Entering Link 1 = C:\G03W\l1.exe PID= 4944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Nov-2010 ****************************************** %chk=try4.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- try 4 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47125 A2 109.4712 A3 109.4712 A4 109.47123 A5 109.47123 A6 119.88653 A7 109.4712 A8 119.88653 A9 120.22695 A10 120.22695 A11 119.88653 A12 120.22695 A13 120.22695 A14 119.88653 D1 119.99999 D2 59.99996 D3 180. D4 59.99996 D5 -0.1111 D6 180. D7 -0.11116 D8 179.8889 D9 0.44364 D10 -179.55636 D11 179.88884 D12 0. D13 -180. 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4713 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0001 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -120.1111 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 59.8889 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 119.8889 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -60.1111 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.1111 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 179.8889 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -0.1112 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 179.8888 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -120.1111 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 59.8889 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 119.8889 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -60.1111 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.4436 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.5564 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.5564 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.4436 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -1.734768 -1.257406 -0.156666 6 1 0 -0.725963 -1.257405 -1.583333 7 6 0 -0.725963 1.257405 -0.513334 8 1 0 -1.594728 1.157121 -1.129848 9 6 0 0.000000 -2.514809 0.000001 10 1 0 0.870843 -2.414526 0.613576 11 6 0 -0.268258 2.490498 -0.186907 12 1 0 0.604124 2.597128 0.423404 13 1 0 -0.781019 3.360444 -0.540702 14 6 0 -0.460327 -3.747903 -0.322717 15 1 0 -1.330672 -3.854514 -0.935933 16 1 0 0.048312 -4.617868 0.036931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.271265 2.953205 2.952140 2.639087 2.607035 9 C 2.514809 2.732977 2.732978 1.540000 2.148262 10 H 2.639087 2.607034 2.605828 2.271265 2.953204 11 C 2.511867 2.802563 2.803978 3.789832 4.024717 12 H 2.699873 2.743744 2.741779 4.183782 4.545803 13 H 3.492124 3.807484 3.811814 4.618258 4.730925 14 C 3.789832 4.024716 4.025702 2.511867 2.802561 15 H 4.183771 4.544418 4.545985 2.699859 2.741445 16 H 4.618269 4.732259 4.733093 3.492135 3.809142 6 7 8 9 10 6 H 0.000000 7 C 2.732977 0.000000 8 H 2.605828 1.070000 0.000000 9 C 2.148263 3.875582 4.159662 0.000000 10 H 2.952140 4.159662 4.677097 1.070000 0.000000 11 C 4.025702 1.355200 2.103938 5.015974 5.098783 12 H 4.544618 2.107479 3.053058 5.164895 5.022349 13 H 4.734410 2.103938 2.421538 5.951550 6.116476 14 C 2.803979 5.015974 5.098783 1.355200 2.103938 15 H 2.744044 5.164879 5.022331 2.107479 3.053066 16 H 3.810180 5.951565 6.116490 2.103938 2.421527 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 6.242834 6.476818 7.118915 0.000000 15 H 6.476800 6.871311 7.246650 1.070000 0.000000 16 H 7.118932 7.246687 8.042071 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625623 -0.448884 0.000426 2 1 0 -0.621386 -1.065893 -0.873749 3 1 0 -0.621342 -1.067374 0.873553 4 6 0 0.625623 0.448882 0.001155 5 1 0 0.621343 1.067372 -0.871973 6 1 0 0.621386 1.065892 0.875329 7 6 0 -1.889127 0.431546 0.001204 8 1 0 -1.796190 1.497499 0.003904 9 6 0 1.889127 -0.431548 0.000377 10 1 0 1.796190 -1.497504 0.001275 11 6 0 -3.118315 -0.139116 -0.001519 12 1 0 -3.217604 -1.204490 0.002934 13 1 0 -3.992535 0.477809 -0.008145 14 6 0 3.118315 0.139118 -0.001443 15 1 0 3.217584 1.204503 -0.002348 16 1 0 3.992555 -0.477814 -0.001975 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9484272 1.2874027 1.2274316 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 210.5410120807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677572437 A.U. after 11 cycles Convg = 0.5365D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17725 -11.17722 -11.16575 -11.16556 -11.15949 Alpha occ. eigenvalues -- -11.15946 -1.09364 -1.04150 -0.97237 -0.85527 Alpha occ. eigenvalues -- -0.77477 -0.75045 -0.63992 -0.63497 -0.61812 Alpha occ. eigenvalues -- -0.58773 -0.55954 -0.52224 -0.50124 -0.48890 Alpha occ. eigenvalues -- -0.45710 -0.35331 -0.35171 Alpha virt. eigenvalues -- 0.16394 0.19004 0.28281 0.29561 0.30533 Alpha virt. eigenvalues -- 0.31512 0.32408 0.34195 0.36247 0.37102 Alpha virt. eigenvalues -- 0.39508 0.42041 0.45182 0.46743 0.50796 Alpha virt. eigenvalues -- 0.57567 0.57796 0.88754 0.89864 0.94292 Alpha virt. eigenvalues -- 0.95797 0.99955 1.00079 1.03410 1.05544 Alpha virt. eigenvalues -- 1.06816 1.09102 1.09861 1.10195 1.14890 Alpha virt. eigenvalues -- 1.19892 1.22239 1.29198 1.33246 1.34062 Alpha virt. eigenvalues -- 1.37842 1.39302 1.41288 1.41469 1.43953 Alpha virt. eigenvalues -- 1.44142 1.46570 1.59032 1.64475 1.66134 Alpha virt. eigenvalues -- 1.74313 1.76142 2.01678 2.05414 2.15407 Alpha virt. eigenvalues -- 2.63647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444919 0.388003 0.387755 0.243292 -0.044325 -0.044317 2 H 0.388003 0.489028 -0.023754 -0.044365 -0.001913 0.003147 3 H 0.387755 -0.023754 0.489342 -0.044277 0.003148 -0.001915 4 C 0.243292 -0.044365 -0.044277 5.444915 0.387904 0.387855 5 H -0.044325 -0.001913 0.003148 0.387904 0.489140 -0.023754 6 H -0.044317 0.003147 -0.001915 0.387855 -0.023754 0.489230 7 C 0.272344 -0.044545 -0.044629 -0.075987 -0.000667 -0.000673 8 H -0.033215 0.001583 0.001594 -0.003184 0.001101 0.001101 9 C -0.075987 -0.000659 -0.000681 0.272345 -0.044587 -0.044587 10 H -0.003184 0.001098 0.001104 -0.033215 0.001590 0.001588 11 C -0.087209 -0.001831 -0.001735 0.003432 0.000055 0.000054 12 H -0.001119 0.000735 0.000754 0.000007 0.000002 0.000002 13 H 0.002549 -0.000015 -0.000016 -0.000069 0.000000 0.000000 14 C 0.003432 0.000054 0.000054 -0.087208 -0.001779 -0.001787 15 H 0.000007 0.000002 0.000002 -0.001118 0.000747 0.000742 16 H -0.000069 0.000000 0.000000 0.002549 -0.000015 -0.000016 7 8 9 10 11 12 1 C 0.272344 -0.033215 -0.075987 -0.003184 -0.087209 -0.001119 2 H -0.044545 0.001583 -0.000659 0.001098 -0.001831 0.000735 3 H -0.044629 0.001594 -0.000681 0.001104 -0.001735 0.000754 4 C -0.075987 -0.003184 0.272345 -0.033215 0.003432 0.000007 5 H -0.000667 0.001101 -0.044587 0.001590 0.000055 0.000002 6 H -0.000673 0.001101 -0.044587 0.001588 0.000054 0.000002 7 C 5.282202 0.400204 0.004547 0.000063 0.540955 -0.054171 8 H 0.400204 0.446487 0.000063 0.000002 -0.039639 0.001976 9 C 0.004547 0.000063 5.282198 0.400205 -0.000073 0.000001 10 H 0.000063 0.000002 0.400205 0.446485 -0.000001 0.000000 11 C 0.540955 -0.039639 -0.000073 -0.000001 5.216985 0.400388 12 H -0.054171 0.001976 0.000001 0.000000 0.400388 0.463395 13 H -0.050573 -0.001390 0.000000 0.000000 0.394077 -0.019111 14 C -0.000073 -0.000001 0.540955 -0.039639 0.000000 0.000000 15 H 0.000001 0.000000 -0.054170 0.001976 0.000000 0.000000 16 H 0.000000 0.000000 -0.050572 -0.001390 0.000000 0.000000 13 14 15 16 1 C 0.002549 0.003432 0.000007 -0.000069 2 H -0.000015 0.000054 0.000002 0.000000 3 H -0.000016 0.000054 0.000002 0.000000 4 C -0.000069 -0.087208 -0.001118 0.002549 5 H 0.000000 -0.001779 0.000747 -0.000015 6 H 0.000000 -0.001787 0.000742 -0.000016 7 C -0.050573 -0.000073 0.000001 0.000000 8 H -0.001390 -0.000001 0.000000 0.000000 9 C 0.000000 0.540955 -0.054170 -0.050572 10 H 0.000000 -0.039639 0.001976 -0.001390 11 C 0.394077 0.000000 0.000000 0.000000 12 H -0.019111 0.000000 0.000000 0.000000 13 H 0.464360 0.000000 0.000000 0.000000 14 C 0.000000 5.216980 0.400389 0.394078 15 H 0.000000 0.400389 0.463393 -0.019111 16 H 0.000000 0.394078 -0.019111 0.464358 Mulliken atomic charges: 1 1 C -0.452875 2 H 0.233432 3 H 0.233253 4 C -0.452876 5 H 0.233353 6 H 0.233332 7 C -0.229000 8 H 0.223318 9 C -0.228999 10 H 0.223317 11 C -0.425456 12 H 0.207140 13 H 0.210189 14 C -0.425455 15 H 0.207140 16 H 0.210188 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013810 2 H 0.000000 3 H 0.000000 4 C 0.013809 5 H 0.000000 6 H 0.000000 7 C -0.005683 8 H 0.000000 9 C -0.005682 10 H 0.000000 11 C -0.008127 12 H 0.000000 13 H 0.000000 14 C -0.008127 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 962.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2424 YY= -35.9528 ZZ= -42.4329 XY= 0.0400 XZ= 0.0067 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0330 YY= 3.2565 ZZ= -3.2236 XY= 0.0400 XZ= 0.0067 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0000 ZZZ= 0.0067 XYY= 0.0002 XXY= -0.0003 XXZ= -0.0812 XZZ= -0.0004 YZZ= 0.0001 YYZ= 0.0126 XYZ= 0.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.1735 YYYY= -107.9735 ZZZZ= -56.3855 XXXY= -8.4702 XXXZ= 0.2460 YYYX= 0.4529 YYYZ= -0.0102 ZZZX= 0.0132 ZZZY= -0.0004 XXYY= -196.7988 XXZZ= -235.9035 YYZZ= -27.9654 XXYZ= -0.1205 YYXZ= -0.0312 ZZXY= 2.2143 N-N= 2.105410120807D+02 E-N=-9.591556875623D+02 KE= 2.311335541195D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029840325 0.008460653 -0.021438595 2 1 0.001317617 0.000180931 0.009942584 3 1 0.009891466 0.000111521 -0.002052425 4 6 0.030011499 -0.008460546 0.021197408 5 1 -0.009849149 -0.000149118 0.002056249 6 1 -0.001335332 -0.000143367 -0.009981144 7 6 0.035682698 0.043375747 0.025353992 8 1 -0.002141401 -0.003634363 -0.001140897 9 6 -0.035809318 -0.043377105 -0.025176227 10 1 0.001972909 0.003633783 0.001377946 11 6 -0.024848448 -0.045504979 -0.017699002 12 1 0.001458084 0.004553585 0.001439612 13 1 0.002781849 0.004913234 0.001572036 14 6 0.024965041 0.045506417 0.017535319 15 1 -0.001656082 -0.004554864 -0.001156117 16 1 -0.002601108 -0.004911529 -0.001830738 ------------------------------------------------------------------- Cartesian Forces: Max 0.045506417 RMS 0.018821138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043291136 RMS 0.009081486 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45160652D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03266034 RMS(Int)= 0.00060308 Iteration 2 RMS(Cart)= 0.00137430 RMS(Int)= 0.00011016 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00994 0.00000 0.02570 0.02570 2.04771 R2 2.02201 0.01001 0.00000 0.02588 0.02588 2.04788 R3 2.91018 0.00614 0.00000 0.02050 0.02050 2.93068 R4 2.91018 -0.00625 0.00000 -0.02085 -0.02085 2.88933 R5 2.02201 0.00997 0.00000 0.02578 0.02578 2.04778 R6 2.02201 0.00998 0.00000 0.02580 0.02580 2.04781 R7 2.91018 -0.00625 0.00000 -0.02085 -0.02085 2.88933 R8 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908 R9 2.56096 -0.04329 0.00000 -0.07817 -0.07817 2.48279 R10 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908 R11 2.56096 -0.04329 0.00000 -0.07817 -0.07817 2.48279 R12 2.02201 0.00246 0.00000 0.00637 0.00637 2.02838 R13 2.02201 0.00214 0.00000 0.00554 0.00554 2.02754 R14 2.02201 0.00246 0.00000 0.00637 0.00637 2.02838 R15 2.02201 0.00214 0.00000 0.00554 0.00554 2.02754 A1 1.91063 0.00090 0.00000 -0.01855 -0.01890 1.89174 A2 1.91063 -0.00313 0.00000 -0.00956 -0.00974 1.90089 A3 1.91063 -0.00387 0.00000 -0.01282 -0.01310 1.89754 A4 1.91063 -0.00317 0.00000 -0.00965 -0.00985 1.90078 A5 1.91063 -0.00379 0.00000 -0.01194 -0.01223 1.89841 A6 1.91063 0.01306 0.00000 0.06253 0.06232 1.97296 A7 1.91063 -0.00315 0.00000 -0.00961 -0.00980 1.90083 A8 1.91063 -0.00315 0.00000 -0.00960 -0.00980 1.90084 A9 1.91063 0.01307 0.00000 0.06253 0.06232 1.97296 A10 1.91063 0.00090 0.00000 -0.01855 -0.01890 1.89174 A11 1.91063 -0.00383 0.00000 -0.01241 -0.01269 1.89794 A12 1.91063 -0.00383 0.00000 -0.01235 -0.01263 1.89800 A13 2.09241 -0.01072 0.00000 -0.05072 -0.05072 2.04169 A14 2.09836 0.01457 0.00000 0.06214 0.06214 2.16050 A15 2.09241 -0.00386 0.00000 -0.01142 -0.01142 2.08100 A16 2.09241 -0.01072 0.00000 -0.05072 -0.05072 2.04169 A17 2.09836 0.01457 0.00000 0.06214 0.06214 2.16050 A18 2.09241 -0.00386 0.00000 -0.01142 -0.01142 2.08100 A19 2.09836 0.00217 0.00000 0.01242 0.01242 2.11078 A20 2.09241 0.00442 0.00000 0.02534 0.02534 2.11775 A21 2.09241 -0.00659 0.00000 -0.03776 -0.03776 2.05466 A22 2.09836 0.00217 0.00000 0.01242 0.01242 2.11078 A23 2.09241 0.00442 0.00000 0.02534 0.02534 2.11775 A24 2.09241 -0.00659 0.00000 -0.03776 -0.03776 2.05466 D1 1.04720 0.00275 0.00000 0.03442 0.03443 1.08163 D2 3.14159 -0.00001 0.00000 -0.00007 -0.00007 3.14152 D3 -1.04720 0.00137 0.00000 0.01722 0.01722 -1.02997 D4 3.14159 -0.00001 0.00000 -0.00007 -0.00007 3.14152 D5 -1.04720 -0.00277 0.00000 -0.03456 -0.03457 -1.08176 D6 1.04720 -0.00139 0.00000 -0.01727 -0.01727 1.02992 D7 -1.04720 0.00141 0.00000 0.01769 0.01770 -1.02950 D8 1.04720 -0.00135 0.00000 -0.01680 -0.01680 1.03039 D9 3.14159 0.00003 0.00000 0.00049 0.00049 -3.14110 D10 -2.09633 -0.00180 0.00000 -0.01893 -0.01885 -2.11518 D11 1.04526 -0.00179 0.00000 -0.01847 -0.01839 1.02686 D12 2.09246 0.00179 0.00000 0.01896 0.01890 2.11135 D13 -1.04914 0.00180 0.00000 0.01942 0.01935 -1.02979 D14 -0.00194 0.00000 0.00000 -0.00020 -0.00021 -0.00215 D15 3.13965 0.00001 0.00000 0.00026 0.00024 3.13990 D16 -0.00194 -0.00001 0.00000 -0.00030 -0.00030 -0.00224 D17 3.13965 0.00000 0.00000 -0.00023 -0.00023 3.13942 D18 -2.09633 -0.00180 0.00000 -0.01922 -0.01915 -2.11548 D19 1.04526 -0.00180 0.00000 -0.01915 -0.01908 1.02618 D20 2.09246 0.00179 0.00000 0.01867 0.01860 2.11105 D21 -1.04914 0.00179 0.00000 0.01874 0.01866 -1.03047 D22 0.00774 -0.00029 0.00000 -0.00710 -0.00710 0.00064 D23 -3.13385 -0.00029 0.00000 -0.00715 -0.00716 -3.14101 D24 -3.13385 -0.00028 0.00000 -0.00664 -0.00664 -3.14049 D25 0.00774 -0.00028 0.00000 -0.00669 -0.00669 0.00105 D26 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 D27 3.14159 0.00000 0.00000 -0.00011 -0.00011 3.14148 D28 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D29 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.043291 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.103342 0.001800 NO RMS Displacement 0.031730 0.001200 NO Predicted change in Energy=-7.622460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010561 0.015663 -0.007922 2 1 0 0.000196 0.013941 1.075625 3 1 0 1.014351 0.013807 -0.359978 4 6 0 -0.715213 -1.273069 -0.505679 5 1 0 -1.740064 -1.271296 -0.153607 6 1 0 -0.726005 -1.271263 -1.589278 7 6 0 -0.693996 1.295662 -0.489859 8 1 0 -1.564950 1.180114 -1.107122 9 6 0 -0.032175 -2.553068 -0.023182 10 1 0 0.840971 -2.437522 0.590976 11 6 0 -0.274897 2.504564 -0.191400 12 1 0 0.593131 2.651799 0.422581 13 1 0 -0.785671 3.376885 -0.551046 14 6 0 -0.453781 -3.761968 -0.318091 15 1 0 -1.323469 -3.909200 -0.929718 16 1 0 0.056560 -4.634289 0.042168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083602 0.000000 3 H 1.083694 1.757688 0.000000 4 C 1.550847 2.160724 2.160710 0.000000 5 H 2.160710 2.488243 3.046454 1.083641 0.000000 6 H 2.160724 3.046446 2.488257 1.083654 1.757688 7 C 1.528968 2.139030 2.139736 2.568867 2.792238 8 H 2.231661 2.928144 2.927676 2.664937 2.636146 9 C 2.568867 2.792483 2.792399 1.528967 2.139354 10 H 2.664939 2.636561 2.635031 2.231661 2.928520 11 C 2.509615 2.807888 2.809707 3.816171 4.050341 12 H 2.738428 2.781426 2.783671 4.240049 4.600702 13 H 3.491932 3.817465 3.819278 4.650709 4.761765 14 C 3.816169 4.050436 4.051375 2.509613 2.808029 15 H 4.240046 4.600492 4.602172 2.738425 2.781086 16 H 4.650707 4.762064 4.762760 3.491930 3.817841 6 7 8 9 10 6 H 0.000000 7 C 2.792643 0.000000 8 H 2.635442 1.073744 0.000000 9 C 2.139411 3.933003 4.178632 0.000000 10 H 2.927299 4.178635 4.664684 1.073744 0.000000 11 C 4.051474 1.313837 2.063238 5.066247 5.126547 12 H 4.601969 2.080469 3.027072 5.261212 5.098133 13 H 4.763063 2.084140 2.396310 6.000895 6.144713 14 C 2.809561 5.066244 5.126543 1.313835 2.063236 15 H 2.784007 5.261207 5.098127 2.080467 3.027069 16 H 3.818896 6.000892 6.144709 2.084137 2.396305 11 12 13 14 15 11 C 0.000000 12 H 1.073370 0.000000 13 H 1.072930 1.837062 0.000000 14 C 6.270365 6.540720 7.150360 0.000000 15 H 6.540718 6.967695 7.315713 1.073370 0.000000 16 H 7.150360 7.315716 8.077139 1.072930 1.837062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642505 0.434130 0.000846 2 1 0 0.638121 1.067710 -0.878216 3 1 0 0.637859 1.068470 0.879472 4 6 0 -0.642506 -0.434129 0.001104 5 1 0 -0.637943 -1.068410 -0.877500 6 1 0 -0.638039 -1.067767 0.880188 7 6 0 1.926087 -0.396628 0.000595 8 1 0 1.815130 -1.464622 0.002679 9 6 0 -1.926088 0.396628 0.000668 10 1 0 -1.815133 1.464622 0.002386 11 6 0 3.132767 0.123071 -0.001498 12 1 0 3.275428 1.186918 -0.002584 13 1 0 4.007765 -0.497861 -0.002129 14 6 0 -3.132765 -0.123072 -0.001585 15 1 0 -3.275425 -1.186918 -0.003379 16 1 0 -4.007764 0.497859 -0.001703 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0273972 1.2638133 1.2099352 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 210.6457399720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684877727 A.U. after 12 cycles Convg = 0.4238D-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 -0.005114049 -0.000245968 -0.003610362 2 1 0.001704256 -0.000806108 0.001159877 3 1 0.001589861 -0.000737356 0.001200160 4 6 0.005104672 0.000246055 0.003623713 5 1 -0.001629903 0.000770814 -0.001216401 6 1 -0.001675655 0.000772754 -0.001127633 7 6 0.001326879 -0.006062191 0.000819640 8 1 -0.001455257 -0.001872009 -0.000975184 9 6 -0.001268271 0.006064414 -0.000900795 10 1 0.001438221 0.001872210 0.000999582 11 6 -0.000450753 -0.000490055 -0.000313432 12 1 0.000692003 0.003171160 0.000545443 13 1 0.001436727 0.001170555 0.000977201 14 6 0.000445181 0.000487946 0.000319790 15 1 -0.000722727 -0.003171399 -0.000502386 16 1 -0.001421185 -0.001170821 -0.000999213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064414 RMS 0.002142651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005065476 RMS 0.001861979 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.58D-01 RLast= 2.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01239 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03949 Eigenvalues --- 0.03950 0.05278 0.05317 0.09244 0.09271 Eigenvalues --- 0.12788 0.12788 0.14738 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.21080 0.22000 Eigenvalues --- 0.22021 0.24014 0.28018 0.28519 0.29126 Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37391 Eigenvalues --- 0.53930 0.603531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.84605056D-04. Quartic linear search produced a step of -0.00972. Iteration 1 RMS(Cart)= 0.01968477 RMS(Int)= 0.00016166 Iteration 2 RMS(Cart)= 0.00017707 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04771 0.00118 -0.00025 0.00502 0.00477 2.05248 R2 2.04788 0.00111 -0.00025 0.00486 0.00461 2.05250 R3 2.93068 -0.00507 -0.00020 -0.01600 -0.01620 2.91447 R4 2.88933 -0.00444 0.00020 -0.01691 -0.01670 2.87263 R5 2.04778 0.00115 -0.00025 0.00494 0.00469 2.05248 R6 2.04781 0.00115 -0.00025 0.00494 0.00469 2.05250 R7 2.88933 -0.00444 0.00020 -0.01690 -0.01670 2.87263 R8 2.02908 0.00194 -0.00007 0.00567 0.00560 2.03468 R9 2.48279 0.00435 0.00076 0.00223 0.00299 2.48578 R10 2.02908 0.00194 -0.00007 0.00567 0.00560 2.03469 R11 2.48279 0.00436 0.00076 0.00223 0.00299 2.48578 R12 2.02838 0.00131 -0.00006 0.00393 0.00387 2.03225 R13 2.02754 -0.00006 -0.00005 0.00025 0.00020 2.02774 R14 2.02838 0.00131 -0.00006 0.00393 0.00387 2.03225 R15 2.02754 -0.00006 -0.00005 0.00025 0.00020 2.02774 A1 1.89174 -0.00146 0.00018 -0.01519 -0.01505 1.87669 A2 1.90089 0.00089 0.00009 0.00128 0.00141 1.90230 A3 1.89754 0.00191 0.00013 0.01224 0.01237 1.90990 A4 1.90078 0.00094 0.00010 0.00133 0.00146 1.90224 A5 1.89841 0.00184 0.00012 0.01135 0.01146 1.90987 A6 1.97296 -0.00407 -0.00061 -0.01146 -0.01203 1.96093 A7 1.90083 0.00091 0.00010 0.00134 0.00147 1.90230 A8 1.90084 0.00091 0.00010 0.00127 0.00140 1.90224 A9 1.97296 -0.00407 -0.00061 -0.01146 -0.01203 1.96093 A10 1.89174 -0.00146 0.00018 -0.01519 -0.01505 1.87669 A11 1.89794 0.00188 0.00012 0.01186 0.01197 1.90991 A12 1.89800 0.00187 0.00012 0.01174 0.01186 1.90986 A13 2.04169 -0.00256 0.00049 -0.01808 -0.01759 2.02410 A14 2.16050 0.00173 -0.00060 0.01236 0.01176 2.17226 A15 2.08100 0.00083 0.00011 0.00572 0.00583 2.08682 A16 2.04169 -0.00256 0.00049 -0.01808 -0.01759 2.02410 A17 2.16050 0.00173 -0.00060 0.01236 0.01176 2.17226 A18 2.08100 0.00083 0.00011 0.00572 0.00583 2.08682 A19 2.11078 0.00267 -0.00012 0.01734 0.01722 2.12799 A20 2.11775 0.00079 -0.00025 0.00673 0.00649 2.12424 A21 2.05466 -0.00346 0.00037 -0.02407 -0.02370 2.03095 A22 2.11078 0.00267 -0.00012 0.01734 0.01722 2.12799 A23 2.11775 0.00079 -0.00025 0.00673 0.00649 2.12424 A24 2.05466 -0.00346 0.00037 -0.02407 -0.02370 2.03095 D1 1.08163 0.00072 -0.00033 0.01688 0.01654 1.09817 D2 3.14152 0.00001 0.00000 0.00012 0.00012 -3.14154 D3 -1.02997 0.00036 -0.00017 0.00840 0.00823 -1.02174 D4 3.14152 0.00001 0.00000 0.00012 0.00012 -3.14154 D5 -1.08176 -0.00070 0.00034 -0.01664 -0.01631 -1.09807 D6 1.02992 -0.00035 0.00017 -0.00836 -0.00819 1.02173 D7 -1.02950 0.00033 -0.00017 0.00795 0.00778 -1.02173 D8 1.03039 -0.00038 0.00016 -0.00881 -0.00865 1.02175 D9 -3.14110 -0.00003 0.00000 -0.00053 -0.00053 3.14155 D10 -2.11518 0.00019 0.00018 -0.00303 -0.00281 -2.11800 D11 1.02686 0.00017 0.00018 -0.00387 -0.00366 1.02321 D12 2.11135 -0.00018 -0.00018 0.00187 0.00165 2.11300 D13 -1.02979 -0.00019 -0.00019 0.00102 0.00080 -1.02898 D14 -0.00215 0.00000 0.00000 -0.00030 -0.00030 -0.00245 D15 3.13990 -0.00001 0.00000 -0.00114 -0.00114 3.13875 D16 -0.00224 0.00000 0.00000 -0.00146 -0.00146 -0.00370 D17 3.13942 0.00000 0.00000 -0.00142 -0.00142 3.13800 D18 -2.11548 0.00018 0.00019 -0.00399 -0.00377 -2.11926 D19 1.02618 0.00018 0.00019 -0.00395 -0.00373 1.02244 D20 2.11105 -0.00019 -0.00018 0.00090 0.00069 2.11174 D21 -1.03047 -0.00019 -0.00018 0.00094 0.00073 -1.02975 D22 0.00064 -0.00003 0.00007 -0.00141 -0.00134 -0.00069 D23 -3.14101 -0.00002 0.00007 -0.00116 -0.00108 3.14110 D24 -3.14049 -0.00004 0.00006 -0.00227 -0.00220 3.14050 D25 0.00105 -0.00003 0.00007 -0.00201 -0.00195 -0.00090 D26 -0.00012 0.00000 0.00000 -0.00007 -0.00007 -0.00018 D27 3.14148 0.00000 0.00000 -0.00005 -0.00005 3.14143 D28 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 D29 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.005065 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.063850 0.001800 NO RMS Displacement 0.019704 0.001200 NO Predicted change in Energy=-4.951227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005571 0.006445 -0.004681 2 1 0 0.013436 -0.006488 1.081201 3 1 0 1.024125 -0.006262 -0.350012 4 6 0 -0.719885 -1.263849 -0.509372 5 1 0 -1.749595 -1.251175 -0.164117 6 1 0 -0.738815 -1.250884 -1.595265 7 6 0 -0.683740 1.279900 -0.483420 8 1 0 -1.555053 1.146327 -1.101704 9 6 0 -0.041680 -2.537305 -0.030685 10 1 0 0.833085 -2.403734 0.582706 11 6 0 -0.275477 2.495713 -0.191113 12 1 0 0.588949 2.672933 0.423613 13 1 0 -0.788530 3.365461 -0.554040 14 6 0 -0.453959 -3.753118 -0.317302 15 1 0 -1.322523 -3.930338 -0.926167 16 1 0 0.059658 -4.622866 0.044828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086125 0.000000 3 H 1.086135 1.752102 0.000000 4 C 1.542272 2.156070 2.156036 0.000000 5 H 2.156073 2.491655 3.045963 1.086124 0.000000 6 H 2.156033 3.045960 2.491525 1.086136 1.752102 7 C 1.520129 2.142169 2.142151 2.544138 2.764840 8 H 2.214427 2.924759 2.923296 2.618647 2.581653 9 C 2.544139 2.764843 2.764795 1.520129 2.142174 10 H 2.618650 2.582074 2.579599 2.214426 2.925128 11 C 2.510789 2.821926 2.823844 3.799091 4.026528 12 H 2.765330 2.818321 2.822403 4.252265 4.605740 13 H 3.492536 3.832389 3.833518 4.630034 4.731703 14 C 3.799092 4.026351 4.027994 2.510790 2.821676 15 H 4.252265 4.605531 4.608372 2.765331 2.817983 16 H 4.630034 4.731505 4.732772 3.492537 3.832147 6 7 8 9 10 6 H 0.000000 7 C 2.764796 0.000000 8 H 2.580013 1.076709 0.000000 9 C 2.142146 3.897212 4.123897 0.000000 10 H 2.922925 4.123898 4.598192 1.076709 0.000000 11 C 4.027817 1.315418 2.070587 5.040999 5.082547 12 H 4.608163 2.093559 3.042016 5.267889 5.085023 13 H 4.732574 2.089386 2.410819 5.972799 6.099625 14 C 2.824095 5.040998 5.082545 1.315419 2.070588 15 H 2.822744 5.267889 5.085019 2.093559 3.042017 16 H 3.833762 5.972799 6.099624 2.089386 2.410819 11 12 13 14 15 11 C 0.000000 12 H 1.075419 0.000000 13 H 1.073033 1.825609 0.000000 14 C 6.252653 6.552156 7.130368 0.000000 15 H 6.552156 7.005628 7.324774 1.075419 0.000000 16 H 7.130368 7.324773 8.055521 1.073034 1.825609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634133 -0.438779 0.001033 2 1 0 -0.619762 -1.080480 -0.875140 3 1 0 -0.619892 -1.080835 0.876961 4 6 0 0.634132 0.438779 0.001353 5 1 0 0.619924 1.080891 -0.874521 6 1 0 0.619729 1.080424 0.877580 7 6 0 -1.909507 0.388393 0.001134 8 1 0 -1.778408 1.457088 0.003780 9 6 0 1.909507 -0.388393 0.001315 10 1 0 1.778410 -1.457086 0.004657 11 6 0 -3.124154 -0.116527 -0.002170 12 1 0 -3.298918 -1.177645 -0.005878 13 1 0 -3.995355 0.509899 -0.001488 14 6 0 3.124154 0.116528 -0.002346 15 1 0 3.298917 1.177646 -0.005812 16 1 0 3.995355 -0.509899 -0.002051 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0890199 1.2744667 1.2197875 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 211.1405441542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685386475 A.U. after 12 cycles Convg = 0.4249D-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 -0.000338420 0.000316720 -0.000207994 2 1 0.000347995 -0.000112538 -0.000241092 3 1 -0.000114806 -0.000112280 0.000392210 4 6 0.000315917 -0.000316877 0.000239685 5 1 0.000113340 0.000108858 -0.000409506 6 1 -0.000331184 0.000115995 0.000236669 7 6 0.000035928 -0.001114401 0.000075606 8 1 0.000173424 0.000431139 0.000051949 9 6 -0.000060515 0.001113568 -0.000041416 10 1 -0.000132926 -0.000431117 -0.000109208 11 6 -0.000032301 0.000529247 -0.000001411 12 1 -0.000158714 0.000143526 -0.000156530 13 1 0.000037855 0.000245722 0.000054094 14 6 0.000015675 -0.000528453 0.000025498 15 1 0.000178443 -0.000143399 0.000128828 16 1 -0.000049709 -0.000245710 -0.000037382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114401 RMS 0.000323291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000778333 RMS 0.000241521 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.03D+00 RLast= 7.74D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01254 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03982 Eigenvalues --- 0.03982 0.05012 0.05325 0.09146 0.09150 Eigenvalues --- 0.12735 0.12735 0.14422 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16427 0.20426 0.21970 Eigenvalues --- 0.22000 0.24136 0.28371 0.28519 0.30147 Eigenvalues --- 0.37031 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.37569 Eigenvalues --- 0.53930 0.597051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.10705087D-05. Quartic linear search produced a step of 0.02754. Iteration 1 RMS(Cart)= 0.00393553 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05248 -0.00023 0.00013 -0.00062 -0.00049 2.05199 R2 2.05250 -0.00023 0.00013 -0.00062 -0.00049 2.05201 R3 2.91447 0.00024 -0.00045 0.00099 0.00055 2.91502 R4 2.87263 0.00016 -0.00046 0.00066 0.00020 2.87282 R5 2.05248 -0.00024 0.00013 -0.00063 -0.00050 2.05198 R6 2.05250 -0.00023 0.00013 -0.00061 -0.00048 2.05202 R7 2.87263 0.00016 -0.00046 0.00066 0.00020 2.87282 R8 2.03468 -0.00022 0.00015 -0.00064 -0.00048 2.03420 R9 2.48578 0.00078 0.00008 0.00130 0.00139 2.48717 R10 2.03469 -0.00022 0.00015 -0.00064 -0.00048 2.03420 R11 2.48578 0.00078 0.00008 0.00130 0.00139 2.48717 R12 2.03225 -0.00019 0.00011 -0.00054 -0.00044 2.03181 R13 2.02774 0.00016 0.00001 0.00046 0.00046 2.02820 R14 2.03225 -0.00019 0.00011 -0.00055 -0.00044 2.03181 R15 2.02774 0.00016 0.00001 0.00046 0.00046 2.02820 A1 1.87669 -0.00019 -0.00041 -0.00377 -0.00418 1.87250 A2 1.90230 -0.00003 0.00004 -0.00024 -0.00021 1.90209 A3 1.90990 0.00009 0.00034 0.00134 0.00168 1.91158 A4 1.90224 -0.00003 0.00004 -0.00024 -0.00020 1.90204 A5 1.90987 0.00008 0.00032 0.00124 0.00155 1.91142 A6 1.96093 0.00008 -0.00033 0.00142 0.00109 1.96202 A7 1.90230 -0.00003 0.00004 -0.00024 -0.00020 1.90210 A8 1.90224 -0.00003 0.00004 -0.00024 -0.00020 1.90203 A9 1.96093 0.00008 -0.00033 0.00142 0.00109 1.96202 A10 1.87669 -0.00019 -0.00041 -0.00377 -0.00418 1.87250 A11 1.90991 0.00008 0.00033 0.00130 0.00163 1.91154 A12 1.90986 0.00008 0.00033 0.00128 0.00160 1.91146 A13 2.02410 0.00013 -0.00048 0.00134 0.00086 2.02496 A14 2.17226 0.00057 0.00032 0.00270 0.00302 2.17528 A15 2.08682 -0.00070 0.00016 -0.00404 -0.00388 2.08294 A16 2.02410 0.00013 -0.00048 0.00134 0.00086 2.02496 A17 2.17226 0.00057 0.00032 0.00270 0.00302 2.17528 A18 2.08682 -0.00070 0.00016 -0.00404 -0.00388 2.08294 A19 2.12799 0.00011 0.00047 0.00061 0.00109 2.12908 A20 2.12424 0.00014 0.00018 0.00092 0.00110 2.12534 A21 2.03095 -0.00025 -0.00065 -0.00154 -0.00219 2.02876 A22 2.12799 0.00011 0.00047 0.00061 0.00109 2.12908 A23 2.12424 0.00014 0.00018 0.00092 0.00110 2.12534 A24 2.03095 -0.00025 -0.00065 -0.00154 -0.00219 2.02876 D1 1.09817 0.00026 0.00046 0.00476 0.00522 1.10339 D2 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D3 -1.02174 0.00013 0.00023 0.00235 0.00258 -1.01916 D4 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D5 -1.09807 -0.00026 -0.00045 -0.00481 -0.00525 -1.10333 D6 1.02173 -0.00013 -0.00023 -0.00243 -0.00266 1.01908 D7 -1.02173 0.00013 0.00021 0.00231 0.00252 -1.01921 D8 1.02175 -0.00013 -0.00024 -0.00248 -0.00271 1.01903 D9 3.14155 0.00000 -0.00001 -0.00010 -0.00012 3.14143 D10 -2.11800 -0.00008 -0.00008 -0.00515 -0.00523 -2.12322 D11 1.02321 -0.00007 -0.00010 -0.00404 -0.00414 1.01907 D12 2.11300 0.00005 0.00005 -0.00209 -0.00205 2.11095 D13 -1.02898 0.00007 0.00002 -0.00098 -0.00096 -1.02994 D14 -0.00245 -0.00001 -0.00001 -0.00359 -0.00359 -0.00605 D15 3.13875 0.00000 -0.00003 -0.00248 -0.00251 3.13624 D16 -0.00370 -0.00001 -0.00004 -0.00381 -0.00385 -0.00755 D17 3.13800 -0.00001 -0.00004 -0.00371 -0.00374 3.13426 D18 -2.11926 -0.00008 -0.00010 -0.00535 -0.00545 -2.12471 D19 1.02244 -0.00008 -0.00010 -0.00524 -0.00535 1.01710 D20 2.11174 0.00006 0.00002 -0.00229 -0.00227 2.10947 D21 -1.02975 0.00006 0.00002 -0.00219 -0.00217 -1.03191 D22 -0.00069 0.00002 -0.00004 0.00061 0.00058 -0.00012 D23 3.14110 0.00001 -0.00003 0.00015 0.00012 3.14121 D24 3.14050 0.00004 -0.00006 0.00176 0.00170 -3.14099 D25 -0.00090 0.00003 -0.00005 0.00129 0.00124 0.00034 D26 -0.00018 0.00000 0.00000 -0.00014 -0.00014 -0.00033 D27 3.14143 0.00000 0.00000 -0.00013 -0.00014 3.14129 D28 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14148 D29 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.011016 0.001800 NO RMS Displacement 0.003935 0.001200 NO Predicted change in Energy=-1.094678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004970 0.006533 -0.005316 2 1 0 0.016044 -0.008118 1.080247 3 1 0 1.025250 -0.007522 -0.348208 4 6 0 -0.719228 -1.263939 -0.510524 5 1 0 -1.749452 -1.249926 -0.167693 6 1 0 -0.740183 -1.249246 -1.596104 7 6 0 -0.681967 1.281036 -0.483254 8 1 0 -1.551089 1.149660 -1.104638 9 6 0 -0.042100 -2.538442 -0.032772 10 1 0 0.834677 -2.407067 0.577764 11 6 0 -0.277100 2.498455 -0.189606 12 1 0 0.585386 2.678763 0.426540 13 1 0 -0.790774 3.367923 -0.553052 14 6 0 -0.454860 -3.755859 -0.315228 15 1 0 -1.324866 -3.936163 -0.920710 16 1 0 0.059656 -4.625326 0.047025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085865 0.000000 3 H 1.085875 1.748994 0.000000 4 C 1.542562 2.155983 2.155953 0.000000 5 H 2.155985 2.493274 3.045509 1.085860 0.000000 6 H 2.155951 3.045510 2.493166 1.085881 1.748994 7 C 1.520233 2.143286 2.143178 2.545395 2.764936 8 H 2.214889 2.927470 2.923830 2.621150 2.583646 9 C 2.545394 2.764911 2.764831 1.520233 2.143252 10 H 2.621155 2.584106 2.579061 2.214889 2.927866 11 C 2.513502 2.825132 2.828638 3.801852 4.027240 12 H 2.770529 2.823263 2.830166 4.257347 4.608598 13 H 3.495203 3.836180 3.838429 4.632610 4.732029 14 C 3.801847 4.026743 4.030117 2.513502 2.824435 15 H 4.257338 4.607755 4.613569 2.770529 2.821910 16 H 4.632606 4.731602 4.734205 3.495203 3.835662 6 7 8 9 10 6 H 0.000000 7 C 2.764806 0.000000 8 H 2.579508 1.076453 0.000000 9 C 2.143211 3.898818 4.126505 0.000000 10 H 2.923429 4.126509 4.601376 1.076453 0.000000 11 C 4.029634 1.316152 2.068715 5.044815 5.088129 12 H 4.612751 2.094647 3.040919 5.274840 5.094181 13 H 4.733790 2.090887 2.408945 5.976317 6.105026 14 C 2.829339 5.044811 5.088124 1.316152 2.068715 15 H 2.831525 5.274832 5.094174 2.094647 3.040919 16 H 3.838950 5.976313 6.105023 2.090887 2.408945 11 12 13 14 15 11 C 0.000000 12 H 1.075187 0.000000 13 H 1.073279 1.824379 0.000000 14 C 6.258101 6.560235 7.135662 0.000000 15 H 6.560232 7.015796 7.332810 1.075187 0.000000 16 H 7.135661 7.332812 8.060730 1.073279 1.824379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634232 -0.438887 0.001850 2 1 0 -0.618176 -1.081950 -0.872973 3 1 0 -0.618636 -1.082866 0.876021 4 6 0 0.634234 0.438889 0.002688 5 1 0 0.618680 1.082906 -0.871435 6 1 0 0.618136 1.081913 0.877559 7 6 0 -1.910629 0.386896 0.002085 8 1 0 -1.781699 1.455580 0.008636 9 6 0 1.910631 -0.386895 0.002679 10 1 0 1.781702 -1.455578 0.009406 11 6 0 -3.126901 -0.115994 -0.004297 12 1 0 -3.304782 -1.176348 -0.010391 13 1 0 -3.997807 0.511262 -0.003465 14 6 0 3.126898 0.115991 -0.004632 15 1 0 3.304776 1.176340 -0.011588 16 1 0 3.997804 -0.511266 -0.004005 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1202795 1.2724072 1.2179458 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 211.0517384996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685396089 A.U. after 9 cycles Convg = 0.8105D-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 0.000059698 0.000161123 0.000085122 2 1 -0.000032936 0.000046814 0.000008882 3 1 0.000007302 0.000029645 -0.000065176 4 6 -0.000099080 -0.000161274 -0.000029146 5 1 -0.000001529 -0.000046011 0.000028761 6 1 0.000065335 -0.000030502 -0.000026513 7 6 0.000141118 -0.000084784 0.000053758 8 1 -0.000032375 0.000057174 -0.000008933 9 6 -0.000122666 0.000085381 -0.000079438 10 1 0.000040975 -0.000057218 -0.000003615 11 6 0.000007429 -0.000216544 0.000008170 12 1 -0.000006029 -0.000009797 0.000030313 13 1 -0.000040510 -0.000081160 -0.000036912 14 6 -0.000020427 0.000216297 0.000010107 15 1 -0.000014594 0.000009717 -0.000001238 16 1 0.000048288 0.000081137 0.000025858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216544 RMS 0.000075510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000326778 RMS 0.000088181 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 8.78D-01 RLast= 1.93D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00224 0.00237 0.00237 0.01250 0.01253 Eigenvalues --- 0.02680 0.02681 0.02681 0.02692 0.03965 Eigenvalues --- 0.03965 0.05319 0.05320 0.09161 0.09237 Eigenvalues --- 0.12747 0.12747 0.14038 0.15534 0.16000 Eigenvalues --- 0.16000 0.16000 0.16332 0.19923 0.21962 Eigenvalues --- 0.22000 0.24288 0.28519 0.28821 0.32391 Eigenvalues --- 0.36994 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37295 0.38355 Eigenvalues --- 0.53930 0.633961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.48839285D-06. Quartic linear search produced a step of -0.10663. Iteration 1 RMS(Cart)= 0.00533239 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 0.00001 0.00005 -0.00008 -0.00002 2.05196 R2 2.05201 0.00003 0.00005 -0.00003 0.00002 2.05203 R3 2.91502 -0.00001 -0.00006 0.00009 0.00004 2.91506 R4 2.87282 -0.00033 -0.00002 -0.00100 -0.00102 2.87180 R5 2.05198 0.00001 0.00005 -0.00007 -0.00002 2.05196 R6 2.05202 0.00002 0.00005 -0.00003 0.00002 2.05204 R7 2.87282 -0.00033 -0.00002 -0.00100 -0.00102 2.87180 R8 2.03420 0.00002 0.00005 -0.00004 0.00001 2.03421 R9 2.48717 -0.00030 -0.00015 -0.00022 -0.00036 2.48680 R10 2.03420 0.00002 0.00005 -0.00004 0.00001 2.03421 R11 2.48717 -0.00030 -0.00015 -0.00022 -0.00036 2.48680 R12 2.03181 0.00001 0.00005 -0.00007 -0.00002 2.03179 R13 2.02820 -0.00003 -0.00005 0.00002 -0.00003 2.02818 R14 2.03181 0.00001 0.00005 -0.00007 -0.00002 2.03179 R15 2.02820 -0.00003 -0.00005 0.00002 -0.00003 2.02818 A1 1.87250 0.00001 0.00045 -0.00038 0.00007 1.87257 A2 1.90209 0.00005 0.00002 0.00025 0.00027 1.90236 A3 1.91158 0.00001 -0.00018 0.00016 -0.00002 1.91156 A4 1.90204 0.00005 0.00002 0.00022 0.00024 1.90228 A5 1.91142 0.00001 -0.00017 0.00015 -0.00002 1.91140 A6 1.96202 -0.00012 -0.00012 -0.00039 -0.00051 1.96151 A7 1.90210 0.00005 0.00002 0.00026 0.00028 1.90238 A8 1.90203 0.00005 0.00002 0.00021 0.00023 1.90226 A9 1.96202 -0.00012 -0.00012 -0.00039 -0.00051 1.96151 A10 1.87250 0.00001 0.00045 -0.00038 0.00007 1.87257 A11 1.91154 0.00001 -0.00017 0.00019 0.00002 1.91156 A12 1.91146 0.00001 -0.00017 0.00011 -0.00006 1.91140 A13 2.02496 0.00010 -0.00009 0.00067 0.00058 2.02554 A14 2.17528 -0.00008 -0.00032 0.00037 0.00004 2.17533 A15 2.08294 -0.00002 0.00041 -0.00103 -0.00062 2.08232 A16 2.02496 0.00010 -0.00009 0.00067 0.00058 2.02554 A17 2.17528 -0.00008 -0.00032 0.00037 0.00004 2.17533 A18 2.08294 -0.00002 0.00041 -0.00103 -0.00062 2.08232 A19 2.12908 0.00005 -0.00012 0.00051 0.00040 2.12948 A20 2.12534 -0.00012 -0.00012 -0.00040 -0.00052 2.12482 A21 2.02876 0.00007 0.00023 -0.00011 0.00012 2.02888 A22 2.12908 0.00005 -0.00012 0.00051 0.00040 2.12948 A23 2.12534 -0.00012 -0.00012 -0.00040 -0.00052 2.12482 A24 2.02876 0.00007 0.00023 -0.00011 0.00012 2.02888 D1 1.10339 -0.00007 -0.00056 0.00028 -0.00028 1.10311 D2 -3.14156 0.00000 0.00000 0.00008 0.00009 -3.14148 D3 -1.01916 -0.00004 -0.00028 0.00011 -0.00017 -1.01933 D4 -3.14156 0.00000 0.00000 0.00008 0.00008 -3.14148 D5 -1.10333 0.00007 0.00056 -0.00011 0.00045 -1.10288 D6 1.01908 0.00003 0.00028 -0.00009 0.00020 1.01927 D7 -1.01921 -0.00003 -0.00027 0.00016 -0.00010 -1.01931 D8 1.01903 0.00004 0.00029 -0.00003 0.00026 1.01929 D9 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D10 -2.12322 0.00000 0.00056 -0.00577 -0.00521 -2.12843 D11 1.01907 -0.00001 0.00044 -0.00642 -0.00598 1.01308 D12 2.11095 -0.00002 0.00022 -0.00549 -0.00527 2.10569 D13 -1.02994 -0.00003 0.00010 -0.00614 -0.00604 -1.03598 D14 -0.00605 -0.00001 0.00038 -0.00561 -0.00522 -0.01127 D15 3.13624 -0.00002 0.00027 -0.00626 -0.00599 3.13025 D16 -0.00755 -0.00002 0.00041 -0.00771 -0.00730 -0.01484 D17 3.13426 -0.00002 0.00040 -0.00750 -0.00710 3.12715 D18 -2.12471 -0.00001 0.00058 -0.00791 -0.00733 -2.13204 D19 1.01710 -0.00001 0.00057 -0.00771 -0.00713 1.00996 D20 2.10947 -0.00003 0.00024 -0.00763 -0.00739 2.10208 D21 -1.03191 -0.00003 0.00023 -0.00742 -0.00719 -1.03910 D22 -0.00012 -0.00002 -0.00006 -0.00023 -0.00029 -0.00041 D23 3.14121 0.00000 -0.00001 0.00030 0.00029 3.14151 D24 -3.14099 -0.00003 -0.00018 -0.00091 -0.00109 3.14111 D25 0.00034 -0.00001 -0.00013 -0.00037 -0.00051 -0.00017 D26 -0.00033 -0.00001 0.00002 -0.00034 -0.00032 -0.00065 D27 3.14129 -0.00001 0.00001 -0.00030 -0.00029 3.14101 D28 3.14148 -0.00001 0.00000 -0.00013 -0.00012 3.14136 D29 -0.00008 0.00000 0.00000 -0.00009 -0.00008 -0.00017 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.017910 0.001800 NO RMS Displacement 0.005333 0.001200 NO Predicted change in Energy=-1.384137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003324 0.006362 -0.007194 2 1 0 0.017321 -0.008304 1.078362 3 1 0 1.027004 -0.007535 -0.349806 4 6 0 -0.717767 -1.263771 -0.513051 5 1 0 -1.748109 -1.249914 -0.170601 6 1 0 -0.738255 -1.249065 -1.598649 7 6 0 -0.680115 1.280326 -0.485140 8 1 0 -1.546139 1.149482 -1.110955 9 6 0 -0.040853 -2.537734 -0.035280 10 1 0 0.839789 -2.406902 0.569795 11 6 0 -0.279408 2.497607 -0.186125 12 1 0 0.579174 2.678455 0.435275 13 1 0 -0.793446 3.366648 -0.550035 14 6 0 -0.457620 -3.755005 -0.311516 15 1 0 -1.331488 -3.935841 -0.911232 16 1 0 0.057662 -4.624049 0.050622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085852 0.000000 3 H 1.085887 1.749035 0.000000 4 C 1.542581 2.156188 2.156154 0.000000 5 H 2.156201 2.493641 3.045795 1.085849 0.000000 6 H 2.156142 3.045779 2.493420 1.085891 1.749036 7 C 1.519692 2.142784 2.142698 2.544528 2.764355 8 H 2.214789 2.928820 2.922174 2.620587 2.584987 9 C 2.544528 2.764344 2.764263 1.519691 2.142782 10 H 2.620610 2.586187 2.576368 2.214788 2.929850 11 C 2.512876 2.822511 2.830061 3.800922 4.025076 12 H 2.770409 2.819205 2.833981 4.257055 4.606019 13 H 3.494352 3.833970 3.839172 4.631185 4.729481 14 C 3.800905 4.024313 4.031018 2.512875 2.821471 15 H 4.257026 4.604706 4.616197 2.770408 2.817146 16 H 4.631174 4.728951 4.734149 3.494351 3.833345 6 7 8 9 10 6 H 0.000000 7 C 2.764254 0.000000 8 H 2.577508 1.076458 0.000000 9 C 2.142699 3.897257 4.125351 0.000000 10 H 2.921123 4.125366 4.600591 1.076458 0.000000 11 C 4.030300 1.315960 2.068178 5.043246 5.087065 12 H 4.614963 2.094692 3.040648 5.273944 5.093807 13 H 4.733650 2.090406 2.407697 5.974370 6.103717 14 C 2.831113 5.043234 5.087039 1.315960 2.068178 15 H 2.836059 5.273921 5.093768 2.094692 3.040648 16 H 3.839805 5.974362 6.103696 2.090406 2.407697 11 12 13 14 15 11 C 0.000000 12 H 1.075178 0.000000 13 H 1.073265 1.824427 0.000000 14 C 6.256408 6.559119 7.133556 0.000000 15 H 6.559109 7.015171 7.331187 1.075178 0.000000 16 H 7.133559 7.331201 8.058314 1.073265 1.824427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634094 -0.439101 0.004047 2 1 0 -0.618054 -1.081741 -0.871070 3 1 0 -0.618723 -1.083449 0.877964 4 6 0 0.634098 0.439104 0.005453 5 1 0 0.618767 1.083556 -0.868340 6 1 0 0.618019 1.081640 0.880694 7 6 0 -1.909889 0.386617 0.004492 8 1 0 -1.781408 1.455312 0.016596 9 6 0 1.909892 -0.386615 0.005222 10 1 0 1.781425 -1.455298 0.018493 11 6 0 -3.126062 -0.115873 -0.008768 12 1 0 -3.304564 -1.176053 -0.021552 13 1 0 -3.996494 0.512015 -0.007701 14 6 0 3.126053 0.115867 -0.009389 15 1 0 3.304543 1.176037 -0.023136 16 1 0 3.996489 -0.512016 -0.008292 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1178647 1.2731150 1.2186092 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 211.0901565583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685398667 A.U. after 9 cycles Convg = 0.4398D-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 -0.000009411 0.000042522 0.000051078 2 1 -0.000017491 0.000007721 0.000002974 3 1 0.000002486 -0.000019847 -0.000081660 4 6 -0.000052944 -0.000042975 0.000038318 5 1 0.000001967 -0.000010341 0.000009158 6 1 0.000084536 0.000022282 -0.000031500 7 6 -0.000036197 0.000009771 0.000024256 8 1 0.000013992 -0.000016619 -0.000057677 9 6 0.000006118 -0.000009381 0.000016834 10 1 0.000048554 0.000016819 -0.000030973 11 6 0.000010329 0.000059280 0.000063517 12 1 0.000012358 -0.000021238 0.000012485 13 1 -0.000005364 -0.000030052 -0.000028999 14 6 -0.000061402 -0.000059370 0.000008603 15 1 -0.000022025 0.000021343 0.000001565 16 1 0.000024494 0.000030086 0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084536 RMS 0.000034371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052396 RMS 0.000024538 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.86D+00 RLast= 2.26D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00005 0.00237 0.00237 0.01249 0.01318 Eigenvalues --- 0.02660 0.02681 0.02682 0.02733 0.03965 Eigenvalues --- 0.03969 0.05210 0.05320 0.09157 0.09394 Eigenvalues --- 0.12744 0.12744 0.14502 0.16000 0.16000 Eigenvalues --- 0.16000 0.16188 0.16973 0.20697 0.21962 Eigenvalues --- 0.22000 0.24615 0.28519 0.29176 0.36836 Eigenvalues --- 0.37170 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37368 0.49959 Eigenvalues --- 0.53930 1.730201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.68435809D-05. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.10916290 RMS(Int)= 0.00521074 Iteration 2 RMS(Cart)= 0.00738652 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00002178 RMS(Int)= 0.00001326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05196 0.00000 -0.00005 -0.00055 -0.00060 2.05137 R2 2.05203 0.00003 0.00004 0.00032 0.00037 2.05240 R3 2.91506 0.00001 0.00007 0.00072 0.00079 2.91584 R4 2.87180 0.00000 -0.00204 -0.01544 -0.01749 2.85432 R5 2.05196 0.00000 -0.00004 -0.00049 -0.00053 2.05142 R6 2.05204 0.00003 0.00004 0.00027 0.00031 2.05234 R7 2.87180 0.00000 -0.00205 -0.01546 -0.01751 2.85429 R8 2.03421 0.00002 0.00002 0.00013 0.00015 2.03436 R9 2.48680 0.00002 -0.00073 -0.00472 -0.00545 2.48135 R10 2.03421 0.00002 0.00002 0.00013 0.00015 2.03436 R11 2.48680 0.00002 -0.00073 -0.00472 -0.00544 2.48136 R12 2.03179 0.00001 -0.00004 -0.00036 -0.00040 2.03139 R13 2.02818 -0.00001 -0.00005 -0.00028 -0.00034 2.02784 R14 2.03179 0.00001 -0.00004 -0.00036 -0.00040 2.03139 R15 2.02818 -0.00001 -0.00005 -0.00028 -0.00034 2.02784 A1 1.87257 0.00004 0.00013 0.00007 0.00018 1.87275 A2 1.90236 -0.00002 0.00054 0.00368 0.00421 1.90657 A3 1.91156 -0.00001 -0.00004 0.00041 0.00038 1.91193 A4 1.90228 -0.00003 0.00048 0.00296 0.00343 1.90571 A5 1.91140 -0.00002 -0.00003 0.00018 0.00015 1.91156 A6 1.96151 0.00005 -0.00102 -0.00696 -0.00798 1.95353 A7 1.90238 -0.00002 0.00057 0.00388 0.00444 1.90682 A8 1.90226 -0.00003 0.00046 0.00277 0.00321 1.90547 A9 1.96151 0.00005 -0.00102 -0.00696 -0.00798 1.95353 A10 1.87257 0.00004 0.00013 0.00007 0.00019 1.87276 A11 1.91156 -0.00001 0.00004 0.00107 0.00112 1.91268 A12 1.91140 -0.00002 -0.00012 -0.00049 -0.00061 1.91080 A13 2.02554 0.00000 0.00115 0.00890 0.01004 2.03558 A14 2.17533 -0.00003 0.00009 0.00171 0.00179 2.17711 A15 2.08232 0.00003 -0.00124 -0.01062 -0.01187 2.07045 A16 2.02554 0.00000 0.00115 0.00889 0.01004 2.03558 A17 2.17533 -0.00003 0.00009 0.00172 0.00180 2.17712 A18 2.08232 0.00003 -0.00124 -0.01061 -0.01185 2.07047 A19 2.12948 -0.00001 0.00079 0.00643 0.00721 2.13669 A20 2.12482 -0.00003 -0.00103 -0.00768 -0.00872 2.11611 A21 2.02888 0.00004 0.00024 0.00124 0.00148 2.03036 A22 2.12948 -0.00001 0.00079 0.00643 0.00722 2.13670 A23 2.12482 -0.00003 -0.00103 -0.00767 -0.00870 2.11612 A24 2.02888 0.00004 0.00024 0.00124 0.00148 2.03037 D1 1.10311 -0.00001 -0.00056 -0.00236 -0.00293 1.10018 D2 -3.14148 0.00000 0.00017 0.00144 0.00161 -3.13986 D3 -1.01933 -0.00001 -0.00033 -0.00183 -0.00217 -1.02149 D4 -3.14148 0.00000 0.00017 0.00143 0.00160 -3.13988 D5 -1.10288 0.00002 0.00090 0.00523 0.00614 -1.09673 D6 1.01927 0.00000 0.00040 0.00196 0.00236 1.02164 D7 -1.01931 -0.00001 -0.00021 -0.00086 -0.00107 -1.02038 D8 1.01929 0.00001 0.00052 0.00294 0.00347 1.02276 D9 3.14144 -0.00001 0.00002 -0.00033 -0.00031 3.14113 D10 -2.12843 -0.00002 -0.01042 -0.10155 -0.11195 -2.24039 D11 1.01308 -0.00001 -0.01197 -0.10975 -0.12174 0.89134 D12 2.10569 -0.00005 -0.01053 -0.10198 -0.11248 1.99320 D13 -1.03598 -0.00003 -0.01208 -0.11018 -0.12227 -1.15826 D14 -0.01127 -0.00003 -0.01044 -0.10123 -0.11165 -0.12292 D15 3.13025 -0.00002 -0.01199 -0.10943 -0.12144 3.00881 D16 -0.01484 -0.00003 -0.01460 -0.13726 -0.15187 -0.16671 D17 3.12715 -0.00003 -0.01420 -0.13332 -0.14751 2.97964 D18 -2.13204 -0.00003 -0.01466 -0.13829 -0.15297 -2.28501 D19 1.00996 -0.00002 -0.01427 -0.13435 -0.14862 0.86135 D20 2.10208 -0.00005 -0.01478 -0.13872 -0.15350 1.94858 D21 -1.03910 -0.00005 -0.01438 -0.13478 -0.14914 -1.18825 D22 -0.00041 -0.00001 -0.00058 -0.00581 -0.00643 -0.00683 D23 3.14151 -0.00003 0.00058 0.00139 0.00194 -3.13974 D24 3.14111 0.00001 -0.00217 -0.01426 -0.01640 3.12471 D25 -0.00017 -0.00001 -0.00101 -0.00705 -0.00803 -0.00819 D26 -0.00065 -0.00001 -0.00065 -0.00644 -0.00707 -0.00773 D27 3.14101 -0.00001 -0.00057 -0.00574 -0.00630 3.13471 D28 3.14136 -0.00001 -0.00024 -0.00239 -0.00264 3.13872 D29 -0.00017 -0.00001 -0.00017 -0.00168 -0.00187 -0.00204 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.384153 0.001800 NO RMS Displacement 0.109556 0.001200 NO Predicted change in Energy=-4.453345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029338 0.002667 -0.044297 2 1 0 0.042901 -0.014946 1.041012 3 1 0 1.062014 -0.009573 -0.380459 4 6 0 -0.688315 -1.260409 -0.564350 5 1 0 -1.721159 -1.248362 -0.230369 6 1 0 -0.699754 -1.242609 -1.650197 7 6 0 -0.641663 1.269211 -0.520794 8 1 0 -1.436901 1.153840 -1.237187 9 6 0 -0.016938 -2.526938 -0.088379 10 1 0 0.936230 -2.413934 0.399098 11 6 0 -0.329837 2.478906 -0.116358 12 1 0 0.442847 2.663209 0.607898 13 1 0 -0.845856 3.341613 -0.491826 14 6 0 -0.510205 -3.735197 -0.233202 15 1 0 -1.457160 -3.918078 -0.707947 16 1 0 0.018883 -4.598642 0.121827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.086082 1.749057 0.000000 4 C 1.542997 2.159408 2.159179 0.000000 5 H 2.159614 2.499927 3.050110 1.085567 0.000000 6 H 2.158982 3.049804 2.497286 1.086054 1.749061 7 C 1.510439 2.134696 2.134829 2.530425 2.754602 8 H 2.213152 2.957375 2.886535 2.615662 2.620126 9 C 2.530412 2.754853 2.754374 1.510427 2.135248 10 H 2.618972 2.639173 2.530708 2.213142 2.969259 11 C 2.503190 2.774479 2.863481 3.783078 3.980113 12 H 2.770349 2.742272 2.916158 4.248349 4.548186 13 H 3.480633 3.795519 3.857825 4.605288 4.679998 14 C 3.781325 3.971123 4.046459 2.503190 2.766002 15 H 4.245274 4.532492 4.661534 2.770370 2.724915 16 H 4.604318 4.675013 4.732860 3.480627 3.791591 6 7 8 9 10 6 H 0.000000 7 C 2.754663 0.000000 8 H 2.541050 1.076537 0.000000 9 C 2.134247 3.871435 4.109036 0.000000 10 H 2.871943 4.111144 4.586741 1.076538 0.000000 11 C 4.042175 1.313075 2.058554 5.015691 5.080207 12 H 4.654025 2.096029 3.035784 5.256789 5.105331 13 H 4.730566 2.082638 2.385633 5.940519 6.090640 14 C 2.873465 5.014389 5.076361 1.313079 2.058570 15 H 2.935921 5.254334 5.099496 2.096037 3.035838 16 H 3.862572 5.939779 6.087468 2.082649 2.385655 11 12 13 14 15 11 C 0.000000 12 H 1.074967 0.000000 13 H 1.073087 1.824933 0.000000 14 C 6.217818 6.523447 7.089484 0.000000 15 H 6.522441 6.975300 7.288587 1.074967 0.000000 16 H 7.090135 7.290438 8.010742 1.073087 1.824937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630568 -0.444121 0.047950 2 1 0 -0.611699 -1.078532 -0.832706 3 1 0 -0.617376 -1.096391 0.916250 4 6 0 0.630983 0.444214 0.061737 5 1 0 0.617980 1.097875 -0.804873 6 1 0 0.611929 1.077195 0.944055 7 6 0 -1.898523 0.376669 0.052392 8 1 0 -1.785000 1.439314 0.182124 9 6 0 1.898923 -0.376581 0.057943 10 1 0 1.787709 -1.437030 0.206310 11 6 0 -3.107351 -0.112955 -0.099823 12 1 0 -3.289826 -1.161771 -0.248959 13 1 0 -3.971153 0.523633 -0.088995 14 6 0 3.106376 0.112464 -0.106576 15 1 0 3.287489 1.160635 -0.261784 16 1 0 3.970910 -0.523081 -0.093165 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7366821 1.2859481 1.2328528 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 211.7365559731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685501022 A.U. after 12 cycles Convg = 0.3165D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890905 -0.002044941 -0.000256558 2 1 0.000234279 -0.000522858 -0.000042022 3 1 -0.000037185 -0.000770717 -0.000507508 4 6 0.000491578 0.001982696 0.001014443 5 1 0.000014455 0.000425051 -0.000279034 6 1 0.000555521 0.000830314 -0.000212806 7 6 -0.002766511 0.001994383 -0.000922762 8 1 0.000890778 -0.001360722 -0.000886240 9 6 0.002232815 -0.002002669 0.001280890 10 1 0.000268164 0.001433298 -0.000668078 11 6 -0.000253257 0.004304527 0.001225081 12 1 0.000338216 -0.000260110 -0.000188625 13 1 0.000484069 0.000780746 0.000236155 14 6 -0.000974489 -0.004318220 0.000441942 15 1 -0.000147187 0.000302386 0.000040959 16 1 -0.000440341 -0.000773163 -0.000275837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004318220 RMS 0.001321587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005327081 RMS 0.001467940 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 2.30D+00 RLast= 4.70D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.11491 0.00194 0.00237 0.00239 0.01235 Eigenvalues --- 0.01327 0.02662 0.02681 0.02692 0.02744 Eigenvalues --- 0.04010 0.04013 0.05319 0.06649 0.09095 Eigenvalues --- 0.09453 0.12693 0.12697 0.13466 0.15054 Eigenvalues --- 0.16000 0.16000 0.16004 0.16999 0.20083 Eigenvalues --- 0.21951 0.22001 0.24622 0.28511 0.29051 Eigenvalues --- 0.36986 0.37082 0.37203 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37310 Eigenvalues --- 0.53930 0.547131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15789167D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.19525923 RMS(Int)= 0.00442309 Iteration 2 RMS(Cart)= 0.00706307 RMS(Int)= 0.00166906 Iteration 3 RMS(Cart)= 0.00001814 RMS(Int)= 0.00166902 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00166902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 -0.00003 0.00000 -0.02559 -0.02559 2.02578 R2 2.05240 0.00013 0.00000 -0.01966 -0.01966 2.03274 R3 2.91584 0.00035 0.00000 0.07066 0.07066 2.98650 R4 2.85432 0.00533 0.00000 0.22940 0.22940 3.08371 R5 2.05142 -0.00009 0.00000 -0.02751 -0.02751 2.02392 R6 2.05234 0.00022 0.00000 -0.01546 -0.01546 2.03688 R7 2.85429 0.00517 0.00000 0.21224 0.21224 3.06653 R8 2.03436 0.00008 0.00000 -0.02573 -0.02573 2.00863 R9 2.48135 0.00497 0.00000 0.14785 0.14785 2.62920 R10 2.03436 0.00009 0.00000 -0.02505 -0.02505 2.00931 R11 2.48136 0.00497 0.00000 0.14785 0.14785 2.62921 R12 2.03139 0.00007 0.00000 -0.02280 -0.02280 2.00859 R13 2.02784 0.00031 0.00000 0.02728 0.02728 2.05512 R14 2.03139 0.00006 0.00000 -0.02380 -0.02380 2.00759 R15 2.02784 0.00031 0.00000 0.02741 0.02741 2.05525 A1 1.87275 0.00049 0.00000 -0.04614 -0.05043 1.82232 A2 1.90657 -0.00119 0.00000 -0.05968 -0.06407 1.84250 A3 1.91193 -0.00037 0.00000 0.01220 0.01295 1.92488 A4 1.90571 -0.00123 0.00000 -0.06292 -0.06624 1.83947 A5 1.91156 -0.00048 0.00000 0.00040 0.00194 1.91349 A6 1.95353 0.00270 0.00000 0.14764 0.14653 2.10007 A7 1.90682 -0.00116 0.00000 -0.05489 -0.05862 1.84820 A8 1.90547 -0.00124 0.00000 -0.06309 -0.06646 1.83901 A9 1.95353 0.00270 0.00000 0.14696 0.14595 2.09948 A10 1.87276 0.00050 0.00000 -0.04345 -0.04742 1.82534 A11 1.91268 -0.00043 0.00000 0.00268 0.00335 1.91603 A12 1.91080 -0.00045 0.00000 0.00347 0.00481 1.91561 A13 2.03558 -0.00173 0.00000 -0.06068 -0.06086 1.97472 A14 2.17711 0.00052 0.00000 0.10134 0.10116 2.27827 A15 2.07045 0.00122 0.00000 -0.04035 -0.04054 2.02991 A16 2.03558 -0.00178 0.00000 -0.06887 -0.06887 1.96671 A17 2.17712 0.00053 0.00000 0.10368 0.10368 2.28080 A18 2.07047 0.00125 0.00000 -0.03481 -0.03481 2.03566 A19 2.13669 -0.00100 0.00000 -0.05157 -0.05172 2.08497 A20 2.11611 0.00138 0.00000 0.10690 0.10676 2.22287 A21 2.03036 -0.00038 0.00000 -0.05510 -0.05524 1.97512 A22 2.13670 -0.00101 0.00000 -0.05262 -0.05262 2.08407 A23 2.11612 0.00139 0.00000 0.10725 0.10725 2.22337 A24 2.03037 -0.00038 0.00000 -0.05463 -0.05463 1.97573 D1 1.10018 0.00082 0.00000 0.12694 0.12239 1.22257 D2 -3.13986 0.00005 0.00000 0.00751 0.00738 -3.13248 D3 -1.02149 0.00040 0.00000 0.06468 0.06209 -0.95940 D4 -3.13988 0.00003 0.00000 0.00165 0.00196 -3.13792 D5 -1.09673 -0.00074 0.00000 -0.11779 -0.11306 -1.20979 D6 1.02164 -0.00039 0.00000 -0.06061 -0.05834 0.96329 D7 -1.02038 0.00034 0.00000 0.05563 0.05349 -0.96689 D8 1.02276 -0.00043 0.00000 -0.06380 -0.06152 0.96124 D9 3.14113 -0.00008 0.00000 -0.00662 -0.00681 3.13432 D10 -2.24039 -0.00050 0.00000 -0.08443 -0.08648 -2.32687 D11 0.89134 -0.00008 0.00000 -0.04780 -0.04996 0.84138 D12 1.99320 -0.00059 0.00000 -0.03589 -0.03410 1.95910 D13 -1.15826 -0.00017 0.00000 0.00074 0.00242 -1.15584 D14 -0.12292 -0.00048 0.00000 -0.05396 -0.05353 -0.17645 D15 3.00881 -0.00007 0.00000 -0.01733 -0.01702 2.99179 D16 -0.16671 -0.00037 0.00000 -0.04441 -0.04443 -0.21114 D17 2.97964 -0.00034 0.00000 -0.04386 -0.04388 2.93577 D18 -2.28501 -0.00039 0.00000 -0.07413 -0.07585 -2.36086 D19 0.86135 -0.00035 0.00000 -0.07358 -0.07530 0.78604 D20 1.94858 -0.00047 0.00000 -0.02509 -0.02334 1.92524 D21 -1.18825 -0.00044 0.00000 -0.02454 -0.02279 -1.21104 D22 -0.00683 0.00010 0.00000 0.01417 0.01408 0.00725 D23 -3.13974 -0.00038 0.00000 -0.01938 -0.01946 3.12399 D24 3.12471 0.00050 0.00000 0.05139 0.05147 -3.10701 D25 -0.00819 0.00002 0.00000 0.01784 0.01793 0.00973 D26 -0.00773 -0.00013 0.00000 -0.01128 -0.01128 -0.01901 D27 3.13471 -0.00011 0.00000 -0.00776 -0.00776 3.12695 D28 3.13872 -0.00009 0.00000 -0.01065 -0.01065 3.12807 D29 -0.00204 -0.00007 0.00000 -0.00712 -0.00712 -0.00916 Item Value Threshold Converged? Maximum Force 0.005327 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.664319 0.001800 NO RMS Displacement 0.201258 0.001200 NO Predicted change in Energy=-2.683905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006917 0.048435 -0.066110 2 1 0 0.032088 -0.013829 1.003365 3 1 0 1.022456 0.001319 -0.374746 4 6 0 -0.651739 -1.311953 -0.546923 5 1 0 -1.679009 -1.271899 -0.246634 6 1 0 -0.680792 -1.249828 -1.622609 7 6 0 -0.652746 1.474499 -0.526675 8 1 0 -1.394524 1.372935 -1.281160 9 6 0 -0.002862 -2.729530 -0.096683 10 1 0 0.958591 -2.618967 0.343719 11 6 0 -0.367365 2.771964 -0.113278 12 1 0 0.388723 2.933856 0.616022 13 1 0 -0.823190 3.693155 -0.468720 14 6 0 -0.495543 -4.026476 -0.201396 15 1 0 -1.457322 -4.186680 -0.623232 16 1 0 -0.005427 -4.946241 0.109531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071996 0.000000 3 H 1.075679 1.697129 0.000000 4 C 1.580389 2.134511 2.134773 0.000000 5 H 2.138168 2.464364 2.989216 1.071010 0.000000 6 H 2.135950 2.988583 2.454300 1.077870 1.700068 7 C 1.631831 2.241682 2.235988 2.786525 2.945223 8 H 2.270705 3.029420 2.923134 2.880878 2.854176 9 C 2.778135 2.930248 2.930210 1.622739 2.226352 10 H 2.866216 2.842584 2.717751 2.257143 3.019941 11 C 2.747683 3.027722 3.110698 4.116709 4.253354 12 H 2.991236 2.994340 3.159590 4.523482 4.765298 13 H 3.756646 4.079249 4.128546 5.008654 5.043165 14 C 4.106331 4.222698 4.307843 2.740881 2.998389 15 H 4.511126 4.719835 4.873437 2.986444 2.947359 16 H 4.997763 5.012887 5.076359 3.749227 4.053212 6 7 8 9 10 6 H 0.000000 7 C 2.936633 0.000000 8 H 2.739505 1.062919 0.000000 9 C 2.231044 4.275640 4.491094 0.000000 10 H 2.903199 4.484468 4.910465 1.063282 0.000000 11 C 4.307102 1.391314 2.091957 5.513581 5.570381 12 H 4.864005 2.126062 3.035744 5.721470 5.588626 13 H 5.077876 2.225949 2.523866 6.485540 6.608910 14 C 3.124730 5.512825 5.579221 1.391320 2.095886 15 H 3.197945 5.718882 5.598762 2.125087 3.037985 16 H 4.137620 6.484572 6.617825 2.226284 2.529897 11 12 13 14 15 11 C 0.000000 12 H 1.062901 0.000000 13 H 1.087524 1.794975 0.000000 14 C 6.800220 7.063733 7.731205 0.000000 15 H 7.061925 7.459602 7.906820 1.062370 0.000000 16 H 7.729899 7.906188 8.697257 1.087592 1.794958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672665 0.409137 0.047913 2 1 0 0.603901 1.053692 -0.805899 3 1 0 0.617423 1.074841 0.891045 4 6 0 -0.678682 -0.409987 0.070891 5 1 0 -0.630474 -1.078834 -0.764203 6 1 0 -0.610117 -1.049954 0.935497 7 6 0 2.107488 -0.368094 0.056009 8 1 0 2.017388 -1.409528 0.248611 9 6 0 -2.104989 0.363915 0.073008 10 1 0 -2.006202 1.405284 0.263695 11 6 0 3.399760 0.117227 -0.117927 12 1 0 3.550192 1.156615 -0.281642 13 1 0 4.327313 -0.449713 -0.087398 14 6 0 -3.396518 -0.114196 -0.124818 15 1 0 -3.545047 -1.145739 -0.330943 16 1 0 -4.322719 0.455323 -0.099213 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9617253 1.0726878 1.0387470 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 200.3197304221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.639712096 A.U. after 13 cycles Convg = 0.3023D-08 -V/T = 2.0053 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013403158 0.007681857 0.010705303 2 1 -0.002763678 0.008708501 0.011117805 3 1 0.007406752 0.008594167 -0.005821731 4 6 -0.015725459 -0.006791341 -0.011146945 5 1 -0.010471241 -0.007445365 0.005508632 6 1 0.003134153 -0.008558728 -0.007386348 7 6 0.013818547 0.032398878 0.017795268 8 1 -0.008486711 -0.002652115 -0.007299829 9 6 -0.020405934 -0.033182140 -0.003543333 10 1 0.010537950 0.001213773 0.003761405 11 6 -0.003632180 -0.075658196 -0.013348368 12 1 0.006634595 0.000362392 0.008558994 13 1 -0.003277836 -0.017965335 -0.004977009 14 6 0.013947542 0.075870233 -0.000014373 15 1 -0.010008892 -0.000586135 -0.004856499 16 1 0.005889234 0.018009555 0.000947026 ------------------------------------------------------------------- Cartesian Forces: Max 0.075870233 RMS 0.019173594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090150406 RMS 0.021703103 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 Trust test=-1.71D+00 RLast= 6.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00079 0.00237 0.00237 0.01251 0.01313 Eigenvalues --- 0.02662 0.02681 0.02690 0.02729 0.03131 Eigenvalues --- 0.03137 0.05176 0.05320 0.10309 0.10404 Eigenvalues --- 0.13505 0.13562 0.13651 0.14728 0.15999 Eigenvalues --- 0.16000 0.16000 0.16288 0.20195 0.22001 Eigenvalues --- 0.22016 0.24592 0.28078 0.28625 0.29905 Eigenvalues --- 0.37081 0.37204 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37312 0.37862 Eigenvalues --- 0.53930 0.645841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.59278812D-04. Quartic linear search produced a step of -0.94944. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.19365491 RMS(Int)= 0.00374271 Iteration 2 RMS(Cart)= 0.00647711 RMS(Int)= 0.00011825 Iteration 3 RMS(Cart)= 0.00001914 RMS(Int)= 0.00011800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02578 0.01049 0.02429 0.00041 0.02470 2.05048 R2 2.03274 0.00838 0.01867 0.00130 0.01996 2.05270 R3 2.98650 -0.01865 -0.06709 0.00116 -0.06593 2.92058 R4 3.08371 -0.05771 -0.21780 0.00457 -0.21323 2.87048 R5 2.02392 0.01131 0.02612 0.00034 0.02646 2.05037 R6 2.03688 0.00679 0.01468 0.00148 0.01616 2.05304 R7 3.06653 -0.05462 -0.20151 0.00356 -0.19794 2.86859 R8 2.00863 0.01136 0.02443 0.00099 0.02542 2.03405 R9 2.62920 -0.08993 -0.14038 0.00163 -0.13875 2.49045 R10 2.00931 0.01121 0.02378 0.00103 0.02482 2.03413 R11 2.62921 -0.09015 -0.14038 0.00162 -0.13876 2.49046 R12 2.00859 0.01065 0.02165 0.00061 0.02226 2.03085 R13 2.05512 -0.01222 -0.02590 -0.00037 -0.02628 2.02885 R14 2.00759 0.01108 0.02260 0.00057 0.02317 2.03076 R15 2.05525 -0.01231 -0.02602 -0.00037 -0.02639 2.02886 A1 1.82232 -0.00241 0.04788 0.01240 0.06030 1.88262 A2 1.84250 0.01811 0.06083 0.00026 0.06086 1.90336 A3 1.92488 0.00459 -0.01229 -0.00409 -0.01647 1.90841 A4 1.83947 0.01775 0.06289 -0.00071 0.06180 1.90127 A5 1.91349 0.00444 -0.00184 -0.00505 -0.00712 1.90637 A6 2.10007 -0.03786 -0.13912 -0.00041 -0.13985 1.96022 A7 1.84820 0.01690 0.05566 0.00052 0.05596 1.90416 A8 1.83901 0.01805 0.06310 -0.00084 0.06184 1.90084 A9 2.09948 -0.03811 -0.13857 -0.00045 -0.13934 1.96014 A10 1.82534 -0.00276 0.04502 0.01243 0.05746 1.88280 A11 1.91603 0.00605 -0.00318 -0.00390 -0.00712 1.90890 A12 1.91561 0.00428 -0.00457 -0.00538 -0.01020 1.90541 A13 1.97472 0.01214 0.05778 -0.00365 0.05412 2.02884 A14 2.27827 -0.02731 -0.09604 -0.00373 -0.09978 2.17849 A15 2.02991 0.01517 0.03849 0.00743 0.04590 2.07581 A16 1.96671 0.01367 0.06538 -0.00403 0.06135 2.02807 A17 2.28080 -0.02762 -0.09843 -0.00361 -0.10204 2.17876 A18 2.03566 0.01395 0.03305 0.00762 0.04067 2.07633 A19 2.08497 0.00838 0.04910 -0.00214 0.04696 2.13193 A20 2.22287 -0.01904 -0.10136 -0.00175 -0.10311 2.11976 A21 1.97512 0.01068 0.05245 0.00391 0.05635 2.03147 A22 2.08407 0.00838 0.04996 -0.00221 0.04775 2.13182 A23 2.22337 -0.01903 -0.10182 -0.00172 -0.10355 2.11982 A24 1.97573 0.01065 0.05187 0.00393 0.05580 2.03154 D1 1.22257 -0.01118 -0.11621 -0.01291 -0.12915 1.09342 D2 -3.13248 -0.00017 -0.00701 0.00081 -0.00622 -3.13870 D3 -0.95940 -0.00612 -0.05895 -0.00766 -0.06658 -1.02599 D4 -3.13792 0.00037 -0.00186 0.00069 -0.00121 -3.13913 D5 -1.20979 0.01138 0.10734 0.01440 0.12172 -1.08807 D6 0.96329 0.00543 0.05539 0.00594 0.06136 1.02465 D7 -0.96689 -0.00542 -0.05079 -0.00718 -0.05797 -1.02486 D8 0.96124 0.00560 0.05841 0.00654 0.06496 1.02620 D9 3.13432 -0.00035 0.00646 -0.00192 0.00460 3.13892 D10 -2.32687 0.00106 0.08211 -0.06781 0.01414 -2.31272 D11 0.84138 0.00062 0.04744 -0.07035 -0.02298 0.81840 D12 1.95910 -0.00113 0.03238 -0.07759 -0.04510 1.91400 D13 -1.15584 -0.00157 -0.00229 -0.08013 -0.08223 -1.23807 D14 -0.17645 -0.00010 0.05083 -0.07163 -0.02089 -0.19734 D15 2.99179 -0.00054 0.01616 -0.07417 -0.05801 2.93378 D16 -0.21114 -0.00057 0.04218 -0.09706 -0.05493 -0.26607 D17 2.93577 -0.00038 0.04166 -0.09365 -0.05204 2.88372 D18 -2.36086 0.00082 0.07202 -0.09380 -0.02190 -2.38276 D19 0.78604 0.00102 0.07149 -0.09039 -0.01901 0.76704 D20 1.92524 -0.00162 0.02216 -0.10355 -0.08122 1.84402 D21 -1.21104 -0.00143 0.02164 -0.10014 -0.07833 -1.28937 D22 0.00725 -0.00115 -0.01337 -0.00622 -0.01953 -0.01228 D23 3.12399 0.00014 0.01847 -0.00468 0.01385 3.13784 D24 -3.10701 -0.00154 -0.04887 -0.00868 -0.05760 3.11858 D25 0.00973 -0.00025 -0.01702 -0.00714 -0.02422 -0.01449 D26 -0.01901 0.00017 0.01071 -0.00518 0.00554 -0.01346 D27 3.12695 -0.00014 0.00737 -0.00486 0.00251 3.12946 D28 3.12807 0.00038 0.01011 -0.00163 0.00847 3.13654 D29 -0.00916 0.00007 0.00676 -0.00132 0.00544 -0.00372 Item Value Threshold Converged? Maximum Force 0.090150 0.000450 NO RMS Force 0.021703 0.000300 NO Maximum Displacement 0.639308 0.001800 NO RMS Displacement 0.198790 0.001200 NO Predicted change in Energy=-3.573036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045314 0.003604 -0.067759 2 1 0 0.049150 -0.016913 1.017108 3 1 0 1.077837 -0.007651 -0.404942 4 6 0 -0.667877 -1.262566 -0.593827 5 1 0 -1.700399 -1.252804 -0.260582 6 1 0 -0.667795 -1.241084 -1.680039 7 6 0 -0.622680 1.281837 -0.544466 8 1 0 -1.363841 1.171929 -1.317239 9 6 0 0.001953 -2.539873 -0.120420 10 1 0 0.993914 -2.434562 0.284044 11 6 0 -0.365619 2.485802 -0.074120 12 1 0 0.348716 2.652450 0.711306 13 1 0 -0.868726 3.354848 -0.453990 14 6 0 -0.538561 -3.740309 -0.180756 15 1 0 -1.526655 -3.903527 -0.570448 16 1 0 -0.010307 -4.610421 0.160600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085068 0.000000 3 H 1.086243 1.755138 0.000000 4 C 1.545502 2.158910 2.158241 0.000000 5 H 2.159457 2.494162 3.047924 1.085011 0.000000 6 H 2.158059 3.047492 2.488867 1.086424 1.755353 7 C 1.518995 2.139304 2.138692 2.545284 2.768840 8 H 2.216281 2.976418 2.861029 2.633336 2.666294 9 C 2.544392 2.767946 2.765976 1.517992 2.138737 10 H 2.639746 2.697218 2.524210 2.214899 2.992071 11 C 2.515991 2.761593 2.900055 3.796277 3.974114 12 H 2.777657 2.703471 2.975528 4.250199 4.516022 13 H 3.495065 3.791490 3.885603 4.623896 4.686101 14 C 3.790853 3.955245 4.073787 2.515265 2.746620 15 H 4.241398 4.484336 4.689202 2.777179 2.674422 16 H 4.620007 4.673056 4.763337 3.494236 3.782512 6 7 8 9 10 6 H 0.000000 7 C 2.767073 0.000000 8 H 2.537466 1.076373 0.000000 9 C 2.137247 3.895568 4.132220 0.000000 10 H 2.836069 4.136596 4.596726 1.076414 0.000000 11 C 4.069394 1.317891 2.065927 5.039312 5.117283 12 H 4.680965 2.097415 3.039702 5.269937 5.145534 13 H 4.760899 2.089521 2.399057 5.968005 6.126286 14 C 2.917306 5.036002 5.109086 1.317893 2.066276 15 H 3.009557 5.263635 5.132685 2.097313 3.039948 16 H 3.895211 5.965804 6.119773 2.089567 2.399596 11 12 13 14 15 11 C 0.000000 12 H 1.074681 0.000000 13 H 1.073620 1.825772 0.000000 14 C 6.229425 6.515398 7.108088 0.000000 15 H 6.512900 6.938353 7.289063 1.074630 0.000000 16 H 7.108988 7.292562 8.034931 1.073625 1.825772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630702 -0.444904 0.073856 2 1 0 -0.607923 -1.069754 -0.812945 3 1 0 -0.617285 -1.097717 0.941945 4 6 0 0.632393 0.445412 0.096331 5 1 0 0.620460 1.100487 -0.768530 6 1 0 0.608656 1.067818 0.986479 7 6 0 -1.911768 0.371279 0.081500 8 1 0 -1.805518 1.421911 0.289978 9 6 0 1.912531 -0.370388 0.092444 10 1 0 1.810809 -1.415431 0.329523 11 6 0 -3.114037 -0.113109 -0.156732 12 1 0 -3.277074 -1.149205 -0.390960 13 1 0 -3.985261 0.513873 -0.133893 14 6 0 3.111336 0.111273 -0.167770 15 1 0 3.271006 1.144881 -0.414731 16 1 0 3.983615 -0.514239 -0.144635 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1962097 1.2753698 1.2269236 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 211.0591338888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686119594 A.U. after 12 cycles Convg = 0.6514D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001887421 0.000158973 -0.000584117 2 1 0.001394381 -0.000217207 -0.000021502 3 1 0.000117917 -0.000575066 0.000325785 4 6 0.001018278 0.000006471 0.001634592 5 1 -0.000428989 0.000183214 -0.001395638 6 1 -0.000274821 0.000655694 -0.000010290 7 6 -0.000954374 0.002519706 0.001637231 8 1 0.001129702 -0.000538645 -0.001297721 9 6 -0.000580531 -0.002800154 0.000278177 10 1 0.000512437 0.000565997 -0.000842846 11 6 -0.001359937 -0.002339826 -0.000556095 12 1 0.000498756 0.000020635 -0.000135343 13 1 0.000381060 0.000023651 0.000269726 14 6 0.001103336 0.002310760 0.000958098 15 1 -0.000286909 0.000049345 0.000022527 16 1 -0.000382886 -0.000023547 -0.000282587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800154 RMS 0.001034783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002341256 RMS 0.000599184 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 Trust test= 1.73D-01 RLast= 3.08D-01 DXMaxT set to 1.50D-01 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.304 Quartic linear search produced a step of 0.48724. Iteration 1 RMS(Cart)= 0.03411961 RMS(Int)= 0.00052806 Iteration 2 RMS(Cart)= 0.00071915 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05048 -0.00001 -0.00043 0.00000 -0.00043 2.05005 R2 2.05270 0.00002 0.00015 0.00000 0.00015 2.05285 R3 2.92058 -0.00121 0.00231 0.00000 0.00231 2.92288 R4 2.87048 -0.00010 0.00788 0.00000 0.00788 2.87836 R5 2.05037 -0.00002 -0.00051 0.00000 -0.00051 2.04986 R6 2.05304 0.00002 0.00034 0.00000 0.00034 2.05338 R7 2.86859 0.00012 0.00696 0.00000 0.00696 2.87555 R8 2.03405 0.00021 -0.00015 0.00000 -0.00015 2.03390 R9 2.49045 -0.00234 0.00443 0.00000 0.00443 2.49489 R10 2.03413 0.00021 -0.00011 0.00000 -0.00011 2.03401 R11 2.49046 -0.00234 0.00443 0.00000 0.00443 2.49489 R12 2.03085 0.00024 -0.00026 0.00000 -0.00026 2.03059 R13 2.02885 -0.00025 0.00049 0.00000 0.00049 2.02934 R14 2.03076 0.00025 -0.00031 0.00000 -0.00031 2.03045 R15 2.02886 -0.00026 0.00050 0.00000 0.00050 2.02935 A1 1.88262 -0.00055 0.00481 0.00000 0.00481 1.88743 A2 1.90336 0.00004 -0.00157 0.00000 -0.00156 1.90180 A3 1.90841 0.00054 -0.00172 0.00000 -0.00171 1.90670 A4 1.90127 0.00002 -0.00216 0.00000 -0.00216 1.89911 A5 1.90637 0.00037 -0.00253 0.00000 -0.00252 1.90385 A6 1.96022 -0.00042 0.00326 0.00000 0.00326 1.96348 A7 1.90416 0.00002 -0.00130 0.00000 -0.00129 1.90287 A8 1.90084 0.00001 -0.00225 0.00000 -0.00225 1.89859 A9 1.96014 -0.00042 0.00322 0.00000 0.00323 1.96337 A10 1.88280 -0.00055 0.00489 0.00000 0.00489 1.88769 A11 1.90890 0.00053 -0.00184 0.00000 -0.00184 1.90706 A12 1.90541 0.00040 -0.00262 0.00000 -0.00262 1.90280 A13 2.02884 -0.00040 -0.00329 0.00000 -0.00329 2.02555 A14 2.17849 -0.00064 0.00067 0.00000 0.00067 2.17916 A15 2.07581 0.00105 0.00261 0.00000 0.00261 2.07842 A16 2.02807 -0.00039 -0.00366 0.00000 -0.00366 2.02440 A17 2.17876 -0.00060 0.00080 0.00000 0.00080 2.17956 A18 2.07633 0.00099 0.00286 0.00000 0.00285 2.07919 A19 2.13193 -0.00035 -0.00232 0.00000 -0.00232 2.12961 A20 2.11976 0.00056 0.00178 0.00000 0.00178 2.12153 A21 2.03147 -0.00021 0.00054 0.00000 0.00054 2.03201 A22 2.13182 -0.00036 -0.00237 0.00000 -0.00237 2.12945 A23 2.11982 0.00057 0.00180 0.00000 0.00180 2.12163 A24 2.03154 -0.00021 0.00057 0.00000 0.00057 2.03211 D1 1.09342 0.00070 -0.00329 0.00000 -0.00329 1.09013 D2 -3.13870 0.00006 0.00057 0.00000 0.00057 -3.13814 D3 -1.02599 0.00029 -0.00219 0.00000 -0.00219 -1.02818 D4 -3.13913 0.00007 0.00036 0.00000 0.00036 -3.13876 D5 -1.08807 -0.00058 0.00422 0.00000 0.00422 -1.08384 D6 1.02465 -0.00034 0.00147 0.00000 0.00147 1.02612 D7 -1.02486 0.00027 -0.00218 0.00000 -0.00218 -1.02704 D8 1.02620 -0.00038 0.00168 0.00000 0.00168 1.02788 D9 3.13892 -0.00014 -0.00108 0.00000 -0.00108 3.13784 D10 -2.31272 -0.00081 -0.03524 0.00000 -0.03524 -2.34796 D11 0.81840 -0.00032 -0.03554 0.00000 -0.03554 0.78286 D12 1.91400 -0.00067 -0.03859 0.00000 -0.03859 1.87541 D13 -1.23807 -0.00018 -0.03889 0.00000 -0.03889 -1.27696 D14 -0.19734 -0.00067 -0.03626 0.00000 -0.03626 -0.23360 D15 2.93378 -0.00017 -0.03656 0.00000 -0.03656 2.89722 D16 -0.26607 -0.00057 -0.04841 0.00000 -0.04841 -0.31448 D17 2.88372 -0.00053 -0.04674 0.00000 -0.04674 2.83699 D18 -2.38276 -0.00068 -0.04763 0.00000 -0.04762 -2.43039 D19 0.76704 -0.00064 -0.04595 0.00000 -0.04595 0.72108 D20 1.84402 -0.00056 -0.05095 0.00000 -0.05095 1.79307 D21 -1.28937 -0.00051 -0.04927 0.00000 -0.04928 -1.33865 D22 -0.01228 0.00014 -0.00265 0.00000 -0.00265 -0.01493 D23 3.13784 -0.00033 -0.00273 0.00000 -0.00273 3.13511 D24 3.11858 0.00064 -0.00299 0.00000 -0.00299 3.11559 D25 -0.01449 0.00017 -0.00307 0.00000 -0.00307 -0.01756 D26 -0.01346 -0.00014 -0.00280 0.00000 -0.00280 -0.01627 D27 3.12946 -0.00012 -0.00256 0.00000 -0.00256 3.12690 D28 3.13654 -0.00009 -0.00106 0.00000 -0.00105 3.13549 D29 -0.00372 -0.00007 -0.00082 0.00000 -0.00081 -0.00453 Item Value Threshold Converged? Maximum Force 0.002341 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.129143 0.001800 NO RMS Displacement 0.034102 0.001200 NO Predicted change in Energy=-2.069055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053118 0.003811 -0.078946 2 1 0 0.052161 -0.018350 1.005666 3 1 0 1.085579 -0.007253 -0.416579 4 6 0 -0.658309 -1.263497 -0.608239 5 1 0 -1.690687 -1.254553 -0.275404 6 1 0 -0.652554 -1.239991 -1.694574 7 6 0 -0.612902 1.288089 -0.555467 8 1 0 -1.326285 1.182381 -1.354415 9 6 0 0.010276 -2.546396 -0.136366 10 1 0 1.018685 -2.446820 0.226588 11 6 0 -0.383709 2.487805 -0.054288 12 1 0 0.300750 2.644165 0.759165 13 1 0 -0.880033 3.360389 -0.435702 14 6 0 -0.551103 -3.741197 -0.154689 15 1 0 -1.556485 -3.892795 -0.502108 16 1 0 -0.024078 -4.615027 0.179827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084839 0.000000 3 H 1.086321 1.758083 0.000000 4 C 1.546722 2.158668 2.157783 0.000000 5 H 2.159382 2.491356 3.046857 1.084741 0.000000 6 H 2.157608 3.046363 2.484758 1.086604 1.758402 7 C 1.523164 2.141549 2.140570 2.552536 2.775804 8 H 2.217792 2.985273 2.848131 2.642970 2.689926 9 C 2.551213 2.774348 2.771650 1.521677 2.140436 10 H 2.651653 2.727379 2.523812 2.215739 3.002364 11 C 2.522232 2.755776 2.918112 3.801911 3.970180 12 H 2.781227 2.685433 3.004721 4.249637 4.498462 13 H 3.502094 3.789777 3.899360 4.632413 4.688341 14 C 3.794194 3.945876 4.085297 2.521151 2.737996 15 H 4.237149 4.457853 4.699496 2.780503 2.651363 16 H 4.626725 4.670895 4.776884 3.500864 3.778572 6 7 8 9 10 6 H 0.000000 7 C 2.773144 0.000000 8 H 2.537225 1.076293 0.000000 9 C 2.138703 3.907336 4.144131 0.000000 10 H 2.817861 4.150089 4.601039 1.076354 0.000000 11 C 4.081578 1.320237 2.069519 5.050262 5.137716 12 H 4.692153 2.098085 3.041591 5.275251 5.168868 13 H 4.774935 2.092875 2.405596 5.981000 6.145522 14 C 2.938975 5.045609 5.126585 1.320239 2.070028 15 H 3.045724 5.266380 5.151392 2.097928 3.041931 16 H 3.911423 5.977805 6.136740 2.092938 2.406379 11 12 13 14 15 11 C 0.000000 12 H 1.074542 0.000000 13 H 1.073879 1.826180 0.000000 14 C 6.232060 6.506430 7.114751 0.000000 15 H 6.502923 6.911728 7.284962 1.074466 0.000000 16 H 7.115783 7.289514 8.044799 1.073887 1.826178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630403 -0.445596 0.086478 2 1 0 -0.605363 -1.066017 -0.803087 3 1 0 -0.616412 -1.098398 0.954664 4 6 0 0.632849 0.446507 0.112856 5 1 0 0.620966 1.101999 -0.751350 6 1 0 0.606478 1.063977 1.006581 7 6 0 -1.918402 0.367427 0.095467 8 1 0 -1.817461 1.410305 0.341685 9 6 0 1.919466 -0.365962 0.109145 10 1 0 1.824591 -1.400878 0.389300 11 6 0 -3.115924 -0.112996 -0.184107 12 1 0 -3.267585 -1.140707 -0.458786 13 1 0 -3.991351 0.508330 -0.155842 14 6 0 3.112127 0.110118 -0.197351 15 1 0 3.259076 1.133892 -0.488503 16 1 0 3.988788 -0.509500 -0.169589 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8652845 1.2706280 1.2249466 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 210.7377518312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686323587 A.U. after 11 cycles Convg = 0.1502D-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 -0.002370869 0.001218780 -0.000706883 2 1 0.001945136 -0.000074479 0.000002586 3 1 0.000195196 -0.000466360 0.000739621 4 6 0.001250667 -0.000965481 0.001977326 5 1 -0.000649534 0.000076802 -0.001913868 6 1 -0.000690600 0.000545526 0.000084968 7 6 -0.000258097 0.002723803 0.003007747 8 1 0.001241390 -0.000139202 -0.001460057 9 6 -0.002048765 -0.003114237 0.000016604 10 1 0.000599426 0.000157678 -0.000896039 11 6 -0.001688635 -0.005465145 -0.001628073 12 1 0.000575409 0.000156124 -0.000101510 13 1 0.000338651 -0.000342250 0.000264144 14 6 0.002257621 0.005422691 0.000898528 15 1 -0.000352536 -0.000069390 0.000015294 16 1 -0.000344462 0.000335139 -0.000300388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465145 RMS 0.001649380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005826143 RMS 0.001276506 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 9 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03408949 RMS(Int)= 0.00052905 Iteration 2 RMS(Cart)= 0.00071858 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05005 0.00000 -0.00043 0.00000 -0.00043 2.04962 R2 2.05285 -0.00004 0.00015 0.00000 0.00015 2.05300 R3 2.92288 -0.00193 0.00231 0.00000 0.00231 2.92519 R4 2.87836 -0.00270 0.00788 0.00000 0.00788 2.88624 R5 2.04986 0.00003 -0.00051 0.00000 -0.00051 2.04935 R6 2.05338 -0.00008 0.00034 0.00000 0.00034 2.05373 R7 2.87555 -0.00234 0.00696 0.00000 0.00696 2.88252 R8 2.03390 0.00027 -0.00015 0.00000 -0.00015 2.03375 R9 2.49489 -0.00583 0.00443 0.00000 0.00443 2.49932 R10 2.03401 0.00027 -0.00011 0.00000 -0.00011 2.03390 R11 2.49489 -0.00582 0.00443 0.00000 0.00443 2.49932 R12 2.03059 0.00031 -0.00026 0.00000 -0.00026 2.03033 R13 2.02934 -0.00053 0.00049 0.00000 0.00049 2.02983 R14 2.03045 0.00033 -0.00031 0.00000 -0.00031 2.03014 R15 2.02935 -0.00054 0.00050 0.00000 0.00050 2.02985 A1 1.88743 -0.00105 0.00481 0.00000 0.00481 1.89224 A2 1.90180 0.00063 -0.00156 0.00000 -0.00156 1.90024 A3 1.90670 0.00099 -0.00171 0.00000 -0.00171 1.90499 A4 1.89911 0.00062 -0.00216 0.00000 -0.00215 1.89696 A5 1.90385 0.00076 -0.00252 0.00000 -0.00252 1.90134 A6 1.96348 -0.00193 0.00326 0.00000 0.00327 1.96674 A7 1.90287 0.00058 -0.00129 0.00000 -0.00129 1.90157 A8 1.89859 0.00062 -0.00225 0.00000 -0.00224 1.89635 A9 1.96337 -0.00193 0.00323 0.00000 0.00323 1.96660 A10 1.88769 -0.00105 0.00489 0.00000 0.00489 1.89259 A11 1.90706 0.00100 -0.00184 0.00000 -0.00184 1.90523 A12 1.90280 0.00079 -0.00262 0.00000 -0.00261 1.90018 A13 2.02555 0.00023 -0.00329 0.00000 -0.00329 2.02227 A14 2.17916 -0.00119 0.00067 0.00000 0.00067 2.17983 A15 2.07842 0.00097 0.00261 0.00000 0.00261 2.08104 A16 2.02440 0.00027 -0.00366 0.00000 -0.00366 2.02074 A17 2.17956 -0.00114 0.00080 0.00000 0.00079 2.18035 A18 2.07919 0.00088 0.00285 0.00000 0.00285 2.08204 A19 2.12961 -0.00004 -0.00232 0.00000 -0.00232 2.12730 A20 2.12153 0.00017 0.00178 0.00000 0.00178 2.12331 A21 2.03201 -0.00013 0.00054 0.00000 0.00054 2.03255 A22 2.12945 -0.00005 -0.00237 0.00000 -0.00237 2.12708 A23 2.12163 0.00017 0.00180 0.00000 0.00180 2.12343 A24 2.03211 -0.00013 0.00057 0.00000 0.00057 2.03268 D1 1.09013 0.00064 -0.00329 0.00000 -0.00329 1.08683 D2 -3.13814 0.00006 0.00057 0.00000 0.00057 -3.13757 D3 -1.02818 0.00024 -0.00219 0.00000 -0.00219 -1.03037 D4 -3.13876 0.00009 0.00036 0.00000 0.00037 -3.13840 D5 -1.08384 -0.00049 0.00422 0.00000 0.00423 -1.07962 D6 1.02612 -0.00032 0.00147 0.00000 0.00147 1.02759 D7 -1.02704 0.00022 -0.00218 0.00000 -0.00218 -1.02923 D8 1.02788 -0.00036 0.00168 0.00000 0.00168 1.02956 D9 3.13784 -0.00018 -0.00108 0.00000 -0.00108 3.13676 D10 -2.34796 -0.00096 -0.03524 0.00000 -0.03524 -2.38321 D11 0.78286 -0.00042 -0.03554 0.00000 -0.03554 0.74732 D12 1.87541 -0.00070 -0.03859 0.00000 -0.03860 1.83681 D13 -1.27696 -0.00016 -0.03889 0.00000 -0.03889 -1.31585 D14 -0.23360 -0.00075 -0.03626 0.00000 -0.03626 -0.26986 D15 2.89722 -0.00021 -0.03656 0.00000 -0.03656 2.86067 D16 -0.31448 -0.00064 -0.04841 0.00000 -0.04841 -0.36289 D17 2.83699 -0.00060 -0.04674 0.00000 -0.04674 2.79025 D18 -2.43039 -0.00080 -0.04762 0.00000 -0.04762 -2.47801 D19 0.72108 -0.00076 -0.04595 0.00000 -0.04595 0.67513 D20 1.79307 -0.00057 -0.05095 0.00000 -0.05095 1.74212 D21 -1.33865 -0.00053 -0.04928 0.00000 -0.04928 -1.38793 D22 -0.01493 0.00017 -0.00265 0.00000 -0.00265 -0.01759 D23 3.13511 -0.00030 -0.00273 0.00000 -0.00273 3.13238 D24 3.11559 0.00072 -0.00299 0.00000 -0.00299 3.11259 D25 -0.01756 0.00025 -0.00307 0.00000 -0.00307 -0.02063 D26 -0.01627 -0.00013 -0.00280 0.00000 -0.00281 -0.01907 D27 3.12690 -0.00012 -0.00256 0.00000 -0.00257 3.12433 D28 3.13549 -0.00008 -0.00105 0.00000 -0.00105 3.13444 D29 -0.00453 -0.00007 -0.00081 0.00000 -0.00081 -0.00534 Item Value Threshold Converged? Maximum Force 0.005826 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.130363 0.001800 NO RMS Displacement 0.034071 0.001200 NO Predicted change in Energy=-1.359946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060933 0.003842 -0.089933 2 1 0 0.055154 -0.020127 0.994397 3 1 0 1.093336 -0.007238 -0.427994 4 6 0 -0.649037 -1.264333 -0.622659 5 1 0 -1.681275 -1.255996 -0.290256 6 1 0 -0.637576 -1.238643 -1.709080 7 6 0 -0.602750 1.294417 -0.566048 8 1 0 -1.287465 1.193919 -1.390245 9 6 0 0.017950 -2.553071 -0.152536 10 1 0 1.041133 -2.460524 0.168310 11 6 0 -0.402122 2.488945 -0.034936 12 1 0 0.251578 2.633924 0.805300 13 1 0 -0.891341 3.365364 -0.417466 14 6 0 -0.562839 -3.741067 -0.128412 15 1 0 -1.583646 -3.879730 -0.433123 16 1 0 -0.037608 -4.618924 0.199151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084611 0.000000 3 H 1.086399 1.761018 0.000000 4 C 1.547942 2.158427 2.157324 0.000000 5 H 2.159308 2.488553 3.045790 1.084470 0.000000 6 H 2.157156 3.045233 2.480644 1.086785 1.761439 7 C 1.527332 2.143794 2.142445 2.559795 2.782784 8 H 2.219295 2.993836 2.834945 2.653259 2.714249 9 C 2.558041 2.780763 2.777337 1.525363 2.142133 10 H 2.664691 2.758643 2.525256 2.216569 3.012088 11 C 2.528474 2.750286 2.936293 3.807031 3.965603 12 H 2.784801 2.668019 3.034025 4.248128 4.479693 13 H 3.509121 3.788240 3.913246 4.640573 4.690112 14 C 3.796698 3.935481 4.095625 2.527038 2.729958 15 H 4.231378 4.429449 4.707702 2.783832 2.629434 16 H 4.632844 4.667971 4.789572 3.507491 3.774976 6 7 8 9 10 6 H 0.000000 7 C 2.779231 0.000000 8 H 2.537985 1.076213 0.000000 9 C 2.140156 3.919110 4.156437 0.000000 10 H 2.799223 4.164278 4.605042 1.076294 0.000000 11 C 4.093056 1.322584 2.073110 5.060851 5.159606 12 H 4.702072 2.098750 3.043466 5.279863 5.194473 13 H 4.788480 2.096230 2.412133 5.993736 6.165919 14 C 2.960781 5.054623 5.145036 1.322585 2.073779 15 H 3.081957 5.267981 5.171627 2.098539 3.043901 16 H 3.927800 5.989367 6.154467 2.096311 2.413157 11 12 13 14 15 11 C 0.000000 12 H 1.074402 0.000000 13 H 1.074139 1.826589 0.000000 14 C 6.232786 6.494275 7.119889 0.000000 15 H 6.489574 6.879639 7.278113 1.074302 0.000000 16 H 7.121058 7.283876 8.053442 1.074149 1.826584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629870 -0.446461 0.099123 2 1 0 -0.602354 -1.062714 -0.792984 3 1 0 -0.615002 -1.098966 0.967616 4 6 0 0.633157 0.447961 0.129067 5 1 0 0.621014 1.103589 -0.734693 6 1 0 0.603940 1.060745 1.026142 7 6 0 -1.925144 0.362802 0.109226 8 1 0 -1.830616 1.396734 0.392570 9 6 0 1.926590 -0.360588 0.125768 10 1 0 1.839961 -1.383572 0.448893 11 6 0 -3.116948 -0.112782 -0.211164 12 1 0 -3.256051 -1.130738 -0.525420 13 1 0 -3.996937 0.502265 -0.177838 14 6 0 3.111888 0.108509 -0.226722 15 1 0 3.244697 1.120570 -0.561712 16 1 0 3.993304 -0.504561 -0.194364 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4988097 1.2661445 1.2235369 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 210.4219822748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686457560 A.U. after 11 cycles Convg = 0.1493D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002852587 0.002268308 -0.000811003 2 1 0.002485015 0.000062155 0.000035899 3 1 0.000272912 -0.000349660 0.001159786 4 6 0.001470735 -0.001937048 0.002342112 5 1 -0.000872213 -0.000019556 -0.002413525 6 1 -0.001116019 0.000420094 0.000179550 7 6 0.000312356 0.002890302 0.004446108 8 1 0.001348396 0.000259375 -0.001596903 9 6 -0.003561714 -0.003378778 -0.000095628 10 1 0.000666332 -0.000241550 -0.000925647 11 6 -0.001878373 -0.008509473 -0.002821572 12 1 0.000652171 0.000290939 -0.000062364 13 1 0.000301249 -0.000705717 0.000245064 14 6 0.003489631 0.008447120 0.000637586 15 1 -0.000417812 -0.000186092 0.000006667 16 1 -0.000300079 0.000689582 -0.000326130 ------------------------------------------------------------------- Cartesian Forces: Max 0.008509473 RMS 0.002367801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009260186 RMS 0.002057638 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.804 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03405667 RMS(Int)= 0.00053013 Iteration 2 RMS(Cart)= 0.00071804 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04962 0.00002 -0.00043 0.00000 -0.00043 2.04919 R2 2.05300 -0.00010 0.00015 0.00000 0.00015 2.05314 R3 2.92519 -0.00261 0.00231 0.00000 0.00231 2.92749 R4 2.88624 -0.00526 0.00788 0.00000 0.00788 2.89412 R5 2.04935 0.00009 -0.00051 0.00000 -0.00051 2.04884 R6 2.05373 -0.00018 0.00034 0.00000 0.00034 2.05407 R7 2.88252 -0.00477 0.00696 0.00000 0.00696 2.88948 R8 2.03375 0.00034 -0.00015 0.00000 -0.00015 2.03360 R9 2.49932 -0.00926 0.00443 0.00000 0.00443 2.50376 R10 2.03390 0.00034 -0.00011 0.00000 -0.00011 2.03379 R11 2.49932 -0.00925 0.00443 0.00000 0.00443 2.50376 R12 2.03033 0.00039 -0.00026 0.00000 -0.00026 2.03006 R13 2.02983 -0.00080 0.00049 0.00000 0.00049 2.03032 R14 2.03014 0.00042 -0.00031 0.00000 -0.00031 2.02983 R15 2.02985 -0.00081 0.00050 0.00000 0.00050 2.03034 A1 1.89224 -0.00155 0.00481 0.00000 0.00481 1.89704 A2 1.90024 0.00121 -0.00156 0.00000 -0.00156 1.89868 A3 1.90499 0.00142 -0.00171 0.00000 -0.00171 1.90328 A4 1.89696 0.00122 -0.00215 0.00000 -0.00215 1.89481 A5 1.90134 0.00114 -0.00252 0.00000 -0.00251 1.89882 A6 1.96674 -0.00342 0.00327 0.00000 0.00327 1.97002 A7 1.90157 0.00114 -0.00129 0.00000 -0.00129 1.90029 A8 1.89635 0.00122 -0.00224 0.00000 -0.00224 1.89411 A9 1.96660 -0.00342 0.00323 0.00000 0.00324 1.96984 A10 1.89259 -0.00155 0.00489 0.00000 0.00489 1.89748 A11 1.90523 0.00146 -0.00184 0.00000 -0.00184 1.90339 A12 1.90018 0.00116 -0.00261 0.00000 -0.00261 1.89757 A13 2.02227 0.00084 -0.00329 0.00000 -0.00329 2.01898 A14 2.17983 -0.00174 0.00067 0.00000 0.00067 2.18050 A15 2.08104 0.00090 0.00261 0.00000 0.00261 2.08365 A16 2.02074 0.00091 -0.00366 0.00000 -0.00366 2.01708 A17 2.18035 -0.00168 0.00079 0.00000 0.00079 2.18114 A18 2.08204 0.00077 0.00285 0.00000 0.00285 2.08489 A19 2.12730 0.00027 -0.00232 0.00000 -0.00232 2.12498 A20 2.12331 -0.00022 0.00178 0.00000 0.00178 2.12508 A21 2.03255 -0.00005 0.00054 0.00000 0.00054 2.03309 A22 2.12708 0.00026 -0.00237 0.00000 -0.00237 2.12470 A23 2.12343 -0.00021 0.00180 0.00000 0.00180 2.12523 A24 2.03268 -0.00005 0.00057 0.00000 0.00057 2.03325 D1 1.08683 0.00059 -0.00329 0.00000 -0.00330 1.08353 D2 -3.13757 0.00007 0.00057 0.00000 0.00057 -3.13701 D3 -1.03037 0.00018 -0.00219 0.00000 -0.00219 -1.03256 D4 -3.13840 0.00010 0.00037 0.00000 0.00037 -3.13803 D5 -1.07962 -0.00041 0.00423 0.00000 0.00423 -1.07539 D6 1.02759 -0.00030 0.00147 0.00000 0.00147 1.02906 D7 -1.02923 0.00018 -0.00218 0.00000 -0.00218 -1.03141 D8 1.02956 -0.00034 0.00168 0.00000 0.00168 1.03123 D9 3.13676 -0.00023 -0.00108 0.00000 -0.00108 3.13568 D10 -2.38321 -0.00110 -0.03524 0.00000 -0.03524 -2.41845 D11 0.74732 -0.00052 -0.03554 0.00000 -0.03554 0.71178 D12 1.83681 -0.00071 -0.03860 0.00000 -0.03860 1.79821 D13 -1.31585 -0.00013 -0.03889 0.00000 -0.03889 -1.35474 D14 -0.26986 -0.00083 -0.03626 0.00000 -0.03626 -0.30612 D15 2.86067 -0.00025 -0.03656 0.00000 -0.03655 2.82411 D16 -0.36289 -0.00070 -0.04841 0.00000 -0.04840 -0.41130 D17 2.79025 -0.00066 -0.04674 0.00000 -0.04674 2.74350 D18 -2.47801 -0.00091 -0.04762 0.00000 -0.04762 -2.52563 D19 0.67513 -0.00087 -0.04595 0.00000 -0.04596 0.62917 D20 1.74212 -0.00057 -0.05095 0.00000 -0.05095 1.69117 D21 -1.38793 -0.00052 -0.04928 0.00000 -0.04928 -1.43721 D22 -0.01759 0.00021 -0.00265 0.00000 -0.00265 -0.02024 D23 3.13238 -0.00027 -0.00273 0.00000 -0.00273 3.12965 D24 3.11259 0.00080 -0.00299 0.00000 -0.00299 3.10960 D25 -0.02063 0.00032 -0.00307 0.00000 -0.00307 -0.02370 D26 -0.01907 -0.00011 -0.00281 0.00000 -0.00281 -0.02188 D27 3.12433 -0.00011 -0.00257 0.00000 -0.00257 3.12176 D28 3.13444 -0.00007 -0.00105 0.00000 -0.00105 3.13339 D29 -0.00534 -0.00006 -0.00081 0.00000 -0.00081 -0.00615 Item Value Threshold Converged? Maximum Force 0.009260 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.131320 0.001800 NO RMS Displacement 0.034037 0.001200 NO Predicted change in Energy=-6.106566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068744 0.003699 -0.100696 2 1 0 0.058111 -0.022237 0.983324 3 1 0 1.101094 -0.007607 -0.439161 4 6 0 -0.640077 -1.265075 -0.637063 5 1 0 -1.672182 -1.257129 -0.305119 6 1 0 -0.622875 -1.237042 -1.723530 7 6 0 -0.592229 1.300819 -0.576185 8 1 0 -1.247415 1.206516 -1.424654 9 6 0 0.024951 -2.559895 -0.168907 10 1 0 1.061181 -2.475633 0.109313 11 6 0 -0.420829 2.489248 -0.016096 12 1 0 0.201269 2.621790 0.849623 13 1 0 -0.902626 3.369788 -0.399310 14 6 0 -0.573745 -3.739949 -0.101978 15 1 0 -1.608066 -3.864406 -0.363632 16 1 0 -0.050880 -4.622128 0.218540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084382 0.000000 3 H 1.086477 1.763942 0.000000 4 C 1.549163 2.158186 2.156865 0.000000 5 H 2.159236 2.485751 3.044722 1.084200 0.000000 6 H 2.156703 3.044102 2.476526 1.086965 1.764465 7 C 1.531501 2.146040 2.144317 2.567063 2.789781 8 H 2.220790 3.002097 2.821486 2.664192 2.739221 9 C 2.564875 2.787193 2.783037 1.529049 2.143831 10 H 2.678828 2.790914 2.528551 2.217387 3.021221 11 C 2.534718 2.745137 2.954576 3.811642 3.960400 12 H 2.788381 2.651273 3.063393 4.245682 4.459738 13 H 3.516146 3.786888 3.927248 4.648377 4.691423 14 C 3.798380 3.924093 4.104772 2.532926 2.722539 15 H 4.224105 4.399170 4.713825 2.787165 2.608721 16 H 4.638372 4.664308 4.801397 3.514116 3.771744 6 7 8 9 10 6 H 0.000000 7 C 2.785334 0.000000 8 H 2.539755 1.076133 0.000000 9 C 2.141605 3.930890 4.169132 0.000000 10 H 2.780192 4.179146 4.608784 1.076234 0.000000 11 C 4.103827 1.324931 2.076700 5.071086 5.182869 12 H 4.710724 2.099412 3.045328 5.283782 5.222186 13 H 4.801532 2.099586 2.418668 6.006215 6.187421 14 C 2.982681 5.063058 5.164379 1.324931 2.077528 15 H 3.118167 5.268459 5.193273 2.099145 3.045857 16 H 3.944315 6.000496 6.172914 2.099683 2.419928 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.074398 1.826997 0.000000 14 C 6.231665 6.479036 7.123547 0.000000 15 H 6.472962 6.842252 7.268595 1.074138 0.000000 16 H 7.124857 7.275726 8.060889 1.074412 1.826990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629104 -0.447468 0.111828 2 1 0 -0.598912 -1.059934 -0.782521 3 1 0 -0.613056 -1.099268 0.980926 4 6 0 0.633319 0.449806 0.144873 5 1 0 0.620607 1.105168 -0.718741 6 1 0 0.601060 1.058277 1.044993 7 6 0 -1.931985 0.357440 0.122717 8 1 0 -1.844930 1.381304 0.442382 9 6 0 1.933895 -0.354237 0.142317 10 1 0 1.856858 -1.363383 0.508337 11 6 0 -3.117141 -0.112506 -0.237835 12 1 0 -3.242560 -1.119418 -0.590596 13 1 0 -4.002028 0.495661 -0.199898 14 6 0 3.110653 0.106361 -0.255844 15 1 0 3.227963 1.104732 -0.634348 16 1 0 3.997172 -0.499508 -0.218867 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1035920 1.2619103 1.2226703 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 210.1117683480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686516496 A.U. after 11 cycles Convg = 0.1486D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003332183 0.003306497 -0.000900285 2 1 0.003013231 0.000191259 0.000078350 3 1 0.000350503 -0.000225638 0.001587032 4 6 0.001680821 -0.002903143 0.002725214 5 1 -0.001096326 -0.000104112 -0.002893888 6 1 -0.001552571 0.000280562 0.000274528 7 6 0.000754691 0.003017191 0.005942753 8 1 0.001449625 0.000656919 -0.001708103 9 6 -0.005105292 -0.003594179 -0.000058362 10 1 0.000714234 -0.000631935 -0.000930003 11 6 -0.001928964 -0.011467698 -0.004127262 12 1 0.000729728 0.000425226 -0.000017520 13 1 0.000268787 -0.001066435 0.000213017 14 6 0.004787936 0.011377123 0.000178061 15 1 -0.000484179 -0.000301503 -0.000004643 16 1 -0.000250039 0.001039867 -0.000358890 ------------------------------------------------------------------- Cartesian Forces: Max 0.011467698 RMS 0.003112201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012643827 RMS 0.002848776 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- 0.00041 0.00237 0.00237 0.01255 0.01291 Eigenvalues --- 0.02664 0.02681 0.02690 0.02703 0.03968 Eigenvalues --- 0.03981 0.05340 0.05500 0.09192 0.09459 Eigenvalues --- 0.12743 0.12759 0.13221 0.14610 0.15995 Eigenvalues --- 0.16000 0.16000 0.16214 0.20147 0.22000 Eigenvalues --- 0.22031 0.24664 0.28478 0.28771 0.35900 Eigenvalues --- 0.37202 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37569 0.39914 Eigenvalues --- 0.53930 0.860071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94448095D-03. Quartic linear search produced a step of 0.24352. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.04235759 RMS(Int)= 0.00082197 Iteration 2 RMS(Cart)= 0.00111557 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04919 0.00004 -0.00011 -0.00014 -0.00025 2.04894 R2 2.05314 -0.00016 0.00004 0.00029 0.00032 2.05347 R3 2.92749 -0.00326 0.00056 -0.00030 0.00026 2.92775 R4 2.89412 -0.00779 0.00192 -0.00188 0.00004 2.89416 R5 2.04884 0.00016 -0.00012 -0.00016 -0.00028 2.04856 R6 2.05407 -0.00029 0.00008 0.00036 0.00044 2.05451 R7 2.88948 -0.00719 0.00170 -0.00196 -0.00027 2.88922 R8 2.03360 0.00041 -0.00004 0.00015 0.00011 2.03371 R9 2.50376 -0.01264 0.00108 -0.00129 -0.00021 2.50354 R10 2.03379 0.00040 -0.00003 0.00016 0.00013 2.03392 R11 2.50376 -0.01263 0.00108 -0.00128 -0.00020 2.50355 R12 2.03006 0.00046 -0.00006 -0.00001 -0.00007 2.02999 R13 2.03032 -0.00107 0.00012 -0.00006 0.00006 2.03037 R14 2.02983 0.00050 -0.00008 -0.00002 -0.00010 2.02973 R15 2.03034 -0.00108 0.00012 -0.00006 0.00006 2.03040 A1 1.89704 -0.00204 0.00117 0.00132 0.00249 1.89954 A2 1.89868 0.00178 -0.00038 0.00032 -0.00006 1.89862 A3 1.90328 0.00185 -0.00042 0.00025 -0.00017 1.90311 A4 1.89481 0.00182 -0.00052 -0.00022 -0.00074 1.89407 A5 1.89882 0.00150 -0.00061 -0.00050 -0.00111 1.89772 A6 1.97002 -0.00489 0.00080 -0.00108 -0.00028 1.96973 A7 1.90029 0.00169 -0.00031 0.00039 0.00007 1.90036 A8 1.89411 0.00183 -0.00055 -0.00030 -0.00085 1.89326 A9 1.96984 -0.00490 0.00079 -0.00107 -0.00028 1.96956 A10 1.89748 -0.00204 0.00119 0.00134 0.00253 1.90000 A11 1.90339 0.00193 -0.00045 0.00034 -0.00011 1.90328 A12 1.89757 0.00152 -0.00064 -0.00060 -0.00124 1.89634 A13 2.01898 0.00145 -0.00080 0.00001 -0.00079 2.01819 A14 2.18050 -0.00227 0.00016 -0.00043 -0.00027 2.18023 A15 2.08365 0.00083 0.00064 0.00045 0.00109 2.08474 A16 2.01708 0.00154 -0.00089 -0.00011 -0.00100 2.01608 A17 2.18114 -0.00220 0.00019 -0.00035 -0.00016 2.18099 A18 2.08489 0.00066 0.00069 0.00044 0.00113 2.08602 A19 2.12498 0.00057 -0.00056 0.00021 -0.00036 2.12462 A20 2.12508 -0.00061 0.00043 -0.00062 -0.00019 2.12489 A21 2.03309 0.00003 0.00013 0.00042 0.00055 2.03365 A22 2.12470 0.00056 -0.00058 0.00019 -0.00039 2.12431 A23 2.12523 -0.00059 0.00044 -0.00061 -0.00017 2.12506 A24 2.03325 0.00003 0.00014 0.00043 0.00057 2.03382 D1 1.08353 0.00053 -0.00080 -0.00154 -0.00234 1.08120 D2 -3.13701 0.00008 0.00014 0.00011 0.00025 -3.13676 D3 -1.03256 0.00012 -0.00053 -0.00153 -0.00207 -1.03463 D4 -3.13803 0.00012 0.00009 0.00010 0.00019 -3.13784 D5 -1.07539 -0.00033 0.00103 0.00175 0.00278 -1.07262 D6 1.02906 -0.00029 0.00036 0.00010 0.00046 1.02952 D7 -1.03141 0.00013 -0.00053 -0.00137 -0.00190 -1.03331 D8 1.03123 -0.00032 0.00041 0.00028 0.00069 1.03192 D9 3.13568 -0.00027 -0.00026 -0.00136 -0.00163 3.13406 D10 -2.41845 -0.00123 -0.00858 -0.03861 -0.04719 -2.46564 D11 0.71178 -0.00062 -0.00865 -0.03561 -0.04427 0.66751 D12 1.79821 -0.00071 -0.00940 -0.04006 -0.04946 1.74876 D13 -1.35474 -0.00010 -0.00947 -0.03706 -0.04653 -1.40127 D14 -0.30612 -0.00089 -0.00883 -0.03875 -0.04758 -0.35369 D15 2.82411 -0.00028 -0.00890 -0.03575 -0.04465 2.77946 D16 -0.41130 -0.00075 -0.01179 -0.04854 -0.06032 -0.47162 D17 2.74350 -0.00071 -0.01138 -0.04674 -0.05812 2.68538 D18 -2.52563 -0.00101 -0.01160 -0.04856 -0.06016 -2.58578 D19 0.62917 -0.00097 -0.01119 -0.04676 -0.05796 0.57122 D20 1.69117 -0.00054 -0.01241 -0.05001 -0.06242 1.62875 D21 -1.43721 -0.00050 -0.01200 -0.04822 -0.06022 -1.49743 D22 -0.02024 0.00025 -0.00065 -0.00276 -0.00340 -0.02364 D23 3.12965 -0.00023 -0.00066 -0.00357 -0.00424 3.12541 D24 3.10960 0.00088 -0.00073 0.00034 -0.00039 3.10922 D25 -0.02370 0.00040 -0.00075 -0.00047 -0.00122 -0.02492 D26 -0.02188 -0.00007 -0.00068 -0.00307 -0.00376 -0.02564 D27 3.12176 -0.00008 -0.00063 -0.00274 -0.00337 3.11840 D28 3.13339 -0.00004 -0.00025 -0.00121 -0.00146 3.13193 D29 -0.00615 -0.00005 -0.00020 -0.00087 -0.00107 -0.00722 Item Value Threshold Converged? Maximum Force 0.012644 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.164409 0.001800 NO RMS Displacement 0.042348 0.001200 NO Predicted change in Energy=-4.159836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078882 0.001596 -0.112430 2 1 0 0.063948 -0.027495 0.971328 3 1 0 1.111856 -0.010603 -0.449508 4 6 0 -0.630935 -1.264038 -0.655255 5 1 0 -1.663546 -1.255846 -0.325392 6 1 0 -0.608770 -1.232229 -1.741761 7 6 0 -0.577819 1.301444 -0.586450 8 1 0 -1.193865 1.218400 -1.464958 9 6 0 0.031139 -2.561408 -0.190444 10 1 0 1.081277 -2.491136 0.034736 11 6 0 -0.444070 2.478673 0.006328 12 1 0 0.137736 2.597645 0.901486 13 1 0 -0.917296 3.362832 -0.379308 14 6 0 -0.585765 -3.727599 -0.069673 15 1 0 -1.634149 -3.835873 -0.276630 16 1 0 -0.064198 -4.613602 0.242402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084251 0.000000 3 H 1.086648 1.765551 0.000000 4 C 1.549299 2.158164 2.156560 0.000000 5 H 2.159299 2.484867 3.044486 1.084049 0.000000 6 H 2.156365 3.043811 2.474438 1.087198 1.766129 7 C 1.531521 2.145837 2.143646 2.566955 2.790464 8 H 2.220322 3.011617 2.803201 2.671144 2.764255 9 C 2.564635 2.787742 2.782386 1.528908 2.143516 10 H 2.690755 2.825188 2.527543 2.216647 3.031449 11 C 2.534462 2.733165 2.970722 3.805325 3.942562 12 H 2.787644 2.627105 3.094681 4.234016 4.427103 13 H 3.515893 3.779071 3.937315 4.643930 4.678888 14 C 3.788202 3.898279 4.103931 2.532603 2.708609 15 H 4.205663 4.352548 4.712019 2.786419 2.580655 16 H 4.631029 4.645442 4.800984 3.513767 3.762290 6 7 8 9 10 6 H 0.000000 7 C 2.784816 0.000000 8 H 2.534667 1.076190 0.000000 9 C 2.140744 3.930557 4.172765 0.000000 10 H 2.756274 4.185944 4.602826 1.076305 0.000000 11 C 4.105330 1.324818 2.077297 5.066258 5.198701 12 H 4.712956 2.099073 3.045577 5.274420 5.247591 13 H 4.802713 2.099399 2.419446 6.002652 6.199570 14 C 3.003877 5.055531 5.174892 1.324823 2.078165 15 H 3.158635 5.253937 5.210724 2.098779 3.046113 16 H 3.958175 5.994879 6.180896 2.099511 2.420765 11 12 13 14 15 11 C 0.000000 12 H 1.074226 0.000000 13 H 1.074428 1.827303 0.000000 14 C 6.208354 6.440132 7.104928 0.000000 15 H 6.431940 6.776259 7.235038 1.074087 0.000000 16 H 7.106364 7.244118 8.045981 1.074442 1.827293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626283 -0.449797 0.127304 2 1 0 -0.592203 -1.060171 -0.768175 3 1 0 -0.608141 -1.101263 0.996825 4 6 0 0.631575 0.453994 0.163139 5 1 0 0.617407 1.109345 -0.700271 6 1 0 0.594816 1.060006 1.065025 7 6 0 -1.933100 0.348743 0.138232 8 1 0 -1.858683 1.358468 0.503065 9 6 0 1.935909 -0.343672 0.162837 10 1 0 1.874354 -1.333034 0.582130 11 6 0 -3.106521 -0.111586 -0.269596 12 1 0 -3.217035 -1.103173 -0.667722 13 1 0 -3.995911 0.489623 -0.225689 14 6 0 3.098127 0.101850 -0.290944 15 1 0 3.197781 1.079633 -0.724155 16 1 0 3.989368 -0.496625 -0.246870 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5868327 1.2649561 1.2297089 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 210.1755465923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686966731 A.U. after 10 cycles Convg = 0.8684D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003668167 0.003577393 -0.000924018 2 1 0.003295674 0.000204206 0.000080331 3 1 0.000344423 -0.000224869 0.001766958 4 6 0.001867419 -0.003221571 0.003041692 5 1 -0.001181219 -0.000114857 -0.003130701 6 1 -0.001731512 0.000257369 0.000347612 7 6 0.000671957 0.002467779 0.006040802 8 1 0.001571060 0.000777779 -0.001654767 9 6 -0.005312321 -0.003011452 0.000098784 10 1 0.000658103 -0.000713707 -0.001021846 11 6 -0.001702616 -0.011296429 -0.004452001 12 1 0.000720030 0.000475267 0.000007884 13 1 0.000232349 -0.001065744 0.000295344 14 6 0.005009224 0.011203350 -0.000146337 15 1 -0.000457114 -0.000346485 -0.000033289 16 1 -0.000317291 0.001031969 -0.000316447 ------------------------------------------------------------------- Cartesian Forces: Max 0.011296429 RMS 0.003134238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012494739 RMS 0.002867493 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.08D+00 RLast= 1.86D-01 DXMaxT set to 2.12D-01 Eigenvalues --- -0.00165 0.00230 0.00237 0.00391 0.01250 Eigenvalues --- 0.01469 0.02622 0.02681 0.02692 0.02745 Eigenvalues --- 0.03962 0.03989 0.05347 0.05649 0.09185 Eigenvalues --- 0.09467 0.12741 0.12755 0.14266 0.14538 Eigenvalues --- 0.15995 0.16000 0.16000 0.16212 0.20106 Eigenvalues --- 0.22000 0.22036 0.24757 0.28516 0.28774 Eigenvalues --- 0.36981 0.37198 0.37213 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37282 0.37593 Eigenvalues --- 0.53200 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.84527721D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.232 Iteration 1 RMS(Cart)= 0.06719012 RMS(Int)= 0.00040379 Iteration 2 RMS(Cart)= 0.00045427 RMS(Int)= 0.00010422 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00010422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 0.00003 0.00000 0.00263 0.00263 2.05157 R2 2.05347 -0.00022 0.00000 0.00122 0.00122 2.05469 R3 2.92775 -0.00308 0.00000 -0.02751 -0.02751 2.90024 R4 2.89416 -0.00805 0.00000 -0.09343 -0.09343 2.80073 R5 2.04856 0.00017 0.00000 0.00328 0.00328 2.05184 R6 2.05451 -0.00038 0.00000 0.00004 0.00004 2.05454 R7 2.88922 -0.00754 0.00000 -0.08556 -0.08556 2.80366 R8 2.03371 0.00039 0.00000 0.00328 0.00328 2.03698 R9 2.50354 -0.01249 0.00000 -0.05927 -0.05927 2.44427 R10 2.03392 0.00038 0.00000 0.00310 0.00310 2.03702 R11 2.50355 -0.01248 0.00000 -0.05917 -0.05917 2.44439 R12 2.02999 0.00045 0.00000 0.00293 0.00293 2.03292 R13 2.03037 -0.00109 0.00000 -0.00596 -0.00596 2.02442 R14 2.02973 0.00049 0.00000 0.00324 0.00324 2.03297 R15 2.03040 -0.00110 0.00000 -0.00601 -0.00601 2.02439 A1 1.89954 -0.00219 0.00000 -0.03554 -0.03570 1.86384 A2 1.89862 0.00185 0.00000 0.01831 0.01850 1.91712 A3 1.90311 0.00193 0.00000 0.02211 0.02227 1.92538 A4 1.89407 0.00193 0.00000 0.01785 0.01802 1.91209 A5 1.89772 0.00152 0.00000 0.01988 0.02003 1.91774 A6 1.96973 -0.00502 0.00000 -0.04336 -0.04308 1.92666 A7 1.90036 0.00178 0.00000 0.01649 0.01671 1.91706 A8 1.89326 0.00194 0.00000 0.01807 0.01825 1.91151 A9 1.96956 -0.00506 0.00000 -0.04320 -0.04291 1.92665 A10 1.90000 -0.00219 0.00000 -0.03583 -0.03599 1.86401 A11 1.90328 0.00200 0.00000 0.02350 0.02363 1.92692 A12 1.89634 0.00155 0.00000 0.02018 0.02033 1.91666 A13 2.01819 0.00147 0.00000 0.02704 0.02696 2.04515 A14 2.18023 -0.00220 0.00000 -0.01291 -0.01299 2.16724 A15 2.08474 0.00074 0.00000 -0.01396 -0.01404 2.07070 A16 2.01608 0.00153 0.00000 0.02928 0.02928 2.04535 A17 2.18099 -0.00211 0.00000 -0.01303 -0.01303 2.16796 A18 2.08602 0.00059 0.00000 -0.01625 -0.01625 2.06977 A19 2.12462 0.00059 0.00000 0.02085 0.02084 2.14546 A20 2.12489 -0.00056 0.00000 -0.01842 -0.01843 2.10646 A21 2.03365 -0.00003 0.00000 -0.00237 -0.00239 2.03126 A22 2.12431 0.00058 0.00000 0.02110 0.02110 2.14541 A23 2.12506 -0.00054 0.00000 -0.01852 -0.01852 2.10653 A24 2.03382 -0.00004 0.00000 -0.00258 -0.00258 2.03124 D1 1.08120 0.00061 0.00000 0.02296 0.02288 1.10407 D2 -3.13676 0.00010 0.00000 -0.00038 -0.00038 -3.13714 D3 -1.03463 0.00016 0.00000 0.00993 0.00987 -1.02475 D4 -3.13784 0.00012 0.00000 0.00085 0.00086 -3.13698 D5 -1.07262 -0.00040 0.00000 -0.02250 -0.02240 -1.09501 D6 1.02952 -0.00034 0.00000 -0.01218 -0.01214 1.01738 D7 -1.03331 0.00015 0.00000 0.01047 0.01044 -1.02287 D8 1.03192 -0.00036 0.00000 -0.01287 -0.01282 1.01910 D9 3.13406 -0.00030 0.00000 -0.00256 -0.00257 3.13149 D10 -2.46564 -0.00133 0.00000 -0.03790 -0.03790 -2.50354 D11 0.66751 -0.00077 0.00000 -0.01449 -0.01428 0.65323 D12 1.74876 -0.00068 0.00000 -0.01930 -0.01949 1.72926 D13 -1.40127 -0.00011 0.00000 0.00412 0.00412 -1.39715 D14 -0.35369 -0.00093 0.00000 -0.02768 -0.02779 -0.38148 D15 2.77946 -0.00037 0.00000 -0.00426 -0.00417 2.77529 D16 -0.47162 -0.00077 0.00000 -0.01731 -0.01733 -0.48895 D17 2.68538 -0.00077 0.00000 -0.01705 -0.01707 2.66831 D18 -2.58578 -0.00109 0.00000 -0.02630 -0.02618 -2.61196 D19 0.57122 -0.00109 0.00000 -0.02603 -0.02591 0.54531 D20 1.62875 -0.00050 0.00000 -0.00828 -0.00839 1.62037 D21 -1.49743 -0.00049 0.00000 -0.00802 -0.00812 -1.50555 D22 -0.02364 0.00028 0.00000 0.00426 0.00441 -0.01923 D23 3.12541 -0.00014 0.00000 -0.00596 -0.00581 3.11960 D24 3.10922 0.00087 0.00000 0.02868 0.02853 3.13774 D25 -0.02492 0.00045 0.00000 0.01847 0.01832 -0.00660 D26 -0.02564 0.00001 0.00000 -0.00187 -0.00187 -0.02750 D27 3.11840 -0.00001 0.00000 -0.00112 -0.00111 3.11728 D28 3.13193 0.00001 0.00000 -0.00196 -0.00197 3.12997 D29 -0.00722 -0.00002 0.00000 -0.00121 -0.00122 -0.00843 Item Value Threshold Converged? Maximum Force 0.012495 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.219712 0.001800 NO RMS Displacement 0.067091 0.001200 NO Predicted change in Energy=-4.203075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085314 -0.015882 -0.103638 2 1 0 0.088526 -0.052552 0.981382 3 1 0 1.124989 -0.031619 -0.421510 4 6 0 -0.641935 -1.245597 -0.664302 5 1 0 -1.682169 -1.232069 -0.353396 6 1 0 -0.638145 -1.205899 -1.750788 7 6 0 -0.566842 1.228919 -0.574516 8 1 0 -1.165146 1.163401 -1.468756 9 6 0 0.019281 -2.491500 -0.204211 10 1 0 1.073718 -2.438144 0.013240 11 6 0 -0.447599 2.377129 0.008934 12 1 0 0.129112 2.520260 0.905711 13 1 0 -0.928501 3.246566 -0.391621 14 6 0 -0.584382 -3.627224 -0.066721 15 1 0 -1.635712 -3.757079 -0.254328 16 1 0 -0.046085 -4.497951 0.248987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085645 0.000000 3 H 1.087296 1.744362 0.000000 4 C 1.534742 2.159909 2.157477 0.000000 5 H 2.159973 2.511624 3.053826 1.085787 0.000000 6 H 2.156997 3.053361 2.500910 1.087218 1.744527 7 C 1.482081 2.119551 2.115339 2.477283 2.710961 8 H 2.194973 3.008889 2.787385 2.593100 2.692511 9 C 2.478540 2.712728 2.705702 1.483632 2.122111 10 H 2.618770 2.756620 2.446017 2.196518 3.030503 11 C 2.454215 2.671411 2.908674 3.689873 3.831678 12 H 2.729968 2.574245 3.043908 4.152245 4.352708 13 H 3.428458 3.715328 3.868360 4.509546 4.541766 14 C 3.673097 3.785446 3.997023 2.456127 2.650299 15 H 4.120824 4.268898 4.639877 2.731888 2.527380 16 H 4.497838 4.507338 4.665737 3.430297 3.702111 6 7 8 9 10 6 H 0.000000 7 C 2.705002 0.000000 8 H 2.443533 1.077926 0.000000 9 C 2.115864 3.784467 4.044780 0.000000 10 H 2.749672 4.060080 4.492210 1.077946 0.000000 11 C 3.996376 1.293453 2.042444 4.895606 5.049879 12 H 4.640036 2.083984 3.025602 5.134368 5.125872 13 H 4.664342 2.057947 2.357073 5.818833 6.040589 14 C 2.949879 4.882651 5.025244 1.293514 2.041960 15 H 3.121386 5.109322 5.089930 2.084034 3.025258 16 H 3.897081 5.809164 6.021117 2.058034 2.356340 11 12 13 14 15 11 C 0.000000 12 H 1.075775 0.000000 13 H 1.071275 1.824592 0.000000 14 C 6.006387 6.264684 6.890062 0.000000 15 H 6.253753 6.623087 7.040599 1.075803 0.000000 16 H 6.890977 7.051048 7.820906 1.071262 1.824591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609731 -0.458950 0.126526 2 1 0 -0.569491 -1.087990 -0.757394 3 1 0 -0.588567 -1.123946 0.986494 4 6 0 0.613594 0.467104 0.163039 5 1 0 0.594611 1.136596 -0.691567 6 1 0 0.570364 1.091254 1.052202 7 6 0 -1.860100 0.336703 0.135396 8 1 0 -1.801233 1.342047 0.519768 9 6 0 1.865086 -0.329705 0.168206 10 1 0 1.819003 -1.316420 0.599761 11 6 0 -3.005631 -0.105622 -0.270965 12 1 0 -3.142235 -1.095346 -0.669808 13 1 0 -3.879348 0.512233 -0.220934 14 6 0 2.997475 0.091577 -0.293741 15 1 0 3.120172 1.059052 -0.747934 16 1 0 3.872564 -0.524116 -0.241358 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4732410 1.3499221 1.3095084 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 214.7414992393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683921603 A.U. after 10 cycles Convg = 0.7372D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117751 -0.008248046 0.000656758 2 1 -0.000466134 -0.000776778 -0.000425399 3 1 -0.000500143 -0.001662107 -0.001928747 4 6 -0.000164066 0.006665257 -0.000150356 5 1 0.000672185 0.000334430 0.000357564 6 1 0.002113128 0.001716081 -0.000263990 7 6 -0.005801956 -0.006555246 -0.014734258 8 1 0.001848662 -0.002074946 -0.000156635 9 6 0.015248742 0.007611311 -0.001339752 10 1 -0.000380781 0.002385910 -0.002208279 11 6 -0.000243353 0.031149066 0.012396863 12 1 -0.000434597 -0.000507149 -0.000394732 13 1 -0.000138525 0.003398779 0.001372165 14 6 -0.012343314 -0.030512442 0.006134833 15 1 0.000725918 0.000439629 -0.000084572 16 1 -0.001253517 -0.003363749 0.000768537 ------------------------------------------------------------------- Cartesian Forces: Max 0.031149066 RMS 0.007915972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036175848 RMS 0.008041795 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 12 Trust test=-7.25D-01 RLast= 2.12D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00015 0.00237 0.00255 0.01227 0.01277 Eigenvalues --- 0.02640 0.02681 0.02687 0.02826 0.04103 Eigenvalues --- 0.04141 0.04895 0.05333 0.08876 0.09273 Eigenvalues --- 0.12525 0.12547 0.14531 0.15949 0.16000 Eigenvalues --- 0.16000 0.16188 0.16692 0.21089 0.21898 Eigenvalues --- 0.22000 0.24793 0.28502 0.32355 0.34475 Eigenvalues --- 0.37180 0.37220 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37275 0.37625 0.38549 Eigenvalues --- 0.53930 0.933201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.11665343D-03. Quartic linear search produced a step of -0.69663. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.04623915 RMS(Int)= 0.00028043 Iteration 2 RMS(Cart)= 0.00028759 RMS(Int)= 0.00002765 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05157 -0.00040 -0.00183 -0.00019 -0.00202 2.04955 R2 2.05469 0.00011 -0.00085 0.00015 -0.00071 2.05399 R3 2.90024 0.00843 0.01916 -0.00066 0.01851 2.91875 R4 2.80073 0.02392 0.06508 0.00100 0.06608 2.86681 R5 2.05184 -0.00054 -0.00229 -0.00020 -0.00249 2.04935 R6 2.05454 0.00033 -0.00003 0.00022 0.00019 2.05474 R7 2.80366 0.02159 0.05960 0.00079 0.06040 2.86405 R8 2.03698 -0.00077 -0.00228 0.00019 -0.00210 2.03489 R9 2.44427 0.03618 0.04129 -0.00095 0.04034 2.48461 R10 2.03702 -0.00070 -0.00216 0.00021 -0.00195 2.03508 R11 2.44439 0.03609 0.04122 -0.00095 0.04027 2.48466 R12 2.03292 -0.00063 -0.00204 0.00013 -0.00190 2.03101 R13 2.02442 0.00231 0.00415 -0.00014 0.00401 2.02843 R14 2.03297 -0.00075 -0.00226 0.00012 -0.00214 2.03084 R15 2.02439 0.00233 0.00419 -0.00014 0.00405 2.02844 A1 1.86384 0.00256 0.02487 -0.00115 0.02375 1.88758 A2 1.91712 -0.00467 -0.01289 0.00009 -0.01286 1.90426 A3 1.92538 -0.00338 -0.01551 0.00155 -0.01400 1.91139 A4 1.91209 -0.00461 -0.01256 -0.00068 -0.01327 1.89882 A5 1.91774 -0.00312 -0.01395 0.00008 -0.01389 1.90385 A6 1.92666 0.01275 0.03001 0.00006 0.03001 1.95667 A7 1.91706 -0.00430 -0.01164 0.00013 -0.01156 1.90550 A8 1.91151 -0.00455 -0.01271 -0.00068 -0.01343 1.89808 A9 1.92665 0.01240 0.02989 -0.00003 0.02980 1.95645 A10 1.86401 0.00256 0.02507 -0.00104 0.02406 1.88808 A11 1.92692 -0.00359 -0.01646 0.00138 -0.01512 1.91180 A12 1.91666 -0.00297 -0.01416 0.00020 -0.01399 1.90268 A13 2.04515 -0.00543 -0.01878 -0.00209 -0.02083 2.02432 A14 2.16724 0.00592 0.00905 -0.00075 0.00833 2.17557 A15 2.07070 -0.00049 0.00978 0.00277 0.01258 2.08328 A16 2.04535 -0.00581 -0.02040 -0.00224 -0.02263 2.02272 A17 2.16796 0.00580 0.00908 -0.00060 0.00848 2.17644 A18 2.06977 0.00000 0.01132 0.00282 0.01414 2.08391 A19 2.14546 -0.00245 -0.01452 -0.00127 -0.01578 2.12969 A20 2.10646 0.00410 0.01284 0.00167 0.01452 2.12098 A21 2.03126 -0.00166 0.00166 -0.00041 0.00126 2.03252 A22 2.14541 -0.00244 -0.01470 -0.00131 -0.01601 2.12940 A23 2.10653 0.00408 0.01290 0.00170 0.01460 2.12114 A24 2.03124 -0.00164 0.00180 -0.00040 0.00140 2.03264 D1 1.10407 0.00212 -0.01594 0.00246 -0.01347 1.09061 D2 -3.13714 0.00006 0.00027 0.00087 0.00114 -3.13600 D3 -1.02475 0.00132 -0.00688 0.00066 -0.00621 -1.03096 D4 -3.13698 -0.00020 -0.00060 0.00071 0.00011 -3.13687 D5 -1.09501 -0.00226 0.01560 -0.00087 0.01472 -1.08029 D6 1.01738 -0.00100 0.00846 -0.00108 0.00737 1.02475 D7 -1.02287 0.00108 -0.00727 0.00041 -0.00686 -1.02973 D8 1.01910 -0.00099 0.00893 -0.00117 0.00775 1.02685 D9 3.13149 0.00028 0.00179 -0.00139 0.00040 3.13189 D10 -2.50354 -0.00113 0.02640 -0.03033 -0.00392 -2.50746 D11 0.65323 -0.00134 0.00995 -0.02461 -0.01472 0.63851 D12 1.72926 -0.00034 0.01358 -0.02989 -0.01626 1.71301 D13 -1.39715 -0.00055 -0.00287 -0.02417 -0.02706 -1.42421 D14 -0.38148 -0.00078 0.01936 -0.02914 -0.00974 -0.39122 D15 2.77529 -0.00099 0.00291 -0.02342 -0.02054 2.75475 D16 -0.48895 -0.00079 0.01207 -0.03339 -0.02130 -0.51025 D17 2.66831 -0.00101 0.01189 -0.03240 -0.02050 2.64781 D18 -2.61196 -0.00125 0.01824 -0.03445 -0.01625 -2.62820 D19 0.54531 -0.00147 0.01805 -0.03346 -0.01545 0.52986 D20 1.62037 -0.00043 0.00584 -0.03412 -0.02825 1.59212 D21 -1.50555 -0.00064 0.00566 -0.03313 -0.02745 -1.53301 D22 -0.01923 -0.00011 -0.00307 -0.00128 -0.00439 -0.02363 D23 3.11960 0.00027 0.00404 -0.00450 -0.00051 3.11910 D24 3.13774 -0.00029 -0.01987 0.00456 -0.01526 3.12248 D25 -0.00660 0.00009 -0.01276 0.00133 -0.01138 -0.01798 D26 -0.02750 0.00020 0.00130 -0.00234 -0.00105 -0.02855 D27 3.11728 0.00029 0.00078 -0.00202 -0.00124 3.11604 D28 3.12997 0.00002 0.00137 -0.00130 0.00008 3.13005 D29 -0.00843 0.00012 0.00085 -0.00097 -0.00012 -0.00855 Item Value Threshold Converged? Maximum Force 0.036176 0.000450 NO RMS Force 0.008042 0.000300 NO Maximum Displacement 0.147560 0.001800 NO RMS Displacement 0.046291 0.001200 NO Predicted change in Energy=-1.156512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085232 -0.005104 -0.115595 2 1 0 0.075257 -0.039317 0.968393 3 1 0 1.120849 -0.019249 -0.445289 4 6 0 -0.629850 -1.257940 -0.667545 5 1 0 -1.665525 -1.247615 -0.346070 6 1 0 -0.611530 -1.220643 -1.754071 7 6 0 -0.568177 1.279907 -0.588084 8 1 0 -1.153870 1.207887 -1.488810 9 6 0 0.031276 -2.541359 -0.206280 10 1 0 1.089167 -2.482499 -0.013537 11 6 0 -0.458933 2.441152 0.018772 12 1 0 0.100274 2.558049 0.929128 13 1 0 -0.927121 3.324651 -0.371630 14 6 0 -0.590220 -3.689538 -0.050751 15 1 0 -1.646192 -3.793301 -0.221263 16 1 0 -0.066213 -4.574319 0.257103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084574 0.000000 3 H 1.086923 1.758455 0.000000 4 C 1.544535 2.158359 2.156085 0.000000 5 H 2.159191 2.493616 3.046738 1.084471 0.000000 6 H 2.155833 3.046148 2.481410 1.087320 1.759006 7 C 1.517051 2.139388 2.135651 2.539840 2.766065 8 H 2.211886 3.017303 2.787319 2.651297 2.756290 9 C 2.538449 2.764418 2.757777 1.515592 2.138329 10 H 2.675030 2.821584 2.501002 2.209591 3.037079 11 C 2.509649 2.709219 2.960513 3.766102 3.898202 12 H 2.767928 2.597784 3.094037 4.200502 4.384890 13 H 3.489653 3.757220 3.921897 4.601747 4.631578 14 C 3.746397 3.847808 4.068714 2.508919 2.684489 15 H 4.166465 4.297798 4.685101 2.767702 2.548817 16 H 4.586890 4.592623 4.759320 3.488700 3.740130 6 7 8 9 10 6 H 0.000000 7 C 2.759376 0.000000 8 H 2.502449 1.076815 0.000000 9 C 2.133811 3.886797 4.135976 0.000000 10 H 2.741188 4.151216 4.563616 1.076915 0.000000 11 C 4.071241 1.314800 2.068015 5.011624 5.161394 12 H 4.688788 2.093419 3.040105 5.224737 5.222418 13 H 4.761348 2.087264 2.404204 5.946086 6.157649 14 C 2.999533 4.998459 5.135220 1.314823 2.068494 15 H 3.168375 5.199434 5.182754 2.093199 3.040319 16 H 3.948333 5.936183 6.137191 2.087379 2.404965 11 12 13 14 15 11 C 0.000000 12 H 1.074767 0.000000 13 H 1.073399 1.826250 0.000000 14 C 6.132490 6.361548 7.029603 0.000000 15 H 6.351032 6.686793 7.155761 1.074672 0.000000 16 H 7.030495 7.165892 7.970583 1.073403 1.826242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619329 -0.453411 0.135297 2 1 0 -0.579996 -1.070874 -0.755485 3 1 0 -0.598349 -1.108366 1.002474 4 6 0 0.624991 0.460869 0.172028 5 1 0 0.607792 1.120652 -0.688476 6 1 0 0.582630 1.072955 1.069703 7 6 0 -1.911860 0.340764 0.144733 8 1 0 -1.848926 1.339700 0.541845 9 6 0 1.915940 -0.333141 0.176211 10 1 0 1.866605 -1.308637 0.629776 11 6 0 -3.069253 -0.109762 -0.286736 12 1 0 -3.177232 -1.093057 -0.706969 13 1 0 -3.958392 0.489579 -0.237672 14 6 0 3.059763 0.095232 -0.310539 15 1 0 3.154121 1.056748 -0.781181 16 1 0 3.950240 -0.502001 -0.259978 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2620272 1.2919270 1.2576129 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 211.5817275398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687927543 A.U. after 11 cycles Convg = 0.2785D-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 -0.002508941 0.000728141 -0.000525744 2 1 0.002029994 0.000061858 -0.000037373 3 1 0.000068462 -0.000540033 0.000537589 4 6 0.001391574 -0.000878109 0.002253565 5 1 -0.000622135 -0.000117141 -0.001946319 6 1 -0.000470487 0.000567280 0.000170371 7 6 -0.000470212 -0.001432658 -0.000119931 8 1 0.001527517 0.000144602 -0.000980240 9 6 0.000439334 0.001353976 -0.000674442 10 1 0.000243565 -0.000046452 -0.001377834 11 6 -0.000965372 0.001268295 0.000602773 12 1 0.000213985 0.000209801 -0.000069920 13 1 -0.000027184 0.000201437 0.000566932 14 6 -0.000328505 -0.001113328 0.001599486 15 1 -0.000032510 -0.000182773 -0.000086903 16 1 -0.000489085 -0.000224896 0.000087990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508941 RMS 0.000935534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001926305 RMS 0.000565988 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 13 12 14 Trust test= 8.31D-01 RLast= 1.39D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00010 0.00237 0.00251 0.01250 0.01302 Eigenvalues --- 0.02645 0.02681 0.02687 0.02808 0.04000 Eigenvalues --- 0.04034 0.04892 0.05344 0.09090 0.09461 Eigenvalues --- 0.12671 0.12695 0.14536 0.15788 0.16000 Eigenvalues --- 0.16000 0.16125 0.16193 0.20827 0.21993 Eigenvalues --- 0.22000 0.24736 0.28465 0.30825 0.32237 Eigenvalues --- 0.37155 0.37219 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37472 0.38130 Eigenvalues --- 0.53930 0.871881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66078812D-03. Quartic linear search produced a step of 0.22806. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.159 Iteration 1 RMS(Cart)= 0.04027962 RMS(Int)= 0.00073228 Iteration 2 RMS(Cart)= 0.00098238 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04955 -0.00006 0.00014 -0.00027 -0.00013 2.04942 R2 2.05399 -0.00009 0.00012 0.00022 0.00034 2.05433 R3 2.91875 0.00045 -0.00205 -0.00041 -0.00246 2.91629 R4 2.86681 0.00021 -0.00624 0.00177 -0.00447 2.86234 R5 2.04935 0.00002 0.00018 -0.00028 -0.00010 2.04925 R6 2.05474 -0.00016 0.00005 0.00032 0.00038 2.05511 R7 2.86405 -0.00003 -0.00574 0.00144 -0.00430 2.85975 R8 2.03489 -0.00002 0.00027 0.00019 0.00046 2.03535 R9 2.48461 0.00193 -0.00432 -0.00052 -0.00484 2.47977 R10 2.03508 -0.00001 0.00026 0.00023 0.00049 2.03557 R11 2.48466 0.00192 -0.00431 -0.00051 -0.00482 2.47983 R12 2.03101 0.00007 0.00023 0.00012 0.00035 2.03137 R13 2.02843 -0.00003 -0.00044 -0.00009 -0.00053 2.02790 R14 2.03084 0.00006 0.00025 0.00010 0.00035 2.03119 R15 2.02844 -0.00003 -0.00045 -0.00009 -0.00054 2.02790 A1 1.88758 -0.00075 -0.00273 -0.00036 -0.00309 1.88449 A2 1.90426 0.00002 0.00129 -0.00011 0.00118 1.90544 A3 1.91139 0.00031 0.00189 0.00143 0.00332 1.91471 A4 1.89882 0.00010 0.00108 -0.00106 0.00002 1.89884 A5 1.90385 0.00012 0.00140 -0.00040 0.00100 1.90485 A6 1.95667 0.00015 -0.00298 0.00046 -0.00251 1.95415 A7 1.90550 0.00009 0.00117 0.00001 0.00119 1.90669 A8 1.89808 0.00013 0.00110 -0.00108 0.00002 1.89810 A9 1.95645 0.00002 -0.00299 0.00033 -0.00265 1.95380 A10 1.88808 -0.00075 -0.00272 -0.00022 -0.00294 1.88513 A11 1.91180 0.00030 0.00194 0.00121 0.00315 1.91495 A12 1.90268 0.00018 0.00145 -0.00028 0.00116 1.90384 A13 2.02432 -0.00040 0.00140 -0.00293 -0.00155 2.02277 A14 2.17557 0.00030 -0.00106 -0.00072 -0.00180 2.17378 A15 2.08328 0.00010 -0.00033 0.00364 0.00329 2.08657 A16 2.02272 -0.00046 0.00152 -0.00320 -0.00168 2.02104 A17 2.17644 0.00032 -0.00104 -0.00054 -0.00157 2.17487 A18 2.08391 0.00014 -0.00048 0.00371 0.00323 2.08714 A19 2.12969 -0.00015 0.00115 -0.00180 -0.00065 2.12903 A20 2.12098 0.00061 -0.00089 0.00222 0.00132 2.12230 A21 2.03252 -0.00046 -0.00026 -0.00041 -0.00067 2.03185 A22 2.12940 -0.00015 0.00116 -0.00186 -0.00069 2.12871 A23 2.12114 0.00061 -0.00089 0.00224 0.00135 2.12249 A24 2.03264 -0.00046 -0.00027 -0.00039 -0.00066 2.03198 D1 1.09061 0.00084 0.00215 0.00188 0.00403 1.09463 D2 -3.13600 0.00006 0.00017 0.00101 0.00118 -3.13482 D3 -1.03096 0.00039 0.00084 0.00014 0.00097 -1.02999 D4 -3.13687 0.00001 0.00022 0.00078 0.00100 -3.13587 D5 -1.08029 -0.00076 -0.00175 -0.00010 -0.00185 -1.08214 D6 1.02475 -0.00044 -0.00109 -0.00097 -0.00206 1.02269 D7 -1.02973 0.00033 0.00082 -0.00015 0.00067 -1.02906 D8 1.02685 -0.00044 -0.00116 -0.00103 -0.00218 1.02467 D9 3.13189 -0.00012 -0.00049 -0.00190 -0.00239 3.12950 D10 -2.50746 -0.00120 -0.00954 -0.04096 -0.05050 -2.55796 D11 0.63851 -0.00100 -0.00661 -0.03629 -0.04290 0.59561 D12 1.71301 -0.00055 -0.00815 -0.04112 -0.04928 1.66373 D13 -1.42421 -0.00035 -0.00523 -0.03645 -0.04168 -1.46589 D14 -0.39122 -0.00086 -0.00856 -0.03981 -0.04837 -0.43959 D15 2.75475 -0.00066 -0.00564 -0.03514 -0.04078 2.71397 D16 -0.51025 -0.00078 -0.00881 -0.04725 -0.05606 -0.56632 D17 2.64781 -0.00086 -0.00857 -0.04610 -0.05467 2.59313 D18 -2.62820 -0.00111 -0.00967 -0.04832 -0.05799 -2.68619 D19 0.52986 -0.00119 -0.00943 -0.04717 -0.05660 0.47326 D20 1.59212 -0.00048 -0.00835 -0.04859 -0.05695 1.53517 D21 -1.53301 -0.00057 -0.00811 -0.04744 -0.05555 -1.58856 D22 -0.02363 0.00012 0.00000 -0.00174 -0.00174 -0.02537 D23 3.11910 0.00014 -0.00144 -0.00443 -0.00587 3.11322 D24 3.12248 0.00032 0.00303 0.00309 0.00612 3.12861 D25 -0.01798 0.00035 0.00158 0.00041 0.00199 -0.01599 D26 -0.02855 0.00014 -0.00066 -0.00275 -0.00341 -0.03196 D27 3.11604 0.00014 -0.00054 -0.00237 -0.00291 3.11313 D28 3.13005 0.00006 -0.00043 -0.00150 -0.00192 3.12812 D29 -0.00855 0.00006 -0.00030 -0.00112 -0.00142 -0.00997 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.154092 0.001800 NO RMS Displacement 0.040291 0.001200 NO Predicted change in Energy=-4.666178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093406 -0.008620 -0.125070 2 1 0 0.082987 -0.047573 0.958687 3 1 0 1.130258 -0.024790 -0.451366 4 6 0 -0.623254 -1.255845 -0.683994 5 1 0 -1.660377 -1.244031 -0.367457 6 1 0 -0.602798 -1.213315 -1.770489 7 6 0 -0.555510 1.276383 -0.596188 8 1 0 -1.099198 1.216145 -1.523997 9 6 0 0.035599 -2.539140 -0.226622 10 1 0 1.102316 -2.493452 -0.084028 11 6 0 -0.481905 2.423086 0.037552 12 1 0 0.040194 2.524914 0.971667 13 1 0 -0.939427 3.311750 -0.353002 14 6 0 -0.597718 -3.669884 -0.020756 15 1 0 -1.662530 -3.755557 -0.139721 16 1 0 -0.077620 -4.559311 0.279253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084507 0.000000 3 H 1.087103 1.756573 0.000000 4 C 1.543233 2.158031 2.155091 0.000000 5 H 2.158877 2.495894 3.046513 1.084417 0.000000 6 H 2.154854 3.045925 2.481161 1.087520 1.757248 7 C 1.514686 2.139667 2.134441 2.534655 2.761437 8 H 2.208925 3.026263 2.767839 2.653839 2.775784 9 C 2.533217 2.759549 2.751499 1.513315 2.138568 10 H 2.682159 2.847563 2.496000 2.206631 3.045301 11 C 2.504120 2.696618 2.971566 3.751685 3.873058 12 H 2.761242 2.572876 3.116769 4.180372 4.346280 13 H 3.484760 3.748454 3.927565 4.590473 4.612496 14 C 3.727384 3.813634 4.056851 2.503622 2.670994 15 H 4.138003 4.242932 4.670697 2.761320 2.521831 16 H 4.571817 4.565435 4.749174 3.484027 3.730205 6 7 8 9 10 6 H 0.000000 7 C 2.753146 0.000000 8 H 2.491876 1.077059 0.000000 9 C 2.132812 3.878685 4.131962 0.000000 10 H 2.718513 4.149982 4.547668 1.077175 0.000000 11 C 4.062885 1.312239 2.067896 4.996126 5.166903 12 H 4.680514 2.090900 3.039643 5.203898 5.237041 13 H 4.753819 2.085486 2.405892 5.932921 6.159662 14 C 3.016012 4.979805 5.136584 1.312271 2.068359 15 H 3.200849 5.172453 5.191472 2.090661 3.039800 16 H 3.958907 5.920312 6.136059 2.085622 2.406655 11 12 13 14 15 11 C 0.000000 12 H 1.074955 0.000000 13 H 1.073118 1.825792 0.000000 14 C 6.094350 6.306137 6.997883 0.000000 15 H 6.292927 6.601422 7.107404 1.074857 0.000000 16 H 6.998266 7.118957 7.943302 1.073120 1.825787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614959 -0.455140 0.150144 2 1 0 -0.570008 -1.077319 -0.737002 3 1 0 -0.590304 -1.107784 1.019189 4 6 0 0.621900 0.467078 0.185650 5 1 0 0.601544 1.125676 -0.675625 6 1 0 0.573458 1.082653 1.080871 7 6 0 -1.908992 0.332077 0.156809 8 1 0 -1.859398 1.314996 0.594375 9 6 0 1.914248 -0.320230 0.195948 10 1 0 1.879988 -1.270898 0.701281 11 6 0 -3.051318 -0.109838 -0.314120 12 1 0 -3.142680 -1.079353 -0.769335 13 1 0 -3.946679 0.479392 -0.261975 14 6 0 3.039772 0.087563 -0.341598 15 1 0 3.114166 1.023378 -0.865079 16 1 0 3.936008 -0.499799 -0.283696 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7634639 1.3006460 1.2704502 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 211.9380159403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688392869 A.U. after 11 cycles Convg = 0.1745D-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 -0.002107414 0.000443437 -0.000332235 2 1 0.001680907 0.000210816 -0.000012459 3 1 0.000007892 -0.000468392 0.000224725 4 6 0.001149970 -0.000755986 0.001942954 5 1 -0.000540228 -0.000270047 -0.001592512 6 1 -0.000179632 0.000475713 0.000160948 7 6 -0.000018870 -0.003492541 -0.001889954 8 1 0.001402124 0.000328183 -0.000637003 9 6 0.001819326 0.003562340 -0.001520459 10 1 0.000031274 -0.000258695 -0.001411561 11 6 -0.000752112 0.004398571 0.002163866 12 1 -0.000017290 0.000208472 -0.000081172 13 1 -0.000270864 0.000377907 0.000545135 14 6 -0.001947203 -0.004102869 0.002312378 15 1 0.000122983 -0.000255246 -0.000176970 16 1 -0.000380862 -0.000401663 0.000304318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004398571 RMS 0.001493085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005566857 RMS 0.001120094 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 13 12 14 15 Trust test= 9.97D-01 RLast= 1.79D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.594 Quartic linear search produced a step of 1.18739. Iteration 1 RMS(Cart)= 0.04786364 RMS(Int)= 0.00103390 Iteration 2 RMS(Cart)= 0.00138467 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04942 -0.00004 -0.00015 0.00000 -0.00015 2.04927 R2 2.05433 -0.00005 0.00040 0.00000 0.00040 2.05473 R3 2.91629 0.00158 -0.00292 0.00000 -0.00292 2.91337 R4 2.86234 0.00137 -0.00530 0.00000 -0.00530 2.85704 R5 2.04925 0.00005 -0.00012 0.00000 -0.00012 2.04913 R6 2.05511 -0.00015 0.00045 0.00000 0.00045 2.05556 R7 2.85975 0.00093 -0.00511 0.00000 -0.00511 2.85464 R8 2.03535 -0.00018 0.00055 0.00000 0.00055 2.03589 R9 2.47977 0.00557 -0.00574 0.00000 -0.00574 2.47403 R10 2.03557 -0.00017 0.00058 0.00000 0.00058 2.03615 R11 2.47983 0.00555 -0.00573 0.00000 -0.00573 2.47410 R12 2.03137 -0.00006 0.00042 0.00000 0.00042 2.03179 R13 2.02790 0.00023 -0.00063 0.00000 -0.00063 2.02727 R14 2.03119 -0.00008 0.00042 0.00000 0.00042 2.03160 R15 2.02790 0.00023 -0.00064 0.00000 -0.00064 2.02727 A1 1.88449 -0.00043 -0.00367 0.00000 -0.00368 1.88081 A2 1.90544 -0.00026 0.00141 0.00000 0.00141 1.90685 A3 1.91471 -0.00012 0.00395 0.00000 0.00395 1.91866 A4 1.89884 -0.00014 0.00003 0.00000 0.00003 1.89887 A5 1.90485 -0.00023 0.00119 0.00000 0.00118 1.90603 A6 1.95415 0.00113 -0.00298 0.00000 -0.00298 1.95117 A7 1.90669 -0.00015 0.00142 0.00000 0.00142 1.90811 A8 1.89810 -0.00010 0.00003 0.00000 0.00003 1.89813 A9 1.95380 0.00093 -0.00315 0.00000 -0.00315 1.95065 A10 1.88513 -0.00044 -0.00350 0.00000 -0.00350 1.88163 A11 1.91495 -0.00013 0.00374 0.00000 0.00374 1.91869 A12 1.90384 -0.00016 0.00138 0.00000 0.00138 1.90522 A13 2.02277 -0.00055 -0.00184 0.00000 -0.00186 2.02092 A14 2.17378 0.00100 -0.00213 0.00000 -0.00216 2.17162 A15 2.08657 -0.00045 0.00391 0.00000 0.00389 2.09046 A16 2.02104 -0.00062 -0.00200 0.00000 -0.00200 2.01904 A17 2.17487 0.00098 -0.00187 0.00000 -0.00187 2.17300 A18 2.08714 -0.00035 0.00384 0.00000 0.00384 2.09098 A19 2.12903 -0.00009 -0.00078 0.00000 -0.00078 2.12825 A20 2.12230 0.00059 0.00157 0.00000 0.00156 2.12386 A21 2.03185 -0.00050 -0.00080 0.00000 -0.00080 2.03104 A22 2.12871 -0.00008 -0.00082 0.00000 -0.00082 2.12789 A23 2.12249 0.00058 0.00160 0.00000 0.00160 2.12409 A24 2.03198 -0.00050 -0.00078 0.00000 -0.00078 2.03120 D1 1.09463 0.00070 0.00478 0.00000 0.00478 1.09942 D2 -3.13482 0.00003 0.00140 0.00000 0.00140 -3.13342 D3 -1.02999 0.00036 0.00115 0.00000 0.00115 -1.02884 D4 -3.13587 -0.00004 0.00118 0.00000 0.00118 -3.13469 D5 -1.08214 -0.00071 -0.00220 0.00000 -0.00220 -1.08434 D6 1.02269 -0.00038 -0.00245 0.00000 -0.00245 1.02024 D7 -1.02906 0.00030 0.00079 0.00000 0.00079 -1.02827 D8 1.02467 -0.00037 -0.00259 0.00000 -0.00259 1.02208 D9 3.12950 -0.00005 -0.00284 0.00000 -0.00284 3.12666 D10 -2.55796 -0.00116 -0.05996 0.00000 -0.05995 -2.61790 D11 0.59561 -0.00117 -0.05094 0.00000 -0.05095 0.54466 D12 1.66373 -0.00044 -0.05851 0.00000 -0.05850 1.60523 D13 -1.46589 -0.00044 -0.04949 0.00000 -0.04951 -1.51539 D14 -0.43959 -0.00083 -0.05743 0.00000 -0.05742 -0.49702 D15 2.71397 -0.00083 -0.04842 0.00000 -0.04843 2.66555 D16 -0.56632 -0.00078 -0.06657 0.00000 -0.06657 -0.63289 D17 2.59313 -0.00092 -0.06492 0.00000 -0.06492 2.52821 D18 -2.68619 -0.00111 -0.06886 0.00000 -0.06885 -2.75505 D19 0.47326 -0.00126 -0.06720 0.00000 -0.06720 0.40606 D20 1.53517 -0.00042 -0.06762 0.00000 -0.06762 1.46756 D21 -1.58856 -0.00056 -0.06596 0.00000 -0.06597 -1.65453 D22 -0.02537 0.00006 -0.00207 0.00000 -0.00208 -0.02746 D23 3.11322 0.00036 -0.00697 0.00000 -0.00699 3.10623 D24 3.12861 0.00006 0.00727 0.00000 0.00728 3.13589 D25 -0.01599 0.00036 0.00236 0.00000 0.00238 -0.01361 D26 -0.03196 0.00029 -0.00405 0.00000 -0.00405 -0.03601 D27 3.11313 0.00028 -0.00346 0.00000 -0.00346 3.10967 D28 3.12812 0.00014 -0.00228 0.00000 -0.00228 3.12584 D29 -0.00997 0.00014 -0.00169 0.00000 -0.00169 -0.01166 Item Value Threshold Converged? Maximum Force 0.005567 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.182225 0.001800 NO RMS Displacement 0.047875 0.001200 NO Predicted change in Energy=-4.769266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102881 -0.013145 -0.135849 2 1 0 0.091822 -0.057958 0.947596 3 1 0 1.141188 -0.032148 -0.458051 4 6 0 -0.616127 -1.253218 -0.703338 5 1 0 -1.654949 -1.239194 -0.392735 6 1 0 -0.593017 -1.204252 -1.789747 7 6 0 -0.540082 1.272229 -0.605094 8 1 0 -1.032447 1.227815 -1.562320 9 6 0 0.039422 -2.536737 -0.250813 10 1 0 1.113340 -2.508591 -0.167887 11 6 0 -0.509370 2.400383 0.058478 12 1 0 -0.032345 2.482793 1.018511 13 1 0 -0.953838 3.295642 -0.331173 14 6 0 -0.604926 -3.645108 0.014589 15 1 0 -1.676637 -3.707358 -0.043292 16 1 0 -0.090491 -4.540394 0.305595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084428 0.000000 3 H 1.087316 1.754331 0.000000 4 C 1.541687 2.157642 2.153911 0.000000 5 H 2.158507 2.498603 3.046245 1.084354 0.000000 6 H 2.153692 3.045659 2.480869 1.087757 1.755153 7 C 1.511879 2.139988 2.133000 2.528501 2.755952 8 H 2.205396 3.035931 2.744378 2.658327 2.800281 9 C 2.527007 2.753774 2.744049 1.510610 2.138844 10 H 2.692453 2.879826 2.493540 2.203117 3.053744 11 C 2.497545 2.682425 2.984686 3.733706 3.842195 12 H 2.753277 2.544772 3.143619 4.154918 4.298563 13 H 3.478918 3.738354 3.934388 4.576536 4.589126 14 C 3.703347 3.771419 4.040518 2.497335 2.656480 15 H 4.101520 4.174617 4.649660 2.753751 2.492873 16 H 4.552829 4.531846 4.735448 3.478471 3.719290 6 7 8 9 10 6 H 0.000000 7 C 2.745754 0.000000 8 H 2.481889 1.077348 0.000000 9 C 2.131622 3.869052 4.128052 0.000000 10 H 2.691353 4.149645 4.528750 1.077482 0.000000 11 C 4.051707 1.309199 2.067731 4.977147 5.175176 12 H 4.668508 2.087907 3.039056 5.178032 5.256809 13 H 4.744120 2.083369 2.407864 5.916897 6.163522 14 C 3.035382 4.956654 5.139533 1.309239 2.068189 15 H 3.238808 5.138450 5.203688 2.087649 3.039167 16 H 3.971502 5.900684 6.135848 2.083532 2.408655 11 12 13 14 15 11 C 0.000000 12 H 1.075178 0.000000 13 H 1.072785 1.825245 0.000000 14 C 6.046405 6.235934 6.958110 0.000000 15 H 6.219113 6.492233 7.046086 1.075077 0.000000 16 H 6.957794 7.059517 7.909127 1.072783 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609320 -0.456317 0.169763 2 1 0 -0.557384 -1.088652 -0.709690 3 1 0 -0.579682 -1.101527 1.044452 4 6 0 0.617966 0.476280 0.198582 5 1 0 0.593223 1.128847 -0.667077 6 1 0 0.562008 1.100607 1.087571 7 6 0 -1.905637 0.321720 0.169294 8 1 0 -1.873712 1.286029 0.648635 9 6 0 1.912472 -0.302014 0.219981 10 1 0 1.898119 -1.216575 0.789490 11 6 0 -3.028853 -0.111821 -0.344934 12 1 0 -3.098940 -1.065964 -0.835551 13 1 0 -3.932113 0.464596 -0.292663 14 6 0 3.014571 0.075183 -0.377686 15 1 0 3.063219 0.973603 -0.966129 16 1 0 3.918060 -0.499152 -0.309037 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1697825 1.3115263 1.2867555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3708779081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688861765 A.U. after 11 cycles Convg = 0.2060D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001574185 0.000097442 -0.000140901 2 1 0.001240579 0.000380525 0.000018586 3 1 -0.000062391 -0.000370825 -0.000125400 4 6 0.000859760 -0.000598238 0.001488596 5 1 -0.000440485 -0.000439325 -0.001140378 6 1 0.000132029 0.000356171 0.000168529 7 6 0.000821697 -0.005866429 -0.004136476 8 1 0.001189038 0.000510781 -0.000229417 9 6 0.003554921 0.006090044 -0.002921780 10 1 -0.000234505 -0.000490567 -0.001374886 11 6 -0.000729562 0.008097521 0.004245098 12 1 -0.000274013 0.000210511 -0.000129745 13 1 -0.000579843 0.000581289 0.000513324 14 6 -0.003958467 -0.007594397 0.003507454 15 1 0.000294062 -0.000365130 -0.000329910 16 1 -0.000238636 -0.000599374 0.000587305 ------------------------------------------------------------------- Cartesian Forces: Max 0.008097521 RMS 0.002482572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009968960 RMS 0.001933195 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 12 14 15 16 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04789776 RMS(Int)= 0.00103594 Iteration 2 RMS(Cart)= 0.00138462 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04927 -0.00001 -0.00015 0.00000 -0.00015 2.04912 R2 2.05473 -0.00002 0.00040 0.00000 0.00040 2.05513 R3 2.91337 0.00295 -0.00292 0.00000 -0.00292 2.91044 R4 2.85704 0.00274 -0.00530 0.00000 -0.00530 2.85173 R5 2.04913 0.00009 -0.00012 0.00000 -0.00012 2.04901 R6 2.05556 -0.00015 0.00045 0.00000 0.00045 2.05601 R7 2.85464 0.00210 -0.00511 0.00000 -0.00511 2.84953 R8 2.03589 -0.00036 0.00055 0.00000 0.00055 2.03644 R9 2.47403 0.00997 -0.00574 0.00000 -0.00574 2.46828 R10 2.03615 -0.00035 0.00058 0.00000 0.00058 2.03673 R11 2.47410 0.00993 -0.00573 0.00000 -0.00573 2.46838 R12 2.03179 -0.00022 0.00042 0.00000 0.00042 2.03221 R13 2.02727 0.00054 -0.00063 0.00000 -0.00063 2.02664 R14 2.03160 -0.00025 0.00042 0.00000 0.00042 2.03202 R15 2.02727 0.00055 -0.00064 0.00000 -0.00064 2.02663 A1 1.88081 -0.00004 -0.00368 0.00000 -0.00368 1.87714 A2 1.90685 -0.00060 0.00141 0.00000 0.00141 1.90827 A3 1.91866 -0.00064 0.00395 0.00000 0.00395 1.92261 A4 1.89887 -0.00042 0.00003 0.00000 0.00003 1.89890 A5 1.90603 -0.00064 0.00118 0.00000 0.00118 1.90721 A6 1.95117 0.00227 -0.00298 0.00000 -0.00298 1.94819 A7 1.90811 -0.00044 0.00142 0.00000 0.00142 1.90953 A8 1.89813 -0.00037 0.00003 0.00000 0.00003 1.89816 A9 1.95065 0.00198 -0.00315 0.00000 -0.00315 1.94750 A10 1.88163 -0.00007 -0.00350 0.00000 -0.00350 1.87813 A11 1.91869 -0.00062 0.00374 0.00000 0.00375 1.92244 A12 1.90522 -0.00054 0.00138 0.00000 0.00137 1.90659 A13 2.02092 -0.00074 -0.00186 0.00000 -0.00188 2.01904 A14 2.17162 0.00184 -0.00216 0.00000 -0.00218 2.16944 A15 2.09046 -0.00110 0.00389 0.00000 0.00386 2.09432 A16 2.01904 -0.00081 -0.00200 0.00000 -0.00200 2.01705 A17 2.17300 0.00177 -0.00187 0.00000 -0.00187 2.17113 A18 2.09098 -0.00095 0.00384 0.00000 0.00384 2.09482 A19 2.12825 -0.00001 -0.00078 0.00000 -0.00079 2.12746 A20 2.12386 0.00056 0.00156 0.00000 0.00155 2.12542 A21 2.03104 -0.00055 -0.00080 0.00000 -0.00081 2.03024 A22 2.12789 0.00001 -0.00082 0.00000 -0.00082 2.12706 A23 2.12409 0.00054 0.00160 0.00000 0.00160 2.12569 A24 2.03120 -0.00055 -0.00078 0.00000 -0.00078 2.03042 D1 1.09942 0.00054 0.00478 0.00000 0.00478 1.10420 D2 -3.13342 -0.00001 0.00140 0.00000 0.00140 -3.13202 D3 -1.02884 0.00032 0.00115 0.00000 0.00115 -1.02768 D4 -3.13469 -0.00010 0.00118 0.00000 0.00118 -3.13351 D5 -1.08434 -0.00064 -0.00220 0.00000 -0.00220 -1.08654 D6 1.02024 -0.00032 -0.00245 0.00000 -0.00245 1.01779 D7 -1.02827 0.00026 0.00079 0.00000 0.00079 -1.02748 D8 1.02208 -0.00029 -0.00259 0.00000 -0.00259 1.01949 D9 3.12666 0.00004 -0.00284 0.00000 -0.00284 3.12382 D10 -2.61790 -0.00109 -0.05995 0.00000 -0.05993 -2.67784 D11 0.54466 -0.00135 -0.05095 0.00000 -0.05096 0.49370 D12 1.60523 -0.00028 -0.05850 0.00000 -0.05849 1.54674 D13 -1.51539 -0.00054 -0.04951 0.00000 -0.04952 -1.56491 D14 -0.49702 -0.00078 -0.05742 0.00000 -0.05741 -0.55443 D15 2.66555 -0.00104 -0.04843 0.00000 -0.04844 2.61710 D16 -0.63289 -0.00073 -0.06657 0.00000 -0.06657 -0.69945 D17 2.52821 -0.00097 -0.06492 0.00000 -0.06492 2.46329 D18 -2.75505 -0.00108 -0.06885 0.00000 -0.06885 -2.82389 D19 0.40606 -0.00131 -0.06720 0.00000 -0.06720 0.33885 D20 1.46756 -0.00030 -0.06762 0.00000 -0.06762 1.39994 D21 -1.65453 -0.00053 -0.06597 0.00000 -0.06597 -1.72050 D22 -0.02746 0.00003 -0.00208 0.00000 -0.00210 -0.02956 D23 3.10623 0.00065 -0.00699 0.00000 -0.00701 3.09923 D24 3.13589 -0.00025 0.00728 0.00000 0.00730 -3.13999 D25 -0.01361 0.00037 0.00238 0.00000 0.00240 -0.01121 D26 -0.03601 0.00050 -0.00405 0.00000 -0.00406 -0.04007 D27 3.10967 0.00048 -0.00346 0.00000 -0.00346 3.10621 D28 3.12584 0.00025 -0.00228 0.00000 -0.00228 3.12356 D29 -0.01166 0.00024 -0.00169 0.00000 -0.00168 -0.01335 Item Value Threshold Converged? Maximum Force 0.009969 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.180741 0.001800 NO RMS Displacement 0.047904 0.001200 NO Predicted change in Energy=-3.667348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112082 -0.018050 -0.146070 2 1 0 0.100254 -0.068964 0.937018 3 1 0 1.151828 -0.040365 -0.464113 4 6 0 -0.609783 -1.250432 -0.722420 5 1 0 -1.650277 -1.233700 -0.417828 6 1 0 -0.583882 -1.194803 -1.808682 7 6 0 -0.524248 1.268100 -0.613188 8 1 0 -0.963857 1.241368 -1.596717 9 6 0 0.041799 -2.534571 -0.274971 10 1 0 1.119302 -2.525924 -0.251638 11 6 0 -0.536961 2.376417 0.077844 12 1 0 -0.106016 2.437865 1.061204 13 1 0 -0.968001 3.278717 -0.309729 14 6 0 -0.610280 -3.618861 0.049508 15 1 0 -1.684942 -3.655704 0.052352 16 1 0 -0.102593 -4.520333 0.331900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084348 0.000000 3 H 1.087530 1.752083 0.000000 4 C 1.540141 2.157255 2.152733 0.000000 5 H 2.158139 2.501314 3.045979 1.084290 0.000000 6 H 2.152532 3.045394 2.480582 1.087994 1.753051 7 C 1.509072 2.140300 2.131557 2.522351 2.750475 8 H 2.201853 3.044522 2.720617 2.664364 2.826112 9 C 2.520800 2.748008 2.736605 1.507906 2.139111 10 H 2.704638 2.913419 2.494836 2.199602 3.060724 11 C 2.490957 2.669103 2.997759 3.714803 3.810263 12 H 2.745286 2.518365 3.170234 4.127788 4.248843 13 H 3.473044 3.728608 3.941296 4.561998 4.564985 14 C 3.677757 3.727506 4.021750 2.491050 2.643670 15 H 4.062166 4.102957 4.624357 2.746192 2.467463 16 H 4.532669 4.496887 4.719886 3.472907 3.709363 6 7 8 9 10 6 H 0.000000 7 C 2.738367 0.000000 8 H 2.474720 1.077636 0.000000 9 C 2.130429 3.859418 4.125054 0.000000 10 H 2.664040 4.150493 4.510130 1.077790 0.000000 11 C 4.039158 1.306159 2.067542 4.957544 5.185047 12 H 4.654125 2.084911 3.038427 5.150954 5.278651 13 H 4.733581 2.081245 2.409802 5.900442 6.168797 14 C 3.054444 4.932440 5.143627 1.306208 2.068008 15 H 3.275945 5.102353 5.217346 2.084638 3.038519 16 H 3.984078 5.880216 6.136655 2.081440 2.410646 11 12 13 14 15 11 C 0.000000 12 H 1.075401 0.000000 13 H 1.072452 1.824694 0.000000 14 C 5.995793 6.161310 6.916184 0.000000 15 H 6.140439 6.375137 6.980780 1.075297 0.000000 16 H 6.915083 6.996314 7.873105 1.072447 1.824708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603195 -0.455167 0.194008 2 1 0 -0.543963 -1.107204 -0.670371 3 1 0 -0.567902 -1.082900 1.081380 4 6 0 0.613744 0.488745 0.205080 5 1 0 0.583917 1.125387 -0.672122 6 1 0 0.549983 1.131511 1.080590 7 6 0 -1.902301 0.312538 0.178236 8 1 0 -1.889836 1.262129 0.687570 9 6 0 1.910912 -0.279033 0.245748 10 1 0 1.918488 -1.145878 0.886180 11 6 0 -3.005226 -0.118299 -0.373116 12 1 0 -3.052532 -1.061508 -0.887514 13 1 0 -3.916856 0.444724 -0.327409 14 6 0 2.987889 0.056418 -0.412867 15 1 0 3.008752 0.905477 -1.072356 16 1 0 3.899007 -0.502945 -0.328479 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5845778 1.3230131 1.3041656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8146663795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689219538 A.U. after 11 cycles Convg = 0.2211D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975066 -0.000264788 0.000010672 2 1 0.000772509 0.000540450 0.000050209 3 1 -0.000131721 -0.000262038 -0.000450312 4 6 0.000557324 -0.000410854 0.000933274 5 1 -0.000337169 -0.000592834 -0.000655996 6 1 0.000406014 0.000228052 0.000198403 7 6 0.001998699 -0.008142811 -0.006523054 8 1 0.000905140 0.000656175 0.000171111 9 6 0.005375470 0.008479913 -0.004754057 10 1 -0.000506128 -0.000702112 -0.001253533 11 6 -0.000972671 0.011761892 0.006559404 12 1 -0.000506960 0.000219687 -0.000212970 13 1 -0.000910273 0.000777662 0.000472264 14 6 -0.006038060 -0.011002636 0.005088903 15 1 0.000439434 -0.000503068 -0.000529840 16 1 -0.000076541 -0.000782689 0.000895523 ------------------------------------------------------------------- Cartesian Forces: Max 0.011761892 RMS 0.003577826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014457346 RMS 0.002789321 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.525 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04792135 RMS(Int)= 0.00103822 Iteration 2 RMS(Cart)= 0.00138507 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04912 0.00002 -0.00015 0.00000 -0.00015 2.04897 R2 2.05513 0.00001 0.00040 0.00000 0.00040 2.05554 R3 2.91044 0.00434 -0.00292 0.00000 -0.00292 2.90752 R4 2.85173 0.00413 -0.00530 0.00000 -0.00530 2.84643 R5 2.04901 0.00013 -0.00012 0.00000 -0.00012 2.04889 R6 2.05601 -0.00018 0.00045 0.00000 0.00045 2.05646 R7 2.84953 0.00333 -0.00511 0.00000 -0.00511 2.84442 R8 2.03644 -0.00054 0.00055 0.00000 0.00055 2.03698 R9 2.46828 0.01446 -0.00574 0.00000 -0.00574 2.46254 R10 2.03673 -0.00054 0.00058 0.00000 0.00058 2.03731 R11 2.46838 0.01439 -0.00573 0.00000 -0.00573 2.46265 R12 2.03221 -0.00039 0.00042 0.00000 0.00042 2.03263 R13 2.02664 0.00085 -0.00063 0.00000 -0.00063 2.02601 R14 2.03202 -0.00042 0.00042 0.00000 0.00042 2.03243 R15 2.02663 0.00086 -0.00064 0.00000 -0.00064 2.02600 A1 1.87714 0.00034 -0.00368 0.00000 -0.00368 1.87346 A2 1.90827 -0.00095 0.00141 0.00000 0.00142 1.90968 A3 1.92261 -0.00115 0.00395 0.00000 0.00395 1.92656 A4 1.89890 -0.00070 0.00003 0.00000 0.00003 1.89893 A5 1.90721 -0.00104 0.00118 0.00000 0.00118 1.90839 A6 1.94819 0.00341 -0.00298 0.00000 -0.00298 1.94521 A7 1.90953 -0.00073 0.00142 0.00000 0.00143 1.91096 A8 1.89816 -0.00063 0.00003 0.00000 0.00003 1.89820 A9 1.94750 0.00299 -0.00315 0.00000 -0.00314 1.94436 A10 1.87813 0.00029 -0.00350 0.00000 -0.00350 1.87463 A11 1.92244 -0.00111 0.00375 0.00000 0.00375 1.92619 A12 1.90659 -0.00091 0.00137 0.00000 0.00137 1.90796 A13 2.01904 -0.00094 -0.00188 0.00000 -0.00190 2.01714 A14 2.16944 0.00270 -0.00218 0.00000 -0.00220 2.16724 A15 2.09432 -0.00175 0.00386 0.00000 0.00384 2.09816 A16 2.01705 -0.00099 -0.00200 0.00000 -0.00200 2.01505 A17 2.17113 0.00255 -0.00187 0.00000 -0.00187 2.16926 A18 2.09482 -0.00155 0.00384 0.00000 0.00384 2.09865 A19 2.12746 0.00008 -0.00079 0.00000 -0.00079 2.12667 A20 2.12542 0.00053 0.00155 0.00000 0.00155 2.12697 A21 2.03024 -0.00060 -0.00081 0.00000 -0.00081 2.02942 A22 2.12706 0.00010 -0.00082 0.00000 -0.00082 2.12624 A23 2.12569 0.00050 0.00160 0.00000 0.00160 2.12729 A24 2.03042 -0.00060 -0.00078 0.00000 -0.00078 2.02965 D1 1.10420 0.00037 0.00478 0.00000 0.00478 1.10898 D2 -3.13202 -0.00006 0.00140 0.00000 0.00140 -3.13061 D3 -1.02768 0.00028 0.00115 0.00000 0.00116 -1.02653 D4 -3.13351 -0.00016 0.00118 0.00000 0.00118 -3.13233 D5 -1.08654 -0.00058 -0.00220 0.00000 -0.00220 -1.08874 D6 1.01779 -0.00025 -0.00245 0.00000 -0.00245 1.01535 D7 -1.02748 0.00023 0.00079 0.00000 0.00079 -1.02668 D8 1.01949 -0.00020 -0.00259 0.00000 -0.00259 1.01690 D9 3.12382 0.00014 -0.00284 0.00000 -0.00283 3.12099 D10 -2.67784 -0.00099 -0.05993 0.00000 -0.05992 -2.73775 D11 0.49370 -0.00152 -0.05096 0.00000 -0.05097 0.44273 D12 1.54674 -0.00010 -0.05849 0.00000 -0.05848 1.48826 D13 -1.56491 -0.00063 -0.04952 0.00000 -0.04953 -1.61445 D14 -0.55443 -0.00070 -0.05741 0.00000 -0.05740 -0.61183 D15 2.61710 -0.00123 -0.04844 0.00000 -0.04845 2.56865 D16 -0.69945 -0.00065 -0.06657 0.00000 -0.06657 -0.76602 D17 2.46329 -0.00100 -0.06492 0.00000 -0.06493 2.39836 D18 -2.82389 -0.00099 -0.06885 0.00000 -0.06884 -2.89274 D19 0.33885 -0.00133 -0.06720 0.00000 -0.06720 0.27165 D20 1.39994 -0.00014 -0.06762 0.00000 -0.06762 1.33232 D21 -1.72050 -0.00049 -0.06597 0.00000 -0.06598 -1.78648 D22 -0.02956 0.00002 -0.00210 0.00000 -0.00212 -0.03168 D23 3.09923 0.00097 -0.00701 0.00000 -0.00702 3.09221 D24 -3.13999 -0.00055 0.00730 0.00000 0.00732 -3.13268 D25 -0.01121 0.00040 0.00240 0.00000 0.00241 -0.00879 D26 -0.04007 0.00075 -0.00406 0.00000 -0.00406 -0.04413 D27 3.10621 0.00072 -0.00346 0.00000 -0.00347 3.10274 D28 3.12356 0.00038 -0.00228 0.00000 -0.00228 3.12129 D29 -0.01335 0.00035 -0.00168 0.00000 -0.00168 -0.01503 Item Value Threshold Converged? Maximum Force 0.014457 0.000450 NO RMS Force 0.002789 0.000300 NO Maximum Displacement 0.178547 0.001800 NO RMS Displacement 0.047922 0.001200 NO Predicted change in Energy=-2.341427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120987 -0.023334 -0.155686 2 1 0 0.108249 -0.080578 0.926995 3 1 0 1.162150 -0.049452 -0.469506 4 6 0 -0.604236 -1.247477 -0.741177 5 1 0 -1.646370 -1.227524 -0.442672 6 1 0 -0.575396 -1.184970 -1.827229 7 6 0 -0.508022 1.263986 -0.620431 8 1 0 -0.893593 1.256638 -1.627011 9 6 0 0.042708 -2.532622 -0.299024 10 1 0 1.120131 -2.545308 -0.334992 11 6 0 -0.564595 2.351296 0.095583 12 1 0 -0.180638 2.390367 1.099584 13 1 0 -0.981889 3.261022 -0.288740 14 6 0 -0.613773 -3.591252 0.083865 15 1 0 -1.687402 -3.600846 0.146835 16 1 0 -0.113886 -4.499185 0.358077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084269 0.000000 3 H 1.087744 1.749827 0.000000 4 C 1.538594 2.156870 2.151555 0.000000 5 H 2.157773 2.504029 3.045712 1.084227 0.000000 6 H 2.151372 3.045128 2.480298 1.088232 1.750942 7 C 1.506265 2.140601 2.130111 2.516204 2.745006 8 H 2.198294 3.052013 2.696622 2.671895 2.853138 9 C 2.514597 2.742250 2.729166 1.505202 2.139369 10 H 2.718601 2.948120 2.499831 2.196086 3.066216 11 C 2.484357 2.656686 3.010742 3.694984 3.777289 12 H 2.737268 2.493755 3.196536 4.098994 4.197149 13 H 3.467136 3.719234 3.948268 4.546854 4.540075 14 C 3.650657 3.681985 4.000559 2.484767 2.632624 15 H 4.019998 4.028064 4.594804 2.738642 2.445784 16 H 4.511359 4.460616 4.702476 3.467334 3.700469 6 7 8 9 10 6 H 0.000000 7 C 2.730987 0.000000 8 H 2.470383 1.077925 0.000000 9 C 2.129232 3.849784 4.122948 0.000000 10 H 2.636685 4.152479 4.492126 1.078098 0.000000 11 C 4.025234 1.303119 2.067328 4.937326 5.196194 12 H 4.637360 2.081914 3.037757 5.122676 5.301971 13 H 4.722185 2.079115 2.411705 5.883555 6.175281 14 C 3.073100 4.907194 5.148537 1.303177 2.067816 15 H 3.312091 5.064211 5.231808 2.081628 3.037855 16 H 3.996570 5.858921 6.138242 2.079344 2.412628 11 12 13 14 15 11 C 0.000000 12 H 1.075624 0.000000 13 H 1.072119 1.824139 0.000000 14 C 5.942763 6.082686 6.872263 0.000000 15 H 6.057336 6.250817 6.911780 1.075517 0.000000 16 H 6.870308 6.929662 7.835344 1.072111 1.824168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596590 -0.447263 0.229982 2 1 0 -0.529784 -1.141423 -0.600269 3 1 0 -0.554970 -1.032419 1.145978 4 6 0 0.609234 0.507796 0.196476 5 1 0 0.573623 1.103778 -0.708557 6 1 0 0.537420 1.191831 1.039795 7 6 0 -1.898948 0.307789 0.179054 8 1 0 -1.907505 1.255862 0.691897 9 6 0 1.909529 -0.246198 0.276238 10 1 0 1.940873 -1.040033 1.005031 11 6 0 -2.980562 -0.136427 -0.396188 12 1 0 -3.003773 -1.082207 -0.907977 13 1 0 -3.900940 0.412899 -0.372035 14 6 0 2.959848 0.023008 -0.446691 15 1 0 2.951091 0.796812 -1.193609 16 1 0 3.878893 -0.517328 -0.333488 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0166152 1.3351978 1.3225654 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2696841915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689444904 A.U. after 11 cycles Convg = 0.3054D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306758 -0.000651338 0.000125239 2 1 0.000277871 0.000689025 0.000081500 3 1 -0.000201136 -0.000144970 -0.000748393 4 6 0.000234558 -0.000177782 0.000270700 5 1 -0.000229828 -0.000728837 -0.000143142 6 1 0.000642296 0.000095129 0.000251990 7 6 0.003516732 -0.010302264 -0.009029576 8 1 0.000549922 0.000766437 0.000556608 9 6 0.007257199 0.010696422 -0.007014208 10 1 -0.000773997 -0.000896048 -0.001048036 11 6 -0.001496894 0.015376265 0.009089532 12 1 -0.000712320 0.000239011 -0.000326138 13 1 -0.001261622 0.000966997 0.000418659 14 6 -0.008153862 -0.014306917 0.007062344 15 1 0.000547641 -0.000669913 -0.000771062 16 1 0.000110196 -0.000951216 0.001223984 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376265 RMS 0.004726811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019031955 RMS 0.003669146 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.00030 0.00236 0.00238 0.01242 0.01402 Eigenvalues --- 0.02470 0.02681 0.02689 0.02824 0.04059 Eigenvalues --- 0.04064 0.04301 0.05349 0.08999 0.09381 Eigenvalues --- 0.12625 0.12641 0.14447 0.15758 0.16000 Eigenvalues --- 0.16000 0.16097 0.16313 0.20669 0.21899 Eigenvalues --- 0.21996 0.23694 0.24935 0.28573 0.32255 Eigenvalues --- 0.37027 0.37218 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37363 0.38292 Eigenvalues --- 0.53930 0.891281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.24612574D-03. Quartic linear search produced a step of 0.93224. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.09066825 RMS(Int)= 0.00391601 Iteration 2 RMS(Cart)= 0.00523620 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04897 0.00004 -0.00014 -0.00078 -0.00092 2.04806 R2 2.05554 0.00003 0.00038 0.00027 0.00065 2.05618 R3 2.90752 0.00576 -0.00272 0.00585 0.00313 2.91065 R4 2.84643 0.00555 -0.00495 0.01919 0.01424 2.86067 R5 2.04889 0.00017 -0.00011 -0.00097 -0.00108 2.04781 R6 2.05646 -0.00023 0.00042 0.00064 0.00106 2.05752 R7 2.84442 0.00464 -0.00476 0.01739 0.01263 2.85705 R8 2.03698 -0.00072 0.00051 -0.00060 -0.00009 2.03689 R9 2.46254 0.01903 -0.00536 0.01193 0.00657 2.46911 R10 2.03731 -0.00073 0.00054 -0.00053 0.00002 2.03733 R11 2.46265 0.01892 -0.00534 0.01192 0.00658 2.46923 R12 2.03263 -0.00055 0.00039 -0.00068 -0.00028 2.03235 R13 2.02601 0.00116 -0.00059 0.00127 0.00069 2.02670 R14 2.03243 -0.00059 0.00039 -0.00078 -0.00039 2.03204 R15 2.02600 0.00117 -0.00059 0.00129 0.00070 2.02669 A1 1.87346 0.00073 -0.00343 0.01359 0.01016 1.88362 A2 1.90968 -0.00131 0.00132 -0.00424 -0.00292 1.90676 A3 1.92656 -0.00167 0.00368 -0.00633 -0.00264 1.92392 A4 1.89893 -0.00098 0.00003 -0.00481 -0.00477 1.89416 A5 1.90839 -0.00143 0.00110 -0.00633 -0.00523 1.90316 A6 1.94521 0.00453 -0.00278 0.00833 0.00556 1.95077 A7 1.91096 -0.00102 0.00133 -0.00367 -0.00233 1.90864 A8 1.89820 -0.00089 0.00003 -0.00501 -0.00498 1.89322 A9 1.94436 0.00398 -0.00293 0.00830 0.00537 1.94973 A10 1.87463 0.00064 -0.00327 0.01363 0.01036 1.88499 A11 1.92619 -0.00158 0.00349 -0.00650 -0.00301 1.92318 A12 1.90796 -0.00125 0.00128 -0.00654 -0.00526 1.90270 A13 2.01714 -0.00114 -0.00177 -0.00678 -0.00856 2.00857 A14 2.16724 0.00358 -0.00205 0.00197 -0.00010 2.16714 A15 2.09816 -0.00240 0.00358 0.00508 0.00865 2.10680 A16 2.01505 -0.00115 -0.00186 -0.00753 -0.00940 2.00565 A17 2.16926 0.00332 -0.00174 0.00201 0.00026 2.16952 A18 2.09865 -0.00216 0.00358 0.00547 0.00904 2.10769 A19 2.12667 0.00017 -0.00074 -0.00516 -0.00591 2.12076 A20 2.12697 0.00049 0.00144 0.00341 0.00485 2.13182 A21 2.02942 -0.00065 -0.00076 0.00181 0.00104 2.03047 A22 2.12624 0.00019 -0.00077 -0.00526 -0.00603 2.12021 A23 2.12729 0.00045 0.00149 0.00341 0.00490 2.13219 A24 2.02965 -0.00064 -0.00073 0.00184 0.00112 2.03076 D1 1.10898 0.00020 0.00446 -0.01031 -0.00585 1.10313 D2 -3.13061 -0.00011 0.00131 0.00112 0.00243 -3.12819 D3 -1.02653 0.00024 0.00108 -0.00510 -0.00403 -1.03055 D4 -3.13233 -0.00022 0.00110 0.00088 0.00198 -3.13034 D5 -1.08874 -0.00053 -0.00205 0.01232 0.01026 -1.07848 D6 1.01535 -0.00018 -0.00228 0.00609 0.00381 1.01916 D7 -1.02668 0.00019 0.00074 -0.00493 -0.00419 -1.03088 D8 1.01690 -0.00012 -0.00241 0.00650 0.00409 1.02099 D9 3.12099 0.00023 -0.00264 0.00027 -0.00237 3.11862 D10 -2.73775 -0.00085 -0.05586 -0.04229 -0.09814 -2.83590 D11 0.44273 -0.00167 -0.04752 -0.05047 -0.09799 0.34473 D12 1.48826 0.00012 -0.05452 -0.05130 -0.10581 1.38245 D13 -1.61445 -0.00070 -0.04618 -0.05947 -0.10566 -1.72011 D14 -0.61183 -0.00059 -0.05351 -0.04641 -0.09991 -0.71174 D15 2.56865 -0.00141 -0.04517 -0.05459 -0.09976 2.46889 D16 -0.76602 -0.00053 -0.06206 -0.06739 -0.12944 -0.89546 D17 2.39836 -0.00101 -0.06053 -0.06442 -0.12495 2.27341 D18 -2.89274 -0.00085 -0.06418 -0.06388 -0.12804 -3.02078 D19 0.27165 -0.00133 -0.06265 -0.06090 -0.12356 0.14809 D20 1.33232 0.00006 -0.06304 -0.07269 -0.13572 1.19660 D21 -1.78648 -0.00043 -0.06151 -0.06971 -0.13123 -1.91771 D22 -0.03168 0.00005 -0.00198 -0.00524 -0.00723 -0.03890 D23 3.09221 0.00132 -0.00655 -0.00149 -0.00804 3.08416 D24 -3.13268 -0.00084 0.00682 -0.01353 -0.00669 -3.13937 D25 -0.00879 0.00044 0.00225 -0.00977 -0.00751 -0.01631 D26 -0.04413 0.00105 -0.00378 -0.00445 -0.00825 -0.05238 D27 3.10274 0.00101 -0.00323 -0.00410 -0.00734 3.09540 D28 3.12129 0.00053 -0.00212 -0.00117 -0.00328 3.11800 D29 -0.01503 0.00048 -0.00157 -0.00082 -0.00237 -0.01740 Item Value Threshold Converged? Maximum Force 0.019032 0.000450 NO RMS Force 0.003669 0.000300 NO Maximum Displacement 0.340193 0.001800 NO RMS Displacement 0.090459 0.001200 NO Predicted change in Energy=-1.417571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140326 -0.029544 -0.176948 2 1 0 0.115994 -0.095809 0.904535 3 1 0 1.181555 -0.062417 -0.491103 4 6 0 -0.590486 -1.245480 -0.776769 5 1 0 -1.632751 -1.219803 -0.481255 6 1 0 -0.546631 -1.173371 -1.862287 7 6 0 -0.472897 1.276371 -0.635356 8 1 0 -0.760479 1.306520 -1.673724 9 6 0 0.042768 -2.548226 -0.343598 10 1 0 1.108545 -2.607584 -0.494953 11 6 0 -0.618442 2.326660 0.128126 12 1 0 -0.333981 2.311492 1.165187 13 1 0 -1.010227 3.252957 -0.244295 14 6 0 -0.619388 -3.560240 0.151109 15 1 0 -1.678858 -3.506123 0.326858 16 1 0 -0.140624 -4.484641 0.408943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083785 0.000000 3 H 1.088086 1.756229 0.000000 4 C 1.540251 2.155839 2.149738 0.000000 5 H 2.157111 2.498377 3.043019 1.083654 0.000000 6 H 2.149562 3.042288 2.470019 1.088794 1.757573 7 C 1.513801 2.144979 2.133161 2.528548 2.756790 8 H 2.199285 3.063030 2.654069 2.710375 2.926628 9 C 2.526075 2.752735 2.738219 1.511885 2.142667 10 H 2.772160 3.041832 2.546217 2.195781 3.072594 11 C 2.494092 2.647747 3.054689 3.685078 3.738659 12 H 2.739844 2.462827 3.267352 4.060670 4.107021 13 H 3.478954 3.715160 3.982026 4.549247 4.522087 14 C 3.626376 3.620873 3.986301 2.493974 2.627629 15 H 3.955989 3.896851 4.550838 2.740994 2.425372 16 H 4.502232 4.424173 4.702585 3.478570 3.698386 6 7 8 9 10 6 H 0.000000 7 C 2.740808 0.000000 8 H 2.496227 1.077878 0.000000 9 C 2.131674 3.870217 4.156142 0.000000 10 H 2.581895 4.195924 4.494771 1.078106 0.000000 11 C 4.027048 1.306596 2.075457 4.942088 5.264739 12 H 4.621157 2.081521 3.041592 5.102474 5.388345 13 H 4.735525 2.085317 2.427809 5.896812 6.236824 14 C 3.123492 4.902325 5.199546 1.306659 2.076223 15 H 3.393527 5.025180 5.292190 2.081123 3.041769 16 H 4.035819 5.864318 6.185408 2.085582 2.429155 11 12 13 14 15 11 C 0.000000 12 H 1.075474 0.000000 13 H 1.072483 1.824912 0.000000 14 C 5.886945 5.965488 6.835843 0.000000 15 H 5.931722 6.029604 6.816043 1.075311 0.000000 16 H 6.833812 6.840812 7.813664 1.072478 1.824938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587370 -0.161596 0.494337 2 1 0 -0.509122 -1.230568 0.333821 3 1 0 -0.534233 0.020914 1.565690 4 6 0 0.604403 0.541985 -0.181699 5 1 0 0.558219 0.378201 -1.251908 6 1 0 0.520714 1.612445 -0.001189 7 6 0 -1.912267 0.350753 -0.028865 8 1 0 -1.961079 1.416305 -0.183904 9 6 0 1.926300 0.052135 0.364588 10 1 0 2.008368 0.070454 1.439410 11 6 0 -2.956682 -0.403702 -0.246094 12 1 0 -2.922936 -1.467785 -0.093668 13 1 0 -3.896001 0.001231 -0.568474 14 6 0 2.928511 -0.341664 -0.375582 15 1 0 2.852110 -0.384895 -1.447304 16 1 0 3.866601 -0.643771 0.047417 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9324940 1.3404637 1.3340555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9079789152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690607832 A.U. after 13 cycles Convg = 0.7108D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089673 0.001901927 -0.000439757 2 1 0.001117333 0.000802207 0.000173103 3 1 -0.000151525 0.000204641 0.000462465 4 6 0.000794906 -0.002266630 0.000675590 5 1 -0.000581547 -0.000642942 -0.000807821 6 1 -0.000696642 -0.000351107 0.000735475 7 6 0.005438401 -0.011067565 -0.006449613 8 1 0.000311434 0.001689929 0.000670429 9 6 0.004486316 0.010856681 -0.008331156 10 1 -0.000893545 -0.001796881 -0.000206144 11 6 -0.001679594 0.010170922 0.007073590 12 1 -0.000393656 0.000673581 -0.000398061 13 1 -0.001576872 0.000248651 0.000152560 14 6 -0.005783062 -0.009010589 0.006439452 15 1 0.000218149 -0.001187982 -0.001110395 16 1 0.000479576 -0.000224843 0.001360283 ------------------------------------------------------------------- Cartesian Forces: Max 0.011067565 RMS 0.003939873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013313516 RMS 0.002545160 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 8.20D-01 RLast= 4.04D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.647 Quartic linear search produced a step of 0.74288. Iteration 1 RMS(Cart)= 0.06710837 RMS(Int)= 0.00218145 Iteration 2 RMS(Cart)= 0.00291238 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04806 0.00010 -0.00068 0.00000 -0.00068 2.04738 R2 2.05618 -0.00028 0.00048 0.00000 0.00048 2.05666 R3 2.91065 0.00507 0.00233 0.00000 0.00233 2.91298 R4 2.86067 0.00031 0.01058 0.00000 0.01058 2.87125 R5 2.04781 0.00032 -0.00080 0.00000 -0.00080 2.04701 R6 2.05752 -0.00078 0.00079 0.00000 0.00079 2.05831 R7 2.85705 0.00002 0.00938 0.00000 0.00938 2.86643 R8 2.03689 -0.00068 -0.00007 0.00000 -0.00007 2.03683 R9 2.46911 0.01331 0.00488 0.00000 0.00488 2.47399 R10 2.03733 -0.00076 0.00001 0.00000 0.00001 2.03734 R11 2.46923 0.01318 0.00489 0.00000 0.00489 2.47412 R12 2.03235 -0.00050 -0.00021 0.00000 -0.00021 2.03214 R13 2.02670 0.00074 0.00051 0.00000 0.00051 2.02721 R14 2.03204 -0.00046 -0.00029 0.00000 -0.00029 2.03175 R15 2.02669 0.00073 0.00052 0.00000 0.00052 2.02721 A1 1.88362 -0.00028 0.00755 0.00000 0.00755 1.89117 A2 1.90676 -0.00022 -0.00217 0.00000 -0.00216 1.90460 A3 1.92392 -0.00079 -0.00196 0.00000 -0.00196 1.92196 A4 1.89416 0.00028 -0.00355 0.00000 -0.00354 1.89062 A5 1.90316 -0.00074 -0.00389 0.00000 -0.00388 1.89928 A6 1.95077 0.00169 0.00413 0.00000 0.00414 1.95491 A7 1.90864 0.00002 -0.00173 0.00000 -0.00172 1.90691 A8 1.89322 0.00039 -0.00370 0.00000 -0.00369 1.88953 A9 1.94973 0.00104 0.00399 0.00000 0.00400 1.95372 A10 1.88499 -0.00038 0.00770 0.00000 0.00770 1.89269 A11 1.92318 -0.00058 -0.00223 0.00000 -0.00223 1.92095 A12 1.90270 -0.00053 -0.00391 0.00000 -0.00390 1.89880 A13 2.00857 0.00019 -0.00636 0.00000 -0.00636 2.00222 A14 2.16714 0.00286 -0.00007 0.00000 -0.00007 2.16707 A15 2.10680 -0.00301 0.00642 0.00000 0.00642 2.11322 A16 2.00565 0.00039 -0.00698 0.00000 -0.00698 1.99867 A17 2.16952 0.00250 0.00019 0.00000 0.00019 2.16971 A18 2.10769 -0.00287 0.00671 0.00000 0.00671 2.11440 A19 2.12076 0.00092 -0.00439 0.00000 -0.00439 2.11637 A20 2.13182 -0.00037 0.00360 0.00000 0.00360 2.13542 A21 2.03047 -0.00054 0.00078 0.00000 0.00077 2.03124 A22 2.12021 0.00095 -0.00448 0.00000 -0.00448 2.11574 A23 2.13219 -0.00041 0.00364 0.00000 0.00364 2.13584 A24 2.03076 -0.00054 0.00083 0.00000 0.00083 2.03159 D1 1.10313 0.00009 -0.00435 0.00000 -0.00435 1.09878 D2 -3.12819 -0.00014 0.00180 0.00000 0.00180 -3.12638 D3 -1.03055 0.00011 -0.00299 0.00000 -0.00299 -1.03354 D4 -3.13034 -0.00021 0.00147 0.00000 0.00147 -3.12887 D5 -1.07848 -0.00043 0.00763 0.00000 0.00763 -1.07085 D6 1.01916 -0.00019 0.00283 0.00000 0.00283 1.02199 D7 -1.03088 0.00011 -0.00312 0.00000 -0.00312 -1.03400 D8 1.02099 -0.00011 0.00304 0.00000 0.00304 1.02403 D9 3.11862 0.00013 -0.00176 0.00000 -0.00176 3.11686 D10 -2.83590 -0.00085 -0.07291 0.00000 -0.07291 -2.90880 D11 0.34473 -0.00169 -0.07280 0.00000 -0.07280 0.27193 D12 1.38245 0.00041 -0.07860 0.00000 -0.07860 1.30385 D13 -1.72011 -0.00043 -0.07849 0.00000 -0.07849 -1.79860 D14 -0.71174 -0.00052 -0.07422 0.00000 -0.07422 -0.78596 D15 2.46889 -0.00136 -0.07411 0.00000 -0.07411 2.39478 D16 -0.89546 -0.00022 -0.09616 0.00000 -0.09614 -0.99161 D17 2.27341 -0.00093 -0.09283 0.00000 -0.09284 2.18057 D18 -3.02078 -0.00056 -0.09512 0.00000 -0.09511 -3.11589 D19 0.14809 -0.00127 -0.09179 0.00000 -0.09180 0.05629 D20 1.19660 0.00057 -0.10082 0.00000 -0.10081 1.09579 D21 -1.91771 -0.00014 -0.09749 0.00000 -0.09750 -2.01521 D22 -0.03890 0.00043 -0.00537 0.00000 -0.00537 -0.04427 D23 3.08416 0.00170 -0.00598 0.00000 -0.00598 3.07818 D24 -3.13937 -0.00053 -0.00497 0.00000 -0.00497 3.13884 D25 -0.01631 0.00074 -0.00558 0.00000 -0.00558 -0.02189 D26 -0.05238 0.00161 -0.00613 0.00000 -0.00615 -0.05852 D27 3.09540 0.00148 -0.00545 0.00000 -0.00547 3.08993 D28 3.11800 0.00081 -0.00244 0.00000 -0.00242 3.11559 D29 -0.01740 0.00068 -0.00176 0.00000 -0.00175 -0.01915 Item Value Threshold Converged? Maximum Force 0.013314 0.000450 NO RMS Force 0.002545 0.000300 NO Maximum Displacement 0.243803 0.001800 NO RMS Displacement 0.066977 0.001200 NO Predicted change in Energy=-4.454263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154058 -0.034954 -0.190634 2 1 0 0.120803 -0.108428 0.889784 3 1 0 1.195298 -0.073944 -0.504932 4 6 0 -0.582273 -1.243381 -0.801933 5 1 0 -1.624612 -1.212299 -0.508765 6 1 0 -0.526925 -1.163691 -1.886814 7 6 0 -0.445496 1.285699 -0.643389 8 1 0 -0.658125 1.346049 -1.698326 9 6 0 0.038922 -2.560131 -0.376352 10 1 0 1.086523 -2.657319 -0.611749 11 6 0 -0.658226 2.306390 0.148373 12 1 0 -0.449485 2.248558 1.201695 13 1 0 -1.030472 3.245366 -0.212951 14 6 0 -0.619093 -3.534811 0.199095 15 1 0 -1.657916 -3.430525 0.455873 16 1 0 -0.158556 -4.471821 0.445495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083425 0.000000 3 H 1.088340 1.760955 0.000000 4 C 1.541482 2.155073 2.148383 0.000000 5 H 2.156621 2.494182 3.041012 1.083229 0.000000 6 H 2.148211 3.040170 2.462356 1.089212 1.762469 7 C 1.519400 2.148233 2.135416 2.537734 2.765580 8 H 2.199986 3.069290 2.622164 2.741244 2.982330 9 C 2.534614 2.760553 2.744970 1.516849 2.145117 10 H 2.814894 3.111923 2.587870 2.195511 3.073913 11 C 2.501324 2.643468 3.086802 3.675558 3.707682 12 H 2.741764 2.444974 3.318418 4.028126 4.035360 13 H 3.487708 3.713408 4.007134 4.549356 4.506804 14 C 3.605365 3.572758 3.970550 2.500813 2.627964 15 H 3.902707 3.793211 4.508948 2.742751 2.419125 16 H 4.493126 4.394842 4.698676 3.486895 3.699246 6 7 8 9 10 6 H 0.000000 7 C 2.748136 0.000000 8 H 2.520225 1.077843 0.000000 9 C 2.133477 3.885406 4.182311 0.000000 10 H 2.541639 4.230304 4.500155 1.078112 0.000000 11 C 4.025008 1.309179 2.081479 4.944126 5.316046 12 H 4.603078 2.081213 3.044368 5.084512 5.451195 13 H 4.742907 2.089921 2.439752 5.905430 6.283502 14 C 3.159387 4.896656 5.236842 1.309246 2.082447 15 H 3.450487 4.992105 5.334398 2.080731 3.044603 16 H 4.064369 5.866604 6.220382 2.090213 2.441394 11 12 13 14 15 11 C 0.000000 12 H 1.075363 0.000000 13 H 1.072753 1.825486 0.000000 14 C 5.841553 5.872081 6.805132 0.000000 15 H 5.831478 5.853934 6.738586 1.075157 0.000000 16 H 6.803095 6.769045 7.794150 1.072752 1.825510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579583 -0.105056 0.522688 2 1 0 0.492539 0.916626 0.872544 3 1 0 0.516649 -0.768512 1.383124 4 6 0 -0.600159 -0.418830 -0.418545 5 1 0 -0.544816 0.225239 -1.287739 6 1 0 -0.507439 -1.452505 -0.749150 7 6 0 1.921937 -0.311688 -0.158460 8 1 0 2.002175 -1.222329 -0.729459 9 6 0 -1.938832 -0.245270 0.273308 10 1 0 -2.061169 -0.837391 1.165918 11 6 0 2.937291 0.507040 -0.045796 12 1 0 2.859696 1.417558 0.521073 13 1 0 3.890764 0.304098 -0.493572 14 6 0 -2.902984 0.523356 -0.166861 15 1 0 -2.774078 1.132371 -1.043472 16 1 0 -3.855338 0.587529 0.322730 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2027248 1.3528244 1.3364034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6623038140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691039561 A.U. after 13 cycles Convg = 0.4458D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001647299 0.003705077 -0.000880879 2 1 0.001700721 0.000827433 0.000263176 3 1 -0.000142551 0.000450048 0.001417141 4 6 0.001218101 -0.003597482 0.000913247 5 1 -0.000824049 -0.000505247 -0.001271861 6 1 -0.001760734 -0.000658807 0.001126262 7 6 0.006431245 -0.011666157 -0.004441938 8 1 0.000048168 0.002367438 0.000816833 9 6 0.002495412 0.010899879 -0.008807770 10 1 -0.000950101 -0.002466603 0.000547838 11 6 -0.001412072 0.006561673 0.005316763 12 1 -0.000126677 0.001013564 -0.000371671 13 1 -0.001784870 -0.000268112 -0.000117398 14 6 -0.003908131 -0.005383572 0.005409003 15 1 -0.000145862 -0.001573280 -0.001313076 16 1 0.000808698 0.000294149 0.001394329 ------------------------------------------------------------------- Cartesian Forces: Max 0.011666157 RMS 0.003586031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009156676 RMS 0.002051235 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Eigenvalues --- 0.00160 0.00226 0.00238 0.01280 0.01434 Eigenvalues --- 0.02609 0.02682 0.02704 0.02830 0.04044 Eigenvalues --- 0.04053 0.04415 0.05372 0.09049 0.09393 Eigenvalues --- 0.12653 0.12674 0.14473 0.15977 0.16000 Eigenvalues --- 0.16000 0.16164 0.16933 0.21011 0.21998 Eigenvalues --- 0.22015 0.24941 0.28427 0.28655 0.32544 Eigenvalues --- 0.37147 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37301 0.37408 0.38567 Eigenvalues --- 0.53930 0.711191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56256629D-03. Quartic linear search produced a step of 0.60242. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.09360154 RMS(Int)= 0.00402057 Iteration 2 RMS(Cart)= 0.00658389 RMS(Int)= 0.00006905 Iteration 3 RMS(Cart)= 0.00002155 RMS(Int)= 0.00006784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04738 0.00015 -0.00041 0.00082 0.00041 2.04779 R2 2.05666 -0.00056 0.00029 0.00013 0.00042 2.05709 R3 2.91298 0.00460 0.00140 0.00516 0.00656 2.91954 R4 2.87125 -0.00333 0.00637 -0.01000 -0.00362 2.86763 R5 2.04701 0.00043 -0.00048 0.00132 0.00084 2.04784 R6 2.05831 -0.00126 0.00048 -0.00144 -0.00096 2.05735 R7 2.86643 -0.00301 0.00565 -0.00671 -0.00105 2.86538 R8 2.03683 -0.00068 -0.00004 -0.00007 -0.00011 2.03672 R9 2.47399 0.00916 0.00294 0.00327 0.00621 2.48020 R10 2.03734 -0.00082 0.00001 -0.00034 -0.00034 2.03700 R11 2.47412 0.00900 0.00294 0.00301 0.00596 2.48007 R12 2.03214 -0.00044 -0.00013 0.00088 0.00076 2.03290 R13 2.02721 0.00042 0.00031 -0.00041 -0.00010 2.02711 R14 2.03175 -0.00033 -0.00017 0.00124 0.00107 2.03282 R15 2.02721 0.00041 0.00031 -0.00047 -0.00016 2.02704 A1 1.89117 -0.00101 0.00455 -0.02224 -0.01768 1.87349 A2 1.90460 0.00054 -0.00130 0.00301 0.00168 1.90628 A3 1.92196 -0.00015 -0.00118 0.00552 0.00432 1.92628 A4 1.89062 0.00119 -0.00213 0.00730 0.00515 1.89577 A5 1.89928 -0.00025 -0.00234 0.00365 0.00129 1.90057 A6 1.95491 -0.00033 0.00249 0.00185 0.00431 1.95922 A7 1.90691 0.00072 -0.00104 0.00305 0.00200 1.90891 A8 1.88953 0.00129 -0.00222 0.00697 0.00474 1.89426 A9 1.95372 -0.00103 0.00241 -0.00120 0.00118 1.95491 A10 1.89269 -0.00113 0.00464 -0.02264 -0.01799 1.87470 A11 1.92095 0.00015 -0.00134 0.00730 0.00595 1.92690 A12 1.89880 0.00000 -0.00235 0.00568 0.00332 1.90212 A13 2.00222 0.00120 -0.00383 -0.00232 -0.00620 1.99602 A14 2.16707 0.00233 -0.00004 0.00496 0.00487 2.17194 A15 2.11322 -0.00349 0.00387 -0.00202 0.00180 2.11503 A16 1.99867 0.00164 -0.00421 0.00062 -0.00390 1.99477 A17 2.16971 0.00185 0.00011 0.00354 0.00334 2.17305 A18 2.11440 -0.00346 0.00404 -0.00286 0.00087 2.11527 A19 2.11637 0.00147 -0.00264 0.00263 -0.00004 2.11633 A20 2.13542 -0.00099 0.00217 0.00394 0.00608 2.14150 A21 2.03124 -0.00047 0.00047 -0.00634 -0.00590 2.02534 A22 2.11574 0.00151 -0.00270 0.00279 0.00009 2.11583 A23 2.13584 -0.00103 0.00219 0.00362 0.00582 2.14165 A24 2.03159 -0.00048 0.00050 -0.00639 -0.00589 2.02570 D1 1.09878 0.00004 -0.00262 0.00235 -0.00026 1.09852 D2 -3.12638 -0.00018 0.00109 -0.01909 -0.01800 3.13881 D3 -1.03354 0.00004 -0.00180 -0.00822 -0.01002 -1.04356 D4 -3.12887 -0.00019 0.00089 -0.01844 -0.01756 3.13676 D5 -1.07085 -0.00041 0.00460 -0.03988 -0.03529 -1.10614 D6 1.02199 -0.00020 0.00171 -0.02901 -0.02731 0.99467 D7 -1.03400 0.00008 -0.00188 -0.00797 -0.00984 -1.04383 D8 1.02403 -0.00014 0.00183 -0.02940 -0.02757 0.99645 D9 3.11686 0.00007 -0.00106 -0.01854 -0.01959 3.09727 D10 -2.90880 -0.00079 -0.04392 -0.10483 -0.14877 -3.05757 D11 0.27193 -0.00166 -0.04385 -0.12309 -0.16694 0.10499 D12 1.30385 0.00067 -0.04735 -0.08322 -0.13058 1.17326 D13 -1.79860 -0.00020 -0.04729 -0.10149 -0.14875 -1.94736 D14 -0.78596 -0.00044 -0.04471 -0.09587 -0.14059 -0.92656 D15 2.39478 -0.00131 -0.04465 -0.11414 -0.15877 2.23601 D16 -0.99161 0.00003 -0.05792 -0.00040 -0.05833 -1.04994 D17 2.18057 -0.00086 -0.05593 -0.04843 -0.10433 2.07624 D18 -3.11589 -0.00030 -0.05729 -0.00857 -0.06589 3.10140 D19 0.05629 -0.00119 -0.05530 -0.05660 -0.11189 -0.05560 D20 1.09579 0.00100 -0.06073 0.01125 -0.04949 1.04630 D21 -2.01521 0.00011 -0.05874 -0.03678 -0.09549 -2.11070 D22 -0.04427 0.00075 -0.00323 0.02963 0.02642 -0.01785 D23 3.07818 0.00201 -0.00360 0.04475 0.04117 3.11935 D24 3.13884 -0.00028 -0.00299 0.01025 0.00723 -3.13711 D25 -0.02189 0.00098 -0.00336 0.02536 0.02198 0.00009 D26 -0.05852 0.00206 -0.00370 0.06308 0.05940 0.00088 D27 3.08993 0.00185 -0.00330 0.05825 0.05498 -3.13828 D28 3.11559 0.00103 -0.00146 0.01195 0.01046 3.12605 D29 -0.01915 0.00082 -0.00105 0.00712 0.00604 -0.01310 Item Value Threshold Converged? Maximum Force 0.009157 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.364884 0.001800 NO RMS Displacement 0.093005 0.001200 NO Predicted change in Energy=-9.051583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186279 -0.043889 -0.212581 2 1 0 0.168893 -0.123038 0.868027 3 1 0 1.226659 -0.109548 -0.526059 4 6 0 -0.588609 -1.233322 -0.822238 5 1 0 -1.626134 -1.182546 -0.513516 6 1 0 -0.566546 -1.141265 -1.906817 7 6 0 -0.376156 1.294865 -0.653212 8 1 0 -0.465037 1.410003 -1.721135 9 6 0 0.015551 -2.567015 -0.428037 10 1 0 1.038490 -2.700214 -0.740760 11 6 0 -0.713943 2.263732 0.165177 12 1 0 -0.621878 2.151591 1.231110 13 1 0 -1.090780 3.207501 -0.178304 14 6 0 -0.614376 -3.497020 0.250690 15 1 0 -1.630613 -3.358829 0.575259 16 1 0 -0.157374 -4.430246 0.516866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083643 0.000000 3 H 1.088563 1.750007 0.000000 4 C 1.544954 2.159523 2.155409 0.000000 5 H 2.161468 2.500669 3.047936 1.083673 0.000000 6 H 2.154394 3.045886 2.487272 1.088702 1.750919 7 C 1.517482 2.149813 2.134844 2.542723 2.778404 8 H 2.194026 3.075036 2.568867 2.794719 3.086714 9 C 2.538057 2.770618 2.741448 1.516291 2.149230 10 H 2.839242 3.160100 2.606349 2.192227 3.074927 11 C 2.505637 2.640089 3.142642 3.635944 3.628988 12 H 2.749090 2.435382 3.408442 3.959165 3.894705 13 H 3.493363 3.711343 4.061313 4.515278 4.435255 14 C 3.574882 3.518292 3.932902 2.505228 2.639026 15 H 3.861427 3.714066 4.464833 2.748918 2.433446 16 H 4.459856 4.333798 4.655284 3.492776 3.710323 6 7 8 9 10 6 H 0.000000 7 C 2.746363 0.000000 8 H 2.560030 1.077784 0.000000 9 C 2.135039 3.888220 4.209482 0.000000 10 H 2.523123 4.239050 4.485043 1.077934 0.000000 11 C 3.988595 1.312464 2.085421 4.921400 5.341582 12 H 4.548907 2.084473 3.048000 5.042254 5.494097 13 H 4.708964 2.096282 2.450078 5.884842 6.304858 14 C 3.194794 4.882208 5.290489 1.312398 2.085627 15 H 3.494357 4.973899 5.419756 2.084089 3.047916 16 H 4.105978 5.847550 6.261934 2.096276 2.450453 11 12 13 14 15 11 C 0.000000 12 H 1.075763 0.000000 13 H 1.072699 1.822432 0.000000 14 C 5.762248 5.733070 6.735102 0.000000 15 H 5.711536 5.640250 6.631437 1.075723 0.000000 16 H 6.726276 6.636752 7.725909 1.072665 1.822574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568744 -0.198087 0.525351 2 1 0 0.472438 0.765025 1.012611 3 1 0 0.477691 -0.961953 1.295539 4 6 0 -0.587254 -0.375229 -0.484190 5 1 0 -0.511080 0.383087 -1.254580 6 1 0 -0.478119 -1.344028 -0.968741 7 6 0 1.930490 -0.323376 -0.132451 8 1 0 2.065679 -1.225531 -0.706435 9 6 0 -1.944405 -0.310492 0.188928 10 1 0 -2.102460 -1.065580 0.941791 11 6 0 2.895319 0.558670 -0.015561 12 1 0 2.763064 1.457578 0.560405 13 1 0 3.855256 0.432114 -0.477284 14 6 0 -2.866500 0.583402 -0.081409 15 1 0 -2.703846 1.345827 -0.822646 16 1 0 -3.816988 0.604137 0.415333 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3094527 1.3784159 1.3483638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6996942563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691957402 A.U. after 13 cycles Convg = 0.2110D-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 0.001806274 0.002886784 0.001103684 2 1 -0.000192452 0.000655705 0.000224735 3 1 -0.000519582 -0.000012958 -0.000065825 4 6 -0.001670420 -0.003015502 -0.002522872 5 1 -0.000082289 -0.000483492 0.000530063 6 1 -0.000206597 -0.000125961 0.000688962 7 6 0.004501010 -0.008767532 -0.002641808 8 1 -0.001016514 0.002569740 0.000969845 9 6 0.002037669 0.009335038 -0.003419566 10 1 -0.000877433 -0.002836678 0.000856718 11 6 -0.001559198 0.002427467 0.004030412 12 1 -0.000265410 0.000452507 -0.000636968 13 1 -0.000344311 -0.000153021 -0.001273968 14 6 -0.003309913 -0.002287367 0.002887644 15 1 0.000453952 -0.000699066 -0.000439398 16 1 0.001245214 0.000054338 -0.000291656 ------------------------------------------------------------------- Cartesian Forces: Max 0.009335038 RMS 0.002550327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003966215 RMS 0.001368266 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.01D+00 RLast= 4.38D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00135 0.00229 0.00238 0.01357 0.01469 Eigenvalues --- 0.02672 0.02684 0.02736 0.03148 0.03978 Eigenvalues --- 0.04020 0.04951 0.05340 0.09106 0.09815 Eigenvalues --- 0.12714 0.12784 0.14607 0.15600 0.16000 Eigenvalues --- 0.16000 0.16073 0.16401 0.20493 0.21950 Eigenvalues --- 0.21998 0.24924 0.28490 0.29964 0.30503 Eigenvalues --- 0.37139 0.37178 0.37227 0.37229 0.37230 Eigenvalues --- 0.37230 0.37233 0.37235 0.37409 0.37850 Eigenvalues --- 0.53932 0.620651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.29881565D-04. Quartic linear search produced a step of 0.47785. Iteration 1 RMS(Cart)= 0.11184819 RMS(Int)= 0.00580810 Iteration 2 RMS(Cart)= 0.00876265 RMS(Int)= 0.00008310 Iteration 3 RMS(Cart)= 0.00003400 RMS(Int)= 0.00007968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04779 0.00018 0.00020 0.00035 0.00055 2.04834 R2 2.05709 -0.00048 0.00020 -0.00059 -0.00039 2.05670 R3 2.91954 0.00193 0.00314 0.00256 0.00570 2.92524 R4 2.86763 -0.00368 -0.00173 -0.01379 -0.01552 2.85210 R5 2.04784 0.00021 0.00040 0.00007 0.00047 2.04832 R6 2.05735 -0.00070 -0.00046 -0.00110 -0.00156 2.05579 R7 2.86538 -0.00342 -0.00050 -0.01022 -0.01073 2.85465 R8 2.03672 -0.00060 -0.00005 -0.00117 -0.00123 2.03549 R9 2.48020 0.00389 0.00297 0.00132 0.00428 2.48448 R10 2.03700 -0.00073 -0.00016 -0.00158 -0.00174 2.03526 R11 2.48007 0.00397 0.00285 0.00149 0.00434 2.48441 R12 2.03290 -0.00070 0.00036 -0.00152 -0.00116 2.03174 R13 2.02711 0.00039 -0.00005 0.00057 0.00052 2.02763 R14 2.03282 -0.00065 0.00051 -0.00126 -0.00075 2.03207 R15 2.02704 0.00041 -0.00008 0.00061 0.00053 2.02757 A1 1.87349 -0.00013 -0.00845 0.01027 0.00183 1.87532 A2 1.90628 0.00065 0.00080 -0.00288 -0.00212 1.90416 A3 1.92628 0.00013 0.00207 -0.00314 -0.00112 1.92516 A4 1.89577 0.00071 0.00246 0.00079 0.00326 1.89903 A5 1.90057 0.00057 0.00061 0.00684 0.00745 1.90802 A6 1.95922 -0.00186 0.00206 -0.01081 -0.00878 1.95043 A7 1.90891 0.00063 0.00095 -0.00500 -0.00410 1.90481 A8 1.89426 0.00084 0.00226 0.00251 0.00480 1.89906 A9 1.95491 -0.00208 0.00057 -0.01187 -0.01134 1.94357 A10 1.87470 -0.00019 -0.00860 0.00932 0.00072 1.87542 A11 1.92690 0.00023 0.00284 -0.00327 -0.00051 1.92639 A12 1.90212 0.00067 0.00158 0.00940 0.01099 1.91311 A13 1.99602 0.00237 -0.00296 0.01512 0.01196 2.00798 A14 2.17194 0.00109 0.00233 0.00282 0.00494 2.17689 A15 2.11503 -0.00345 0.00086 -0.01745 -0.01679 2.09823 A16 1.99477 0.00260 -0.00186 0.01732 0.01529 2.01006 A17 2.17305 0.00075 0.00160 0.00078 0.00221 2.17526 A18 2.11527 -0.00335 0.00041 -0.01766 -0.01741 2.09785 A19 2.11633 0.00141 -0.00002 0.00649 0.00645 2.12278 A20 2.14150 -0.00195 0.00291 -0.01175 -0.00886 2.13265 A21 2.02534 0.00054 -0.00282 0.00523 0.00240 2.02774 A22 2.11583 0.00143 0.00004 0.00661 0.00663 2.12246 A23 2.14165 -0.00193 0.00278 -0.01160 -0.00885 2.13281 A24 2.02570 0.00050 -0.00282 0.00501 0.00217 2.02787 D1 1.09852 -0.00090 -0.00013 -0.02682 -0.02691 1.07161 D2 3.13881 -0.00031 -0.00860 -0.01703 -0.02562 3.11318 D3 -1.04356 -0.00021 -0.00479 -0.01107 -0.01587 -1.05943 D4 3.13676 -0.00029 -0.00839 -0.01570 -0.02407 3.11268 D5 -1.10614 0.00030 -0.01687 -0.00591 -0.02278 -1.12893 D6 0.99467 0.00039 -0.01305 0.00005 -0.01303 0.98165 D7 -1.04383 -0.00027 -0.00470 -0.01344 -0.01813 -1.06196 D8 0.99645 0.00032 -0.01317 -0.00365 -0.01684 0.97962 D9 3.09727 0.00041 -0.00936 0.00231 -0.00708 3.09019 D10 -3.05757 0.00009 -0.07109 -0.07897 -0.14996 3.07566 D11 0.10499 -0.00044 -0.07977 -0.10541 -0.18530 -0.08031 D12 1.17326 -0.00017 -0.06240 -0.09371 -0.15601 1.01726 D13 -1.94736 -0.00070 -0.07108 -0.12015 -0.19135 -2.13871 D14 -0.92656 -0.00027 -0.06718 -0.09243 -0.15949 -1.08605 D15 2.23601 -0.00080 -0.07587 -0.11888 -0.19484 2.04117 D16 -1.04994 -0.00038 -0.02787 -0.08106 -0.10896 -1.15890 D17 2.07624 -0.00026 -0.04985 -0.04948 -0.09927 1.97697 D18 3.10140 0.00011 -0.03149 -0.06409 -0.09563 3.00578 D19 -0.05560 0.00022 -0.05347 -0.03251 -0.08594 -0.14154 D20 1.04630 -0.00019 -0.02365 -0.07916 -0.10287 0.94343 D21 -2.11070 -0.00008 -0.04563 -0.04759 -0.09318 -2.20389 D22 -0.01785 0.00027 0.01262 0.01432 0.02679 0.00894 D23 3.11935 0.00059 0.01967 0.00511 0.02463 -3.13921 D24 -3.13711 -0.00037 0.00346 -0.01423 -0.01061 3.13546 D25 0.00009 -0.00004 0.01050 -0.02343 -0.01277 -0.01268 D26 0.00088 0.00035 0.02838 -0.01357 0.01488 0.01576 D27 -3.13828 0.00006 0.02627 -0.02468 0.00166 -3.13662 D28 3.12605 0.00053 0.00500 0.02038 0.02531 -3.13183 D29 -0.01310 0.00024 0.00289 0.00927 0.01209 -0.00101 Item Value Threshold Converged? Maximum Force 0.003966 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.410717 0.001800 NO RMS Displacement 0.111707 0.001200 NO Predicted change in Energy=-5.774874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235411 -0.055150 -0.228225 2 1 0 0.224066 -0.142659 0.852109 3 1 0 1.269443 -0.154737 -0.552854 4 6 0 -0.592900 -1.211561 -0.838819 5 1 0 -1.618024 -1.134375 -0.495232 6 1 0 -0.602471 -1.102699 -1.921192 7 6 0 -0.292601 1.294397 -0.649910 8 1 0 -0.255692 1.487970 -1.708865 9 6 0 -0.014412 -2.557301 -0.469640 10 1 0 0.955781 -2.768799 -0.886710 11 6 0 -0.786340 2.195198 0.170637 12 1 0 -0.839220 2.023478 1.230667 13 1 0 -1.153149 3.142681 -0.174328 14 6 0 -0.607599 -3.438495 0.304986 15 1 0 -1.579772 -3.254644 0.726182 16 1 0 -0.158097 -4.382545 0.545663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083932 0.000000 3 H 1.088358 1.751251 0.000000 4 C 1.547970 2.160838 2.160319 0.000000 5 H 2.161306 2.488398 3.049669 1.083923 0.000000 6 H 2.159987 3.048941 2.505004 1.087876 1.750918 7 C 1.509269 2.141994 2.132931 2.530947 2.771211 8 H 2.194242 3.073713 2.522080 2.856249 3.194612 9 C 2.526154 2.763039 2.725347 1.510615 2.144049 10 H 2.883822 3.233498 2.653896 2.196747 3.073934 11 C 2.503424 2.636456 3.204977 3.558430 3.495874 12 H 2.757515 2.442546 3.517389 3.848236 3.682024 13 H 3.486707 3.707257 4.109161 4.440141 4.314197 14 C 3.527323 3.442898 3.878433 2.503546 2.640128 15 H 3.800335 3.599185 4.400384 2.756326 2.447214 16 H 4.413627 4.268090 4.595538 3.487261 3.710183 6 7 8 9 10 6 H 0.000000 7 C 2.730980 0.000000 8 H 2.622385 1.077135 0.000000 9 C 2.137448 3.865936 4.237701 0.000000 10 H 2.504833 4.257241 4.501521 1.077011 0.000000 11 C 3.909690 1.314730 2.077086 4.857167 5.366026 12 H 4.445587 2.089717 3.044359 4.955288 5.538161 13 H 4.623638 2.093531 2.428642 5.820114 6.316698 14 C 3.226737 4.838525 5.333807 1.314694 2.076726 15 H 3.548883 4.923841 5.493180 2.089648 3.044092 16 H 4.127982 5.803031 6.289306 2.093563 2.428291 11 12 13 14 15 11 C 0.000000 12 H 1.075150 0.000000 13 H 1.072975 1.823507 0.000000 14 C 5.638129 5.544699 6.621121 0.000000 15 H 5.535245 5.353642 6.474464 1.075327 0.000000 16 H 6.618311 6.478448 7.624798 1.072944 1.823707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553205 -0.275766 0.540426 2 1 0 0.443235 0.640552 1.108913 3 1 0 0.427020 -1.106263 1.232434 4 6 0 -0.562520 -0.344524 -0.530387 5 1 0 -0.459411 0.497140 -1.205561 6 1 0 -0.430492 -1.251285 -1.116754 7 6 0 1.927808 -0.346153 -0.078772 8 1 0 2.142479 -1.258186 -0.610121 9 6 0 -1.933844 -0.345561 0.103198 10 1 0 -2.167825 -1.219603 0.687369 11 6 0 2.826563 0.611477 -0.017942 12 1 0 2.634224 1.533026 0.501385 13 1 0 3.792547 0.518752 -0.475710 14 6 0 -2.811544 0.626266 -0.013474 15 1 0 -2.605212 1.504841 -0.598164 16 1 0 -3.774571 0.586585 0.457921 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4125329 1.4236348 1.3779973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3674331762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692525495 A.U. after 12 cycles Convg = 0.7587D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002386319 0.001321145 0.001262065 2 1 -0.000240755 -0.000003711 -0.000133028 3 1 -0.000774255 -0.000142186 0.000117076 4 6 -0.001321987 -0.001088577 -0.001022595 5 1 0.000237197 -0.000095833 0.000414955 6 1 0.000193342 -0.000321907 0.000607709 7 6 0.000598524 -0.002333956 -0.001546510 8 1 -0.000184074 0.001198790 0.000246600 9 6 0.000034554 0.002007581 -0.002735167 10 1 0.000233167 -0.000593639 0.000990792 11 6 -0.000382547 0.000947933 0.001723647 12 1 0.000148454 0.000176835 -0.000296651 13 1 -0.000340984 -0.000049393 -0.000613059 14 6 -0.001745293 -0.000963677 0.000874802 15 1 0.000481748 -0.000072914 0.000033610 16 1 0.000676590 0.000013509 0.000075754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735167 RMS 0.000991551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001780969 RMS 0.000521876 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 9.84D-01 RLast= 4.97D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00190 0.00222 0.00238 0.01386 0.01487 Eigenvalues --- 0.02672 0.02717 0.02761 0.03056 0.04010 Eigenvalues --- 0.04098 0.04963 0.05354 0.09021 0.09568 Eigenvalues --- 0.12524 0.12688 0.12878 0.14650 0.16000 Eigenvalues --- 0.16000 0.16019 0.16226 0.20327 0.21994 Eigenvalues --- 0.22066 0.24844 0.28101 0.28600 0.30964 Eigenvalues --- 0.36987 0.37159 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37235 0.37397 0.37566 Eigenvalues --- 0.53931 0.603431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73882417D-04. Quartic linear search produced a step of 0.12030. Iteration 1 RMS(Cart)= 0.01786658 RMS(Int)= 0.00015986 Iteration 2 RMS(Cart)= 0.00023277 RMS(Int)= 0.00003301 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 -0.00013 0.00007 -0.00035 -0.00028 2.04805 R2 2.05670 -0.00076 -0.00005 -0.00246 -0.00250 2.05420 R3 2.92524 0.00178 0.00069 0.00691 0.00759 2.93283 R4 2.85210 0.00014 -0.00187 0.00196 0.00009 2.85220 R5 2.04832 -0.00010 0.00006 -0.00033 -0.00027 2.04805 R6 2.05579 -0.00064 -0.00019 -0.00214 -0.00233 2.05346 R7 2.85465 -0.00066 -0.00129 -0.00051 -0.00180 2.85285 R8 2.03549 -0.00003 -0.00015 -0.00034 -0.00048 2.03501 R9 2.48448 0.00146 0.00052 0.00421 0.00472 2.48920 R10 2.03526 -0.00006 -0.00021 -0.00045 -0.00066 2.03460 R11 2.48441 0.00153 0.00052 0.00439 0.00491 2.48932 R12 2.03174 -0.00033 -0.00014 -0.00104 -0.00118 2.03056 R13 2.02763 0.00027 0.00006 0.00088 0.00094 2.02857 R14 2.03207 -0.00043 -0.00009 -0.00133 -0.00142 2.03065 R15 2.02757 0.00029 0.00006 0.00094 0.00100 2.02857 A1 1.87532 0.00001 0.00022 0.00253 0.00274 1.87806 A2 1.90416 0.00010 -0.00026 -0.00242 -0.00268 1.90148 A3 1.92516 0.00022 -0.00013 0.00012 -0.00004 1.92513 A4 1.89903 0.00008 0.00039 -0.00097 -0.00056 1.89847 A5 1.90802 0.00037 0.00090 0.00467 0.00557 1.91359 A6 1.95043 -0.00076 -0.00106 -0.00372 -0.00478 1.94565 A7 1.90481 -0.00010 -0.00049 -0.00222 -0.00272 1.90209 A8 1.89906 0.00004 0.00058 0.00000 0.00058 1.89965 A9 1.94357 0.00020 -0.00136 0.00122 -0.00015 1.94342 A10 1.87542 0.00022 0.00009 0.00333 0.00342 1.87884 A11 1.92639 -0.00012 -0.00006 -0.00163 -0.00171 1.92468 A12 1.91311 -0.00024 0.00132 -0.00061 0.00072 1.91383 A13 2.00798 0.00113 0.00144 0.00936 0.01078 2.01875 A14 2.17689 0.00017 0.00059 0.00116 0.00173 2.17862 A15 2.09823 -0.00130 -0.00202 -0.01043 -0.01248 2.08576 A16 2.01006 0.00087 0.00184 0.00793 0.00968 2.01973 A17 2.17526 0.00025 0.00027 0.00129 0.00147 2.17673 A18 2.09785 -0.00112 -0.00209 -0.00934 -0.01152 2.08633 A19 2.12278 0.00043 0.00078 0.00284 0.00362 2.12640 A20 2.13265 -0.00073 -0.00107 -0.00547 -0.00654 2.12611 A21 2.02774 0.00030 0.00029 0.00264 0.00293 2.03067 A22 2.12246 0.00047 0.00080 0.00319 0.00395 2.12641 A23 2.13281 -0.00074 -0.00106 -0.00547 -0.00658 2.12623 A24 2.02787 0.00028 0.00026 0.00244 0.00266 2.03053 D1 1.07161 -0.00023 -0.00324 -0.01158 -0.01481 1.05680 D2 3.11318 0.00001 -0.00308 -0.00883 -0.01191 3.10127 D3 -1.05943 -0.00014 -0.00191 -0.00882 -0.01072 -1.07015 D4 3.11268 -0.00010 -0.00290 -0.01045 -0.01334 3.09934 D5 -1.12893 0.00013 -0.00274 -0.00770 -0.01044 -1.13937 D6 0.98165 -0.00001 -0.00157 -0.00768 -0.00926 0.97239 D7 -1.06196 -0.00007 -0.00218 -0.00761 -0.00979 -1.07175 D8 0.97962 0.00017 -0.00203 -0.00486 -0.00689 0.97272 D9 3.09019 0.00002 -0.00085 -0.00485 -0.00571 3.08448 D10 3.07566 0.00017 -0.01804 -0.00699 -0.02502 3.05063 D11 -0.08031 0.00015 -0.02229 0.00027 -0.02203 -0.10234 D12 1.01726 -0.00020 -0.01877 -0.01297 -0.03174 0.98552 D13 -2.13871 -0.00022 -0.02302 -0.00571 -0.02875 -2.16745 D14 -1.08605 -0.00007 -0.01919 -0.01251 -0.03168 -1.11773 D15 2.04117 -0.00009 -0.02344 -0.00525 -0.02869 2.01249 D16 -1.15890 0.00027 -0.01311 0.05980 0.04675 -1.11215 D17 1.97697 -0.00013 -0.01194 0.03398 0.02199 1.99896 D18 3.00578 0.00035 -0.01150 0.06291 0.05146 3.05723 D19 -0.14154 -0.00005 -0.01034 0.03709 0.02670 -0.11483 D20 0.94343 0.00029 -0.01238 0.06018 0.04786 0.99128 D21 -2.20389 -0.00011 -0.01121 0.03437 0.02310 -2.18079 D22 0.00894 0.00015 0.00322 0.00435 0.00757 0.01650 D23 -3.13921 0.00034 0.00296 0.00676 0.00971 -3.12949 D24 3.13546 0.00015 -0.00128 0.01212 0.01085 -3.13687 D25 -0.01268 0.00034 -0.00154 0.01453 0.01300 0.00032 D26 0.01576 0.00003 0.00179 0.00376 0.00547 0.02123 D27 -3.13662 0.00051 0.00020 0.02279 0.02291 -3.11370 D28 -3.13183 -0.00038 0.00304 -0.02322 -0.02009 3.13127 D29 -0.00101 0.00010 0.00145 -0.00418 -0.00265 -0.00367 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.058919 0.001800 NO RMS Displacement 0.017862 0.001200 NO Predicted change in Energy=-9.530957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247478 -0.053388 -0.230586 2 1 0 0.243355 -0.138097 0.849875 3 1 0 1.275915 -0.163300 -0.565068 4 6 0 -0.598777 -1.208137 -0.829812 5 1 0 -1.615699 -1.126468 -0.464053 6 1 0 -0.627486 -1.097979 -1.910478 7 6 0 -0.281633 1.295832 -0.652111 8 1 0 -0.234139 1.506628 -1.707089 9 6 0 -0.020776 -2.556087 -0.471996 10 1 0 0.960420 -2.762773 -0.864090 11 6 0 -0.791598 2.193074 0.166415 12 1 0 -0.853375 2.023666 1.225703 13 1 0 -1.164583 3.135223 -0.187959 14 6 0 -0.615139 -3.447854 0.293996 15 1 0 -1.589820 -3.275986 0.712526 16 1 0 -0.149719 -4.383593 0.539197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083784 0.000000 3 H 1.087033 1.751822 0.000000 4 C 1.551988 2.162295 2.162463 0.000000 5 H 2.162738 2.481807 3.049480 1.083780 0.000000 6 H 2.163046 3.049472 2.511311 1.086645 1.752005 7 C 1.509317 2.141898 2.136024 2.530222 2.771757 8 H 2.201288 3.077529 2.524507 2.876200 3.222893 9 C 2.528585 2.768354 2.723142 1.509664 2.141880 10 H 2.872347 3.215709 2.635566 2.202082 3.077972 11 C 2.506767 2.640569 3.219033 3.549350 3.477929 12 H 2.765286 2.453015 3.538864 3.838556 3.655100 13 H 3.487546 3.711336 4.120497 4.426837 4.294385 14 C 3.541424 3.464174 3.886176 2.505901 2.639051 15 H 3.827566 3.636721 4.419672 2.763507 2.450599 16 H 4.415994 4.274958 4.589413 3.487027 3.710050 6 7 8 9 10 6 H 0.000000 7 C 2.726432 0.000000 8 H 2.641981 1.076878 0.000000 9 C 2.136213 3.864941 4.251662 0.000000 10 H 2.527432 4.249695 4.512804 1.076663 0.000000 11 C 3.895054 1.317229 2.071711 4.853480 5.356485 12 H 4.430724 2.093518 3.041718 4.954749 5.528750 13 H 4.601689 2.092462 2.413670 5.812055 6.305485 14 C 3.222075 4.848598 5.356901 1.317292 2.071928 15 H 3.542591 4.947233 5.528635 2.093620 3.041847 16 H 4.126067 5.804523 6.304572 2.092586 2.414267 11 12 13 14 15 11 C 0.000000 12 H 1.074526 0.000000 13 H 1.073473 1.825061 0.000000 14 C 5.645129 5.555390 6.623523 0.000000 15 H 5.553919 5.375129 6.488089 1.074574 0.000000 16 H 6.618423 6.482236 7.621765 1.073475 1.825028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556035 -0.301111 0.539659 2 1 0 0.448012 0.590969 1.145557 3 1 0 0.421916 -1.160035 1.192272 4 6 0 -0.558894 -0.315102 -0.539879 5 1 0 -0.454032 0.563032 -1.166347 6 1 0 -0.424427 -1.188714 -1.171955 7 6 0 1.929706 -0.347411 -0.083977 8 1 0 2.161842 -1.243044 -0.634995 9 6 0 -1.931410 -0.349003 0.087924 10 1 0 -2.159531 -1.228622 0.665362 11 6 0 2.824159 0.616411 -0.005912 12 1 0 2.633726 1.523718 0.537351 13 1 0 3.784795 0.536639 -0.478309 14 6 0 -2.820967 0.618531 -0.000531 15 1 0 -2.628414 1.516207 -0.558931 16 1 0 -3.775660 0.555963 0.486289 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4089009 1.4209650 1.3763633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2212932004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692584619 A.U. after 11 cycles Convg = 0.3070D-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 0.000175143 0.000183487 0.000280260 2 1 -0.000053446 0.000079723 -0.000078330 3 1 -0.000124858 0.000136809 -0.000110013 4 6 -0.000285038 -0.000619364 -0.000277349 5 1 0.000095314 -0.000050380 -0.000039157 6 1 0.000092317 0.000077968 -0.000144453 7 6 -0.000150178 0.001225595 0.000930912 8 1 -0.000109103 -0.000435161 -0.000214385 9 6 -0.000725644 -0.000527544 0.001917149 10 1 0.000055958 0.000151016 -0.000613591 11 6 0.000582189 -0.001104857 -0.000741634 12 1 -0.000112206 -0.000081927 0.000017402 13 1 0.000027268 -0.000069744 0.000041155 14 6 0.000851568 0.001223337 -0.000395180 15 1 -0.000110318 -0.000079779 -0.000243299 16 1 -0.000208963 -0.000109179 -0.000329488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917149 RMS 0.000521868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001503274 RMS 0.000318755 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 Trust test= 6.20D-01 RLast= 1.30D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00185 0.00221 0.00240 0.01343 0.01596 Eigenvalues --- 0.02627 0.02717 0.02902 0.03277 0.04050 Eigenvalues --- 0.04108 0.04924 0.05366 0.09000 0.09554 Eigenvalues --- 0.12609 0.12646 0.13662 0.14653 0.15995 Eigenvalues --- 0.16000 0.16001 0.16243 0.20264 0.21980 Eigenvalues --- 0.22052 0.24721 0.27015 0.28554 0.31181 Eigenvalues --- 0.37040 0.37168 0.37217 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37253 0.37321 0.37646 Eigenvalues --- 0.53933 0.647571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89192661D-05. Quartic linear search produced a step of -0.26952. Iteration 1 RMS(Cart)= 0.00575281 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04805 -0.00008 0.00008 -0.00026 -0.00018 2.04787 R2 2.05420 -0.00010 0.00067 -0.00101 -0.00033 2.05386 R3 2.93283 0.00013 -0.00205 0.00280 0.00075 2.93358 R4 2.85220 -0.00051 -0.00002 -0.00112 -0.00114 2.85105 R5 2.04805 -0.00011 0.00007 -0.00027 -0.00020 2.04784 R6 2.05346 0.00015 0.00063 -0.00042 0.00021 2.05367 R7 2.85285 -0.00056 0.00048 -0.00217 -0.00168 2.85117 R8 2.03501 0.00012 0.00013 0.00025 0.00038 2.03539 R9 2.48920 -0.00147 -0.00127 -0.00058 -0.00185 2.48735 R10 2.03460 0.00025 0.00018 0.00047 0.00065 2.03524 R11 2.48932 -0.00150 -0.00132 -0.00057 -0.00190 2.48742 R12 2.03056 0.00004 0.00032 -0.00022 0.00010 2.03066 R13 2.02857 -0.00008 -0.00025 0.00010 -0.00016 2.02841 R14 2.03065 -0.00001 0.00038 -0.00041 -0.00003 2.03062 R15 2.02857 -0.00007 -0.00027 0.00014 -0.00013 2.02845 A1 1.87806 0.00002 -0.00074 0.00170 0.00096 1.87902 A2 1.90148 0.00013 0.00072 -0.00011 0.00062 1.90210 A3 1.92513 0.00004 0.00001 0.00021 0.00022 1.92535 A4 1.89847 0.00011 0.00015 0.00002 0.00016 1.89864 A5 1.91359 -0.00001 -0.00150 0.00088 -0.00062 1.91297 A6 1.94565 -0.00028 0.00129 -0.00255 -0.00126 1.94439 A7 1.90209 0.00009 0.00073 -0.00015 0.00058 1.90267 A8 1.89965 -0.00006 -0.00016 -0.00064 -0.00080 1.89885 A9 1.94342 -0.00013 0.00004 -0.00015 -0.00011 1.94331 A10 1.87884 0.00001 -0.00092 0.00144 0.00052 1.87936 A11 1.92468 0.00000 0.00046 -0.00039 0.00007 1.92475 A12 1.91383 0.00009 -0.00019 -0.00005 -0.00025 1.91358 A13 2.01875 -0.00022 -0.00290 0.00159 -0.00133 2.01742 A14 2.17862 -0.00033 -0.00047 -0.00078 -0.00127 2.17735 A15 2.08576 0.00055 0.00336 -0.00089 0.00245 2.08821 A16 2.01973 -0.00043 -0.00261 0.00041 -0.00219 2.01754 A17 2.17673 0.00003 -0.00040 0.00055 0.00015 2.17688 A18 2.08633 0.00041 0.00311 -0.00079 0.00231 2.08864 A19 2.12640 -0.00004 -0.00097 0.00086 -0.00011 2.12629 A20 2.12611 0.00004 0.00176 -0.00158 0.00018 2.12629 A21 2.03067 0.00001 -0.00079 0.00073 -0.00006 2.03061 A22 2.12641 -0.00006 -0.00106 0.00088 -0.00020 2.12621 A23 2.12623 0.00005 0.00177 -0.00154 0.00022 2.12645 A24 2.03053 0.00002 -0.00072 0.00071 -0.00003 2.03051 D1 1.05680 -0.00007 0.00399 -0.00057 0.00342 1.06022 D2 3.10127 -0.00004 0.00321 0.00070 0.00391 3.10519 D3 -1.07015 -0.00005 0.00289 0.00012 0.00301 -1.06715 D4 3.09934 0.00008 0.00360 0.00141 0.00500 3.10435 D5 -1.13937 0.00012 0.00281 0.00268 0.00550 -1.13387 D6 0.97239 0.00011 0.00249 0.00210 0.00459 0.97698 D7 -1.07175 -0.00003 0.00264 0.00090 0.00354 -1.06821 D8 0.97272 0.00000 0.00186 0.00218 0.00404 0.97676 D9 3.08448 -0.00001 0.00154 0.00159 0.00313 3.08761 D10 3.05063 0.00010 0.00674 -0.00300 0.00374 3.05437 D11 -0.10234 -0.00006 0.00594 -0.01246 -0.00652 -0.10885 D12 0.98552 0.00005 0.00856 -0.00575 0.00281 0.98832 D13 -2.16745 -0.00011 0.00775 -0.01520 -0.00745 -2.17490 D14 -1.11773 0.00010 0.00854 -0.00471 0.00383 -1.11390 D15 2.01249 -0.00006 0.00773 -0.01416 -0.00643 2.00606 D16 -1.11215 -0.00013 -0.01260 0.00610 -0.00651 -1.11866 D17 1.99896 0.00021 -0.00593 0.01271 0.00679 2.00576 D18 3.05723 -0.00016 -0.01387 0.00666 -0.00721 3.05002 D19 -0.11483 0.00018 -0.00720 0.01327 0.00609 -0.10875 D20 0.99128 -0.00023 -0.01290 0.00517 -0.00774 0.98354 D21 -2.18079 0.00011 -0.00623 0.01178 0.00556 -2.17523 D22 0.01650 -0.00003 -0.00204 0.00472 0.00268 0.01918 D23 -3.12949 0.00008 -0.00262 0.01011 0.00750 -3.12200 D24 -3.13687 -0.00020 -0.00293 -0.00506 -0.00798 3.13833 D25 0.00032 -0.00009 -0.00350 0.00034 -0.00317 -0.00285 D26 0.02123 0.00007 -0.00148 0.00085 -0.00061 0.02062 D27 -3.11370 -0.00051 -0.00618 -0.00809 -0.01425 -3.12796 D28 3.13127 0.00041 0.00542 0.00771 0.01312 -3.13880 D29 -0.00367 -0.00017 0.00071 -0.00123 -0.00053 -0.00419 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.017831 0.001800 NO RMS Displacement 0.005758 0.001200 NO Predicted change in Energy=-1.877702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252527 -0.051253 -0.230706 2 1 0 0.251938 -0.134539 0.849777 3 1 0 1.279516 -0.160489 -0.569265 4 6 0 -0.595845 -1.206666 -0.826682 5 1 0 -1.612568 -1.123067 -0.461125 6 1 0 -0.623896 -1.098915 -1.907719 7 6 0 -0.278907 1.296308 -0.652456 8 1 0 -0.237604 1.502861 -1.708739 9 6 0 -0.019554 -2.553610 -0.466094 10 1 0 0.958847 -2.762906 -0.864674 11 6 0 -0.792885 2.189829 0.166055 12 1 0 -0.854240 2.019090 1.225207 13 1 0 -1.174019 3.128755 -0.187950 14 6 0 -0.617044 -3.445141 0.296003 15 1 0 -1.593792 -3.273448 0.709721 16 1 0 -0.158052 -4.386049 0.533117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083689 0.000000 3 H 1.086858 1.752219 0.000000 4 C 1.552386 2.163032 2.162805 0.000000 5 H 2.163436 2.484357 3.049983 1.083673 0.000000 6 H 2.162888 3.049736 2.508999 1.086755 1.752339 7 C 1.508713 2.141453 2.134914 2.528969 2.769230 8 H 2.200017 3.076805 2.523248 2.871915 3.215985 9 C 2.528088 2.767152 2.724932 1.508773 2.141068 10 H 2.872954 3.216734 2.638687 2.200089 3.076377 11 C 2.504546 2.638525 3.218623 3.544084 3.469944 12 H 2.762414 2.450039 3.538870 3.831777 3.645809 13 H 3.485586 3.709355 4.121208 4.420196 4.283099 14 C 3.542888 3.467258 3.890317 2.504325 2.637487 15 H 3.830906 3.644048 4.425180 2.761888 2.448545 16 H 4.420685 4.282954 4.597521 3.485569 3.708259 6 7 8 9 10 6 H 0.000000 7 C 2.726132 0.000000 8 H 2.637812 1.077081 0.000000 9 C 2.135334 3.863142 4.248137 0.000000 10 H 2.522277 4.249034 4.510067 1.077005 0.000000 11 C 3.891649 1.316249 2.072466 4.847460 5.353555 12 H 4.426086 2.092615 3.042165 4.946391 5.524705 13 H 4.597112 2.091615 2.415203 5.805121 6.302280 14 C 3.218884 4.847190 5.352166 1.316288 2.072692 15 H 3.538401 4.946425 5.522800 2.092590 3.042259 16 H 4.120672 5.805977 6.301706 2.091754 2.415756 11 12 13 14 15 11 C 0.000000 12 H 1.074578 0.000000 13 H 1.073390 1.825000 0.000000 14 C 5.639210 5.547747 6.615175 0.000000 15 H 5.548371 5.368764 6.478443 1.074559 0.000000 16 H 6.616639 6.479927 7.617375 1.073408 1.824943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557547 -0.309035 -0.539655 2 1 0 -0.450162 0.575371 -1.156643 3 1 0 -0.424727 -1.176495 -1.180850 4 6 0 0.557902 -0.310001 0.540009 5 1 0 0.451617 0.573629 1.158270 6 1 0 0.425187 -1.178377 1.179811 7 6 0 -1.929748 -0.347551 0.086282 8 1 0 -2.158532 -1.235456 0.651424 9 6 0 1.929483 -0.347316 -0.087501 10 1 0 2.159470 -1.236045 -0.650713 11 6 0 -2.819951 0.618402 0.002696 12 1 0 -2.627501 1.520210 -0.549050 13 1 0 -3.777721 0.548587 0.482245 14 6 0 2.819256 0.619006 -0.003007 15 1 0 2.627234 1.519139 0.551578 16 1 0 3.778759 0.548415 -0.479006 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3905168 1.4231905 1.3782744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3086614942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692600315 A.U. after 14 cycles Convg = 0.3158D-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 0.000241591 0.000095124 0.000079374 2 1 -0.000025073 0.000023108 -0.000044004 3 1 0.000011618 -0.000073185 -0.000029951 4 6 -0.000020587 0.000003955 0.000057255 5 1 0.000044506 0.000069291 -0.000001425 6 1 0.000030182 0.000011054 -0.000071583 7 6 -0.000459094 0.000097414 0.000074501 8 1 0.000139777 -0.000073149 0.000025708 9 6 -0.000196829 -0.000268787 0.000137565 10 1 0.000047558 0.000121284 0.000039631 11 6 -0.000120876 -0.000172252 -0.000167455 12 1 0.000068712 0.000020793 0.000005379 13 1 0.000132291 0.000082425 0.000071963 14 6 0.000050762 -0.000053492 -0.000399258 15 1 0.000055784 0.000079947 0.000129930 16 1 -0.000000321 0.000036470 0.000092371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459094 RMS 0.000129723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193291 RMS 0.000070268 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 Trust test= 8.36D-01 RLast= 3.38D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00185 0.00216 0.00239 0.01422 0.01671 Eigenvalues --- 0.02703 0.02721 0.03125 0.03910 0.04085 Eigenvalues --- 0.04154 0.04840 0.05355 0.08991 0.09539 Eigenvalues --- 0.12604 0.12733 0.13852 0.14672 0.15994 Eigenvalues --- 0.16000 0.16019 0.16185 0.20071 0.21400 Eigenvalues --- 0.22048 0.24657 0.27163 0.28546 0.31096 Eigenvalues --- 0.37054 0.37132 0.37173 0.37228 0.37230 Eigenvalues --- 0.37231 0.37233 0.37239 0.37261 0.37653 Eigenvalues --- 0.53932 0.619761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.67025132D-06. Quartic linear search produced a step of -0.14139. Iteration 1 RMS(Cart)= 0.00125662 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04787 -0.00005 0.00003 -0.00015 -0.00013 2.04775 R2 2.05386 0.00003 0.00005 0.00002 0.00007 2.05393 R3 2.93358 0.00000 -0.00011 0.00014 0.00003 2.93362 R4 2.85105 0.00004 0.00016 -0.00021 -0.00005 2.85101 R5 2.04784 -0.00004 0.00003 -0.00013 -0.00011 2.04774 R6 2.05367 0.00007 -0.00003 0.00025 0.00022 2.05389 R7 2.85117 0.00006 0.00024 -0.00033 -0.00009 2.85108 R8 2.03539 -0.00003 -0.00005 0.00001 -0.00005 2.03534 R9 2.48735 -0.00013 0.00026 -0.00067 -0.00041 2.48694 R10 2.03524 0.00000 -0.00009 0.00016 0.00007 2.03531 R11 2.48742 -0.00019 0.00027 -0.00077 -0.00050 2.48692 R12 2.03066 0.00000 -0.00001 0.00001 0.00000 2.03066 R13 2.02841 0.00000 0.00002 -0.00003 -0.00001 2.02840 R14 2.03062 0.00001 0.00000 0.00001 0.00002 2.03064 R15 2.02845 -0.00001 0.00002 -0.00005 -0.00004 2.02841 A1 1.87902 0.00000 -0.00014 0.00049 0.00036 1.87938 A2 1.90210 0.00006 -0.00009 0.00043 0.00035 1.90245 A3 1.92535 0.00001 -0.00003 -0.00014 -0.00017 1.92518 A4 1.89864 -0.00003 -0.00002 -0.00010 -0.00013 1.89851 A5 1.91297 0.00010 0.00009 0.00015 0.00024 1.91320 A6 1.94439 -0.00014 0.00018 -0.00079 -0.00061 1.94378 A7 1.90267 -0.00007 -0.00008 0.00002 -0.00006 1.90261 A8 1.89885 -0.00004 0.00011 -0.00044 -0.00033 1.89852 A9 1.94331 0.00008 0.00002 0.00025 0.00027 1.94358 A10 1.87936 0.00003 -0.00007 0.00018 0.00011 1.87947 A11 1.92475 0.00003 -0.00001 0.00042 0.00041 1.92516 A12 1.91358 -0.00003 0.00004 -0.00044 -0.00041 1.91317 A13 2.01742 -0.00013 0.00019 -0.00111 -0.00092 2.01650 A14 2.17735 0.00002 0.00018 -0.00016 0.00002 2.17737 A15 2.08821 0.00011 -0.00035 0.00132 0.00097 2.08919 A16 2.01754 -0.00014 0.00031 -0.00137 -0.00106 2.01648 A17 2.17688 0.00009 -0.00002 0.00044 0.00042 2.17730 A18 2.08864 0.00005 -0.00033 0.00095 0.00062 2.08926 A19 2.12629 -0.00005 0.00002 -0.00029 -0.00028 2.12600 A20 2.12629 0.00008 -0.00003 0.00055 0.00052 2.12682 A21 2.03061 -0.00003 0.00001 -0.00026 -0.00025 2.03036 A22 2.12621 -0.00004 0.00003 -0.00029 -0.00026 2.12595 A23 2.12645 0.00006 -0.00003 0.00047 0.00044 2.12689 A24 2.03051 -0.00002 0.00000 -0.00017 -0.00017 2.03034 D1 1.06022 0.00001 -0.00048 0.00114 0.00066 1.06087 D2 3.10519 -0.00002 -0.00055 0.00112 0.00057 3.10575 D3 -1.06715 -0.00004 -0.00043 0.00044 0.00001 -1.06714 D4 3.10435 0.00002 -0.00071 0.00192 0.00121 3.10556 D5 -1.13387 -0.00001 -0.00078 0.00190 0.00112 -1.13275 D6 0.97698 -0.00002 -0.00065 0.00121 0.00056 0.97755 D7 -1.06821 0.00004 -0.00050 0.00153 0.00103 -1.06718 D8 0.97676 0.00001 -0.00057 0.00151 0.00094 0.97770 D9 3.08761 0.00000 -0.00044 0.00083 0.00039 3.08800 D10 3.05437 -0.00003 -0.00053 -0.00243 -0.00296 3.05141 D11 -0.10885 0.00008 0.00092 0.00040 0.00132 -0.10753 D12 0.98832 -0.00009 -0.00040 -0.00304 -0.00344 0.98488 D13 -2.17490 0.00001 0.00105 -0.00021 0.00084 -2.17406 D14 -1.11390 -0.00004 -0.00054 -0.00250 -0.00304 -1.11694 D15 2.00606 0.00007 0.00091 0.00033 0.00123 2.00730 D16 -1.11866 0.00003 0.00092 0.00157 0.00248 -1.11618 D17 2.00576 -0.00001 -0.00096 0.00276 0.00180 2.00756 D18 3.05002 0.00004 0.00102 0.00108 0.00210 3.05212 D19 -0.10875 0.00000 -0.00086 0.00228 0.00142 -0.10733 D20 0.98354 0.00001 0.00109 0.00088 0.00197 0.98551 D21 -2.17523 -0.00003 -0.00079 0.00208 0.00129 -2.17394 D22 0.01918 0.00001 -0.00038 -0.00089 -0.00127 0.01792 D23 -3.12200 -0.00019 -0.00106 -0.00497 -0.00603 -3.12803 D24 3.13833 0.00011 0.00113 0.00202 0.00315 3.14148 D25 -0.00285 -0.00009 0.00045 -0.00206 -0.00161 -0.00446 D26 0.02062 -0.00012 0.00009 -0.00275 -0.00266 0.01796 D27 -3.12796 0.00010 0.00202 -0.00025 0.00176 -3.12619 D28 -3.13880 -0.00016 -0.00185 -0.00153 -0.00338 3.14100 D29 -0.00419 0.00006 0.00007 0.00097 0.00104 -0.00315 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005488 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-2.274034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252103 -0.051138 -0.230790 2 1 0 0.252065 -0.133876 0.849668 3 1 0 1.278903 -0.160002 -0.570158 4 6 0 -0.596175 -1.206897 -0.826272 5 1 0 -1.612901 -1.123026 -0.460953 6 1 0 -0.623883 -1.099415 -1.907461 7 6 0 -0.280744 1.295777 -0.652729 8 1 0 -0.237136 1.502246 -1.708910 9 6 0 -0.019780 -2.553764 -0.465756 10 1 0 0.959563 -2.761105 -0.863143 11 6 0 -0.793735 2.189556 0.165771 12 1 0 -0.854141 2.018912 1.224992 13 1 0 -1.171115 3.130385 -0.187187 14 6 0 -0.617325 -3.446188 0.294789 15 1 0 -1.593692 -3.274338 0.709365 16 1 0 -0.157583 -4.386368 0.533243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083621 0.000000 3 H 1.086895 1.752422 0.000000 4 C 1.552403 2.163252 2.162753 0.000000 5 H 2.163368 2.484803 3.049897 1.083617 0.000000 6 H 2.162745 3.049806 2.508281 1.086872 1.752456 7 C 1.508688 2.141259 2.135090 2.528437 2.768037 8 H 2.199363 3.076123 2.521547 2.871831 3.215926 9 C 2.528293 2.767688 2.725357 1.508726 2.141278 10 H 2.871287 3.215059 2.636959 2.199373 3.076139 11 C 2.504346 2.638134 3.218360 3.543878 3.469440 12 H 2.761917 2.449298 3.538377 3.831459 3.645532 13 H 3.485619 3.708896 4.120182 4.421651 4.285047 14 C 3.543798 3.469170 3.891379 2.504326 2.638067 15 H 3.831432 3.645409 4.425841 2.761799 2.449113 16 H 4.421065 4.283880 4.598169 3.485640 3.708879 6 7 8 9 10 6 H 0.000000 7 C 2.725627 0.000000 8 H 2.637733 1.077055 0.000000 9 C 2.135085 3.862904 4.247811 0.000000 10 H 2.521729 4.247461 4.508168 1.077041 0.000000 11 C 3.891590 1.316033 2.072830 4.847362 5.351800 12 H 4.425974 2.092259 3.042272 4.946126 5.522535 13 H 4.598914 2.091716 2.416359 5.806266 6.301298 14 C 3.218275 4.847402 5.352229 1.316021 2.072854 15 H 3.538163 4.946220 5.523048 2.092209 3.042253 16 H 4.120502 5.805900 6.301536 2.091752 2.416483 11 12 13 14 15 11 C 0.000000 12 H 1.074578 0.000000 13 H 1.073384 1.824855 0.000000 14 C 5.639980 5.548754 6.617423 0.000000 15 H 5.548835 5.369479 6.480961 1.074569 0.000000 16 H 6.616835 6.480072 7.618914 1.073389 1.824840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557848 -0.309288 -0.539578 2 1 0 -0.451021 0.574507 -1.157421 3 1 0 -0.425341 -1.177585 -1.179766 4 6 0 0.557912 -0.309344 0.539789 5 1 0 0.451268 0.574369 1.157772 6 1 0 0.425497 -1.177759 1.179799 7 6 0 -1.929477 -0.346946 0.087603 8 1 0 -2.158075 -1.235849 0.651200 9 6 0 1.929448 -0.346980 -0.087688 10 1 0 2.157618 -1.235514 -0.652014 11 6 0 -2.819963 0.618338 0.002727 12 1 0 -2.627608 1.519418 -0.550240 13 1 0 -3.779514 0.547381 0.478522 14 6 0 2.820014 0.618197 -0.002624 15 1 0 2.627786 1.519054 0.550732 16 1 0 3.778870 0.548114 -0.479958 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3999284 1.4229993 1.3781854 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3164934215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692602124 A.U. after 8 cycles Convg = 0.7090D-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 -0.000016410 -0.000021910 0.000030281 2 1 -0.000009270 -0.000029339 -0.000001877 3 1 -0.000017817 -0.000006575 -0.000001990 4 6 0.000001133 -0.000023930 -0.000018892 5 1 0.000008002 0.000041482 0.000007988 6 1 -0.000003711 0.000019556 -0.000000890 7 6 0.000067752 0.000016722 -0.000098675 8 1 -0.000021438 -0.000001387 0.000014600 9 6 0.000054889 0.000010415 -0.000089585 10 1 0.000002609 -0.000003286 0.000024738 11 6 0.000051714 0.000135918 0.000045278 12 1 -0.000017684 -0.000011614 0.000006182 13 1 -0.000066943 -0.000023640 0.000001916 14 6 -0.000003036 -0.000094675 0.000088861 15 1 -0.000017607 -0.000000625 0.000002424 16 1 -0.000012182 -0.000007112 -0.000010359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135918 RMS 0.000040680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131120 RMS 0.000033377 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 Trust test= 7.96D-01 RLast= 1.18D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00190 0.00210 0.00241 0.01447 0.01673 Eigenvalues --- 0.02695 0.02765 0.03248 0.03981 0.04078 Eigenvalues --- 0.04709 0.04822 0.05329 0.08984 0.09366 Eigenvalues --- 0.12600 0.12672 0.13573 0.14657 0.15992 Eigenvalues --- 0.16000 0.16005 0.16230 0.19867 0.21197 Eigenvalues --- 0.22064 0.24626 0.27473 0.28547 0.31638 Eigenvalues --- 0.37042 0.37083 0.37173 0.37228 0.37230 Eigenvalues --- 0.37232 0.37232 0.37239 0.37289 0.37656 Eigenvalues --- 0.53951 0.649161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.91600465D-07. Quartic linear search produced a step of -0.16948. Iteration 1 RMS(Cart)= 0.00199252 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04775 0.00000 0.00002 -0.00002 0.00000 2.04775 R2 2.05393 -0.00002 -0.00001 -0.00001 -0.00002 2.05391 R3 2.93362 0.00003 -0.00001 0.00002 0.00002 2.93363 R4 2.85101 0.00011 0.00001 0.00032 0.00033 2.85134 R5 2.04774 0.00000 0.00002 -0.00002 0.00000 2.04774 R6 2.05389 0.00000 -0.00004 0.00007 0.00003 2.05392 R7 2.85108 0.00010 0.00001 0.00030 0.00032 2.85140 R8 2.03534 -0.00002 0.00001 -0.00006 -0.00005 2.03529 R9 2.48694 0.00011 0.00007 0.00008 0.00015 2.48709 R10 2.03531 -0.00001 -0.00001 -0.00001 -0.00002 2.03529 R11 2.48692 0.00013 0.00009 0.00008 0.00017 2.48709 R12 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R13 2.02840 0.00000 0.00000 0.00000 0.00001 2.02841 R14 2.03064 0.00002 0.00000 0.00004 0.00004 2.03068 R15 2.02841 0.00000 0.00001 -0.00001 -0.00001 2.02841 A1 1.87938 0.00001 -0.00006 0.00008 0.00002 1.87940 A2 1.90245 -0.00003 -0.00006 0.00001 -0.00005 1.90240 A3 1.92518 0.00001 0.00003 0.00012 0.00015 1.92532 A4 1.89851 -0.00002 0.00002 -0.00019 -0.00016 1.89834 A5 1.91320 -0.00001 -0.00004 0.00001 -0.00003 1.91317 A6 1.94378 0.00003 0.00010 -0.00003 0.00007 1.94385 A7 1.90261 -0.00004 0.00001 -0.00029 -0.00028 1.90233 A8 1.89852 -0.00002 0.00006 -0.00020 -0.00014 1.89838 A9 1.94358 0.00005 -0.00005 0.00026 0.00021 1.94379 A10 1.87947 0.00001 -0.00002 -0.00006 -0.00008 1.87939 A11 1.92516 0.00001 -0.00007 0.00028 0.00021 1.92537 A12 1.91317 0.00000 0.00007 0.00000 0.00007 1.91324 A13 2.01650 0.00000 0.00016 -0.00018 -0.00003 2.01647 A14 2.17737 0.00002 0.00000 0.00008 0.00008 2.17744 A15 2.08919 -0.00002 -0.00017 0.00011 -0.00006 2.08913 A16 2.01648 0.00000 0.00018 -0.00021 -0.00003 2.01646 A17 2.17730 0.00003 -0.00007 0.00024 0.00017 2.17747 A18 2.08926 -0.00003 -0.00011 -0.00003 -0.00014 2.08912 A19 2.12600 -0.00001 0.00005 -0.00010 -0.00005 2.12595 A20 2.12682 0.00002 -0.00009 0.00020 0.00011 2.12693 A21 2.03036 -0.00001 0.00004 -0.00010 -0.00005 2.03030 A22 2.12595 0.00000 0.00004 -0.00006 -0.00001 2.12594 A23 2.12689 0.00001 -0.00008 0.00013 0.00005 2.12694 A24 2.03034 0.00000 0.00003 -0.00007 -0.00004 2.03030 D1 1.06087 0.00003 -0.00011 0.00001 -0.00010 1.06077 D2 3.10575 0.00000 -0.00010 -0.00034 -0.00044 3.10532 D3 -1.06714 0.00001 0.00000 -0.00031 -0.00032 -1.06745 D4 3.10556 0.00001 -0.00020 0.00000 -0.00020 3.10535 D5 -1.13275 -0.00002 -0.00019 -0.00035 -0.00054 -1.13329 D6 0.97755 -0.00001 -0.00010 -0.00032 -0.00041 0.97713 D7 -1.06718 0.00001 -0.00018 -0.00012 -0.00030 -1.06748 D8 0.97770 -0.00002 -0.00016 -0.00047 -0.00063 0.97707 D9 3.08800 -0.00001 -0.00007 -0.00045 -0.00051 3.08749 D10 3.05141 0.00002 0.00050 0.00263 0.00313 3.05454 D11 -0.10753 0.00000 -0.00022 0.00280 0.00258 -0.10496 D12 0.98488 0.00001 0.00058 0.00245 0.00304 0.98792 D13 -2.17406 -0.00001 -0.00014 0.00263 0.00248 -2.17158 D14 -1.11694 0.00002 0.00052 0.00270 0.00321 -1.11373 D15 2.00730 0.00000 -0.00021 0.00287 0.00266 2.00996 D16 -1.11618 0.00000 -0.00042 0.00249 0.00207 -1.11410 D17 2.00756 0.00000 -0.00031 0.00251 0.00220 2.00976 D18 3.05212 0.00002 -0.00036 0.00250 0.00214 3.05426 D19 -0.10733 0.00001 -0.00024 0.00251 0.00227 -0.10506 D20 0.98551 0.00000 -0.00033 0.00241 0.00207 0.98759 D21 -2.17394 0.00000 -0.00022 0.00242 0.00220 -2.17173 D22 0.01792 -0.00001 0.00021 -0.00032 -0.00011 0.01781 D23 -3.12803 0.00007 0.00102 0.00043 0.00146 -3.12657 D24 3.14148 -0.00003 -0.00053 -0.00014 -0.00068 3.14080 D25 -0.00446 0.00005 0.00027 0.00061 0.00088 -0.00358 D26 0.01796 0.00001 0.00045 -0.00077 -0.00032 0.01764 D27 -3.12619 -0.00001 -0.00030 -0.00020 -0.00050 -3.12669 D28 3.14100 0.00000 0.00057 -0.00076 -0.00019 3.14081 D29 -0.00315 -0.00002 -0.00018 -0.00019 -0.00036 -0.00352 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006355 0.001800 NO RMS Displacement 0.001993 0.001200 NO Predicted change in Energy=-2.744268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251611 -0.050854 -0.230239 2 1 0 0.251346 -0.133317 0.850241 3 1 0 1.278484 -0.159673 -0.569370 4 6 0 -0.596157 -1.207083 -0.825559 5 1 0 -1.612886 -1.123261 -0.460234 6 1 0 -0.623961 -1.099546 -1.906758 7 6 0 -0.281424 1.295955 -0.652902 8 1 0 -0.240318 1.500783 -1.709474 9 6 0 -0.019307 -2.553935 -0.465016 10 1 0 0.960908 -2.760174 -0.860793 11 6 0 -0.792324 2.191191 0.165443 12 1 0 -0.850778 2.021937 1.225007 13 1 0 -1.171121 3.131234 -0.188098 14 6 0 -0.617466 -3.447674 0.293652 15 1 0 -1.594665 -3.276987 0.706801 16 1 0 -0.157516 -4.387835 0.531770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083623 0.000000 3 H 1.086885 1.752427 0.000000 4 C 1.552412 2.163225 2.162633 0.000000 5 H 2.163171 2.484491 3.049661 1.083617 0.000000 6 H 2.162660 3.049722 2.508239 1.086889 1.752418 7 C 1.508862 2.141519 2.135215 2.528650 2.768126 8 H 2.199479 3.076388 2.522640 2.870621 3.214055 9 C 2.528623 2.768131 2.725370 1.508893 2.141576 10 H 2.870735 3.214265 2.635980 2.199497 3.076418 11 C 2.504621 2.638472 3.217880 3.545255 3.471367 12 H 2.762149 2.449541 3.537367 3.833566 3.648715 13 H 3.485918 3.709293 4.120194 4.422436 4.286017 14 C 3.545158 3.471252 3.892349 2.504663 2.638579 15 H 3.833369 3.648423 4.427329 2.762182 2.449661 16 H 4.422381 4.285968 4.599126 3.485963 3.709396 6 7 8 9 10 6 H 0.000000 7 C 2.725420 0.000000 8 H 2.635870 1.077028 0.000000 9 C 2.135292 3.863375 4.247147 0.000000 10 H 2.522605 4.247210 4.507656 1.077030 0.000000 11 C 3.892469 1.316113 2.072846 4.848841 5.351916 12 H 4.427534 2.092309 3.042276 4.948347 5.522804 13 H 4.599204 2.091854 2.416475 5.807281 6.301330 14 C 3.218004 4.848805 5.351821 1.316109 2.072840 15 H 3.537543 4.948252 5.522656 2.092299 3.042269 16 H 4.120296 5.807261 6.301258 2.091859 2.416482 11 12 13 14 15 11 C 0.000000 12 H 1.074588 0.000000 13 H 1.073387 1.824835 0.000000 14 C 5.643032 5.553243 6.619717 0.000000 15 H 5.553179 5.375919 6.484253 1.074590 0.000000 16 H 6.619725 6.484318 7.621156 1.073386 1.824834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558177 -0.308502 0.539385 2 1 0 0.451696 0.575491 1.157008 3 1 0 0.425790 -1.176596 1.179857 4 6 0 -0.558201 -0.308815 -0.539357 5 1 0 -0.451686 0.574856 -1.157424 6 1 0 -0.425796 -1.177233 -1.179394 7 6 0 1.929647 -0.346683 -0.088528 8 1 0 2.156631 -1.234513 -0.654414 9 6 0 -1.929662 -0.346651 0.088674 10 1 0 -2.156718 -1.234326 0.654778 11 6 0 2.821531 0.617287 -0.002160 12 1 0 2.630557 1.517568 0.552602 13 1 0 3.780297 0.546637 -0.479586 14 6 0 -2.821500 0.617328 0.002007 15 1 0 -2.630449 1.517453 -0.552987 16 1 0 -3.780277 0.546881 0.479438 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4173407 1.4218883 1.3774097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2935011917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692602363 A.U. after 14 cycles Convg = 0.2370D-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 0.000017885 0.000015589 0.000005716 2 1 -0.000003226 0.000000381 -0.000002394 3 1 0.000000669 0.000005952 -0.000001835 4 6 -0.000006315 -0.000012850 0.000010726 5 1 -0.000002694 -0.000010434 0.000003551 6 1 0.000007813 -0.000011458 0.000004173 7 6 0.000002774 -0.000009458 0.000006668 8 1 0.000002630 0.000001922 -0.000004358 9 6 -0.000017391 0.000014423 -0.000032570 10 1 0.000003652 0.000001316 0.000000340 11 6 -0.000013136 -0.000003477 0.000001475 12 1 0.000005138 -0.000000679 0.000001580 13 1 0.000005468 -0.000001849 -0.000003260 14 6 -0.000003062 0.000009680 0.000023029 15 1 -0.000004155 -0.000002154 -0.000007868 16 1 0.000003949 0.000003096 -0.000004971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032570 RMS 0.000009236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035298 RMS 0.000006570 Search for a local minimum. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 Trust test= 8.71D-01 RLast= 9.13D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00200 0.00210 0.00246 0.01437 0.01671 Eigenvalues --- 0.02701 0.02868 0.03241 0.03987 0.04042 Eigenvalues --- 0.04673 0.04855 0.05340 0.09048 0.09414 Eigenvalues --- 0.12573 0.12680 0.13759 0.14691 0.15978 Eigenvalues --- 0.16000 0.16012 0.16273 0.19695 0.21094 Eigenvalues --- 0.22106 0.24638 0.28378 0.28987 0.31739 Eigenvalues --- 0.37052 0.37092 0.37173 0.37229 0.37231 Eigenvalues --- 0.37232 0.37233 0.37242 0.37325 0.37678 Eigenvalues --- 0.53946 0.647591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64167385D-08. Quartic linear search produced a step of -0.11481. Iteration 1 RMS(Cart)= 0.00031154 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R2 2.05391 0.00000 0.00000 -0.00001 0.00000 2.05391 R3 2.93363 0.00002 0.00000 0.00006 0.00006 2.93370 R4 2.85134 -0.00001 -0.00004 0.00000 -0.00003 2.85130 R5 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R6 2.05392 -0.00001 0.00000 -0.00001 -0.00002 2.05391 R7 2.85140 -0.00004 -0.00004 -0.00006 -0.00010 2.85130 R8 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R9 2.48709 0.00000 -0.00002 0.00002 0.00000 2.48709 R10 2.03529 0.00000 0.00000 0.00000 0.00001 2.03530 R11 2.48709 0.00000 -0.00002 0.00003 0.00001 2.48709 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R14 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R15 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A1 1.87940 0.00000 0.00000 0.00006 0.00006 1.87946 A2 1.90240 0.00000 0.00001 -0.00005 -0.00004 1.90235 A3 1.92532 0.00000 -0.00002 0.00001 0.00000 1.92532 A4 1.89834 0.00001 0.00002 0.00002 0.00004 1.89838 A5 1.91317 0.00000 0.00000 0.00000 0.00000 1.91318 A6 1.94385 -0.00001 -0.00001 -0.00004 -0.00005 1.94380 A7 1.90233 0.00001 0.00003 0.00001 0.00004 1.90237 A8 1.89838 0.00000 0.00002 -0.00001 0.00001 1.89839 A9 1.94379 0.00001 -0.00002 0.00003 0.00001 1.94380 A10 1.87939 0.00000 0.00001 0.00007 0.00008 1.87946 A11 1.92537 -0.00001 -0.00002 -0.00003 -0.00005 1.92532 A12 1.91324 -0.00001 -0.00001 -0.00007 -0.00008 1.91316 A13 2.01647 0.00000 0.00000 0.00001 0.00002 2.01649 A14 2.17744 0.00000 -0.00001 -0.00001 -0.00002 2.17742 A15 2.08913 0.00000 0.00001 -0.00001 0.00000 2.08913 A16 2.01646 0.00000 0.00000 0.00002 0.00002 2.01648 A17 2.17747 -0.00001 -0.00002 -0.00003 -0.00005 2.17742 A18 2.08912 0.00001 0.00002 0.00000 0.00002 2.08914 A19 2.12595 0.00000 0.00001 -0.00001 -0.00001 2.12594 A20 2.12693 0.00000 -0.00001 -0.00002 -0.00003 2.12690 A21 2.03030 0.00001 0.00001 0.00003 0.00004 2.03034 A22 2.12594 0.00000 0.00000 0.00001 0.00001 2.12595 A23 2.12694 -0.00001 -0.00001 -0.00005 -0.00005 2.12689 A24 2.03030 0.00001 0.00000 0.00004 0.00004 2.03034 D1 1.06077 -0.00001 0.00001 0.00003 0.00004 1.06082 D2 3.10532 0.00000 0.00005 0.00011 0.00016 3.10548 D3 -1.06745 0.00000 0.00004 0.00004 0.00008 -1.06737 D4 3.10535 0.00000 0.00002 0.00009 0.00011 3.10547 D5 -1.13329 0.00001 0.00006 0.00017 0.00023 -1.13305 D6 0.97713 0.00000 0.00005 0.00010 0.00015 0.97728 D7 -1.06748 0.00000 0.00003 0.00008 0.00011 -1.06737 D8 0.97707 0.00001 0.00007 0.00016 0.00023 0.97730 D9 3.08749 0.00000 0.00006 0.00008 0.00014 3.08763 D10 3.05454 0.00000 -0.00036 -0.00001 -0.00037 3.05417 D11 -0.10496 0.00000 -0.00030 -0.00011 -0.00041 -0.10537 D12 0.98792 0.00000 -0.00035 -0.00009 -0.00044 0.98748 D13 -2.17158 0.00000 -0.00029 -0.00020 -0.00048 -2.17206 D14 -1.11373 0.00000 -0.00037 -0.00009 -0.00046 -1.11419 D15 2.00996 0.00000 -0.00031 -0.00020 -0.00050 2.00946 D16 -1.11410 0.00000 -0.00024 0.00017 -0.00006 -1.11417 D17 2.00976 0.00000 -0.00025 -0.00013 -0.00038 2.00938 D18 3.05426 0.00000 -0.00025 0.00016 -0.00008 3.05418 D19 -0.10506 -0.00001 -0.00026 -0.00014 -0.00040 -0.10546 D20 0.98759 0.00000 -0.00024 0.00014 -0.00010 0.98749 D21 -2.17173 0.00000 -0.00025 -0.00016 -0.00042 -2.17215 D22 0.01781 0.00000 0.00001 0.00013 0.00015 0.01795 D23 -3.12657 0.00000 -0.00017 0.00015 -0.00002 -3.12659 D24 3.14080 0.00000 0.00008 0.00003 0.00010 3.14091 D25 -0.00358 0.00000 -0.00010 0.00004 -0.00006 -0.00364 D26 0.01764 0.00001 0.00004 0.00036 0.00040 0.01803 D27 -3.12669 0.00000 0.00006 0.00004 0.00010 -3.12660 D28 3.14081 0.00001 0.00002 0.00005 0.00007 3.14088 D29 -0.00352 0.00000 0.00004 -0.00027 -0.00023 -0.00375 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.230608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5524 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6816 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9993 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.313 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7671 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6168 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3746 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9953 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7689 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3711 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6809 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.3157 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.6205 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5355 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.7583 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6984 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5345 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.7598 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.698 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.808 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.864 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3278 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8073 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8649 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3276 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.7778 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.9216 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -61.1604 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 177.9237 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.9325 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 55.9855 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -61.1619 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 55.9819 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 176.8999 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 175.0124 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -6.0135 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 56.6036 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -124.4223 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8119 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 115.1622 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -63.8334 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 115.1507 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 174.9964 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -6.0195 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 56.5846 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -124.4312 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 1.0204 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.1394 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9547 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.2051 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 1.0105 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -179.1462 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9552 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251611 -0.050854 -0.230239 2 1 0 0.251346 -0.133317 0.850241 3 1 0 1.278484 -0.159673 -0.569370 4 6 0 -0.596157 -1.207083 -0.825559 5 1 0 -1.612886 -1.123261 -0.460234 6 1 0 -0.623961 -1.099546 -1.906758 7 6 0 -0.281424 1.295955 -0.652902 8 1 0 -0.240318 1.500783 -1.709474 9 6 0 -0.019307 -2.553935 -0.465016 10 1 0 0.960908 -2.760174 -0.860793 11 6 0 -0.792324 2.191191 0.165443 12 1 0 -0.850778 2.021937 1.225007 13 1 0 -1.171121 3.131234 -0.188098 14 6 0 -0.617466 -3.447674 0.293652 15 1 0 -1.594665 -3.276987 0.706801 16 1 0 -0.157516 -4.387835 0.531770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083623 0.000000 3 H 1.086885 1.752427 0.000000 4 C 1.552412 2.163225 2.162633 0.000000 5 H 2.163171 2.484491 3.049661 1.083617 0.000000 6 H 2.162660 3.049722 2.508239 1.086889 1.752418 7 C 1.508862 2.141519 2.135215 2.528650 2.768126 8 H 2.199479 3.076388 2.522640 2.870621 3.214055 9 C 2.528623 2.768131 2.725370 1.508893 2.141576 10 H 2.870735 3.214265 2.635980 2.199497 3.076418 11 C 2.504621 2.638472 3.217880 3.545255 3.471367 12 H 2.762149 2.449541 3.537367 3.833566 3.648715 13 H 3.485918 3.709293 4.120194 4.422436 4.286017 14 C 3.545158 3.471252 3.892349 2.504663 2.638579 15 H 3.833369 3.648423 4.427329 2.762182 2.449661 16 H 4.422381 4.285968 4.599126 3.485963 3.709396 6 7 8 9 10 6 H 0.000000 7 C 2.725420 0.000000 8 H 2.635870 1.077028 0.000000 9 C 2.135292 3.863375 4.247147 0.000000 10 H 2.522605 4.247210 4.507656 1.077030 0.000000 11 C 3.892469 1.316113 2.072846 4.848841 5.351916 12 H 4.427534 2.092309 3.042276 4.948347 5.522804 13 H 4.599204 2.091854 2.416475 5.807281 6.301330 14 C 3.218004 4.848805 5.351821 1.316109 2.072840 15 H 3.537543 4.948252 5.522656 2.092299 3.042269 16 H 4.120296 5.807261 6.301258 2.091859 2.416482 11 12 13 14 15 11 C 0.000000 12 H 1.074588 0.000000 13 H 1.073387 1.824835 0.000000 14 C 5.643032 5.553243 6.619717 0.000000 15 H 5.553179 5.375919 6.484253 1.074590 0.000000 16 H 6.619725 6.484318 7.621156 1.073386 1.824834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558177 -0.308502 0.539385 2 1 0 0.451696 0.575491 1.157008 3 1 0 0.425790 -1.176596 1.179857 4 6 0 -0.558201 -0.308815 -0.539357 5 1 0 -0.451686 0.574856 -1.157424 6 1 0 -0.425796 -1.177233 -1.179394 7 6 0 1.929647 -0.346683 -0.088528 8 1 0 2.156631 -1.234513 -0.654414 9 6 0 -1.929662 -0.346651 0.088674 10 1 0 -2.156718 -1.234326 0.654778 11 6 0 2.821531 0.617287 -0.002160 12 1 0 2.630557 1.517568 0.552602 13 1 0 3.780297 0.546637 -0.479586 14 6 0 -2.821500 0.617328 0.002007 15 1 0 -2.630449 1.517453 -0.552987 16 1 0 -3.780277 0.546881 0.479438 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4173407 1.4218883 1.3774097 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97653 -0.86590 Alpha occ. eigenvalues -- -0.75997 -0.75536 -0.66085 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51607 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18368 0.19668 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35884 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43976 0.51375 0.52701 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86230 0.89315 0.93991 Alpha virt. eigenvalues -- 0.94999 0.97506 0.99923 1.01449 1.02001 Alpha virt. eigenvalues -- 1.08617 1.10573 1.12083 1.12152 1.12710 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34269 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41123 1.41354 Alpha virt. eigenvalues -- 1.45481 1.47158 1.62022 1.64187 1.73396 Alpha virt. eigenvalues -- 1.73433 1.79832 1.99835 2.14836 2.23385 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464872 0.389216 0.385495 0.233666 -0.042671 -0.050095 2 H 0.389216 0.488036 -0.022518 -0.042661 -0.001121 0.003074 3 H 0.385495 -0.022518 0.512187 -0.050100 0.003075 -0.000966 4 C 0.233666 -0.042661 -0.050100 5.464837 0.389209 0.385500 5 H -0.042671 -0.001121 0.003075 0.389209 0.488042 -0.022519 6 H -0.050095 0.003074 -0.000966 0.385500 -0.022519 0.512168 7 C 0.272585 -0.047374 -0.048105 -0.081840 0.000414 0.000339 8 H -0.040297 0.002134 -0.000486 -0.000071 0.000191 0.001578 9 C -0.081850 0.000413 0.000339 0.272607 -0.047366 -0.048092 10 H -0.000070 0.000191 0.001577 -0.040296 0.002134 -0.000487 11 C -0.079755 0.001737 0.000963 0.000821 0.000842 0.000192 12 H -0.001869 0.002200 0.000058 0.000055 0.000054 0.000004 13 H 0.002631 0.000057 -0.000062 -0.000068 -0.000009 0.000000 14 C 0.000821 0.000842 0.000192 -0.079746 0.001737 0.000963 15 H 0.000055 0.000054 0.000004 -0.001869 0.002199 0.000057 16 H -0.000068 -0.000009 0.000000 0.002630 0.000057 -0.000062 7 8 9 10 11 12 1 C 0.272585 -0.040297 -0.081850 -0.000070 -0.079755 -0.001869 2 H -0.047374 0.002134 0.000413 0.000191 0.001737 0.002200 3 H -0.048105 -0.000486 0.000339 0.001577 0.000963 0.000058 4 C -0.081840 -0.000071 0.272607 -0.040296 0.000821 0.000055 5 H 0.000414 0.000191 -0.047366 0.002134 0.000842 0.000054 6 H 0.000339 0.001578 -0.048092 -0.000487 0.000192 0.000004 7 C 5.269447 0.397883 0.004569 -0.000063 0.545301 -0.054732 8 H 0.397883 0.460076 -0.000063 0.000002 -0.040749 0.002314 9 C 0.004569 -0.000063 5.269423 0.397882 -0.000035 -0.000002 10 H -0.000063 0.000002 0.397882 0.460078 0.000000 0.000000 11 C 0.545301 -0.040749 -0.000035 0.000000 5.194347 0.399768 12 H -0.054732 0.002314 -0.000002 0.000000 0.399768 0.468205 13 H -0.051323 -0.002133 0.000001 0.000000 0.396080 -0.021616 14 C -0.000035 0.000000 0.545296 -0.040752 0.000000 0.000000 15 H -0.000002 0.000000 -0.054732 0.002314 0.000000 0.000000 16 H 0.000001 0.000000 -0.051321 -0.002133 0.000000 0.000000 13 14 15 16 1 C 0.002631 0.000821 0.000055 -0.000068 2 H 0.000057 0.000842 0.000054 -0.000009 3 H -0.000062 0.000192 0.000004 0.000000 4 C -0.000068 -0.079746 -0.001869 0.002630 5 H -0.000009 0.001737 0.002199 0.000057 6 H 0.000000 0.000963 0.000057 -0.000062 7 C -0.051323 -0.000035 -0.000002 0.000001 8 H -0.002133 0.000000 0.000000 0.000000 9 C 0.000001 0.545296 -0.054732 -0.051321 10 H 0.000000 -0.040752 0.002314 -0.002133 11 C 0.396080 0.000000 0.000000 0.000000 12 H -0.021616 0.000000 0.000000 0.000000 13 H 0.466463 0.000000 0.000000 0.000000 14 C 0.000000 5.194346 0.399767 0.396080 15 H 0.000000 0.399767 0.468207 -0.021616 16 H 0.000000 0.396080 -0.021616 0.466459 Mulliken atomic charges: 1 1 C -0.452665 2 H 0.225729 3 H 0.218348 4 C -0.452672 5 H 0.225733 6 H 0.218346 7 C -0.207065 8 H 0.219621 9 C -0.207067 10 H 0.219623 11 C -0.419510 12 H 0.205563 13 H 0.209979 14 C -0.419510 15 H 0.205564 16 H 0.209983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008587 2 H 0.000000 3 H 0.000000 4 C -0.008594 5 H 0.000000 6 H 0.000000 7 C 0.012556 8 H 0.000000 9 C 0.012556 10 H 0.000000 11 C -0.003967 12 H 0.000000 13 H 0.000000 14 C -0.003964 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 895.0058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2020 Z= 0.0000 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1933 YY= -37.1321 ZZ= -40.7037 XY= -0.0002 XZ= -1.8699 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1836 YY= 1.8776 ZZ= -1.6940 XY= -0.0002 XZ= -1.8699 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0817 ZZZ= -0.0001 XYY= 0.0011 XXY= 4.8118 XXZ= -0.0002 XZZ= -0.0012 YZZ= -0.7237 YYZ= -0.0002 XYZ= 5.0243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3875 YYYY= -120.6222 ZZZZ= -94.9188 XXXY= -0.0063 XXXZ= -41.5771 YYYX= 0.0011 YYYZ= 0.0009 ZZZX= -1.2356 ZZZY= -0.0022 XXYY= -185.2677 XXZZ= -198.7207 YYZZ= -33.6403 XXYZ= -0.0016 YYXZ= 1.9405 ZZXY= -0.0005 N-N= 2.132935011917D+02 E-N=-9.647674973429D+02 KE= 2.312827525092D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.08362301 B2=1.0868846 B3=1.5524124 B4=1.08361725 B5=1.08688892 B6=1.50886187 B7=1.07702826 B8=1.50889345 B9=1.0770305 B10=1.31611293 B11=1.07458799 B12=1.0733871 B13=1.3161087 B14=1.07459007 B15=1.07338603 A1=107.681648 A2=108.9992639 A3=108.99533457 A4=108.76892334 A5=111.37456805 A6=115.53548587 A7=111.37108381 A8=115.53448539 A9=124.75831532 A10=121.80804118 A11=121.86396138 A12=124.75981965 A13=121.80730422 A14=121.86494671 D1=117.83273673 D2=60.77776581 D3=177.92157509 D4=55.98186731 D5=-63.81193396 D6=176.89988141 D7=-63.83342476 D8=115.16215836 D9=1.02041536 D10=-179.13943437 D11=115.15072079 D12=1.01047988 D13=-179.14618477 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|11-Nov-2010|0||# opt hf/3-21g geom=connectivity||try 4||0,1|C,0.2516110782,-0.0508535273,-0.2302392 562|H,0.251345653,-0.1333172064,0.8502414195|H,1.2784835633,-0.1596731 525,-0.5693695079|C,-0.5961574679,-1.2070830116,-0.8255594551|H,-1.612 8863942,-1.1232611805,-0.460234196|H,-0.6239605928,-1.0995459509,-1.90 67579956|C,-0.281423832,1.2959554232,-0.6529017535|H,-0.2403179991,1.5 007828589,-1.7094744693|C,-0.0193065674,-2.5539353189,-0.4650163121|H, 0.9609081165,-2.7601744473,-0.8607931226|C,-0.7923237865,2.1911908249, 0.1654429436|H,-0.8507782711,2.0219374252,1.2250068643|H,-1.1711210839 ,3.1312341977,-0.1880976134|C,-0.6174664292,-3.4476741444,0.2936521281 |H,-1.5946653661,-3.276987361,0.7068011067|H,-0.1575161183,-4.38783548 38,0.5317695936||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926024|RM SD=2.370e-009|RMSF=9.236e-006|Thermal=0.|Dipole=0.0456911,-0.0000857,- 0.0650096|PG=C01 [X(C6H10)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 11 11:43:29 2010.