 0.568094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7050876 2.3942507 1.8663435 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 220.8755627167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689158747 A.U. after 8 cycles Convg = 0.8816D-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 -0.000061906 -0.000360590 0.000059644 2 1 0.000105864 0.000100323 -0.000031411 3 1 0.000014391 0.000167602 -0.000021811 4 6 0.000010797 0.000138297 0.000089856 5 1 -0.000027348 -0.000039589 -0.000006649 6 6 0.000018926 -0.000204899 -0.000032309 7 1 0.000000128 0.000021071 -0.000029022 8 1 -0.000017061 0.000027271 0.000022383 9 6 0.000055551 0.000010466 0.000091935 10 1 -0.000024822 -0.000008603 -0.000011422 11 1 -0.000007236 0.000009615 0.000004050 12 6 0.000018379 -0.000064566 -0.000068238 13 1 0.000012621 0.000027242 0.000041620 14 6 -0.000165747 0.000238409 -0.000230252 15 1 0.000017329 0.000023580 0.000019203 16 1 0.000050132 -0.000085630 0.000102422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360590 RMS 0.000096571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190447 RMS 0.000052119 Search for a local minimum. Step number 24 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 Trust test= 1.38D+00 RLast= 2.20D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00151 0.00315 0.00820 0.01398 Eigenvalues --- 0.01858 0.02132 0.02731 0.03174 0.03466 Eigenvalues --- 0.04353 0.05084 0.05296 0.05964 0.07408 Eigenvalues --- 0.09469 0.09908 0.11131 0.12245 0.12933 Eigenvalues --- 0.13293 0.14403 0.15992 0.16088 0.16467 Eigenvalues --- 0.20903 0.22844 0.27159 0.28359 0.28949 Eigenvalues --- 0.37071 0.37216 0.37230 0.37242 0.37263 Eigenvalues --- 0.37278 0.37335 0.37401 0.37806 0.49000 Eigenvalues --- 0.54444 0.626571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.65482476D-07. Quartic linear search produced a step of 0.63293. Iteration 1 RMS(Cart)= 0.00161376 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03141 0.00004 0.00003 0.00005 0.00008 2.03150 R2 2.02799 0.00003 0.00000 0.00005 0.00005 2.02804 R3 2.48762 0.00002 -0.00005 -0.00004 -0.00008 2.48753 R4 5.62145 -0.00007 -0.01152 0.00287 -0.00865 5.61280 R5 2.03479 0.00003 0.00002 0.00005 0.00007 2.03486 R6 2.85739 -0.00001 -0.00011 -0.00002 -0.00013 2.85725 R7 2.05544 0.00002 0.00001 0.00005 0.00006 2.05550 R8 2.04847 0.00002 0.00005 0.00003 0.00007 2.04855 R9 2.91644 -0.00006 -0.00017 -0.00016 -0.00033 2.91610 R10 2.05505 0.00002 0.00001 0.00002 0.00004 2.05509 R11 2.05605 -0.00001 0.00001 -0.00001 0.00000 2.05606 R12 2.85985 -0.00012 -0.00009 -0.00016 -0.00025 2.85960 R13 2.03565 -0.00003 -0.00003 -0.00005 -0.00008 2.03556 R14 2.48674 -0.00009 0.00003 -0.00008 -0.00005 2.48669 R15 2.02884 0.00000 0.00002 0.00003 0.00005 2.02888 R16 2.02366 -0.00011 0.00013 -0.00008 0.00006 2.02372 A1 2.03090 -0.00011 -0.00007 -0.00051 -0.00058 2.03032 A2 2.12680 0.00007 -0.00002 0.00038 0.00035 2.12715 A3 1.36163 0.00007 -0.00095 -0.00046 -0.00141 1.36022 A4 2.12548 0.00005 0.00009 0.00014 0.00023 2.12571 A5 2.18795 0.00011 -0.00065 0.00215 0.00150 2.18945 A6 1.20981 -0.00005 0.00141 -0.00008 0.00133 1.21114 A7 2.08777 -0.00002 0.00004 -0.00008 -0.00004 2.08772 A8 2.18193 0.00012 0.00002 0.00036 0.00039 2.18231 A9 2.01304 -0.00009 -0.00006 -0.00029 -0.00035 2.01269 A10 1.88800 -0.00003 0.00000 -0.00030 -0.00030 1.88770 A11 1.92661 -0.00001 -0.00006 0.00017 0.00011 1.92671 A12 1.97810 0.00005 0.00005 0.00009 0.00014 1.97824 A13 1.86975 0.00000 -0.00003 -0.00013 -0.00015 1.86959 A14 1.87384 -0.00001 0.00013 0.00001 0.00013 1.87397 A15 1.92327 0.00000 -0.00008 0.00013 0.00005 1.92332 A16 1.89402 0.00002 -0.00002 0.00011 0.00009 1.89411 A17 1.90025 0.00002 0.00009 -0.00008 0.00001 1.90026 A18 2.03138 -0.00006 -0.00027 -0.00019 -0.00046 2.03092 A19 1.85153 -0.00002 0.00004 -0.00005 -0.00002 1.85151 A20 1.88243 0.00003 0.00010 0.00013 0.00023 1.88266 A21 1.89609 0.00001 0.00009 0.00010 0.00018 1.89627 A22 1.98874 0.00005 0.00020 0.00027 0.00046 1.98921 A23 2.21979 -0.00005 -0.00025 -0.00023 -0.00048 2.21931 A24 2.07457 0.00000 0.00006 -0.00004 0.00002 2.07459 A25 2.11263 -0.00006 -0.00006 -0.00011 -0.00017 2.11246 A26 2.13958 0.00019 0.00020 0.00055 0.00074 2.14032 A27 2.03082 -0.00013 -0.00015 -0.00043 -0.00058 2.03024 A28 2.34257 -0.00009 0.00185 -0.00191 -0.00006 2.34251 D1 3.14012 -0.00003 0.00033 -0.00034 -0.00001 3.14011 D2 0.03224 -0.00003 0.00017 -0.00006 0.00011 0.03235 D3 -0.00391 0.00007 0.00024 0.00111 0.00135 -0.00256 D4 -3.11178 0.00007 0.00009 0.00139 0.00147 -3.11031 D5 -2.09114 -0.00003 0.00031 -0.00137 -0.00106 -2.09220 D6 1.08416 -0.00003 0.00016 -0.00109 -0.00094 1.08323 D7 2.70870 0.00006 -0.00069 0.00313 0.00244 2.71114 D8 -1.58563 -0.00002 -0.00147 0.00236 0.00089 -1.58474 D9 0.42126 0.00000 -0.00045 0.00230 0.00185 0.42310 D10 1.77690 -0.00001 0.00226 -0.00012 0.00214 1.77904 D11 -0.26368 0.00001 0.00233 0.00011 0.00244 -0.26124 D12 -2.43059 -0.00002 0.00245 -0.00026 0.00219 -2.42840 D13 -1.33226 -0.00002 0.00211 0.00014 0.00225 -1.33001 D14 2.91034 0.00001 0.00218 0.00038 0.00255 2.91289 D15 0.74343 -0.00002 0.00230 0.00000 0.00230 0.74573 D16 -2.93033 0.00001 -0.00144 0.00011 -0.00133 -2.93166 D17 -0.92241 0.00001 -0.00137 0.00006 -0.00130 -0.92371 D18 1.22679 -0.00001 -0.00137 -0.00001 -0.00138 1.22540 D19 -0.84650 -0.00001 -0.00133 -0.00021 -0.00154 -0.84804 D20 1.16141 -0.00001 -0.00125 -0.00025 -0.00150 1.15991 D21 -2.97257 -0.00002 -0.00125 -0.00033 -0.00159 -2.97416 D22 1.18413 -0.00001 -0.00133 -0.00028 -0.00162 1.18252 D23 -3.09114 -0.00001 -0.00126 -0.00033 -0.00158 -3.09272 D24 -0.94194 -0.00003 -0.00126 -0.00041 -0.00167 -0.94360 D25 -3.14145 -0.00001 -0.00073 0.00135 0.00061 -3.14084 D26 0.01462 0.00001 -0.00106 0.00167 0.00061 0.01523 D27 1.00956 -0.00002 -0.00060 0.00123 0.00064 1.01020 D28 -2.11755 0.00000 -0.00092 0.00155 0.00063 -2.11692 D29 -0.99010 -0.00002 -0.00073 0.00118 0.00044 -0.98966 D30 2.16598 -0.00001 -0.00106 0.00150 0.00044 2.16642 D31 3.12524 -0.00001 0.00030 -0.00035 -0.00005 3.12519 D32 -0.03627 0.00000 -0.00010 0.00011 0.00001 -0.03626 D33 -0.00124 0.00000 -0.00004 -0.00001 -0.00006 -0.00130 D34 3.12043 0.00002 -0.00044 0.00045 0.00001 3.12044 D35 -0.67978 0.00001 0.00030 -0.00197 -0.00167 -0.68145 D36 2.44277 0.00002 -0.00008 -0.00153 -0.00161 2.44115 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006273 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-7.997536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016234 0.718214 -0.540291 2 1 0 0.185906 1.277128 0.362205 3 1 0 0.798229 0.750950 -1.274559 4 6 0 -1.089098 0.030245 -0.734472 5 1 0 -1.221708 -0.515642 -1.653122 6 6 0 -2.251230 -0.035889 0.230515 7 1 0 -3.035672 0.621353 -0.138034 8 1 0 -1.954903 0.335951 1.204721 9 6 0 -2.857706 -1.448800 0.361415 10 1 0 -3.802603 -1.371216 0.894167 11 1 0 -3.101222 -1.820729 -0.631637 12 6 0 -2.008540 -2.481533 1.070118 13 1 0 -2.468092 -3.453307 1.139175 14 6 0 -0.817540 -2.302923 1.600411 15 1 0 -0.306238 -3.106322 2.096215 16 1 0 -0.297377 -1.368172 1.550293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075022 0.000000 3 H 1.073190 1.825048 0.000000 4 C 1.316346 2.093574 2.091199 0.000000 5 H 2.072027 3.042523 2.414065 1.076799 0.000000 6 C 2.510818 2.771459 3.490496 1.511994 2.199584 7 H 3.079826 3.325484 4.000910 2.119976 2.622731 8 H 2.660183 2.485701 3.728108 2.145587 3.070840 9 C 3.710601 4.085861 4.569592 2.552747 2.757832 10 H 4.583329 4.817148 5.511317 3.461166 3.725816 11 H 4.021581 4.624895 4.715146 2.735932 2.505845 12 C 4.114791 4.409564 4.881025 3.226599 3.449618 13 H 5.137516 5.479453 5.845575 4.188952 4.240315 14 C 3.795399 3.918778 4.494697 3.311963 3.734060 15 H 4.656417 4.739581 5.240278 4.296942 4.648358 16 H 2.970168 2.939851 3.697407 2.793303 3.441375 6 7 8 9 10 6 C 0.000000 7 H 1.087725 0.000000 8 H 1.084045 1.747143 0.000000 9 C 1.543135 2.136974 2.170613 0.000000 10 H 2.151811 2.371487 2.534731 1.087508 0.000000 11 H 2.156721 2.492330 3.055737 1.088018 1.738411 12 C 2.597114 3.484614 2.821207 1.513235 2.117174 13 H 3.542801 4.307699 3.824414 2.185122 2.485167 14 C 3.011898 4.061243 2.900659 2.535136 3.205849 15 H 4.085510 5.131982 3.919452 3.502413 4.084126 16 H 2.708198 3.782449 2.402259 2.824043 3.566108 11 12 13 14 15 11 H 0.000000 12 C 2.127577 0.000000 13 H 2.490370 1.077174 0.000000 14 C 3.229513 1.315900 2.064085 0.000000 15 H 4.111674 2.083523 2.389548 1.073639 0.000000 16 H 3.581505 2.097193 3.037896 1.070907 1.821888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287206 0.705291 -0.020718 2 1 0 -2.365608 1.014231 1.005966 3 1 0 -2.961369 1.174139 -0.711677 4 6 0 -1.411927 -0.197501 -0.410103 5 1 0 -1.365699 -0.481022 -1.447877 6 6 0 -0.456226 -0.930764 0.503728 7 1 0 -0.852259 -1.928734 0.677972 8 1 0 -0.400747 -0.436770 1.467079 9 6 0 0.957236 -1.093830 -0.093598 10 1 0 1.510442 -1.803884 0.516699 11 1 0 0.872671 -1.545652 -1.079747 12 6 0 1.787773 0.165919 -0.208141 13 1 0 2.766174 0.008222 -0.630237 14 6 0 1.443120 1.381349 0.160013 15 1 0 2.119899 2.207013 0.046213 16 1 0 0.479882 1.609676 0.568525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7017848 2.3974597 1.8678515 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 220.9097802085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689159803 A.U. after 8 cycles Convg = 0.6714D-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 -0.000015125 -0.000179188 0.000046702 2 1 0.000051080 0.000065263 -0.000030322 3 1 0.000009781 0.000077799 -0.000012512 4 6 -0.000015001 0.000068249 0.000016381 5 1 -0.000014934 -0.000013164 -0.000004747 6 6 0.000028040 -0.000055998 0.000011800 7 1 -0.000000627 0.000005812 -0.000014600 8 1 -0.000006890 0.000007085 0.000003333 9 6 -0.000000957 -0.000019571 0.000052413 10 1 -0.000012492 -0.000008316 -0.000014984 11 1 -0.000000705 -0.000001422 0.000003624 12 6 0.000057263 -0.000010969 -0.000057831 13 1 -0.000008477 0.000013939 0.000035627 14 6 -0.000037484 0.000144049 -0.000115954 15 1 0.000004133 0.000010765 0.000014343 16 1 -0.000037606 -0.000104334 0.000066727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179188 RMS 0.000050655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117944 RMS 0.000026880 Search for a local minimum. Step number 25 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 Trust test= 1.32D+00 RLast= 1.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00151 0.00334 0.00808 0.01394 Eigenvalues --- 0.01877 0.02150 0.02780 0.03120 0.03470 Eigenvalues --- 0.04357 0.04541 0.05298 0.05697 0.07424 Eigenvalues --- 0.09471 0.09885 0.10986 0.11205 0.12579 Eigenvalues --- 0.13185 0.14393 0.15867 0.16038 0.16412 Eigenvalues --- 0.19113 0.22296 0.27347 0.28076 0.28717 Eigenvalues --- 0.37026 0.37190 0.37232 0.37237 0.37244 Eigenvalues --- 0.37266 0.37312 0.37377 0.37810 0.48792 Eigenvalues --- 0.54077 0.620761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.27637757D-07. Quartic linear search produced a step of 0.48107. Iteration 1 RMS(Cart)= 0.00123386 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03150 0.00002 0.00004 0.00001 0.00005 2.03155 R2 2.02804 0.00002 0.00002 0.00002 0.00005 2.02808 R3 2.48753 0.00002 -0.00004 0.00000 -0.00004 2.48750 R4 5.61280 -0.00001 -0.00416 0.00463 0.00047 5.61328 R5 2.03486 0.00001 0.00003 0.00001 0.00005 2.03490 R6 2.85725 0.00000 -0.00006 0.00000 -0.00006 2.85719 R7 2.05550 0.00001 0.00003 0.00001 0.00004 2.05554 R8 2.04855 0.00000 0.00004 -0.00001 0.00002 2.04857 R9 2.91610 0.00000 -0.00016 0.00006 -0.00010 2.91600 R10 2.05509 0.00000 0.00002 0.00000 0.00002 2.05512 R11 2.05606 0.00000 0.00000 -0.00001 -0.00001 2.05605 R12 2.85960 -0.00006 -0.00012 -0.00007 -0.00019 2.85941 R13 2.03556 -0.00001 -0.00004 0.00000 -0.00004 2.03552 R14 2.48669 -0.00006 -0.00003 -0.00005 -0.00008 2.48661 R15 2.02888 0.00000 0.00002 0.00001 0.00003 2.02892 R16 2.02372 -0.00012 0.00003 -0.00016 -0.00013 2.02359 A1 2.03032 -0.00006 -0.00028 -0.00022 -0.00050 2.02983 A2 2.12715 0.00004 0.00017 0.00020 0.00037 2.12752 A3 1.36022 0.00005 -0.00068 -0.00101 -0.00169 1.35853 A4 2.12571 0.00002 0.00011 0.00002 0.00013 2.12584 A5 2.18945 0.00005 0.00072 0.00173 0.00245 2.19190 A6 1.21114 -0.00002 0.00064 0.00017 0.00080 1.21194 A7 2.08772 -0.00001 -0.00002 -0.00006 -0.00008 2.08764 A8 2.18231 0.00004 0.00019 0.00021 0.00040 2.18271 A9 2.01269 -0.00004 -0.00017 -0.00015 -0.00032 2.01238 A10 1.88770 -0.00001 -0.00014 -0.00011 -0.00025 1.88745 A11 1.92671 0.00000 0.00005 0.00011 0.00016 1.92688 A12 1.97824 0.00001 0.00007 -0.00010 -0.00004 1.97820 A13 1.86959 0.00000 -0.00007 -0.00002 -0.00010 1.86950 A14 1.87397 0.00000 0.00006 -0.00002 0.00005 1.87402 A15 1.92332 0.00000 0.00002 0.00013 0.00015 1.92347 A16 1.89411 0.00001 0.00004 0.00012 0.00016 1.89427 A17 1.90026 0.00002 0.00001 -0.00004 -0.00003 1.90023 A18 2.03092 -0.00004 -0.00022 -0.00005 -0.00028 2.03064 A19 1.85151 -0.00001 -0.00001 -0.00004 -0.00005 1.85146 A20 1.88266 0.00002 0.00011 0.00004 0.00015 1.88281 A21 1.89627 0.00001 0.00009 -0.00002 0.00007 1.89634 A22 1.98921 0.00001 0.00022 0.00003 0.00026 1.98946 A23 2.21931 -0.00001 -0.00023 -0.00001 -0.00025 2.21906 A24 2.07459 0.00000 0.00001 -0.00002 -0.00002 2.07457 A25 2.11246 -0.00003 -0.00008 0.00000 -0.00008 2.11238 A26 2.14032 0.00008 0.00036 0.00012 0.00048 2.14080 A27 2.03024 -0.00005 -0.00028 -0.00011 -0.00039 2.02985 A28 2.34251 -0.00003 -0.00003 -0.00204 -0.00207 2.34044 D1 3.14011 -0.00003 -0.00001 -0.00031 -0.00031 3.13979 D2 0.03235 -0.00003 0.00005 -0.00033 -0.00027 0.03208 D3 -0.00256 0.00004 0.00065 0.00038 0.00103 -0.00153 D4 -3.11031 0.00003 0.00071 0.00036 0.00107 -3.10925 D5 -2.09220 -0.00001 -0.00051 -0.00174 -0.00225 -2.09446 D6 1.08323 -0.00001 -0.00045 -0.00176 -0.00221 1.08101 D7 2.71114 0.00004 0.00118 0.00370 0.00488 2.71602 D8 -1.58474 0.00000 0.00043 0.00288 0.00331 -1.58144 D9 0.42310 0.00001 0.00089 0.00286 0.00375 0.42686 D10 1.77904 0.00000 0.00103 0.00026 0.00129 1.78033 D11 -0.26124 0.00001 0.00117 0.00029 0.00146 -0.25978 D12 -2.42840 0.00000 0.00105 0.00011 0.00116 -2.42724 D13 -1.33001 0.00000 0.00108 0.00024 0.00133 -1.32868 D14 2.91289 0.00000 0.00123 0.00027 0.00149 2.91439 D15 0.74573 -0.00001 0.00111 0.00009 0.00119 0.74693 D16 -2.93166 0.00001 -0.00064 0.00079 0.00015 -2.93151 D17 -0.92371 0.00001 -0.00063 0.00078 0.00016 -0.92356 D18 1.22540 0.00000 -0.00067 0.00069 0.00002 1.22542 D19 -0.84804 0.00000 -0.00074 0.00059 -0.00015 -0.84819 D20 1.15991 0.00000 -0.00072 0.00058 -0.00014 1.15977 D21 -2.97416 -0.00001 -0.00076 0.00048 -0.00028 -2.97444 D22 1.18252 0.00000 -0.00078 0.00062 -0.00016 1.18236 D23 -3.09272 0.00000 -0.00076 0.00061 -0.00015 -3.09287 D24 -0.94360 -0.00001 -0.00080 0.00051 -0.00029 -0.94389 D25 -3.14084 -0.00001 0.00030 0.00107 0.00137 -3.13947 D26 0.01523 0.00001 0.00029 0.00172 0.00202 0.01725 D27 1.01020 -0.00002 0.00031 0.00092 0.00123 1.01143 D28 -2.11692 0.00000 0.00030 0.00157 0.00188 -2.11504 D29 -0.98966 -0.00002 0.00021 0.00096 0.00118 -0.98848 D30 2.16642 0.00000 0.00021 0.00162 0.00183 2.16824 D31 3.12519 -0.00002 -0.00002 -0.00039 -0.00041 3.12478 D32 -0.03626 0.00000 0.00001 -0.00002 -0.00001 -0.03628 D33 -0.00130 0.00000 -0.00003 0.00029 0.00026 -0.00103 D34 3.12044 0.00002 0.00000 0.00066 0.00066 3.12110 D35 -0.68145 0.00000 -0.00081 -0.00203 -0.00283 -0.68428 D36 2.44115 0.00001 -0.00077 -0.00167 -0.00245 2.43871 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004858 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-2.884452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016645 0.717051 -0.540408 2 1 0 0.187722 1.275170 0.362346 3 1 0 0.797850 0.750674 -1.275511 4 6 0 -1.089467 0.030370 -0.734570 5 1 0 -1.223166 -0.514364 -1.653776 6 6 0 -2.251278 -0.036032 0.230734 7 1 0 -3.035715 0.621352 -0.137639 8 1 0 -1.954875 0.335716 1.204966 9 6 0 -2.857726 -1.448929 0.361299 10 1 0 -3.802566 -1.371667 0.894225 11 1 0 -3.101391 -1.820524 -0.631836 12 6 0 -2.008136 -2.481577 1.069401 13 1 0 -2.466663 -3.453891 1.137345 14 6 0 -0.817930 -2.302006 1.601044 15 1 0 -0.306216 -3.105294 2.096638 16 1 0 -0.298646 -1.366742 1.552864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075049 0.000000 3 H 1.073215 1.824810 0.000000 4 C 1.316326 2.093792 2.091273 0.000000 5 H 2.071981 3.042662 2.414107 1.076824 0.000000 6 C 2.511030 2.772237 3.490683 1.511961 2.199362 7 H 3.080306 3.326862 4.000963 2.119780 2.621805 8 H 2.660571 2.486625 3.728599 2.145685 3.070902 9 C 3.710330 4.086009 4.569534 2.552644 2.757848 10 H 4.583370 4.817784 5.511435 3.461153 3.725665 11 H 4.021168 4.624931 4.714813 2.735726 2.505622 12 C 4.113690 4.408500 4.880535 3.226165 3.449899 13 H 5.135993 5.478175 5.844424 4.188174 4.239983 14 C 3.794342 3.916873 4.494905 3.311918 3.735469 15 H 4.654951 4.737110 5.240119 4.296697 4.649658 16 H 2.970419 2.938297 3.699387 2.794579 3.444391 6 7 8 9 10 6 C 0.000000 7 H 1.087747 0.000000 8 H 1.084057 1.747109 0.000000 9 C 1.543082 2.136980 2.170684 0.000000 10 H 2.151891 2.371693 2.534892 1.087521 0.000000 11 H 2.156648 2.492249 3.055767 1.088014 1.738385 12 C 2.596762 3.484399 2.821056 1.513134 2.117207 13 H 3.542611 4.307785 3.824607 2.185189 2.485839 14 C 3.011125 4.060494 2.899500 2.534852 3.205179 15 H 4.084756 5.131281 3.918381 3.502163 4.083592 16 H 2.707691 3.781781 2.400520 2.824088 3.565289 11 12 13 14 15 11 H 0.000000 12 C 2.127535 0.000000 13 H 2.490134 1.077152 0.000000 14 C 3.229825 1.315858 2.064019 0.000000 15 H 4.111959 2.083451 2.389413 1.073656 0.000000 16 H 3.582487 2.097368 3.037950 1.070838 1.821623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286613 0.705634 -0.021363 2 1 0 -2.364649 1.016568 1.004775 3 1 0 -2.961754 1.172896 -0.712478 4 6 0 -1.412011 -0.198246 -0.409676 5 1 0 -1.366700 -0.483666 -1.446996 6 6 0 -0.455818 -0.930543 0.504359 7 1 0 -0.851732 -1.928457 0.679326 8 1 0 -0.400165 -0.436030 1.467447 9 6 0 0.957374 -1.093785 -0.093423 10 1 0 1.511091 -1.803323 0.517031 11 1 0 0.872435 -1.546285 -1.079224 12 6 0 1.787228 0.166184 -0.209161 13 1 0 2.765075 0.009130 -0.632722 14 6 0 1.442682 1.381206 0.160286 15 1 0 2.118998 2.207182 0.045841 16 1 0 0.480345 1.609293 0.570868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7007941 2.3981988 1.8683813 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 220.9198205621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689160151 A.U. after 8 cycles Convg = 0.8573D-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 0.000001337 -0.000038870 0.000023833 2 1 0.000008864 0.000022464 -0.000014987 3 1 0.000003502 0.000007694 -0.000003457 4 6 -0.000009110 0.000008797 -0.000010436 5 1 -0.000003409 0.000002847 -0.000002453 6 6 0.000014320 0.000023481 0.000016774 7 1 -0.000001960 -0.000003349 -0.000001220 8 1 -0.000001815 -0.000004787 -0.000005093 9 6 -0.000021413 -0.000019733 0.000011505 10 1 -0.000001599 -0.000003310 -0.000009593 11 1 0.000001642 -0.000001717 0.000000773 12 6 0.000036463 0.000015217 -0.000013259 13 1 -0.000009414 0.000000740 0.000010269 14 6 0.000029998 0.000039540 -0.000027278 15 1 -0.000003143 0.000002871 0.000005620 16 1 -0.000044263 -0.000051886 0.000019003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051886 RMS 0.000018066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061720 RMS 0.000009335 Search for a local minimum. Step number 26 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 Trust test= 1.21D+00 RLast= 1.09D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00150 0.00317 0.00817 0.01384 Eigenvalues --- 0.01865 0.02131 0.02707 0.03335 0.03460 Eigenvalues --- 0.04107 0.04515 0.05291 0.05706 0.07410 Eigenvalues --- 0.09483 0.09889 0.10647 0.11159 0.12553 Eigenvalues --- 0.13146 0.14437 0.15934 0.16032 0.16436 Eigenvalues --- 0.19701 0.22209 0.27585 0.28037 0.28644 Eigenvalues --- 0.37040 0.37180 0.37227 0.37240 0.37252 Eigenvalues --- 0.37268 0.37311 0.37400 0.37815 0.47687 Eigenvalues --- 0.54104 0.616791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.67189012D-08. Quartic linear search produced a step of 0.26453. Iteration 1 RMS(Cart)= 0.00066605 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 0.00000 0.00001 -0.00001 0.00000 2.03155 R2 2.02808 0.00001 0.00001 0.00000 0.00002 2.02810 R3 2.48750 0.00000 -0.00001 0.00001 0.00000 2.48749 R4 5.61328 0.00001 0.00013 0.00126 0.00139 5.61467 R5 2.03490 0.00000 0.00001 0.00000 0.00001 2.03491 R6 2.85719 0.00000 -0.00002 0.00002 0.00000 2.85719 R7 2.05554 0.00000 0.00001 -0.00001 0.00000 2.05555 R8 2.04857 -0.00001 0.00001 -0.00002 -0.00002 2.04855 R9 2.91600 0.00002 -0.00003 0.00008 0.00005 2.91605 R10 2.05512 0.00000 0.00001 -0.00001 0.00000 2.05511 R11 2.05605 0.00000 0.00000 0.00000 -0.00001 2.05604 R12 2.85941 0.00000 -0.00005 0.00003 -0.00002 2.85939 R13 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03553 R14 2.48661 -0.00001 -0.00002 -0.00001 -0.00003 2.48658 R15 2.02892 0.00000 0.00001 -0.00001 0.00000 2.02892 R16 2.02359 -0.00006 -0.00003 -0.00008 -0.00012 2.02347 A1 2.02983 -0.00001 -0.00013 0.00001 -0.00012 2.02970 A2 2.12752 0.00001 0.00010 0.00003 0.00013 2.12766 A3 1.35853 0.00002 -0.00045 -0.00037 -0.00082 1.35771 A4 2.12584 0.00000 0.00003 -0.00004 -0.00001 2.12583 A5 2.19190 0.00000 0.00065 0.00029 0.00094 2.19284 A6 1.21194 0.00000 0.00021 0.00018 0.00039 1.21233 A7 2.08764 0.00000 -0.00002 -0.00003 -0.00005 2.08759 A8 2.18271 0.00000 0.00011 0.00004 0.00015 2.18286 A9 2.01238 0.00000 -0.00008 -0.00001 -0.00010 2.01228 A10 1.88745 0.00000 -0.00007 0.00007 0.00000 1.88745 A11 1.92688 0.00001 0.00004 0.00004 0.00008 1.92696 A12 1.97820 -0.00001 -0.00001 -0.00012 -0.00013 1.97807 A13 1.86950 0.00000 -0.00003 0.00003 0.00001 1.86950 A14 1.87402 0.00000 0.00001 -0.00001 0.00000 1.87402 A15 1.92347 0.00000 0.00004 0.00001 0.00005 1.92352 A16 1.89427 0.00001 0.00004 0.00005 0.00009 1.89436 A17 1.90023 0.00001 -0.00001 -0.00004 -0.00005 1.90018 A18 2.03064 -0.00002 -0.00007 0.00002 -0.00005 2.03059 A19 1.85146 0.00000 -0.00001 -0.00001 -0.00002 1.85144 A20 1.88281 0.00001 0.00004 0.00002 0.00006 1.88286 A21 1.89634 0.00000 0.00002 -0.00004 -0.00002 1.89632 A22 1.98946 -0.00001 0.00007 -0.00006 0.00001 1.98947 A23 2.21906 0.00001 -0.00007 0.00007 0.00000 2.21906 A24 2.07457 0.00000 0.00000 -0.00001 -0.00001 2.07456 A25 2.11238 0.00000 -0.00002 0.00003 0.00001 2.11239 A26 2.14080 0.00001 0.00013 -0.00009 0.00004 2.14084 A27 2.02985 0.00000 -0.00010 0.00006 -0.00004 2.02981 A28 2.34044 0.00000 -0.00055 -0.00058 -0.00113 2.33931 D1 3.13979 -0.00001 -0.00008 -0.00015 -0.00023 3.13956 D2 0.03208 -0.00001 -0.00007 -0.00024 -0.00031 0.03177 D3 -0.00153 0.00001 0.00027 -0.00011 0.00017 -0.00137 D4 -3.10925 0.00000 0.00028 -0.00019 0.00009 -3.10916 D5 -2.09446 0.00000 -0.00060 -0.00054 -0.00113 -2.09559 D6 1.08101 0.00000 -0.00059 -0.00063 -0.00121 1.07980 D7 2.71602 0.00001 0.00129 0.00124 0.00254 2.71856 D8 -1.58144 0.00001 0.00087 0.00102 0.00190 -1.57954 D9 0.42686 0.00001 0.00099 0.00106 0.00205 0.42891 D10 1.78033 0.00001 0.00034 0.00030 0.00064 1.78097 D11 -0.25978 0.00000 0.00039 0.00020 0.00059 -0.25919 D12 -2.42724 0.00000 0.00031 0.00025 0.00056 -2.42669 D13 -1.32868 0.00000 0.00035 0.00021 0.00056 -1.32812 D14 2.91439 0.00000 0.00040 0.00012 0.00051 2.91490 D15 0.74693 0.00000 0.00032 0.00017 0.00048 0.74741 D16 -2.93151 0.00000 0.00004 0.00035 0.00039 -2.93112 D17 -0.92356 0.00000 0.00004 0.00034 0.00039 -0.92317 D18 1.22542 0.00000 0.00000 0.00028 0.00028 1.22570 D19 -0.84819 0.00000 -0.00004 0.00035 0.00031 -0.84788 D20 1.15977 0.00000 -0.00004 0.00034 0.00031 1.16007 D21 -2.97444 0.00000 -0.00007 0.00028 0.00020 -2.97424 D22 1.18236 0.00000 -0.00004 0.00039 0.00035 1.18270 D23 -3.09287 0.00000 -0.00004 0.00038 0.00034 -3.09253 D24 -0.94389 0.00000 -0.00008 0.00032 0.00024 -0.94365 D25 -3.13947 -0.00001 0.00036 0.00028 0.00064 -3.13884 D26 0.01725 0.00000 0.00053 0.00038 0.00091 0.01816 D27 1.01143 -0.00001 0.00033 0.00019 0.00052 1.01194 D28 -2.11504 0.00000 0.00050 0.00029 0.00079 -2.11425 D29 -0.98848 -0.00001 0.00031 0.00021 0.00052 -0.98795 D30 2.16824 0.00000 0.00048 0.00031 0.00079 2.16904 D31 3.12478 -0.00001 -0.00011 -0.00016 -0.00027 3.12451 D32 -0.03628 0.00000 0.00000 0.00012 0.00012 -0.03616 D33 -0.00103 0.00000 0.00007 -0.00006 0.00001 -0.00102 D34 3.12110 0.00001 0.00018 0.00022 0.00040 3.12150 D35 -0.68428 0.00000 -0.00075 -0.00076 -0.00151 -0.68579 D36 2.43871 0.00000 -0.00065 -0.00049 -0.00113 2.43757 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003001 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-3.915014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016773 0.716639 -0.540663 2 1 0 0.188510 1.274422 0.362177 3 1 0 0.797639 0.750389 -1.276133 4 6 0 -1.089742 0.030584 -0.734743 5 1 0 -1.224016 -0.513595 -1.654199 6 6 0 -2.251270 -0.035979 0.230890 7 1 0 -3.035823 0.621454 -0.137153 8 1 0 -1.954654 0.335557 1.205128 9 6 0 -2.857611 -1.448975 0.361195 10 1 0 -3.802517 -1.371972 0.894040 11 1 0 -3.101140 -1.820401 -0.632033 12 6 0 -2.007881 -2.481626 1.069101 13 1 0 -2.466017 -3.454174 1.136345 14 6 0 -0.818107 -2.301762 1.601573 15 1 0 -0.306346 -3.105034 2.097146 16 1 0 -0.299357 -1.366220 1.554452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075051 0.000000 3 H 1.073223 1.824749 0.000000 4 C 1.316326 2.093870 2.091275 0.000000 5 H 2.071954 3.042696 2.414059 1.076829 0.000000 6 C 2.511125 2.772528 3.490751 1.511961 2.199302 7 H 3.080621 3.327465 4.001167 2.119782 2.621529 8 H 2.660739 2.487003 3.728788 2.145735 3.070935 9 C 3.710164 4.086043 4.569344 2.552555 2.757786 10 H 4.583410 4.818151 5.511398 3.461105 3.725453 11 H 4.020734 4.624735 4.714267 2.735401 2.505227 12 C 4.113328 4.408148 4.880266 3.226148 3.450211 13 H 5.135396 5.477725 5.843788 4.187917 4.239895 14 C 3.794331 3.916436 4.495271 3.312400 3.736623 15 H 4.654850 4.736521 5.240428 4.297139 4.650834 16 H 2.971153 2.938116 3.700764 2.795744 3.446361 6 7 8 9 10 6 C 0.000000 7 H 1.087749 0.000000 8 H 1.084048 1.747107 0.000000 9 C 1.543109 2.137004 2.170739 0.000000 10 H 2.151979 2.371693 2.535159 1.087520 0.000000 11 H 2.156636 2.492354 3.055773 1.088010 1.738366 12 C 2.596734 3.484368 2.820968 1.513123 2.117238 13 H 3.542601 4.307810 3.824694 2.185184 2.486063 14 C 3.011063 4.060372 2.899027 2.534829 3.204967 15 H 4.084696 5.131164 3.917943 3.502143 4.083403 16 H 2.707642 3.781617 2.399601 2.824071 3.564872 11 12 13 14 15 11 H 0.000000 12 C 2.127508 0.000000 13 H 2.489932 1.077154 0.000000 14 C 3.230007 1.315842 2.064000 0.000000 15 H 4.112125 2.083443 2.389396 1.073656 0.000000 16 H 3.582875 2.097320 3.037891 1.070776 1.821548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286373 0.706011 -0.021723 2 1 0 -2.364209 1.017908 1.004140 3 1 0 -2.961685 1.172724 -0.713056 4 6 0 -1.412214 -0.198549 -0.409446 5 1 0 -1.367385 -0.484961 -1.446518 6 6 0 -0.455824 -0.930331 0.504797 7 1 0 -0.851664 -1.928172 0.680354 8 1 0 -0.399924 -0.435348 1.467619 9 6 0 0.957199 -1.093828 -0.093384 10 1 0 1.511097 -1.803305 0.516976 11 1 0 0.871874 -1.546498 -1.079069 12 6 0 1.787031 0.166090 -0.209689 13 1 0 2.764520 0.009019 -0.634076 14 6 0 1.442985 1.381037 0.160412 15 1 0 2.119337 2.206945 0.045686 16 1 0 0.481205 1.609112 0.572141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7002622 2.3982197 1.8684623 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 220.9193800301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689160197 A.U. after 8 cycles Convg = 0.4739D-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 -0.000002681 -0.000004911 0.000009720 2 1 -0.000000130 0.000005567 -0.000004945 3 1 0.000000523 -0.000004904 -0.000000557 4 6 -0.000001070 -0.000000285 -0.000005020 5 1 -0.000000457 0.000002267 -0.000000717 6 6 0.000005892 0.000018726 0.000007138 7 1 -0.000000255 -0.000002891 0.000000291 8 1 0.000000670 -0.000002779 -0.000002824 9 6 -0.000011796 -0.000010332 -0.000002608 10 1 0.000002311 -0.000000939 -0.000002846 11 1 0.000000172 -0.000001013 -0.000000742 12 6 0.000010171 0.000008406 -0.000000214 13 1 -0.000004432 -0.000001021 0.000000515 14 6 0.000016226 0.000006864 0.000004971 15 1 -0.000000770 -0.000000525 -0.000002767 16 1 -0.000014376 -0.000012229 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018726 RMS 0.000006230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016360 RMS 0.000003278 Search for a local minimum. Step number 27 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Trust test= 1.18D+00 RLast= 5.64D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00151 0.00322 0.00834 0.01386 Eigenvalues --- 0.01842 0.02127 0.02758 0.03203 0.03430 Eigenvalues --- 0.04069 0.04469 0.05270 0.05726 0.07344 Eigenvalues --- 0.09472 0.09888 0.10558 0.11164 0.12527 Eigenvalues --- 0.13186 0.14437 0.15956 0.16021 0.16444 Eigenvalues --- 0.19700 0.22102 0.27149 0.28144 0.28534 Eigenvalues --- 0.37051 0.37173 0.37219 0.37239 0.37247 Eigenvalues --- 0.37268 0.37303 0.37398 0.37813 0.45959 Eigenvalues --- 0.54296 0.616461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.21849. Iteration 1 RMS(Cart)= 0.00017822 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R2 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R3 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R4 5.61467 0.00000 0.00030 -0.00007 0.00023 5.61489 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.85719 0.00000 0.00000 -0.00001 -0.00001 2.85719 R7 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 R8 2.04855 0.00000 0.00000 -0.00001 -0.00001 2.04854 R9 2.91605 0.00001 0.00001 0.00003 0.00004 2.91610 R10 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05511 R11 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R12 2.85939 0.00000 0.00000 0.00001 0.00001 2.85939 R13 2.03553 0.00000 0.00000 0.00001 0.00001 2.03553 R14 2.48658 0.00000 -0.00001 0.00000 0.00000 2.48658 R15 2.02892 0.00000 0.00000 0.00000 0.00000 2.02891 R16 2.02347 -0.00002 -0.00003 -0.00001 -0.00004 2.02344 A1 2.02970 0.00000 -0.00003 0.00002 -0.00001 2.02970 A2 2.12766 0.00000 0.00003 0.00001 0.00004 2.12769 A3 1.35771 0.00000 -0.00018 0.00002 -0.00016 1.35755 A4 2.12583 0.00000 0.00000 -0.00003 -0.00003 2.12580 A5 2.19284 -0.00001 0.00020 -0.00009 0.00011 2.19295 A6 1.21233 0.00000 0.00008 0.00004 0.00012 1.21245 A7 2.08759 0.00000 -0.00001 0.00000 -0.00001 2.08758 A8 2.18286 0.00000 0.00003 0.00000 0.00003 2.18289 A9 2.01228 0.00000 -0.00002 0.00001 -0.00001 2.01227 A10 1.88745 0.00000 0.00000 0.00003 0.00003 1.88749 A11 1.92696 0.00000 0.00002 0.00000 0.00001 1.92697 A12 1.97807 -0.00001 -0.00003 -0.00005 -0.00008 1.97799 A13 1.86950 0.00000 0.00000 0.00002 0.00002 1.86953 A14 1.87402 0.00000 0.00000 0.00000 0.00000 1.87402 A15 1.92352 0.00000 0.00001 0.00000 0.00002 1.92354 A16 1.89436 0.00000 0.00002 0.00001 0.00002 1.89438 A17 1.90018 0.00000 -0.00001 0.00000 -0.00001 1.90017 A18 2.03059 0.00000 -0.00001 0.00000 -0.00002 2.03058 A19 1.85144 0.00000 -0.00001 0.00001 0.00000 1.85144 A20 1.88286 0.00000 0.00001 0.00000 0.00001 1.88287 A21 1.89632 0.00000 0.00000 -0.00001 -0.00001 1.89631 A22 1.98947 -0.00001 0.00000 -0.00003 -0.00003 1.98944 A23 2.21906 0.00001 0.00000 0.00002 0.00002 2.21908 A24 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 A25 2.11239 0.00000 0.00000 0.00001 0.00001 2.11240 A26 2.14084 0.00000 0.00001 -0.00004 -0.00004 2.14080 A27 2.02981 0.00000 -0.00001 0.00004 0.00003 2.02984 A28 2.33931 0.00000 -0.00025 -0.00002 -0.00027 2.33904 D1 3.13956 0.00000 -0.00005 -0.00003 -0.00008 3.13948 D2 0.03177 0.00000 -0.00007 -0.00010 -0.00017 0.03160 D3 -0.00137 0.00000 0.00004 -0.00007 -0.00003 -0.00140 D4 -3.10916 0.00000 0.00002 -0.00013 -0.00012 -3.10927 D5 -2.09559 0.00000 -0.00025 0.00002 -0.00023 -2.09582 D6 1.07980 0.00000 -0.00026 -0.00005 -0.00031 1.07949 D7 2.71856 0.00000 0.00055 0.00012 0.00067 2.71923 D8 -1.57954 0.00000 0.00041 0.00015 0.00056 -1.57898 D9 0.42891 0.00000 0.00045 0.00015 0.00059 0.42950 D10 1.78097 0.00000 0.00014 0.00007 0.00021 1.78118 D11 -0.25919 0.00000 0.00013 0.00002 0.00015 -0.25905 D12 -2.42669 0.00000 0.00012 0.00005 0.00018 -2.42651 D13 -1.32812 0.00000 0.00012 0.00000 0.00012 -1.32799 D14 2.91490 0.00000 0.00011 -0.00004 0.00007 2.91497 D15 0.74741 0.00000 0.00011 -0.00001 0.00010 0.74750 D16 -2.93112 0.00000 0.00009 0.00000 0.00008 -2.93104 D17 -0.92317 0.00000 0.00008 0.00001 0.00009 -0.92308 D18 1.22570 0.00000 0.00006 0.00000 0.00006 1.22576 D19 -0.84788 0.00000 0.00007 0.00000 0.00007 -0.84780 D20 1.16007 0.00000 0.00007 0.00002 0.00008 1.16016 D21 -2.97424 0.00000 0.00004 0.00001 0.00005 -2.97419 D22 1.18270 0.00000 0.00008 0.00003 0.00011 1.18281 D23 -3.09253 0.00000 0.00007 0.00005 0.00012 -3.09241 D24 -0.94365 0.00000 0.00005 0.00003 0.00009 -0.94357 D25 -3.13884 0.00000 0.00014 0.00003 0.00017 -3.13867 D26 0.01816 0.00000 0.00020 0.00005 0.00024 0.01840 D27 1.01194 0.00000 0.00011 0.00003 0.00014 1.01208 D28 -2.11425 0.00000 0.00017 0.00004 0.00022 -2.11404 D29 -0.98795 0.00000 0.00011 0.00003 0.00014 -0.98781 D30 2.16904 0.00000 0.00017 0.00004 0.00022 2.16925 D31 3.12451 0.00000 -0.00006 0.00008 0.00002 3.12453 D32 -0.03616 0.00000 0.00003 -0.00002 0.00001 -0.03615 D33 -0.00102 0.00000 0.00000 0.00010 0.00010 -0.00092 D34 3.12150 0.00000 0.00009 0.00000 0.00009 3.12159 D35 -0.68579 0.00000 -0.00033 -0.00009 -0.00042 -0.68621 D36 2.43757 0.00000 -0.00025 -0.00019 -0.00043 2.43714 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.146630D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(1,16) 2.9712 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.512 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,8) 1.084 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5431 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R11 R(9,11) 1.088 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0737 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2934 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9057 -DE/DX = 0.0 ! ! A3 A(2,1,16) 77.7912 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.8009 -DE/DX = 0.0 ! ! A5 A(3,1,16) 125.6403 -DE/DX = 0.0 ! ! A6 A(4,1,16) 69.4613 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.6102 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.0687 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.2953 -DE/DX = 0.0 ! ! A10 A(4,6,7) 108.1431 -DE/DX = 0.0 ! ! A11 A(4,6,8) 110.4065 -DE/DX = 0.0 ! ! A12 A(4,6,9) 113.3349 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.1147 -DE/DX = 0.0 ! ! A14 A(7,6,9) 107.3734 -DE/DX = 0.0 ! ! A15 A(8,6,9) 110.2097 -DE/DX = 0.0 ! ! A16 A(6,9,10) 108.5387 -DE/DX = 0.0 ! ! A17 A(6,9,11) 108.8723 -DE/DX = 0.0 ! ! A18 A(6,9,12) 116.3443 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.0797 -DE/DX = 0.0 ! ! A20 A(10,9,12) 107.8802 -DE/DX = 0.0 ! ! A21 A(11,9,12) 108.6511 -DE/DX = 0.0 ! ! A22 A(9,12,13) 113.988 -DE/DX = 0.0 ! ! A23 A(9,12,14) 127.1427 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.8636 -DE/DX = 0.0 ! ! A25 A(12,14,15) 121.0309 -DE/DX = 0.0 ! ! A26 A(12,14,16) 122.661 -DE/DX = 0.0 ! ! A27 A(15,14,16) 116.2997 -DE/DX = 0.0 ! ! A28 A(1,16,14) 134.0327 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8836 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.8202 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0782 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.1416 -DE/DX = 0.0 ! ! D5 D(16,1,4,5) -120.0684 -DE/DX = 0.0 ! ! D6 D(16,1,4,6) 61.8682 -DE/DX = 0.0 ! ! D7 D(2,1,16,14) 155.7618 -DE/DX = 0.0 ! ! D8 D(3,1,16,14) -90.5011 -DE/DX = 0.0 ! ! D9 D(4,1,16,14) 24.5745 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) 102.0422 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -14.8507 -DE/DX = 0.0 ! ! D12 D(1,4,6,9) -139.0388 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) -76.0956 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) 167.0115 -DE/DX = 0.0 ! ! D15 D(5,4,6,9) 42.8234 -DE/DX = 0.0 ! ! D16 D(4,6,9,10) -167.9409 -DE/DX = 0.0 ! ! D17 D(4,6,9,11) -52.8938 -DE/DX = 0.0 ! ! D18 D(4,6,9,12) 70.2277 -DE/DX = 0.0 ! ! D19 D(7,6,9,10) -48.5798 -DE/DX = 0.0 ! ! D20 D(7,6,9,11) 66.4673 -DE/DX = 0.0 ! ! D21 D(7,6,9,12) -170.4112 -DE/DX = 0.0 ! ! D22 D(8,6,9,10) 67.764 -DE/DX = 0.0 ! ! D23 D(8,6,9,11) -177.1889 -DE/DX = 0.0 ! ! D24 D(8,6,9,12) -54.0674 -DE/DX = 0.0 ! ! D25 D(6,9,12,13) -179.842 -DE/DX = 0.0 ! ! D26 D(6,9,12,14) 1.0403 -DE/DX = 0.0 ! ! D27 D(10,9,12,13) 57.98 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) -121.1378 -DE/DX = 0.0 ! ! D29 D(11,9,12,13) -56.6056 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) 124.2767 -DE/DX = 0.0 ! ! D31 D(9,12,14,15) 179.021 -DE/DX = 0.0 ! ! D32 D(9,12,14,16) -2.0717 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) -0.0586 -DE/DX = 0.0 ! ! D34 D(13,12,14,16) 178.8487 -DE/DX = 0.0 ! ! D35 D(12,14,16,1) -39.2929 -DE/DX = 0.0 ! ! D36 D(15,14,16,1) 139.6627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016773 0.716639 -0.540663 2 1 0 0.188510 1.274422 0.362177 3 1 0 0.797639 0.750389 -1.276133 4 6 0 -1.089742 0.030584 -0.734743 5 1 0 -1.224016 -0.513595 -1.654199 6 6 0 -2.251270 -0.035979 0.230890 7 1 0 -3.035823 0.621454 -0.137153 8 1 0 -1.954654 0.335557 1.205128 9 6 0 -2.857611 -1.448975 0.361195 10 1 0 -3.802517 -1.371972 0.894040 11 1 0 -3.101140 -1.820401 -0.632033 12 6 0 -2.007881 -2.481626 1.069101 13 1 0 -2.466017 -3.454174 1.136345 14 6 0 -0.818107 -2.301762 1.601573 15 1 0 -0.306346 -3.105034 2.097146 16 1 0 -0.299357 -1.366220 1.554452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075051 0.000000 3 H 1.073223 1.824749 0.000000 4 C 1.316326 2.093870 2.091275 0.000000 5 H 2.071954 3.042696 2.414059 1.076829 0.000000 6 C 2.511125 2.772528 3.490751 1.511961 2.199302 7 H 3.080621 3.327465 4.001167 2.119782 2.621529 8 H 2.660739 2.487003 3.728788 2.145735 3.070935 9 C 3.710164 4.086043 4.569344 2.552555 2.757786 10 H 4.583410 4.818151 5.511398 3.461105 3.725453 11 H 4.020734 4.624735 4.714267 2.735401 2.505227 12 C 4.113328 4.408148 4.880266 3.226148 3.450211 13 H 5.135396 5.477725 5.843788 4.187917 4.239895 14 C 3.794331 3.916436 4.495271 3.312400 3.736623 15 H 4.654850 4.736521 5.240428 4.297139 4.650834 16 H 2.971153 2.938116 3.700764 2.795744 3.446361 6 7 8 9 10 6 C 0.000000 7 H 1.087749 0.000000 8 H 1.084048 1.747107 0.000000 9 C 1.543109 2.137004 2.170739 0.000000 10 H 2.151979 2.371693 2.535159 1.087520 0.000000 11 H 2.156636 2.492354 3.055773 1.088010 1.738366 12 C 2.596734 3.484368 2.820968 1.513123 2.117238 13 H 3.542601 4.307810 3.824694 2.185184 2.486063 14 C 3.011063 4.060372 2.899027 2.534829 3.204967 15 H 4.084696 5.131164 3.917943 3.502143 4.083403 16 H 2.707642 3.781617 2.399601 2.824071 3.564872 11 12 13 14 15 11 H 0.000000 12 C 2.127508 0.000000 13 H 2.489932 1.077154 0.000000 14 C 3.230007 1.315842 2.064000 0.000000 15 H 4.112125 2.083443 2.389396 1.073656 0.000000 16 H 3.582875 2.097320 3.037891 1.070776 1.821548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286373 0.706011 -0.021723 2 1 0 -2.364209 1.017908 1.004140 3 1 0 -2.961685 1.172724 -0.713056 4 6 0 -1.412214 -0.198549 -0.409446 5 1 0 -1.367385 -0.484961 -1.446518 6 6 0 -0.455824 -0.930331 0.504797 7 1 0 -0.851664 -1.928172 0.680354 8 1 0 -0.399924 -0.435348 1.467619 9 6 0 0.957199 -1.093828 -0.093384 10 1 0 1.511097 -1.803305 0.516976 11 1 0 0.871874 -1.546498 -1.079069 12 6 0 1.787031 0.166090 -0.209689 13 1 0 2.764520 0.009019 -0.634076 14 6 0 1.442985 1.381037 0.160412 15 1 0 2.119337 2.206945 0.045686 16 1 0 0.481205 1.609112 0.572141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7002622 2.3982197 1.8684623 ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63295 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47726 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34766 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42513 0.50952 0.52383 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87418 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97488 1.02561 1.02893 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09459 1.11624 1.12302 1.14122 Alpha virt. eigenvalues -- 1.20393 1.23740 1.29960 1.34394 1.34920 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39578 1.41214 1.43920 Alpha virt. eigenvalues -- 1.45568 1.48264 1.57859 1.63413 1.67196 Alpha virt. eigenvalues -- 1.73032 1.77556 2.02162 2.05145 2.26907 Alpha virt. eigenvalues -- 2.57194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197739 0.400342 0.396761 0.546552 -0.039811 -0.079102 2 H 0.400342 0.472053 -0.021718 -0.055829 0.002297 -0.001588 3 H 0.396761 -0.021718 0.465343 -0.050902 -0.002192 0.002574 4 C 0.546552 -0.055829 -0.050902 5.271405 0.398269 0.264611 5 H -0.039811 0.002297 -0.002192 0.398269 0.456235 -0.040460 6 C -0.079102 -0.001588 0.002574 0.264611 -0.040460 5.445813 7 H -0.000595 0.000127 -0.000071 -0.050421 0.000518 0.388921 8 H 0.001949 0.002022 0.000043 -0.049046 0.002112 0.390942 9 C 0.001827 0.000025 -0.000066 -0.084677 -0.000976 0.254132 10 H -0.000045 0.000000 0.000000 0.003670 -0.000016 -0.040391 11 H 0.000102 0.000003 0.000000 -0.002434 0.002456 -0.043155 12 C 0.000093 -0.000004 0.000000 0.004362 0.000289 -0.071127 13 H 0.000000 0.000000 0.000000 -0.000058 -0.000009 0.002197 14 C -0.001602 -0.000025 0.000009 -0.003299 -0.000007 -0.002010 15 H 0.000015 0.000000 0.000000 0.000031 -0.000001 -0.000003 16 H 0.002510 0.000275 0.000011 0.001552 0.000087 -0.001659 7 8 9 10 11 12 1 C -0.000595 0.001949 0.001827 -0.000045 0.000102 0.000093 2 H 0.000127 0.002022 0.000025 0.000000 0.000003 -0.000004 3 H -0.000071 0.000043 -0.000066 0.000000 0.000000 0.000000 4 C -0.050421 -0.049046 -0.084677 0.003670 -0.002434 0.004362 5 H 0.000518 0.002112 -0.000976 -0.000016 0.002456 0.000289 6 C 0.388921 0.390942 0.254132 -0.040391 -0.043155 -0.071127 7 H 0.501121 -0.023218 -0.046790 -0.002450 -0.000899 0.003430 8 H -0.023218 0.491475 -0.039268 -0.001615 0.003138 -0.001167 9 C -0.046790 -0.039268 5.439356 0.388655 0.382862 0.263888 10 H -0.002450 -0.001615 0.388655 0.507687 -0.029126 -0.050231 11 H -0.000899 0.003138 0.382862 -0.029126 0.519204 -0.049250 12 C 0.003430 -0.001167 0.263888 -0.050231 -0.049250 5.254000 13 H -0.000030 0.000004 -0.042544 -0.000554 -0.000600 0.404305 14 C -0.000061 0.001618 -0.069267 0.000787 0.001094 0.547554 15 H 0.000000 -0.000025 0.002569 -0.000055 -0.000053 -0.052786 16 H 0.000124 0.000410 -0.003630 0.000054 0.000062 -0.048618 13 14 15 16 1 C 0.000000 -0.001602 0.000015 0.002510 2 H 0.000000 -0.000025 0.000000 0.000275 3 H 0.000000 0.000009 0.000000 0.000011 4 C -0.000058 -0.003299 0.000031 0.001552 5 H -0.000009 -0.000007 -0.000001 0.000087 6 C 0.002197 -0.002010 -0.000003 -0.001659 7 H -0.000030 -0.000061 0.000000 0.000124 8 H 0.000004 0.001618 -0.000025 0.000410 9 C -0.042544 -0.069267 0.002569 -0.003630 10 H -0.000554 0.000787 -0.000055 0.000054 11 H -0.000600 0.001094 -0.000053 0.000062 12 C 0.404305 0.547554 -0.052786 -0.048618 13 H 0.466364 -0.045007 -0.002799 0.002183 14 C -0.045007 5.207985 0.396974 0.394861 15 H -0.002799 0.396974 0.469756 -0.021077 16 H 0.002183 0.394861 -0.021077 0.450771 Mulliken atomic charges: 1 1 C -0.426734 2 H 0.202019 3 H 0.210206 4 C -0.193787 5 H 0.221209 6 C -0.469696 7 H 0.230293 8 H 0.220626 9 C -0.446098 10 H 0.223628 11 H 0.216594 12 C -0.204738 13 H 0.216549 14 C -0.429605 15 H 0.207454 16 H 0.222081 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014509 2 H 0.000000 3 H 0.000000 4 C 0.027422 5 H 0.000000 6 C -0.018777 7 H 0.000000 8 H 0.000000 9 C -0.005876 10 H 0.000000 11 H 0.000000 12 C 0.011810 13 H 0.000000 14 C -0.000071 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 702.3009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5198 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0973 YY= -37.8977 ZZ= -38.9868 XY= -1.4901 XZ= -0.7022 YZ= 0.9616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4367 YY= 0.7629 ZZ= -0.3262 XY= -1.4901 XZ= -0.7022 YZ= 0.9616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2949 YYY= 0.1509 ZZZ= -0.6330 XYY= 1.6975 XXY= 5.1656 XXZ= -4.5747 XZZ= -4.3014 YZZ= -1.6724 YYZ= 1.5569 XYZ= -0.5754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4776 YYYY= -260.9089 ZZZZ= -88.6333 XXXY= -16.2508 XXXZ= -5.1047 YYYX= 5.9775 YYYZ= 0.4072 ZZZX= -0.1249 ZZZY= 3.3075 XXYY= -137.9884 XXZZ= -116.5610 YYZZ= -60.3656 XXYZ= -2.5626 YYXZ= 0.1681 ZZXY= -5.1098 N-N= 2.209193800301D+02 E-N=-9.800678188545D+02 KE= 2.312718716458D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07505077 B2=1.07322319 B3=1.31632551 B4=1.07682872 B5=1.51196097 B6=1.08774874 B7=1.08404766 B8=1.54310945 B9=1.08752 B10=1.08801031 B11=1.51312273 B12=1.07715355 B13=1.3158415 B14=1.07365623 B15=1.07077594 A1=116.29339881 A2=121.80087754 A3=119.6101945 A4=125.06870174 A5=108.14314634 A6=110.40648731 A7=113.33494988 A8=108.53868105 A9=108.87225569 A10=116.34426554 A11=113.98798309 A12=127.14274012 A13=121.03089041 A14=122.66101104 D1=179.96381494 D2=-0.07821169 D3=-178.14161663 D4=102.04219172 D5=-14.85074585 D6=-139.03883085 D7=-167.94090996 D8=-52.89382063 D9=70.22770261 D10=-179.8420166 D11=1.04025497 D12=179.02095972 D13=-2.07170252 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||gauche1||0,1|C,1.5222240917,1.624819381,-0.8770518 755|H,1.6939612074,2.1826017241,0.0257877453|H,2.3030905053,1.65856942 76,-1.6125221921|C,0.4157095741,0.938764291,-1.0711314257|H,0.28143543 48,0.3945853226,-1.9905876809|C,-0.7458191092,0.8722013269,-0.10549875 48|H,-1.5303720538,1.5296346319,-0.4735414795|H,-0.4492026677,1.243737 298,0.8687389102|C,-1.3521600803,-0.5407947656,0.0248064105|H,-2.29706 60249,-0.4637920477,0.5576507431|H,-1.5956892687,-0.9122204038,-0.9684 221437|C,-0.5024298789,-1.5734462445,0.7327116984|H,-0.9605660891,-2.5 45993982,0.7999566311|C,0.6873436824,-1.393581971,1.2651838395|H,1.199 1048049,-2.1968538736,1.7607567545|H,1.2060944729,-0.4580402037,1.2180 633578||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6891602|RMSD=4.739e -009|RMSF=6.230e-006|Dipole=-0.2044668,0.0041067,-0.0516305|PG=C01 [X( C6H10)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 18:54:10 2012.