Entering Link 1 = C:\G03W\l1.exe PID= 3164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 13-Feb-2012 ****************************************** %chk=anti4.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- anti4 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 -180. D3 0. D4 -150. D5 -30. D6 90. D7 60. D8 -60. D9 180. D10 -150. D11 30. D12 180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -2.047289 0.504403 -2.574267 8 1 0 -0.299986 0.504403 -2.574267 9 6 0 -1.173638 -1.451926 -2.730933 10 1 0 -2.047289 -1.956329 -2.374267 11 1 0 -0.299986 -1.956329 -2.374267 12 6 0 -1.173638 -1.451926 -4.270933 13 1 0 -1.636961 -2.254426 -4.805933 14 6 0 -0.586819 -0.435526 -4.948533 15 1 0 -0.586819 -0.435526 -6.018533 16 1 0 -0.123495 0.366974 -4.413533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.308098 4.234691 3.367701 2.514809 3.109057 10 H 3.695370 4.458877 4.006797 2.732978 2.968226 11 H 3.091012 3.972428 2.952076 2.732978 3.471114 12 C 4.661157 5.657834 4.525095 3.875582 4.473243 13 H 5.555094 6.502974 5.467668 4.726546 5.200364 14 C 5.002202 6.062737 4.686101 4.333003 5.057396 15 H 6.062737 7.126103 5.705208 5.390696 6.083326 16 H 4.430485 5.497186 4.034909 3.898034 4.720513 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 3.870547 3.857384 3.581719 3.490808 4.210284 16 H 2.461624 2.665102 1.852819 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601379 -0.368322 -0.522769 2 1 0 -3.641908 -0.125634 -0.580237 3 1 0 -2.163220 -1.020501 -1.249116 4 6 0 -1.838451 0.150317 0.469966 5 1 0 -2.276610 0.802496 1.196313 6 6 0 -0.340868 -0.198972 0.552678 7 1 0 -0.025356 -0.176684 1.574860 8 1 0 -0.180177 -1.177637 0.151065 9 6 0 0.471340 0.828209 -0.257766 10 1 0 0.310649 1.806874 0.143847 11 1 0 0.155828 0.805921 -1.279948 12 6 0 1.968923 0.478920 -0.175054 13 1 0 2.703247 1.255083 -0.231962 14 6 0 2.356744 -0.811497 -0.030192 15 1 0 3.397273 -1.054185 0.027277 16 1 0 1.622420 -1.587661 0.026716 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7267207 1.6709307 1.5905376 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 216.7906164409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.677470896 A.U. after 12 cycles Convg = 0.4967D-08 -V/T = 2.0023 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 -- -11.17734 -11.17702 -11.16558 -11.16459 -11.16005 Alpha occ. eigenvalues -- -11.15865 -1.09762 -1.03946 -0.96240 -0.87278 Alpha occ. eigenvalues -- -0.76692 -0.74036 -0.65653 -0.65142 -0.58795 Alpha occ. eigenvalues -- -0.58665 -0.55977 -0.51386 -0.50595 -0.48776 Alpha occ. eigenvalues -- -0.46271 -0.35515 -0.34914 Alpha virt. eigenvalues -- 0.17105 0.19048 0.28377 0.28712 0.29474 Alpha virt. eigenvalues -- 0.32482 0.34410 0.35121 0.37380 0.38243 Alpha virt. eigenvalues -- 0.39400 0.41429 0.44642 0.50452 0.52215 Alpha virt. eigenvalues -- 0.56696 0.59234 0.86862 0.91850 0.93243 Alpha virt. eigenvalues -- 0.95101 0.98581 0.99718 1.01530 1.05794 Alpha virt. eigenvalues -- 1.08030 1.09602 1.10166 1.10521 1.13128 Alpha virt. eigenvalues -- 1.17801 1.19809 1.31313 1.32810 1.33295 Alpha virt. eigenvalues -- 1.35580 1.39074 1.39529 1.40513 1.41633 Alpha virt. eigenvalues -- 1.45762 1.51239 1.62597 1.67128 1.68064 Alpha virt. eigenvalues -- 1.75492 1.81733 1.99783 2.10927 2.23585 Alpha virt. eigenvalues -- 2.56789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225022 0.393975 0.400302 0.526154 -0.039507 -0.091143 2 H 0.393975 0.463240 -0.018935 -0.050282 -0.001306 0.002524 3 H 0.400302 -0.018935 0.464186 -0.054240 0.001976 -0.002029 4 C 0.526154 -0.050282 -0.054240 5.296417 0.399951 0.279410 5 H -0.039507 -0.001306 0.001976 0.399951 0.444387 -0.031057 6 C -0.091143 0.002524 -0.002029 0.279410 -0.031057 5.461721 7 H 0.002534 -0.000051 0.000058 -0.040229 -0.001238 0.386811 8 H 0.000616 0.000041 0.001514 -0.046009 0.001585 0.393097 9 C 0.000011 -0.000054 0.000295 -0.090165 0.000933 0.242129 10 H 0.000392 -0.000002 0.000003 -0.001215 0.000351 -0.042666 11 H 0.002267 -0.000016 0.000377 0.000408 0.000088 -0.045074 12 C -0.000019 0.000001 -0.000011 0.005279 -0.000034 -0.076470 13 H 0.000000 0.000000 0.000000 -0.000035 0.000000 0.002051 14 C -0.000002 0.000000 -0.000004 0.000212 -0.000002 -0.016296 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000210 16 H -0.000020 0.000000 0.000002 0.000122 0.000000 -0.001300 7 8 9 10 11 12 1 C 0.002534 0.000616 0.000011 0.000392 0.002267 -0.000019 2 H -0.000051 0.000041 -0.000054 -0.000002 -0.000016 0.000001 3 H 0.000058 0.001514 0.000295 0.000003 0.000377 -0.000011 4 C -0.040229 -0.046009 -0.090165 -0.001215 0.000408 0.005279 5 H -0.001238 0.001585 0.000933 0.000351 0.000088 -0.000034 6 C 0.386811 0.393097 0.242129 -0.042666 -0.045074 -0.076470 7 H 0.487287 -0.023027 -0.046278 -0.001519 0.003136 0.000361 8 H -0.023027 0.488321 -0.044765 0.003090 -0.001585 -0.002251 9 C -0.046278 -0.044765 5.455905 0.386739 0.383068 0.265107 10 H -0.001519 0.003090 0.386739 0.501297 -0.023165 -0.045023 11 H 0.003136 -0.001585 0.383068 -0.023165 0.483418 -0.042674 12 C 0.000361 -0.002251 0.265107 -0.045023 -0.042674 5.294684 13 H -0.000001 -0.000002 -0.030471 -0.001698 0.000599 0.402147 14 C 0.001825 -0.002752 -0.084092 0.002832 -0.000613 0.531391 15 H -0.000046 0.000030 0.002459 -0.000041 -0.000062 -0.048944 16 H 0.000013 0.002349 -0.002388 0.000048 0.000212 -0.053618 13 14 15 16 1 C 0.000000 -0.000002 0.000000 -0.000020 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 -0.000004 0.000000 0.000002 4 C -0.000035 0.000212 -0.000001 0.000122 5 H 0.000000 -0.000002 0.000000 0.000000 6 C 0.002051 -0.016296 0.000210 -0.001300 7 H -0.000001 0.001825 -0.000046 0.000013 8 H -0.000002 -0.002752 0.000030 0.002349 9 C -0.030471 -0.084092 0.002459 -0.002388 10 H -0.001698 0.002832 -0.000041 0.000048 11 H 0.000599 -0.000613 -0.000062 0.000212 12 C 0.402147 0.531391 -0.048944 -0.053618 13 H 0.443056 -0.040224 -0.001497 0.001852 14 C -0.040224 5.245552 0.394847 0.399333 15 H -0.001497 0.394847 0.459314 -0.018658 16 H 0.001852 0.399333 -0.018658 0.461581 Mulliken atomic charges: 1 1 C -0.420580 2 H 0.210866 3 H 0.206508 4 C -0.225776 5 H 0.223874 6 C -0.461917 7 H 0.230365 8 H 0.229750 9 C -0.438432 10 H 0.220577 11 H 0.239616 12 C -0.229926 13 H 0.224222 14 C -0.432007 15 H 0.212388 16 H 0.210472 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003207 2 H 0.000000 3 H 0.000000 4 C -0.001902 5 H 0.000000 6 C -0.001802 7 H 0.000000 8 H 0.000000 9 C 0.021761 10 H 0.000000 11 H 0.000000 12 C -0.005704 13 H 0.000000 14 C -0.009146 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 801.3604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0376 Y= 0.3151 Z= 0.1006 Tot= 0.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4937 YY= -38.1834 ZZ= -40.2469 XY= -0.2640 XZ= 0.1943 YZ= 1.3357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4810 YY= 0.7912 ZZ= -1.2723 XY= -0.2640 XZ= 0.1943 YZ= 1.3357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5839 YYY= 0.5424 ZZZ= 1.1170 XYY= 4.6912 XXY= 4.2903 XXZ= -0.7011 XZZ= -4.8771 YZZ= 0.8284 YYZ= -0.0310 XYZ= -4.3069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5221 YYYY= -143.6387 ZZZZ= -98.8974 XXXY= -10.4830 XXXZ= 7.0082 YYYX= -0.2783 YYYZ= 2.9441 ZZZX= 0.5002 ZZZY= 2.5765 XXYY= -168.4671 XXZZ= -172.3892 YYZZ= -41.9359 XXYZ= 6.0468 YYXZ= 0.1450 ZZXY= 1.1258 N-N= 2.167906164409D+02 E-N=-9.716826470315D+02 KE= 2.311458046054D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050693330 -0.000094777 -0.020214217 2 1 0.005493005 -0.001061935 0.002076587 3 1 0.004426463 0.001070704 0.002840805 4 6 0.054177219 0.005421506 0.006682927 5 1 -0.004042347 -0.001099149 -0.001599706 6 6 -0.006333894 -0.011748001 0.033570470 7 1 -0.005984930 0.004875427 -0.006030088 8 1 0.004022904 0.005065530 0.003337723 9 6 -0.006299762 0.009448791 -0.027489775 10 1 -0.006422631 -0.006443918 0.004963170 11 1 0.006302527 -0.006388071 0.005404857 12 6 0.026207578 0.042074929 -0.009687453 13 1 -0.001071668 -0.003514796 0.000926805 14 6 -0.023919320 -0.043000617 0.017117329 15 1 0.002833397 0.003810480 -0.001907519 16 1 0.001304789 0.001583897 -0.009991916 ------------------------------------------------------------------- Cartesian Forces: Max 0.054177219 RMS 0.017101299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042959613 RMS 0.011104102 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=-2.76221780D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.17671389 RMS(Int)= 0.00883277 Iteration 2 RMS(Cart)= 0.01246984 RMS(Int)= 0.00043127 Iteration 3 RMS(Cart)= 0.00007550 RMS(Int)= 0.00043013 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00208 0.00000 0.00436 0.00436 2.02637 R2 2.02201 0.00241 0.00000 0.00507 0.00507 2.02708 R3 2.56096 -0.04296 0.00000 -0.06366 -0.06366 2.49730 R4 2.02201 0.00270 0.00000 0.00567 0.00567 2.02768 R5 2.91018 -0.01021 0.00000 -0.02743 -0.02743 2.88275 R6 2.02201 0.00920 0.00000 0.01932 0.01932 2.04132 R7 2.02201 0.00456 0.00000 0.00958 0.00958 2.03159 R8 2.91018 0.00918 0.00000 0.02465 0.02465 2.93483 R9 2.02201 0.00994 0.00000 0.02087 0.02087 2.04288 R10 2.02201 0.00996 0.00000 0.02092 0.02092 2.04293 R11 2.91018 0.00354 0.00000 0.00951 0.00951 2.91969 R12 2.02201 0.00264 0.00000 0.00554 0.00554 2.02755 R13 2.56096 -0.03938 0.00000 -0.05835 -0.05835 2.50260 R14 2.02201 0.00191 0.00000 0.00401 0.00401 2.02601 R15 2.02201 -0.00324 0.00000 -0.00681 -0.00681 2.01519 A1 2.09440 -0.00685 0.00000 -0.03068 -0.03068 2.06371 A2 2.09440 0.00425 0.00000 0.01905 0.01905 2.11345 A3 2.09440 0.00260 0.00000 0.01163 0.01163 2.10603 A4 2.09440 -0.00325 0.00000 -0.00728 -0.00732 2.08708 A5 2.09440 0.01338 0.00000 0.04539 0.04536 2.13975 A6 2.09440 -0.01013 0.00000 -0.03812 -0.03816 2.05624 A7 1.91063 0.00081 0.00000 0.00590 0.00590 1.91654 A8 1.91063 -0.00501 0.00000 -0.02632 -0.02652 1.88411 A9 1.91063 0.00397 0.00000 0.01547 0.01545 1.92609 A10 1.91063 -0.00030 0.00000 -0.00785 -0.00786 1.90278 A11 1.91063 -0.00313 0.00000 -0.01247 -0.01245 1.89818 A12 1.91063 0.00366 0.00000 0.02527 0.02540 1.93604 A13 1.91063 -0.00948 0.00000 -0.03408 -0.03386 1.87677 A14 1.91063 -0.00855 0.00000 -0.01811 -0.02021 1.89043 A15 1.91063 0.03456 0.00000 0.12884 0.12814 2.03877 A16 1.91063 0.00277 0.00000 -0.02850 -0.02998 1.88065 A17 1.91063 -0.01099 0.00000 -0.03779 -0.03745 1.87318 A18 1.91063 -0.00831 0.00000 -0.01037 -0.01216 1.89847 A19 2.09440 -0.02109 0.00000 -0.07441 -0.07450 2.01990 A20 2.09440 0.03695 0.00000 0.12535 0.12526 2.21966 A21 2.09440 -0.01585 0.00000 -0.05094 -0.05103 2.04336 A22 2.09440 -0.00016 0.00000 -0.00070 -0.00072 2.09368 A23 2.09440 0.00985 0.00000 0.04410 0.04408 2.13848 A24 2.09440 -0.00969 0.00000 -0.04340 -0.04342 2.05097 D1 0.00000 0.00053 0.00000 0.00595 0.00587 0.00587 D2 3.14159 0.00133 0.00000 0.02275 0.02283 -3.11876 D3 3.14159 0.00054 0.00000 0.00607 0.00599 -3.13561 D4 0.00000 0.00133 0.00000 0.02286 0.02295 0.02295 D5 -2.61799 0.00088 0.00000 0.01510 0.01515 -2.60285 D6 -0.52360 -0.00206 0.00000 -0.00702 -0.00683 -0.53043 D7 1.57080 0.00179 0.00000 0.01728 0.01721 1.58801 D8 0.52360 0.00168 0.00000 0.03189 0.03183 0.55542 D9 2.61799 -0.00126 0.00000 0.00977 0.00985 2.62784 D10 -1.57080 0.00258 0.00000 0.03407 0.03389 -1.53691 D11 1.04720 -0.00307 0.00000 -0.04531 -0.04506 1.00214 D12 -1.04720 0.00458 0.00000 0.02155 0.02140 -1.02580 D13 3.14159 -0.00117 0.00000 -0.03356 -0.03394 3.10765 D14 -1.04720 -0.00457 0.00000 -0.05438 -0.05403 -1.10123 D15 3.14159 0.00307 0.00000 0.01248 0.01242 -3.12917 D16 1.04720 -0.00268 0.00000 -0.04263 -0.04292 1.00428 D17 3.14159 -0.00453 0.00000 -0.05259 -0.05214 3.08945 D18 1.04720 0.00311 0.00000 0.01427 0.01431 1.06150 D19 -1.04720 -0.00264 0.00000 -0.04084 -0.04103 -1.08823 D20 -2.61799 0.00079 0.00000 0.01248 0.01316 -2.60484 D21 0.52360 0.00202 0.00000 0.03834 0.03889 0.56249 D22 -0.52360 0.00361 0.00000 0.02651 0.02617 -0.49743 D23 2.61799 0.00483 0.00000 0.05237 0.05191 2.66990 D24 1.57080 -0.00481 0.00000 -0.03789 -0.03804 1.53276 D25 -1.57080 -0.00359 0.00000 -0.01203 -0.01230 -1.58309 D26 3.14159 -0.00109 0.00000 -0.02034 -0.02043 3.12116 D27 0.00000 -0.00032 0.00000 -0.00836 -0.00845 -0.00845 D28 0.00000 0.00013 0.00000 0.00552 0.00561 0.00561 D29 3.14159 0.00091 0.00000 0.01750 0.01759 -3.12400 Item Value Threshold Converged? Maximum Force 0.042960 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.795841 0.001800 NO RMS Displacement 0.179097 0.001200 NO Predicted change in Energy=-1.470547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050223 -0.049356 0.120259 2 1 0 -0.088426 -0.147005 1.187428 3 1 0 0.911502 0.031172 -0.347980 4 6 0 -1.155974 -0.028161 -0.603110 5 1 0 -2.109057 -0.104422 -0.116128 6 6 0 -1.140733 0.080026 -2.124677 7 1 0 -2.023180 0.602960 -2.463358 8 1 0 -0.269610 0.642663 -2.408154 9 6 0 -1.120945 -1.333982 -2.766654 10 1 0 -1.988609 -1.867930 -2.405106 11 1 0 -0.242224 -1.855214 -2.413271 12 6 0 -1.150686 -1.399151 -4.310027 13 1 0 -1.633717 -2.259907 -4.730695 14 6 0 -0.625058 -0.528288 -5.158048 15 1 0 -0.698251 -0.698269 -6.214074 16 1 0 -0.111643 0.348657 -4.834674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072308 0.000000 3 H 1.072682 1.840946 0.000000 4 C 1.321513 2.088016 2.084003 0.000000 5 H 2.073091 2.404999 3.032476 1.073002 0.000000 6 C 2.499138 3.482662 2.714904 1.525485 2.237397 7 H 3.315592 4.199281 3.662529 2.147297 2.453010 8 H 2.630569 3.685731 2.452195 2.119865 3.032340 9 C 3.336312 4.255558 3.441579 2.527315 3.084392 10 H 3.666336 4.413454 4.031004 2.706514 2.892039 11 H 3.117172 3.988316 3.025716 2.729422 3.439071 12 C 4.760294 5.737446 4.690017 3.952325 4.492615 13 H 5.561092 6.471202 5.561957 4.716554 5.115300 14 C 5.331072 6.379531 5.080429 4.612966 5.272843 15 H 6.400375 7.447014 6.126536 5.669345 6.287128 16 H 4.971272 6.042511 4.612813 4.374786 5.143892 6 7 8 9 10 6 C 0.000000 7 H 1.080221 0.000000 8 H 1.075069 1.754887 0.000000 9 C 1.553044 2.158185 2.181838 0.000000 10 H 2.142911 2.471819 3.042703 1.081045 0.000000 11 H 2.153082 3.035941 2.498032 1.081070 1.746450 12 C 2.638905 2.860049 2.926161 1.545035 2.133212 13 H 3.536898 3.672670 3.959784 2.231082 2.384944 14 C 3.136447 3.239725 3.009881 2.571733 3.351507 15 H 4.186251 4.185272 4.057937 3.530936 4.188242 16 H 2.911232 3.056433 2.449366 2.850732 3.786695 11 12 13 14 15 11 H 0.000000 12 C 2.151972 0.000000 13 H 2.733219 1.072931 0.000000 14 C 3.072637 1.324321 2.049030 0.000000 15 H 3.999074 2.078780 2.348238 1.072120 0.000000 16 H 3.276781 2.099928 3.021941 1.066395 1.828361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693920 -0.316790 -0.523926 2 1 0 -3.714772 0.002226 -0.600955 3 1 0 -2.324831 -1.016741 -1.248143 4 6 0 -1.907570 0.137466 0.436127 5 1 0 -2.296473 0.833000 1.154682 6 6 0 -0.442946 -0.270496 0.560815 7 1 0 -0.148567 -0.264874 1.600136 8 1 0 -0.342834 -1.268435 0.173687 9 6 0 0.462344 0.720810 -0.220023 10 1 0 0.279999 1.709838 0.176503 11 1 0 0.153541 0.718933 -1.256049 12 6 0 1.985925 0.472650 -0.154823 13 1 0 2.603604 1.347495 -0.220391 14 6 0 2.603020 -0.694855 -0.055068 15 1 0 3.674266 -0.734444 -0.037531 16 1 0 2.074941 -1.619711 -0.000555 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8122574 1.5232747 1.4734792 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 214.2104481191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.686678945 A.U. after 13 cycles Convg = 0.1682D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010729012 0.000261784 -0.004110039 2 1 0.003036073 -0.000000042 0.000601081 3 1 0.002753111 0.000240142 0.002425118 4 6 0.009576604 0.000176339 -0.002389926 5 1 -0.002535298 -0.001244871 -0.001289106 6 6 -0.003628861 -0.005441843 0.005198234 7 1 -0.000542972 0.002635551 -0.002133235 8 1 0.003807015 0.002461181 -0.005082309 9 6 -0.003260695 0.001734980 -0.012978071 10 1 -0.000601770 -0.003212023 0.002089938 11 1 0.001383130 -0.002846462 0.001254895 12 6 0.005800489 0.012148408 0.004336934 13 1 -0.001973786 -0.003477410 0.003058169 14 6 -0.006362518 -0.010841316 0.010105746 15 1 0.001367713 0.002225170 -0.001358380 16 1 0.001910777 0.005180412 0.000270951 ------------------------------------------------------------------- Cartesian Forces: Max 0.012978071 RMS 0.004838429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016630884 RMS 0.003752776 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= 6.26D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00236 0.00237 0.00242 0.01233 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02688 0.03607 Eigenvalues --- 0.04239 0.05310 0.05412 0.08902 0.09829 Eigenvalues --- 0.12572 0.13181 0.15133 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16107 0.21217 0.21979 Eigenvalues --- 0.22023 0.26033 0.28268 0.28519 0.35356 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39611 Eigenvalues --- 0.52130 0.545541000.000001000.000001000.00000 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=-3.78517966D-03. Quartic linear search produced a step of -0.09527. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.06369635 RMS(Int)= 0.00120937 Iteration 2 RMS(Cart)= 0.00173968 RMS(Int)= 0.00006210 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00006209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02637 0.00049 -0.00042 0.00205 0.00163 2.02800 R2 2.02708 0.00143 -0.00048 0.00415 0.00367 2.03075 R3 2.49730 -0.00473 0.00607 -0.02214 -0.01608 2.48122 R4 2.02768 0.00176 -0.00054 0.00497 0.00443 2.03211 R5 2.88275 -0.00473 0.00261 -0.01910 -0.01649 2.86626 R6 2.04132 0.00239 -0.00184 0.00951 0.00767 2.04899 R7 2.03159 0.00571 -0.00091 0.01409 0.01318 2.04476 R8 2.93483 -0.00365 -0.00235 -0.00413 -0.00648 2.92835 R9 2.04288 0.00277 -0.00199 0.01067 0.00868 2.05156 R10 2.04293 0.00291 -0.00199 0.01096 0.00897 2.05190 R11 2.91969 -0.01663 -0.00091 -0.04258 -0.04349 2.87620 R12 2.02755 0.00248 -0.00053 0.00644 0.00591 2.03346 R13 2.50260 -0.00926 0.00556 -0.02734 -0.02178 2.48082 R14 2.02601 0.00089 -0.00038 0.00279 0.00241 2.02843 R15 2.01519 0.00526 0.00065 0.00928 0.00993 2.02512 A1 2.06371 -0.00434 0.00292 -0.02728 -0.02436 2.03935 A2 2.11345 0.00185 -0.00182 0.01292 0.01110 2.12455 A3 2.10603 0.00249 -0.00111 0.01436 0.01324 2.11927 A4 2.08708 -0.00016 0.00070 0.00051 0.00121 2.08828 A5 2.13975 0.00488 -0.00432 0.02722 0.02290 2.16265 A6 2.05624 -0.00473 0.00364 -0.02786 -0.02423 2.03201 A7 1.91654 0.00069 -0.00056 0.00652 0.00596 1.92250 A8 1.88411 0.00295 0.00253 0.01780 0.02034 1.90446 A9 1.92609 -0.00156 -0.00147 0.00113 -0.00033 1.92575 A10 1.90278 -0.00123 0.00075 -0.01539 -0.01477 1.88801 A11 1.89818 0.00049 0.00119 -0.00546 -0.00430 1.89387 A12 1.93604 -0.00132 -0.00242 -0.00462 -0.00712 1.92892 A13 1.87677 0.00462 0.00323 0.01762 0.02096 1.89773 A14 1.89043 0.00360 0.00193 -0.00002 0.00190 1.89233 A15 2.03877 -0.01253 -0.01221 -0.01603 -0.02818 2.01059 A16 1.88065 -0.00286 0.00286 -0.01222 -0.00926 1.87139 A17 1.87318 0.00401 0.00357 0.01198 0.01571 1.88890 A18 1.89847 0.00357 0.00116 -0.00137 -0.00022 1.89825 A19 2.01990 -0.00161 0.00710 -0.02788 -0.02083 1.99907 A20 2.21966 -0.00569 -0.01193 0.00864 -0.00335 2.21631 A21 2.04336 0.00730 0.00486 0.01962 0.02443 2.06780 A22 2.09368 0.00287 0.00007 0.01352 0.01353 2.10720 A23 2.13848 -0.00004 -0.00420 0.00942 0.00516 2.14364 A24 2.05097 -0.00282 0.00414 -0.02274 -0.01867 2.03230 D1 0.00587 -0.00007 -0.00056 -0.00230 -0.00288 0.00299 D2 -3.11876 0.00018 -0.00218 0.00708 0.00492 -3.11384 D3 -3.13561 0.00018 -0.00057 0.00394 0.00335 -3.13225 D4 0.02295 0.00043 -0.00219 0.01332 0.01115 0.03410 D5 -2.60285 0.00037 -0.00144 0.06880 0.06736 -2.53549 D6 -0.53043 0.00101 0.00065 0.06443 0.06508 -0.46535 D7 1.58801 0.00030 -0.00164 0.07070 0.06911 1.65712 D8 0.55542 0.00057 -0.00303 0.07776 0.07470 0.63013 D9 2.62784 0.00122 -0.00094 0.07340 0.07242 2.70027 D10 -1.53691 0.00051 -0.00323 0.07967 0.07646 -1.46045 D11 1.00214 -0.00047 0.00429 -0.00676 -0.00243 0.99971 D12 -1.02580 -0.00139 -0.00204 -0.00165 -0.00365 -1.02946 D13 3.10765 -0.00001 0.00323 0.01183 0.01504 3.12269 D14 -1.10123 -0.00067 0.00515 -0.01203 -0.00684 -1.10806 D15 -3.12917 -0.00159 -0.00118 -0.00693 -0.00806 -3.13723 D16 1.00428 -0.00021 0.00409 0.00656 0.01064 1.01492 D17 3.08945 0.00135 0.00497 0.01324 0.01818 3.10763 D18 1.06150 0.00042 -0.00136 0.01834 0.01695 1.07846 D19 -1.08823 0.00181 0.00391 0.03183 0.03565 -1.05258 D20 -2.60484 -0.00117 -0.00125 -0.08763 -0.08897 -2.69381 D21 0.56249 -0.00153 -0.00371 -0.10589 -0.10949 0.45300 D22 -0.49743 -0.00036 -0.00249 -0.06605 -0.06863 -0.56606 D23 2.66990 -0.00072 -0.00495 -0.08432 -0.08915 2.58075 D24 1.53276 0.00026 0.00362 -0.07473 -0.07123 1.46153 D25 -1.58309 -0.00010 0.00117 -0.09300 -0.09175 -1.67484 D26 3.12116 0.00010 0.00195 0.00796 0.01005 3.13121 D27 -0.00845 -0.00073 0.00081 -0.01241 -0.01146 -0.01992 D28 0.00561 -0.00014 -0.00053 -0.00991 -0.01059 -0.00498 D29 -3.12400 -0.00097 -0.00168 -0.03028 -0.03210 3.12708 Item Value Threshold Converged? Maximum Force 0.016631 0.000450 NO RMS Force 0.003753 0.000300 NO Maximum Displacement 0.177558 0.001800 NO RMS Displacement 0.063342 0.001200 NO Predicted change in Energy=-2.119611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054127 -0.022233 0.118465 2 1 0 -0.114083 -0.110293 1.186335 3 1 0 0.927871 0.081086 -0.305590 4 6 0 -1.128239 -0.032794 -0.636623 5 1 0 -2.097665 -0.129095 -0.181305 6 6 0 -1.099137 0.053301 -2.150656 7 1 0 -1.955823 0.612742 -2.509511 8 1 0 -0.202437 0.574643 -2.458785 9 6 0 -1.142960 -1.365734 -2.771732 10 1 0 -2.034240 -1.874141 -2.417120 11 1 0 -0.286989 -1.926088 -2.407978 12 6 0 -1.144681 -1.407420 -4.293180 13 1 0 -1.595918 -2.288251 -4.715588 14 6 0 -0.657865 -0.501084 -5.108649 15 1 0 -0.704938 -0.638166 -6.172215 16 1 0 -0.205602 0.407320 -4.764134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073171 0.000000 3 H 1.074625 1.829791 0.000000 4 C 1.313006 2.087509 2.085699 0.000000 5 H 2.068170 2.409438 3.035373 1.075349 0.000000 6 C 2.499332 3.483189 2.741132 1.516758 2.215551 7 H 3.305435 4.192144 3.668191 2.146934 2.447649 8 H 2.649618 3.709966 2.481420 2.132221 3.045333 9 C 3.368054 4.277968 3.530366 2.517069 3.025069 10 H 3.712088 4.447814 4.129839 2.716904 2.836913 11 H 3.172034 4.030645 3.150344 2.725796 3.386119 12 C 4.750859 5.724488 4.734132 3.906441 4.410194 13 H 5.556980 6.463129 5.606367 4.684418 5.047120 14 C 5.283609 6.330501 5.091450 4.521014 5.146855 15 H 6.354179 7.401083 6.131939 5.584661 6.171697 16 H 4.903798 5.973641 4.611920 4.252212 4.986979 6 7 8 9 10 6 C 0.000000 7 H 1.084280 0.000000 8 H 1.082041 1.754534 0.000000 9 C 1.549618 2.154965 2.178894 0.000000 10 H 2.158808 2.489834 3.058395 1.085637 0.000000 11 H 2.154943 3.039898 2.502676 1.085817 1.748047 12 C 2.593490 2.814336 2.860316 1.522021 2.128085 13 H 3.508352 3.662249 3.902706 2.198815 2.376251 14 C 3.041675 3.111402 2.895925 2.538527 3.320244 15 H 4.099568 4.067541 3.938651 3.504926 4.170781 16 H 2.784601 2.861607 2.311415 2.827017 3.749327 11 12 13 14 15 11 H 0.000000 12 C 2.135097 0.000000 13 H 2.677596 1.076060 0.000000 14 C 3.076006 1.312793 2.056309 0.000000 15 H 4.000363 2.077474 2.374529 1.073397 0.000000 16 H 3.317060 2.096890 3.033387 1.071648 1.823477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703567 -0.288422 -0.500403 2 1 0 -3.722859 0.046030 -0.530093 3 1 0 -2.394795 -0.972846 -1.269195 4 6 0 -1.872345 0.112192 0.433708 5 1 0 -2.214114 0.791055 1.194440 6 6 0 -0.414607 -0.301004 0.503173 7 1 0 -0.103133 -0.399468 1.537074 8 1 0 -0.295541 -1.262708 0.021757 9 6 0 0.480063 0.763355 -0.180948 10 1 0 0.312574 1.721575 0.301099 11 1 0 0.164053 0.864003 -1.214876 12 6 0 1.973330 0.470358 -0.151767 13 1 0 2.601084 1.342116 -0.213972 14 6 0 2.545423 -0.708126 -0.066268 15 1 0 3.614892 -0.799812 -0.063208 16 1 0 1.988061 -1.620075 0.012008 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8764225 1.5582972 1.4947029 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 215.4933964354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.688912657 A.U. after 11 cycles Convg = 0.7430D-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 0.002251414 0.000866194 0.002140070 2 1 0.000986706 -0.000085724 0.000128675 3 1 0.000735131 -0.000001718 0.000987013 4 6 -0.002922306 0.000824842 -0.004385066 5 1 -0.000823083 -0.001192147 -0.000550014 6 6 -0.001288962 -0.001738182 0.002131960 7 1 0.000781534 0.000965705 -0.000184659 8 1 0.000766512 -0.000712648 -0.001350408 9 6 0.000192351 0.001375596 -0.003885954 10 1 0.000826762 -0.000011174 0.001008338 11 1 -0.000757425 -0.001088967 0.000846637 12 6 -0.003308141 -0.002555951 0.005461463 13 1 0.001016979 -0.001218873 0.000224063 14 6 0.000029145 0.002694298 -0.002176710 15 1 0.000803460 0.000964873 -0.000256993 16 1 0.000709924 0.000913877 -0.000138416 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461463 RMS 0.001729438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005326913 RMS 0.001307271 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= 1.05D+00 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00201 0.00238 0.00241 0.01252 0.01275 Eigenvalues --- 0.02679 0.02682 0.02686 0.02722 0.03750 Eigenvalues --- 0.04207 0.05300 0.05421 0.08828 0.09640 Eigenvalues --- 0.12450 0.13033 0.15000 0.15998 0.16000 Eigenvalues --- 0.16000 0.16086 0.16222 0.21308 0.21986 Eigenvalues --- 0.22244 0.26427 0.28070 0.28608 0.32729 Eigenvalues --- 0.37006 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37363 0.37903 Eigenvalues --- 0.54117 0.655631000.000001000.000001000.00000 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=-1.55551456D-03. Quartic linear search produced a step of 0.35300. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.09564733 RMS(Int)= 0.00275281 Iteration 2 RMS(Cart)= 0.00424758 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00003310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02800 0.00008 0.00058 0.00024 0.00081 2.02881 R2 2.03075 0.00028 0.00130 0.00049 0.00179 2.03253 R3 2.48122 0.00513 -0.00567 0.00706 0.00138 2.48260 R4 2.03211 0.00062 0.00157 0.00125 0.00281 2.03493 R5 2.86626 -0.00170 -0.00582 -0.00484 -0.01067 2.85559 R6 2.04899 -0.00006 0.00271 -0.00003 0.00268 2.05167 R7 2.04476 0.00068 0.00465 0.00037 0.00502 2.04979 R8 2.92835 -0.00140 -0.00229 -0.00203 -0.00431 2.92404 R9 2.05156 -0.00034 0.00306 -0.00079 0.00228 2.05383 R10 2.05190 0.00025 0.00317 0.00065 0.00381 2.05571 R11 2.87620 -0.00313 -0.01535 -0.00317 -0.01852 2.85768 R12 2.03346 0.00048 0.00209 0.00069 0.00278 2.03624 R13 2.48082 0.00533 -0.00769 0.00856 0.00087 2.48169 R14 2.02843 0.00010 0.00085 0.00014 0.00099 2.02942 R15 2.02512 0.00103 0.00350 0.00068 0.00418 2.02931 A1 2.03935 -0.00148 -0.00860 -0.00675 -0.01536 2.02400 A2 2.12455 0.00052 0.00392 0.00254 0.00646 2.13100 A3 2.11927 0.00096 0.00468 0.00424 0.00891 2.12818 A4 2.08828 0.00015 0.00043 0.00117 0.00157 2.08985 A5 2.16265 0.00138 0.00808 0.00522 0.01328 2.17593 A6 2.03201 -0.00153 -0.00855 -0.00658 -0.01515 2.01686 A7 1.92250 -0.00046 0.00210 -0.00211 0.00000 1.92250 A8 1.90446 0.00090 0.00718 0.00477 0.01197 1.91642 A9 1.92575 0.00060 -0.00012 0.00477 0.00466 1.93041 A10 1.88801 -0.00013 -0.00521 -0.00263 -0.00792 1.88009 A11 1.89387 0.00024 -0.00152 0.00083 -0.00072 1.89315 A12 1.92892 -0.00118 -0.00251 -0.00586 -0.00844 1.92048 A13 1.89773 0.00082 0.00740 -0.00266 0.00480 1.90254 A14 1.89233 0.00067 0.00067 0.00006 0.00068 1.89301 A15 2.01059 -0.00301 -0.00995 0.00100 -0.00894 2.00165 A16 1.87139 -0.00108 -0.00327 -0.01003 -0.01332 1.85807 A17 1.88890 0.00129 0.00555 0.00301 0.00863 1.89752 A18 1.89825 0.00138 -0.00008 0.00766 0.00751 1.90577 A19 1.99907 0.00071 -0.00735 0.00070 -0.00672 1.99234 A20 2.21631 -0.00230 -0.00118 -0.00123 -0.00248 2.21383 A21 2.06780 0.00159 0.00863 0.00042 0.00897 2.07677 A22 2.10720 0.00135 0.00478 0.00574 0.01048 2.11768 A23 2.14364 -0.00017 0.00182 0.00109 0.00287 2.14651 A24 2.03230 -0.00118 -0.00659 -0.00669 -0.01331 2.01899 D1 0.00299 0.00004 -0.00101 -0.00019 -0.00124 0.00175 D2 -3.11384 0.00021 0.00174 0.00952 0.01129 -3.10255 D3 -3.13225 -0.00006 0.00118 -0.00467 -0.00353 -3.13578 D4 0.03410 0.00011 0.00394 0.00503 0.00901 0.04310 D5 -2.53549 0.00064 0.02378 0.10975 0.13355 -2.40195 D6 -0.46535 0.00075 0.02297 0.10818 0.13115 -0.33420 D7 1.65712 0.00025 0.02440 0.10703 0.13148 1.78860 D8 0.63013 0.00078 0.02637 0.11907 0.14541 0.77554 D9 2.70027 0.00090 0.02557 0.11750 0.14302 2.84328 D10 -1.46045 0.00040 0.02699 0.11636 0.14335 -1.31710 D11 0.99971 -0.00070 -0.00086 -0.05636 -0.05718 0.94253 D12 -1.02946 -0.00022 -0.00129 -0.04307 -0.04434 -1.07380 D13 3.12269 -0.00046 0.00531 -0.05378 -0.04848 3.07421 D14 -1.10806 -0.00065 -0.00241 -0.05720 -0.05957 -1.16764 D15 -3.13723 -0.00017 -0.00285 -0.04392 -0.04673 3.09922 D16 1.01492 -0.00041 0.00375 -0.05462 -0.05087 0.96404 D17 3.10763 0.00006 0.00642 -0.05108 -0.04469 3.06294 D18 1.07846 0.00053 0.00598 -0.03780 -0.03185 1.04661 D19 -1.05258 0.00029 0.01258 -0.04851 -0.03598 -1.08856 D20 -2.69381 -0.00086 -0.03141 -0.12463 -0.15602 -2.84983 D21 0.45300 -0.00055 -0.03865 -0.09836 -0.13699 0.31602 D22 -0.56606 -0.00087 -0.02423 -0.12512 -0.14937 -0.71543 D23 2.58075 -0.00056 -0.03147 -0.09885 -0.13033 2.45042 D24 1.46153 -0.00071 -0.02514 -0.13127 -0.15642 1.30511 D25 -1.67484 -0.00040 -0.03239 -0.10500 -0.13739 -1.81223 D26 3.13121 -0.00040 0.00355 -0.02168 -0.01813 3.11308 D27 -0.01992 0.00002 -0.00405 -0.00313 -0.00718 -0.02709 D28 -0.00498 -0.00007 -0.00374 0.00551 0.00177 -0.00321 D29 3.12708 0.00035 -0.01133 0.02406 0.01272 3.13980 Item Value Threshold Converged? Maximum Force 0.005327 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.296428 0.001800 NO RMS Displacement 0.095671 0.001200 NO Predicted change in Energy=-1.125552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076403 0.022154 0.158459 2 1 0 -0.187724 -0.065967 1.222632 3 1 0 0.926606 0.173517 -0.199191 4 6 0 -1.102725 -0.046044 -0.658802 5 1 0 -2.092837 -0.193192 -0.261812 6 6 0 -1.007902 0.022052 -2.165400 7 1 0 -1.798960 0.651148 -2.561890 8 1 0 -0.059688 0.462442 -2.454400 9 6 0 -1.147408 -1.389312 -2.784135 10 1 0 -2.063997 -1.846245 -2.420403 11 1 0 -0.329452 -2.007334 -2.420292 12 6 0 -1.157640 -1.417912 -4.296050 13 1 0 -1.532627 -2.336146 -4.717126 14 6 0 -0.741850 -0.470122 -5.104410 15 1 0 -0.766343 -0.595040 -6.170762 16 1 0 -0.357882 0.469793 -4.754685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073602 0.000000 3 H 1.075570 1.822269 0.000000 4 C 1.313736 2.092227 2.092279 0.000000 5 H 2.070993 2.418515 3.042275 1.076836 0.000000 6 C 2.503599 3.487004 2.762470 1.511114 2.201604 7 H 3.280722 4.175278 3.638570 2.143028 2.467719 8 H 2.649748 3.717011 2.478350 2.137909 3.061208 9 C 3.434843 4.327403 3.664137 2.514638 2.947313 10 H 3.753928 4.467828 4.237561 2.695924 2.718994 11 H 3.291324 4.130362 3.356648 2.747263 3.325609 12 C 4.804739 5.764056 4.864256 3.887751 4.318519 13 H 5.608342 6.499477 5.723458 4.679677 4.975531 14 C 5.327565 6.364107 5.221034 4.480346 5.035138 15 H 6.396560 7.434849 6.254312 5.549437 6.069329 16 H 4.941517 6.003691 4.742385 4.194894 4.861638 6 7 8 9 10 6 C 0.000000 7 H 1.085698 0.000000 8 H 1.084700 1.752779 0.000000 9 C 1.547335 2.153461 2.172753 0.000000 10 H 2.161226 2.515400 3.057523 1.086842 0.000000 11 H 2.154919 3.040894 2.484699 1.087835 1.742010 12 C 2.575964 2.774817 2.851825 1.512220 2.126736 13 H 3.513935 3.693224 3.888647 2.186628 2.407758 14 C 2.991789 2.973068 2.890947 2.528451 3.293278 15 H 4.059813 3.955153 3.927974 3.499331 4.161083 16 H 2.706916 2.630199 2.319544 2.821824 3.704556 11 12 13 14 15 11 H 0.000000 12 C 2.133491 0.000000 13 H 2.613656 1.077531 0.000000 14 C 3.120510 1.313252 2.063337 0.000000 15 H 4.031311 2.084412 2.394096 1.073923 0.000000 16 H 3.403874 2.100806 3.042158 1.073862 1.818237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758046 -0.251670 -0.447732 2 1 0 -3.765792 0.115253 -0.398364 3 1 0 -2.540344 -0.922421 -1.259858 4 6 0 -1.845690 0.093169 0.432378 5 1 0 -2.103857 0.763260 1.234815 6 6 0 -0.401240 -0.348811 0.391337 7 1 0 -0.063481 -0.616257 1.387897 8 1 0 -0.303485 -1.227373 -0.237270 9 6 0 0.501279 0.788659 -0.143329 10 1 0 0.330916 1.683801 0.449057 11 1 0 0.190399 1.026885 -1.158211 12 6 0 1.980972 0.476767 -0.136938 13 1 0 2.614554 1.342960 -0.233676 14 6 0 2.535029 -0.710965 -0.053599 15 1 0 3.601593 -0.832986 -0.082988 16 1 0 1.965670 -1.616013 0.045891 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2546012 1.5571596 1.4789402 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 215.6802229202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.690068889 A.U. after 11 cycles Convg = 0.9730D-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 0.003464178 0.001012826 0.002179522 2 1 -0.000545495 0.000238040 -0.000155488 3 1 -0.000540103 -0.000251490 -0.000304656 4 6 -0.002877285 -0.000737556 -0.002159027 5 1 0.000224348 -0.000605167 0.000065506 6 6 0.000444207 0.000693987 -0.000262469 7 1 0.000448097 0.000215052 0.000676333 8 1 -0.000305140 -0.001197422 0.000389978 9 6 -0.000082280 0.001620770 0.001664601 10 1 0.000140224 0.000691034 -0.000074422 11 1 -0.000810630 -0.000066237 -0.000503547 12 6 -0.000777251 -0.005399844 0.001640566 13 1 0.000958189 0.000420461 -0.000581906 14 6 0.001050355 0.004267893 -0.003070518 15 1 -0.000482308 -0.000131155 0.000319559 16 1 -0.000309108 -0.000771192 0.000175967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399844 RMS 0.001487226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004095945 RMS 0.000785337 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 3 4 Trust test= 1.03D+00 RLast= 5.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00128 0.00238 0.00265 0.01268 0.01402 Eigenvalues --- 0.02681 0.02683 0.02710 0.02806 0.03767 Eigenvalues --- 0.04176 0.05411 0.05477 0.08905 0.09656 Eigenvalues --- 0.12451 0.13010 0.15895 0.16000 0.16000 Eigenvalues --- 0.16031 0.16116 0.16512 0.21573 0.22072 Eigenvalues --- 0.22490 0.26430 0.28042 0.28626 0.34018 Eigenvalues --- 0.37180 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37274 0.37374 0.39393 Eigenvalues --- 0.54249 0.641901000.000001000.000001000.00000 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=-8.34344372D-04. Quartic linear search produced a step of 0.66084. Iteration 1 RMS(Cart)= 0.11353579 RMS(Int)= 0.01432362 Iteration 2 RMS(Cart)= 0.02340642 RMS(Int)= 0.00026728 Iteration 3 RMS(Cart)= 0.00042119 RMS(Int)= 0.00004193 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02881 -0.00012 0.00054 -0.00017 0.00037 2.02918 R2 2.03253 -0.00044 0.00118 -0.00130 -0.00012 2.03241 R3 2.48260 0.00298 0.00091 -0.00028 0.00064 2.48324 R4 2.03493 -0.00010 0.00186 -0.00022 0.00164 2.03657 R5 2.85559 -0.00034 -0.00705 -0.00266 -0.00971 2.84588 R6 2.05167 -0.00045 0.00177 0.00009 0.00186 2.05353 R7 2.04979 -0.00086 0.00332 -0.00166 0.00166 2.05145 R8 2.92404 -0.00038 -0.00285 -0.00027 -0.00312 2.92092 R9 2.05383 -0.00043 0.00150 0.00069 0.00220 2.05603 R10 2.05571 -0.00074 0.00252 -0.00115 0.00136 2.05707 R11 2.85768 0.00154 -0.01224 0.00545 -0.00679 2.85089 R12 2.03624 -0.00046 0.00184 -0.00124 0.00060 2.03684 R13 2.48169 0.00410 0.00057 0.00173 0.00230 2.48399 R14 2.02942 -0.00029 0.00066 -0.00074 -0.00009 2.02933 R15 2.02931 -0.00073 0.00276 -0.00252 0.00024 2.02955 A1 2.02400 0.00067 -0.01015 0.00505 -0.00511 2.01889 A2 2.13100 -0.00040 0.00427 -0.00262 0.00164 2.13264 A3 2.12818 -0.00027 0.00589 -0.00245 0.00344 2.13162 A4 2.08985 0.00004 0.00104 -0.00065 0.00033 2.09019 A5 2.17593 -0.00035 0.00878 0.00025 0.00898 2.18490 A6 2.01686 0.00032 -0.01001 0.00113 -0.00893 2.00792 A7 1.92250 -0.00043 0.00000 -0.00252 -0.00252 1.91997 A8 1.91642 0.00002 0.00791 -0.00404 0.00388 1.92030 A9 1.93041 0.00018 0.00308 -0.00139 0.00169 1.93210 A10 1.88009 0.00023 -0.00524 0.00472 -0.00054 1.87955 A11 1.89315 0.00038 -0.00048 0.00485 0.00436 1.89751 A12 1.92048 -0.00038 -0.00558 -0.00137 -0.00697 1.91351 A13 1.90254 -0.00043 0.00318 -0.00028 0.00286 1.90540 A14 1.89301 -0.00029 0.00045 -0.00224 -0.00176 1.89124 A15 2.00165 0.00144 -0.00591 0.01440 0.00848 2.01013 A16 1.85807 0.00021 -0.00880 -0.00008 -0.00889 1.84918 A17 1.89752 -0.00038 0.00570 -0.00315 0.00250 1.90002 A18 1.90577 -0.00063 0.00497 -0.00958 -0.00461 1.90115 A19 1.99234 0.00113 -0.00444 0.00315 -0.00146 1.99088 A20 2.21383 -0.00057 -0.00164 0.00374 0.00193 2.21576 A21 2.07677 -0.00056 0.00593 -0.00600 -0.00025 2.07652 A22 2.11768 -0.00017 0.00693 -0.00291 0.00395 2.12163 A23 2.14651 -0.00036 0.00190 -0.00062 0.00121 2.14772 A24 2.01899 0.00053 -0.00880 0.00356 -0.00530 2.01369 D1 0.00175 -0.00015 -0.00082 -0.00184 -0.00266 -0.00091 D2 -3.10255 -0.00036 0.00746 -0.02647 -0.01901 -3.12156 D3 -3.13578 -0.00007 -0.00233 0.00509 0.00276 -3.13303 D4 0.04310 -0.00028 0.00595 -0.01954 -0.01359 0.02951 D5 -2.40195 0.00060 0.08825 0.09953 0.18778 -2.21417 D6 -0.33420 0.00063 0.08667 0.10130 0.18795 -0.14625 D7 1.78860 0.00028 0.08689 0.09599 0.18289 1.97149 D8 0.77554 0.00040 0.09610 0.07586 0.17196 0.94750 D9 2.84328 0.00044 0.09451 0.07763 0.17213 3.01541 D10 -1.31710 0.00009 0.09473 0.07233 0.16707 -1.15003 D11 0.94253 -0.00017 -0.03779 0.01323 -0.02456 0.91798 D12 -1.07380 -0.00003 -0.02930 0.01469 -0.01460 -1.08839 D13 3.07421 0.00002 -0.03204 0.01893 -0.01309 3.06112 D14 -1.16764 0.00000 -0.03937 0.01409 -0.02528 -1.19292 D15 3.09922 0.00014 -0.03088 0.01556 -0.01532 3.08390 D16 0.96404 0.00019 -0.03362 0.01979 -0.01381 0.95023 D17 3.06294 -0.00029 -0.02953 0.00634 -0.02322 3.03972 D18 1.04661 -0.00014 -0.02104 0.00780 -0.01326 1.03336 D19 -1.08856 -0.00010 -0.02378 0.01204 -0.01175 -1.10031 D20 -2.84983 -0.00044 -0.10310 -0.12878 -0.23188 -3.08171 D21 0.31602 -0.00072 -0.09053 -0.17265 -0.26321 0.05281 D22 -0.71543 -0.00028 -0.09871 -0.12158 -0.22027 -0.93570 D23 2.45042 -0.00056 -0.08613 -0.16545 -0.25160 2.19882 D24 1.30511 -0.00059 -0.10337 -0.12863 -0.23197 1.07313 D25 -1.81223 -0.00087 -0.09079 -0.17250 -0.26330 -2.07553 D26 3.11308 0.00049 -0.01198 0.04413 0.03212 -3.13798 D27 -0.02709 0.00017 -0.00474 0.01678 0.01201 -0.01508 D28 -0.00321 0.00018 0.00117 -0.00176 -0.00056 -0.00377 D29 3.13980 -0.00014 0.00841 -0.02910 -0.02067 3.11913 Item Value Threshold Converged? Maximum Force 0.004096 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.469824 0.001800 NO RMS Displacement 0.130040 0.001200 NO Predicted change in Energy=-9.324353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097997 0.072021 0.204993 2 1 0 -0.270631 0.005364 1.262725 3 1 0 0.916263 0.274831 -0.089729 4 6 0 -1.064930 -0.074279 -0.672745 5 1 0 -2.069503 -0.268873 -0.334489 6 6 0 -0.895271 -0.018625 -2.168099 7 1 0 -1.588724 0.701280 -2.594404 8 1 0 0.110650 0.305423 -2.416290 9 6 0 -1.165990 -1.402745 -2.800598 10 1 0 -2.134224 -1.766586 -2.463110 11 1 0 -0.430728 -2.106173 -2.413901 12 6 0 -1.130499 -1.437244 -4.308413 13 1 0 -1.378765 -2.396714 -4.732130 14 6 0 -0.843055 -0.440020 -5.115107 15 1 0 -0.846927 -0.561175 -6.182121 16 1 0 -0.606502 0.547309 -4.764847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.075508 1.819467 0.000000 4 C 1.314073 2.093633 2.094496 0.000000 5 H 2.072217 2.421206 3.044720 1.077706 0.000000 6 C 2.505081 3.487306 2.772615 1.505977 2.191706 7 H 3.233397 4.135107 3.567943 2.137434 2.505906 8 H 2.639912 3.710871 2.462283 2.136846 3.068677 9 C 3.514132 4.392611 3.807736 2.510537 2.860716 10 H 3.826940 4.527100 4.371018 2.685647 2.603529 11 H 3.422550 4.242853 3.589616 2.749988 3.222610 12 C 4.869782 5.818769 4.991767 3.883305 4.247222 13 H 5.666587 6.552574 5.827195 4.687302 4.933972 14 C 5.396366 6.418939 5.372210 4.462911 4.938398 15 H 6.461970 7.488579 6.397264 5.535144 5.981215 16 H 5.018345 6.061200 4.924408 4.164352 4.736518 6 7 8 9 10 6 C 0.000000 7 H 1.086681 0.000000 8 H 1.085579 1.753938 0.000000 9 C 1.545682 2.155954 2.166873 0.000000 10 H 2.162731 2.530844 3.055302 1.088005 0.000000 11 H 2.152691 3.042257 2.471617 1.088557 1.737711 12 C 2.578519 2.778683 2.856128 1.508627 2.126282 13 H 3.530344 3.769817 3.857851 2.182673 2.473101 14 C 2.977441 2.865751 2.957846 2.527465 3.234190 15 H 4.050810 3.875018 3.981133 3.499248 4.115967 16 H 2.673344 2.387319 2.467496 2.823829 3.603614 11 12 13 14 15 11 H 0.000000 12 C 2.127515 0.000000 13 H 2.521383 1.077847 0.000000 14 C 3.200405 1.314471 2.064536 0.000000 15 H 4.093863 2.087747 2.398860 1.073877 0.000000 16 H 3.549480 2.102702 3.043802 1.073991 1.815269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.818581 -0.228747 -0.386004 2 1 0 -3.813948 0.146597 -0.239707 3 1 0 -2.687781 -0.887511 -1.226027 4 6 0 -1.826269 0.087657 0.415240 5 1 0 -2.002171 0.745379 1.250650 6 6 0 -0.402803 -0.378738 0.259713 7 1 0 -0.057539 -0.833720 1.184192 8 1 0 -0.341123 -1.130469 -0.521041 9 6 0 0.526000 0.807233 -0.086593 10 1 0 0.381394 1.599694 0.644741 11 1 0 0.211166 1.221485 -1.042747 12 6 0 1.995148 0.471978 -0.158458 13 1 0 2.631497 1.322070 -0.343283 14 6 0 2.543015 -0.714094 -0.013863 15 1 0 3.605733 -0.854068 -0.079052 16 1 0 1.973708 -1.601190 0.192065 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7136217 1.5414904 1.4526644 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 215.5139031055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.690796534 A.U. after 12 cycles Convg = 0.3967D-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 0.003417445 0.001219353 0.002246413 2 1 -0.001010188 -0.000125975 -0.000418754 3 1 -0.000653382 -0.000545903 -0.000883347 4 6 -0.003566549 -0.000358535 0.000128748 5 1 0.000647916 -0.000174611 0.000560273 6 6 0.001527956 0.000403335 -0.003161621 7 1 -0.000039313 -0.000180653 0.001399871 8 1 -0.000935127 -0.000582300 0.000130317 9 6 0.001710751 -0.000344771 0.003742449 10 1 -0.000260431 0.000868345 -0.000883563 11 1 -0.000557651 0.000619069 -0.000655004 12 6 -0.001830222 -0.003078819 -0.000648867 13 1 0.001202743 0.000505283 -0.000273055 14 6 -0.000336316 0.004083673 -0.002266332 15 1 0.000021839 -0.001032746 0.000390379 16 1 0.000660530 -0.001274746 0.000592096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083673 RMS 0.001518200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002216206 RMS 0.000746625 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 4 5 Trust test= 7.80D-01 RLast= 7.45D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00163 0.00243 0.00320 0.01272 0.01457 Eigenvalues --- 0.02682 0.02683 0.02704 0.02949 0.03744 Eigenvalues --- 0.04170 0.05402 0.05487 0.08925 0.09741 Eigenvalues --- 0.12434 0.13068 0.15979 0.16000 0.16003 Eigenvalues --- 0.16052 0.16183 0.16355 0.21673 0.22109 Eigenvalues --- 0.22233 0.26497 0.28275 0.28615 0.33908 Eigenvalues --- 0.37177 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37352 0.38997 Eigenvalues --- 0.54236 0.610651000.000001000.000001000.00000 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=-3.17370842D-04. Quartic linear search produced a step of -0.00303. Iteration 1 RMS(Cart)= 0.04153665 RMS(Int)= 0.00060781 Iteration 2 RMS(Cart)= 0.00090505 RMS(Int)= 0.00003971 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02918 -0.00024 0.00000 -0.00052 -0.00052 2.02866 R2 2.03241 -0.00048 0.00000 -0.00112 -0.00112 2.03130 R3 2.48324 0.00198 0.00000 0.00206 0.00206 2.48529 R4 2.03657 -0.00040 0.00000 -0.00074 -0.00074 2.03583 R5 2.84588 0.00175 0.00003 0.00437 0.00440 2.85029 R6 2.05353 -0.00064 -0.00001 -0.00102 -0.00103 2.05250 R7 2.05145 -0.00107 -0.00001 -0.00199 -0.00200 2.04945 R8 2.92092 -0.00042 0.00001 -0.00172 -0.00171 2.91920 R9 2.05603 -0.00033 -0.00001 -0.00004 -0.00005 2.05598 R10 2.05707 -0.00101 0.00000 -0.00203 -0.00204 2.05504 R11 2.85089 0.00222 0.00002 0.00513 0.00515 2.85605 R12 2.03684 -0.00062 0.00000 -0.00132 -0.00132 2.03551 R13 2.48399 0.00221 -0.00001 0.00228 0.00227 2.48626 R14 2.02933 -0.00027 0.00000 -0.00060 -0.00060 2.02873 R15 2.02955 -0.00083 0.00000 -0.00179 -0.00180 2.02775 A1 2.01889 0.00143 0.00002 0.00721 0.00722 2.02611 A2 2.13264 -0.00075 0.00000 -0.00381 -0.00383 2.12881 A3 2.13162 -0.00068 -0.00001 -0.00333 -0.00335 2.12826 A4 2.09019 -0.00009 0.00000 -0.00165 -0.00165 2.08853 A5 2.18490 -0.00131 -0.00003 -0.00379 -0.00382 2.18108 A6 2.00792 0.00140 0.00003 0.00545 0.00548 2.01340 A7 1.91997 -0.00092 0.00001 -0.00778 -0.00778 1.91220 A8 1.92030 -0.00003 -0.00001 0.00002 0.00001 1.92032 A9 1.93210 0.00057 -0.00001 0.00177 0.00177 1.93387 A10 1.87955 0.00028 0.00000 0.00263 0.00263 1.88218 A11 1.89751 0.00052 -0.00001 0.00523 0.00522 1.90274 A12 1.91351 -0.00043 0.00002 -0.00181 -0.00179 1.91172 A13 1.90540 -0.00031 -0.00001 -0.00200 -0.00201 1.90339 A14 1.89124 0.00004 0.00001 0.00307 0.00308 1.89433 A15 2.01013 0.00071 -0.00003 0.00307 0.00304 2.01318 A16 1.84918 0.00048 0.00003 0.00400 0.00402 1.85320 A17 1.90002 -0.00047 -0.00001 -0.00536 -0.00537 1.89465 A18 1.90115 -0.00045 0.00001 -0.00259 -0.00258 1.89857 A19 1.99088 0.00078 0.00000 0.00256 0.00246 1.99334 A20 2.21576 -0.00037 -0.00001 -0.00031 -0.00042 2.21534 A21 2.07652 -0.00042 0.00000 -0.00209 -0.00220 2.07433 A22 2.12163 -0.00080 -0.00001 -0.00414 -0.00431 2.11733 A23 2.14772 -0.00048 0.00000 -0.00194 -0.00210 2.14563 A24 2.01369 0.00129 0.00002 0.00658 0.00645 2.02014 D1 -0.00091 -0.00003 0.00001 -0.00180 -0.00179 -0.00270 D2 -3.12156 -0.00005 0.00006 -0.00218 -0.00213 -3.12369 D3 -3.13303 -0.00037 -0.00001 -0.01253 -0.01254 3.13762 D4 0.02951 -0.00039 0.00004 -0.01291 -0.01287 0.01664 D5 -2.21417 0.00026 -0.00057 0.04755 0.04698 -2.16719 D6 -0.14625 0.00003 -0.00057 0.04603 0.04546 -0.10078 D7 1.97149 -0.00016 -0.00055 0.04494 0.04439 2.01588 D8 0.94750 0.00025 -0.00052 0.04725 0.04673 0.99422 D9 3.01541 0.00002 -0.00052 0.04573 0.04521 3.06063 D10 -1.15003 -0.00017 -0.00051 0.04464 0.04414 -1.10589 D11 0.91798 0.00028 0.00007 0.05560 0.05568 0.97365 D12 -1.08839 -0.00015 0.00004 0.05027 0.05032 -1.03808 D13 3.06112 -0.00008 0.00004 0.04917 0.04921 3.11033 D14 -1.19292 0.00072 0.00008 0.06075 0.06083 -1.13209 D15 3.08390 0.00030 0.00005 0.05542 0.05547 3.13937 D16 0.95023 0.00037 0.00004 0.05432 0.05436 1.00459 D17 3.03972 0.00033 0.00007 0.05559 0.05565 3.09538 D18 1.03336 -0.00010 0.00004 0.05025 0.05030 1.08365 D19 -1.10031 -0.00003 0.00004 0.04916 0.04919 -1.05113 D20 -3.08171 -0.00012 0.00070 -0.05366 -0.05297 -3.13468 D21 0.05281 0.00030 0.00080 -0.02570 -0.02489 0.02792 D22 -0.93570 -0.00040 0.00067 -0.05829 -0.05764 -0.99334 D23 2.19882 0.00002 0.00076 -0.03033 -0.02956 2.16926 D24 1.07313 -0.00032 0.00070 -0.05783 -0.05713 1.01600 D25 -2.07553 0.00010 0.00080 -0.02987 -0.02905 -2.10459 D26 -3.13798 -0.00047 -0.00010 -0.02151 -0.02158 3.12362 D27 -0.01508 0.00060 -0.00004 0.01226 0.01224 -0.00284 D28 -0.00377 -0.00003 0.00000 0.00769 0.00767 0.00390 D29 3.11913 0.00104 0.00006 0.04146 0.04150 -3.12256 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.123197 0.001800 NO RMS Displacement 0.041336 0.001200 NO Predicted change in Energy=-1.670705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077421 0.090702 0.196560 2 1 0 -0.228614 0.014080 1.256617 3 1 0 0.921904 0.324991 -0.122665 4 6 0 -1.056976 -0.092661 -0.661636 5 1 0 -2.044172 -0.329698 -0.301272 6 6 0 -0.916273 -0.023235 -2.161760 7 1 0 -1.616630 0.705542 -2.559352 8 1 0 0.084812 0.299262 -2.426355 9 6 0 -1.202409 -1.398787 -2.803880 10 1 0 -2.189652 -1.736317 -2.495462 11 1 0 -0.495922 -2.121451 -2.402330 12 6 0 -1.131268 -1.435661 -4.313109 13 1 0 -1.340337 -2.401499 -4.741705 14 6 0 -0.826585 -0.437884 -5.114735 15 1 0 -0.787070 -0.569629 -6.179445 16 1 0 -0.590222 0.546038 -4.757737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073523 0.000000 3 H 1.074917 1.822849 0.000000 4 C 1.315161 2.092193 2.093057 0.000000 5 H 2.071879 2.416910 3.042717 1.077314 0.000000 6 C 2.505659 3.487058 2.767322 1.508307 2.197155 7 H 3.215936 4.119020 3.539268 2.133464 2.520603 8 H 2.636190 3.707270 2.451198 2.138111 3.073132 9 C 3.533669 4.408186 3.830540 2.513230 2.848607 10 H 3.878981 4.581228 4.422775 2.710623 2.610404 11 H 3.438458 4.244978 3.632105 2.731444 3.165739 12 C 4.876216 5.825665 4.987507 3.891327 4.260444 13 H 5.673842 6.561312 5.821256 4.696594 4.950272 14 C 5.389852 6.415292 5.344152 4.472399 4.966251 15 H 6.449269 7.479813 6.356534 5.544959 6.015878 16 H 5.001535 6.048653 4.880500 4.171792 4.768749 6 7 8 9 10 6 C 0.000000 7 H 1.086138 0.000000 8 H 1.084521 1.754326 0.000000 9 C 1.544776 2.158604 2.163986 0.000000 10 H 2.160440 2.509006 3.053121 1.087979 0.000000 11 H 2.153388 3.045084 2.489515 1.087479 1.739461 12 C 2.582532 2.809981 2.837014 1.511354 2.124714 13 H 3.534415 3.806929 3.832233 2.186235 2.491870 14 C 2.983293 2.908879 2.932817 2.530737 3.225597 15 H 4.056726 3.926742 3.949789 3.500635 4.110977 16 H 2.677588 2.431430 2.439654 2.823946 3.589598 11 12 13 14 15 11 H 0.000000 12 C 2.127216 0.000000 13 H 2.502827 1.077148 0.000000 14 C 3.209498 1.315674 2.063705 0.000000 15 H 4.093839 2.086072 2.393522 1.073557 0.000000 16 H 3.559822 2.101799 3.041530 1.073041 1.817887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816843 -0.266239 -0.388798 2 1 0 -3.814227 0.115874 -0.280787 3 1 0 -2.668045 -0.983455 -1.175505 4 6 0 -1.834009 0.121284 0.394472 5 1 0 -2.023598 0.845227 1.169435 6 6 0 -0.406236 -0.353456 0.289212 7 1 0 -0.090790 -0.771122 1.240917 8 1 0 -0.328924 -1.135077 -0.458638 9 6 0 0.533923 0.813883 -0.084626 10 1 0 0.415549 1.612761 0.644400 11 1 0 0.212674 1.224487 -1.038992 12 6 0 2.000340 0.459726 -0.176184 13 1 0 2.639753 1.288189 -0.431232 14 6 0 2.539210 -0.727703 -0.001175 15 1 0 3.596730 -0.881190 -0.104216 16 1 0 1.962567 -1.600671 0.237211 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5771875 1.5402492 1.4490342 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 215.3429399110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.690930535 A.U. after 10 cycles Convg = 0.9004D-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 0.001583549 0.000047479 0.000857299 2 1 -0.000406759 0.000099931 -0.000138540 3 1 -0.000284535 0.000027592 -0.000300734 4 6 -0.001283278 -0.000575971 0.000090539 5 1 0.000165108 0.000273404 0.000091088 6 6 0.000590904 -0.000014613 -0.001549839 7 1 -0.000067515 -0.000173796 0.000058173 8 1 -0.000344417 -0.000056585 0.000387236 9 6 -0.000304061 -0.000278287 0.001663669 10 1 -0.000044561 0.000352029 -0.000206046 11 1 -0.000100081 0.000401463 -0.000366545 12 6 0.001170490 -0.001317592 -0.000198842 13 1 -0.000654741 0.000362129 -0.000057050 14 6 0.001189036 0.001240098 -0.000713977 15 1 -0.000527215 -0.000243439 0.000082813 16 1 -0.000681924 -0.000143841 0.000300757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663669 RMS 0.000649871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000961743 RMS 0.000335065 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 5 6 Trust test= 8.02D-01 RLast= 2.31D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00182 0.00247 0.00320 0.01267 0.01620 Eigenvalues --- 0.02666 0.02682 0.02683 0.03589 0.04013 Eigenvalues --- 0.04200 0.05311 0.05401 0.08812 0.09744 Eigenvalues --- 0.12659 0.13062 0.14126 0.15994 0.16000 Eigenvalues --- 0.16013 0.16062 0.16220 0.21148 0.21924 Eigenvalues --- 0.22145 0.26116 0.27770 0.28439 0.34213 Eigenvalues --- 0.36763 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37247 0.37343 0.38770 Eigenvalues --- 0.54261 0.589381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.33696176D-05. Quartic linear search produced a step of -0.13343. Iteration 1 RMS(Cart)= 0.00774893 RMS(Int)= 0.00004960 Iteration 2 RMS(Cart)= 0.00006334 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 -0.00009 0.00007 -0.00040 -0.00034 2.02833 R2 2.03130 -0.00017 0.00015 -0.00076 -0.00061 2.03069 R3 2.48529 0.00096 -0.00027 0.00249 0.00221 2.48751 R4 2.03583 -0.00018 0.00010 -0.00076 -0.00066 2.03517 R5 2.85029 0.00062 -0.00059 0.00410 0.00351 2.85380 R6 2.05250 -0.00009 0.00014 -0.00071 -0.00058 2.05193 R7 2.04945 -0.00043 0.00027 -0.00185 -0.00158 2.04786 R8 2.91920 -0.00055 0.00023 -0.00206 -0.00183 2.91737 R9 2.05598 -0.00013 0.00001 -0.00048 -0.00047 2.05551 R10 2.05504 -0.00047 0.00027 -0.00187 -0.00160 2.05344 R11 2.85605 0.00061 -0.00069 0.00428 0.00359 2.85964 R12 2.03551 -0.00017 0.00018 -0.00090 -0.00073 2.03479 R13 2.48626 0.00084 -0.00030 0.00232 0.00202 2.48828 R14 2.02873 -0.00007 0.00008 -0.00036 -0.00028 2.02845 R15 2.02775 -0.00018 0.00024 -0.00111 -0.00087 2.02688 A1 2.02611 0.00052 -0.00096 0.00540 0.00444 2.03055 A2 2.12881 -0.00028 0.00051 -0.00286 -0.00234 2.12647 A3 2.12826 -0.00024 0.00045 -0.00255 -0.00210 2.12616 A4 2.08853 0.00011 0.00022 -0.00035 -0.00014 2.08839 A5 2.18108 -0.00053 0.00051 -0.00380 -0.00329 2.17779 A6 2.01340 0.00042 -0.00073 0.00425 0.00352 2.01692 A7 1.91220 -0.00005 0.00104 -0.00322 -0.00219 1.91001 A8 1.92032 -0.00028 0.00000 -0.00222 -0.00222 1.91809 A9 1.93387 0.00026 -0.00024 0.00181 0.00158 1.93545 A10 1.88218 0.00010 -0.00035 0.00165 0.00130 1.88348 A11 1.90274 -0.00014 -0.00070 0.00103 0.00033 1.90307 A12 1.91172 0.00011 0.00024 0.00097 0.00121 1.91293 A13 1.90339 0.00010 0.00027 -0.00175 -0.00149 1.90189 A14 1.89433 0.00020 -0.00041 0.00251 0.00210 1.89643 A15 2.01318 -0.00066 -0.00041 -0.00223 -0.00264 2.01054 A16 1.85320 0.00012 -0.00054 0.00453 0.00399 1.85720 A17 1.89465 0.00016 0.00072 -0.00273 -0.00202 1.89263 A18 1.89857 0.00013 0.00034 0.00028 0.00063 1.89920 A19 1.99334 0.00036 -0.00033 0.00233 0.00196 1.99530 A20 2.21534 -0.00053 0.00006 -0.00175 -0.00174 2.21360 A21 2.07433 0.00018 0.00029 -0.00029 -0.00004 2.07429 A22 2.11733 -0.00022 0.00057 -0.00285 -0.00229 2.11504 A23 2.14563 -0.00031 0.00028 -0.00221 -0.00194 2.14369 A24 2.02014 0.00054 -0.00086 0.00520 0.00432 2.02446 D1 -0.00270 -0.00008 0.00024 -0.00061 -0.00037 -0.00308 D2 -3.12369 -0.00023 0.00028 -0.00714 -0.00685 -3.13054 D3 3.13762 0.00014 0.00167 0.00151 0.00318 3.14080 D4 0.01664 -0.00001 0.00172 -0.00502 -0.00330 0.01334 D5 -2.16719 0.00003 -0.00627 -0.00005 -0.00632 -2.17351 D6 -0.10078 -0.00005 -0.00607 -0.00132 -0.00739 -0.10817 D7 2.01588 0.00007 -0.00592 -0.00039 -0.00631 2.00957 D8 0.99422 -0.00011 -0.00623 -0.00629 -0.01253 0.98169 D9 3.06063 -0.00018 -0.00603 -0.00756 -0.01359 3.04703 D10 -1.10589 -0.00007 -0.00589 -0.00663 -0.01252 -1.11841 D11 0.97365 0.00019 -0.00743 0.01200 0.00457 0.97822 D12 -1.03808 -0.00011 -0.00671 0.00621 -0.00050 -1.03858 D13 3.11033 0.00002 -0.00657 0.00546 -0.00110 3.10923 D14 -1.13209 0.00018 -0.00812 0.01420 0.00608 -1.12601 D15 3.13937 -0.00012 -0.00740 0.00841 0.00101 3.14038 D16 1.00459 0.00001 -0.00725 0.00766 0.00041 1.00500 D17 3.09538 0.00008 -0.00743 0.01104 0.00362 3.09899 D18 1.08365 -0.00022 -0.00671 0.00526 -0.00145 1.08220 D19 -1.05113 -0.00009 -0.00656 0.00451 -0.00205 -1.05318 D20 -3.13468 0.00025 0.00707 0.00335 0.01042 -3.12425 D21 0.02792 -0.00025 0.00332 -0.01366 -0.01035 0.01757 D22 -0.99334 0.00005 0.00769 -0.00263 0.00507 -0.98827 D23 2.16926 -0.00045 0.00394 -0.01965 -0.01570 2.15356 D24 1.01600 0.00035 0.00762 0.00141 0.00904 1.02504 D25 -2.10459 -0.00016 0.00388 -0.01560 -0.01173 -2.11632 D26 3.12362 0.00065 0.00288 0.01611 0.01898 -3.14058 D27 -0.00284 -0.00025 -0.00163 0.00399 0.00235 -0.00048 D28 0.00390 0.00012 -0.00102 -0.00163 -0.00264 0.00125 D29 -3.12256 -0.00078 -0.00554 -0.01375 -0.01928 3.14135 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.028185 0.001800 NO RMS Displacement 0.007759 0.001200 NO Predicted change in Energy=-4.002651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077533 0.089620 0.196596 2 1 0 -0.232429 0.023456 1.256644 3 1 0 0.922713 0.313546 -0.126079 4 6 0 -1.059447 -0.091110 -0.661258 5 1 0 -2.048815 -0.314783 -0.299358 6 6 0 -0.913979 -0.027049 -2.163034 7 1 0 -1.613781 0.700446 -2.563111 8 1 0 0.087336 0.295537 -2.423180 9 6 0 -1.197417 -1.403158 -2.802822 10 1 0 -2.187478 -1.736701 -2.500034 11 1 0 -0.493310 -2.125773 -2.399299 12 6 0 -1.121542 -1.439025 -4.313748 13 1 0 -1.338051 -2.401182 -4.745949 14 6 0 -0.825281 -0.435588 -5.113215 15 1 0 -0.798345 -0.563121 -6.178679 16 1 0 -0.599475 0.548678 -4.751742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073346 0.000000 3 H 1.074595 1.824946 0.000000 4 C 1.316333 2.091754 2.092635 0.000000 5 H 2.072550 2.415534 3.042170 1.076964 0.000000 6 C 2.506214 3.487300 2.763807 1.510164 2.200893 7 H 3.217010 4.117886 3.538732 2.133282 2.518834 8 H 2.633023 3.703698 2.444351 2.137516 3.073475 9 C 3.532568 4.409728 3.821908 2.515314 2.859506 10 H 3.880609 4.586175 4.417291 2.713212 2.623748 11 H 3.437952 4.248902 3.622558 2.735169 3.179471 12 C 4.875440 5.827404 4.978660 3.893766 4.270724 13 H 5.676421 6.567526 5.815841 4.700931 4.962904 14 C 5.387863 6.413837 5.337435 4.471400 4.968386 15 H 6.449014 7.479864 6.353311 5.543727 6.015960 16 H 4.996920 6.042457 4.875357 4.165689 4.761290 6 7 8 9 10 6 C 0.000000 7 H 1.085833 0.000000 8 H 1.083683 1.754233 0.000000 9 C 1.543808 2.157770 2.163396 0.000000 10 H 2.158305 2.504554 3.051340 1.087728 0.000000 11 H 2.153469 3.044636 2.490073 1.086633 1.741186 12 C 2.581149 2.807911 2.836254 1.513255 2.124709 13 H 3.533808 3.802750 3.833964 2.188966 2.491424 14 C 2.979655 2.900920 2.933207 2.532310 3.221365 15 H 4.052919 3.915849 3.952910 3.501618 4.103585 16 H 2.670540 2.417014 2.440900 2.822319 3.579790 11 12 13 14 15 11 H 0.000000 12 C 2.128712 0.000000 13 H 2.509224 1.076764 0.000000 14 C 3.214385 1.316740 2.064311 0.000000 15 H 4.101054 2.085577 2.392168 1.073408 0.000000 16 H 3.563418 2.101275 3.040922 1.072581 1.819834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816168 -0.263552 -0.391085 2 1 0 -3.815455 0.110175 -0.273498 3 1 0 -2.661204 -0.968045 -1.187597 4 6 0 -1.834645 0.118138 0.398634 5 1 0 -2.029011 0.826905 1.185858 6 6 0 -0.404509 -0.353421 0.284883 7 1 0 -0.087100 -0.776614 1.233141 8 1 0 -0.330805 -1.129510 -0.467861 9 6 0 0.533231 0.816276 -0.083621 10 1 0 0.419074 1.607030 0.654504 11 1 0 0.210982 1.234167 -1.033512 12 6 0 2.000708 0.459681 -0.180010 13 1 0 2.643718 1.289025 -0.421149 14 6 0 2.537382 -0.729455 -0.001852 15 1 0 3.596295 -0.880456 -0.091883 16 1 0 1.957511 -1.598675 0.240298 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5574735 1.5404882 1.4496873 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 215.3110599902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.690966915 A.U. after 10 cycles Convg = 0.4167D-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 -0.000252694 -0.000124620 -0.000308565 2 1 0.000024306 -0.000027077 0.000016186 3 1 -0.000006973 0.000036898 0.000013233 4 6 0.000382869 0.000130321 0.000136735 5 1 -0.000023622 0.000025130 -0.000101238 6 6 0.000084427 -0.000184488 0.000115856 7 1 -0.000074611 -0.000047143 -0.000122762 8 1 0.000117331 0.000105085 0.000087396 9 6 -0.000217001 0.000016673 0.000067546 10 1 -0.000001917 -0.000077348 -0.000090479 11 1 0.000025581 0.000072865 0.000019536 12 6 -0.000043646 0.000419177 -0.000186000 13 1 0.000086494 -0.000090376 0.000037433 14 6 -0.000228025 -0.000281684 0.000267616 15 1 0.000097108 -0.000016833 0.000001993 16 1 0.000030373 0.000043420 0.000045514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419177 RMS 0.000144383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408350 RMS 0.000106612 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 5 6 7 Trust test= 9.09D-01 RLast= 4.91D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00174 0.00240 0.00324 0.01267 0.01669 Eigenvalues --- 0.02681 0.02683 0.02727 0.03769 0.04103 Eigenvalues --- 0.04233 0.05134 0.05398 0.08805 0.09702 Eigenvalues --- 0.12454 0.13074 0.14472 0.15993 0.16000 Eigenvalues --- 0.16051 0.16060 0.16232 0.21065 0.21905 Eigenvalues --- 0.22147 0.25936 0.28123 0.28484 0.34128 Eigenvalues --- 0.36794 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37243 0.37252 0.37346 0.39162 Eigenvalues --- 0.54253 0.612791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35461601D-06. Quartic linear search produced a step of -0.08221. Iteration 1 RMS(Cart)= 0.00907297 RMS(Int)= 0.00004985 Iteration 2 RMS(Cart)= 0.00006570 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02833 0.00001 0.00003 0.00000 0.00002 2.02835 R2 2.03069 0.00000 0.00005 -0.00010 -0.00005 2.03064 R3 2.48751 -0.00037 -0.00018 -0.00046 -0.00065 2.48686 R4 2.03517 -0.00002 0.00005 -0.00011 -0.00006 2.03511 R5 2.85380 -0.00026 -0.00029 -0.00040 -0.00069 2.85311 R6 2.05193 0.00006 0.00005 0.00016 0.00020 2.05213 R7 2.04786 0.00012 0.00013 0.00006 0.00019 2.04805 R8 2.91737 -0.00010 0.00015 -0.00061 -0.00046 2.91691 R9 2.05551 0.00000 0.00004 0.00004 0.00008 2.05559 R10 2.05344 -0.00002 0.00013 -0.00025 -0.00012 2.05332 R11 2.85964 -0.00017 -0.00030 0.00008 -0.00022 2.85942 R12 2.03479 0.00005 0.00006 0.00001 0.00007 2.03486 R13 2.48828 -0.00041 -0.00017 -0.00051 -0.00068 2.48760 R14 2.02845 0.00000 0.00002 -0.00003 -0.00001 2.02844 R15 2.02688 0.00006 0.00007 -0.00004 0.00003 2.02691 A1 2.03055 -0.00002 -0.00037 0.00051 0.00015 2.03070 A2 2.12647 0.00002 0.00019 -0.00023 -0.00004 2.12643 A3 2.12616 0.00000 0.00017 -0.00028 -0.00011 2.12606 A4 2.08839 0.00011 0.00001 0.00054 0.00056 2.08895 A5 2.17779 -0.00002 0.00027 -0.00036 -0.00009 2.17770 A6 2.01692 -0.00010 -0.00029 -0.00019 -0.00048 2.01644 A7 1.91001 0.00011 0.00018 0.00031 0.00049 1.91050 A8 1.91809 -0.00010 0.00018 -0.00128 -0.00110 1.91699 A9 1.93545 -0.00003 -0.00013 0.00029 0.00016 1.93561 A10 1.88348 0.00001 -0.00011 0.00041 0.00031 1.88378 A11 1.90307 -0.00011 -0.00003 -0.00071 -0.00073 1.90233 A12 1.91293 0.00012 -0.00010 0.00098 0.00088 1.91381 A13 1.90189 0.00023 0.00012 0.00148 0.00161 1.90350 A14 1.89643 -0.00005 -0.00017 -0.00079 -0.00096 1.89546 A15 2.01054 -0.00025 0.00022 -0.00098 -0.00077 2.00977 A16 1.85720 -0.00002 -0.00033 0.00092 0.00059 1.85778 A17 1.89263 -0.00001 0.00017 -0.00038 -0.00021 1.89242 A18 1.89920 0.00012 -0.00005 -0.00009 -0.00015 1.89905 A19 1.99530 0.00002 -0.00016 -0.00002 -0.00017 1.99512 A20 2.21360 -0.00015 0.00014 -0.00035 -0.00020 2.21340 A21 2.07429 0.00013 0.00000 0.00037 0.00037 2.07466 A22 2.11504 0.00003 0.00019 -0.00023 -0.00004 2.11500 A23 2.14369 -0.00004 0.00016 -0.00039 -0.00022 2.14346 A24 2.02446 0.00001 -0.00036 0.00061 0.00026 2.02472 D1 -0.00308 0.00001 0.00003 -0.00022 -0.00019 -0.00327 D2 -3.13054 0.00004 0.00056 0.00055 0.00111 -3.12942 D3 3.14080 0.00002 -0.00026 0.00051 0.00025 3.14105 D4 0.01334 0.00005 0.00027 0.00128 0.00156 0.01489 D5 -2.17351 -0.00007 0.00052 -0.00956 -0.00904 -2.18255 D6 -0.10817 -0.00005 0.00061 -0.00963 -0.00902 -0.11719 D7 2.00957 0.00002 0.00052 -0.00906 -0.00855 2.00102 D8 0.98169 -0.00004 0.00103 -0.00882 -0.00779 0.97391 D9 3.04703 -0.00002 0.00112 -0.00889 -0.00777 3.03926 D10 -1.11841 0.00004 0.00103 -0.00832 -0.00730 -1.12571 D11 0.97822 0.00007 -0.00038 0.00242 0.00205 0.98027 D12 -1.03858 0.00000 0.00004 0.00096 0.00100 -1.03757 D13 3.10923 0.00006 0.00009 0.00238 0.00247 3.11170 D14 -1.12601 0.00001 -0.00050 0.00231 0.00181 -1.12419 D15 3.14038 -0.00005 -0.00008 0.00085 0.00077 3.14115 D16 1.00500 0.00000 -0.00003 0.00227 0.00224 1.00724 D17 3.09899 0.00000 -0.00030 0.00166 0.00136 3.10035 D18 1.08220 -0.00007 0.00012 0.00020 0.00032 1.08251 D19 -1.05318 -0.00001 0.00017 0.00161 0.00178 -1.05140 D20 -3.12425 -0.00016 -0.00086 -0.01757 -0.01843 3.14050 D21 0.01757 -0.00009 0.00085 -0.01669 -0.01584 0.00173 D22 -0.98827 -0.00004 -0.00042 -0.01661 -0.01703 -1.00530 D23 2.15356 0.00002 0.00129 -0.01573 -0.01444 2.13912 D24 1.02504 -0.00001 -0.00074 -0.01578 -0.01652 1.00852 D25 -2.11632 0.00005 0.00096 -0.01490 -0.01393 -2.13025 D26 -3.14058 -0.00012 -0.00156 -0.00184 -0.00340 3.13920 D27 -0.00048 -0.00001 -0.00019 -0.00101 -0.00120 -0.00168 D28 0.00125 -0.00005 0.00022 -0.00092 -0.00070 0.00055 D29 3.14135 0.00005 0.00158 -0.00009 0.00150 -3.14034 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.040221 0.001800 NO RMS Displacement 0.009075 0.001200 NO Predicted change in Energy=-3.978412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076779 0.084349 0.195521 2 1 0 -0.232767 0.019731 1.255516 3 1 0 0.925567 0.298992 -0.126859 4 6 0 -1.059795 -0.086911 -0.662490 5 1 0 -2.051552 -0.301210 -0.301550 6 6 0 -0.912764 -0.025684 -2.163867 7 1 0 -1.611052 0.702045 -2.566449 8 1 0 0.089627 0.295160 -2.422429 9 6 0 -1.198055 -1.402032 -2.801724 10 1 0 -2.189704 -1.733797 -2.502041 11 1 0 -0.495976 -2.124755 -2.395039 12 6 0 -1.117154 -1.440008 -4.312223 13 1 0 -1.317415 -2.406467 -4.742756 14 6 0 -0.831571 -0.434563 -5.112465 15 1 0 -0.796682 -0.564465 -6.177408 16 1 0 -0.620759 0.553408 -4.752003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073358 0.000000 3 H 1.074569 1.825017 0.000000 4 C 1.315991 2.091434 2.092243 0.000000 5 H 2.072549 2.415665 3.042038 1.076932 0.000000 6 C 2.505531 3.486637 2.763019 1.509801 2.200222 7 H 3.219319 4.119786 3.542384 2.133400 2.516014 8 H 2.631691 3.702308 2.443042 2.136477 3.072203 9 C 3.528465 4.406176 3.815515 2.514951 2.862016 10 H 3.879039 4.585160 4.413460 2.715303 2.629363 11 H 3.430286 4.242010 3.611090 2.733573 3.182425 12 C 4.870913 5.823461 4.971328 3.892905 4.272640 13 H 5.668325 6.560652 5.801463 4.700561 4.969443 14 C 5.386436 6.412186 5.336844 4.469365 4.964981 15 H 6.446196 7.477142 6.349870 5.541806 6.014126 16 H 4.999392 6.043644 4.883422 4.162557 4.752270 6 7 8 9 10 6 C 0.000000 7 H 1.085941 0.000000 8 H 1.083782 1.754596 0.000000 9 C 1.543563 2.157095 2.163897 0.000000 10 H 2.159303 2.504459 3.052598 1.087771 0.000000 11 H 2.152500 3.043612 2.489914 1.086572 1.741554 12 C 2.580218 2.807143 2.835216 1.513141 2.124485 13 H 3.533063 3.805966 3.829160 2.188776 2.496833 14 C 2.977920 2.895111 2.935540 2.531764 3.216652 15 H 4.051207 3.912324 3.952767 3.501123 4.100753 16 H 2.668157 2.404043 2.449134 2.821454 3.571446 11 12 13 14 15 11 H 0.000000 12 C 2.128459 0.000000 13 H 2.503178 1.076803 0.000000 14 C 3.217729 1.316383 2.064251 0.000000 15 H 4.102591 2.085232 2.392146 1.073404 0.000000 16 H 3.569791 2.100838 3.040768 1.072595 1.819991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814165 -0.256985 -0.395255 2 1 0 -3.813650 0.114582 -0.272518 3 1 0 -2.657948 -0.947560 -1.203588 4 6 0 -1.834094 0.110614 0.402343 5 1 0 -2.029057 0.805416 1.201732 6 6 0 -0.403855 -0.357688 0.281468 7 1 0 -0.083721 -0.790034 1.224790 8 1 0 -0.331550 -1.126088 -0.479397 9 6 0 0.531789 0.816723 -0.076185 10 1 0 0.420551 1.599727 0.670658 11 1 0 0.206207 1.244043 -1.020660 12 6 0 1.998778 0.461145 -0.181554 13 1 0 2.638891 1.289849 -0.432572 14 6 0 2.537397 -0.726651 -0.002968 15 1 0 3.595400 -0.877808 -0.102854 16 1 0 1.959777 -1.595080 0.247323 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5579239 1.5414727 1.4515808 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 215.3646281281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.690970081 A.U. after 9 cycles Convg = 0.9789D-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 -0.000000054 -0.000012533 0.000012163 2 1 0.000050739 -0.000020783 0.000011539 3 1 0.000031130 0.000026987 0.000026834 4 6 -0.000140758 -0.000023651 -0.000047571 5 1 -0.000014794 0.000005536 0.000000105 6 6 -0.000063107 0.000105874 0.000076391 7 1 0.000035344 0.000012197 0.000027821 8 1 0.000025971 -0.000027781 -0.000131217 9 6 -0.000043673 -0.000041579 -0.000019796 10 1 0.000042855 0.000000894 0.000063169 11 1 -0.000027501 -0.000018532 -0.000020723 12 6 0.000116586 -0.000069319 0.000044224 13 1 -0.000026339 -0.000026455 0.000008930 14 6 0.000014514 0.000002038 -0.000023646 15 1 -0.000031884 0.000048149 -0.000013385 16 1 0.000030973 0.000038957 -0.000014836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140758 RMS 0.000048047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123357 RMS 0.000039974 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 5 6 7 8 Trust test= 7.96D-01 RLast= 4.50D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00183 0.00224 0.00342 0.01269 0.01684 Eigenvalues --- 0.02676 0.02685 0.02794 0.03715 0.04107 Eigenvalues --- 0.04270 0.05241 0.05399 0.08926 0.09699 Eigenvalues --- 0.12917 0.14040 0.14439 0.15995 0.16000 Eigenvalues --- 0.16057 0.16128 0.16223 0.20932 0.22044 Eigenvalues --- 0.22362 0.25706 0.28113 0.28495 0.33930 Eigenvalues --- 0.36782 0.37204 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37262 0.37360 0.38712 Eigenvalues --- 0.54246 0.623131000.000001000.000001000.00000 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=-6.84695368D-07. Quartic linear search produced a step of -0.16874. Iteration 1 RMS(Cart)= 0.00189586 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 0.00001 0.00000 0.00002 0.00002 2.02837 R2 2.03064 0.00003 0.00001 0.00006 0.00006 2.03071 R3 2.48686 0.00009 0.00011 -0.00004 0.00007 2.48693 R4 2.03511 0.00001 0.00001 0.00002 0.00003 2.03513 R5 2.85311 0.00001 0.00012 -0.00018 -0.00007 2.85304 R6 2.05213 -0.00002 -0.00003 -0.00001 -0.00004 2.05209 R7 2.04805 0.00005 -0.00003 0.00015 0.00012 2.04817 R8 2.91691 0.00003 0.00008 0.00005 0.00013 2.91704 R9 2.05559 -0.00002 -0.00001 -0.00005 -0.00006 2.05553 R10 2.05332 -0.00001 0.00002 -0.00004 -0.00002 2.05330 R11 2.85942 0.00000 0.00004 -0.00002 0.00002 2.85944 R12 2.03486 0.00003 -0.00001 0.00008 0.00007 2.03493 R13 2.48760 0.00010 0.00011 -0.00002 0.00010 2.48770 R14 2.02844 0.00001 0.00000 0.00002 0.00002 2.02846 R15 2.02691 0.00004 0.00000 0.00009 0.00009 2.02700 A1 2.03070 -0.00006 -0.00002 -0.00032 -0.00034 2.03035 A2 2.12643 0.00004 0.00001 0.00023 0.00024 2.12667 A3 2.12606 0.00002 0.00002 0.00008 0.00010 2.12616 A4 2.08895 0.00002 -0.00009 0.00023 0.00014 2.08909 A5 2.17770 -0.00003 0.00002 -0.00013 -0.00012 2.17759 A6 2.01644 0.00001 0.00008 -0.00012 -0.00004 2.01640 A7 1.91050 0.00000 -0.00008 0.00025 0.00017 1.91067 A8 1.91699 0.00012 0.00019 0.00045 0.00063 1.91762 A9 1.93561 -0.00010 -0.00003 -0.00034 -0.00037 1.93524 A10 1.88378 -0.00002 -0.00005 -0.00008 -0.00013 1.88366 A11 1.90233 0.00008 0.00012 0.00014 0.00026 1.90260 A12 1.91381 -0.00007 -0.00015 -0.00042 -0.00057 1.91325 A13 1.90350 -0.00004 -0.00027 0.00020 -0.00007 1.90343 A14 1.89546 0.00005 0.00016 -0.00011 0.00005 1.89551 A15 2.00977 -0.00004 0.00013 -0.00018 -0.00005 2.00973 A16 1.85778 -0.00002 -0.00010 -0.00021 -0.00031 1.85747 A17 1.89242 0.00007 0.00004 0.00056 0.00059 1.89301 A18 1.89905 -0.00003 0.00002 -0.00026 -0.00023 1.89881 A19 1.99512 -0.00001 0.00003 -0.00012 -0.00009 1.99504 A20 2.21340 -0.00002 0.00003 -0.00008 -0.00004 2.21335 A21 2.07466 0.00003 -0.00006 0.00020 0.00013 2.07479 A22 2.11500 0.00003 0.00001 0.00020 0.00021 2.11521 A23 2.14346 0.00001 0.00004 0.00006 0.00009 2.14356 A24 2.02472 -0.00005 -0.00004 -0.00026 -0.00030 2.02442 D1 -0.00327 0.00002 0.00003 0.00027 0.00031 -0.00296 D2 -3.12942 0.00003 -0.00019 0.00173 0.00154 -3.12788 D3 3.14105 0.00001 -0.00004 0.00016 0.00012 3.14117 D4 0.01489 0.00003 -0.00026 0.00162 0.00136 0.01625 D5 -2.18255 -0.00001 0.00153 -0.00367 -0.00215 -2.18469 D6 -0.11719 0.00003 0.00152 -0.00334 -0.00182 -0.11901 D7 2.00102 -0.00005 0.00144 -0.00379 -0.00235 1.99868 D8 0.97391 0.00000 0.00131 -0.00227 -0.00096 0.97295 D9 3.03926 0.00004 0.00131 -0.00194 -0.00063 3.03863 D10 -1.12571 -0.00003 0.00123 -0.00239 -0.00116 -1.12686 D11 0.98027 -0.00003 -0.00035 0.00121 0.00086 0.98113 D12 -1.03757 -0.00001 -0.00017 0.00142 0.00125 -1.03633 D13 3.11170 0.00001 -0.00042 0.00196 0.00155 3.11325 D14 -1.12419 -0.00002 -0.00031 0.00102 0.00071 -1.12348 D15 3.14115 0.00000 -0.00013 0.00123 0.00110 -3.14093 D16 1.00724 0.00002 -0.00038 0.00178 0.00140 1.00864 D17 3.10035 0.00001 -0.00023 0.00127 0.00104 3.10139 D18 1.08251 0.00003 -0.00005 0.00148 0.00142 1.08394 D19 -1.05140 0.00005 -0.00030 0.00203 0.00173 -1.04967 D20 3.14050 0.00003 0.00311 -0.00014 0.00297 -3.13971 D21 0.00173 0.00001 0.00267 -0.00075 0.00192 0.00366 D22 -1.00530 0.00002 0.00287 0.00043 0.00330 -1.00200 D23 2.13912 -0.00001 0.00244 -0.00019 0.00225 2.14137 D24 1.00852 0.00001 0.00279 0.00033 0.00312 1.01164 D25 -2.13025 -0.00001 0.00235 -0.00028 0.00207 -2.12818 D26 3.13920 0.00005 0.00057 0.00082 0.00139 3.14059 D27 -0.00168 0.00003 0.00020 0.00084 0.00105 -0.00064 D28 0.00055 0.00002 0.00012 0.00018 0.00030 0.00085 D29 -3.14034 0.00001 -0.00025 0.00021 -0.00005 -3.14038 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006886 0.001800 NO RMS Displacement 0.001896 0.001200 NO Predicted change in Energy=-4.786352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076311 0.083651 0.194645 2 1 0 -0.230741 0.017364 1.254776 3 1 0 0.925690 0.298882 -0.128528 4 6 0 -1.060362 -0.086479 -0.662461 5 1 0 -2.051749 -0.301308 -0.300780 6 6 0 -0.914648 -0.024683 -2.163908 7 1 0 -1.614177 0.702147 -2.565899 8 1 0 0.087097 0.297242 -2.423899 9 6 0 -1.198423 -1.401611 -2.801358 10 1 0 -2.189624 -1.734375 -2.501415 11 1 0 -0.495728 -2.123509 -2.394297 12 6 0 -1.116746 -1.440075 -4.311814 13 1 0 -1.318789 -2.406276 -4.742183 14 6 0 -0.829681 -0.435065 -5.112157 15 1 0 -0.795528 -0.564737 -6.177162 16 1 0 -0.617115 0.552626 -4.751826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074603 1.824861 0.000000 4 C 1.316029 2.091615 2.092365 0.000000 5 H 2.072678 2.416066 3.042210 1.076946 0.000000 6 C 2.505458 3.486674 2.763025 1.509766 2.200174 7 H 3.219965 4.120725 3.543208 2.133475 2.515781 8 H 2.632318 3.702972 2.443761 2.136953 3.072549 9 C 3.527206 4.404784 3.814126 2.514660 2.862119 10 H 3.878151 4.584188 4.412472 2.715243 2.629731 11 H 3.427840 4.239019 3.608617 2.732683 3.181891 12 C 4.869540 5.822031 4.969446 3.892708 4.273104 13 H 5.667078 6.559070 5.800119 4.700252 4.969324 14 C 5.385052 6.411026 5.334470 4.469286 4.965954 15 H 6.444968 7.476063 6.347787 5.541732 6.014928 16 H 4.997998 6.042769 4.880524 4.162671 4.753860 6 7 8 9 10 6 C 0.000000 7 H 1.085919 0.000000 8 H 1.083847 1.754550 0.000000 9 C 1.543633 2.157334 2.163595 0.000000 10 H 2.159287 2.504383 3.052366 1.087739 0.000000 11 H 2.152590 3.043799 2.490100 1.086562 1.741317 12 C 2.580247 2.807984 2.834031 1.513151 2.124906 13 H 3.533103 3.806016 3.828834 2.188753 2.496167 14 C 2.977886 2.896916 2.933171 2.531793 3.217705 15 H 4.051180 3.913618 3.950825 3.501248 4.101545 16 H 2.668170 2.407232 2.445482 2.821575 3.573165 11 12 13 14 15 11 H 0.000000 12 C 2.128290 0.000000 13 H 2.503989 1.076839 0.000000 14 C 3.217007 1.316435 2.064408 0.000000 15 H 4.102404 2.085407 2.392536 1.073413 0.000000 16 H 3.568526 2.100976 3.040977 1.072640 1.819867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813079 -0.257440 -0.396358 2 1 0 -3.812596 0.114947 -0.276304 3 1 0 -2.655926 -0.949303 -1.203451 4 6 0 -1.834209 0.110691 0.402532 5 1 0 -2.030071 0.806694 1.200674 6 6 0 -0.403791 -0.357502 0.283818 7 1 0 -0.084046 -0.787475 1.228332 8 1 0 -0.330001 -1.127609 -0.475270 9 6 0 0.531339 0.816640 -0.076355 10 1 0 0.419758 1.601070 0.668894 11 1 0 0.205293 1.242141 -1.021479 12 6 0 1.998363 0.461243 -0.182004 13 1 0 2.638417 1.290363 -0.431952 14 6 0 2.537110 -0.726599 -0.003721 15 1 0 3.595246 -0.877623 -0.102490 16 1 0 1.959529 -1.595399 0.245568 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476953 1.5419483 1.4521103 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 215.3694679308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.690970534 A.U. after 8 cycles Convg = 0.6019D-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 0.000004554 -0.000001301 0.000015172 2 1 0.000007282 0.000011416 0.000002903 3 1 0.000004111 0.000001215 0.000002890 4 6 -0.000029917 -0.000066401 -0.000009688 5 1 0.000001982 0.000014083 0.000004896 6 6 -0.000006071 0.000090150 0.000002979 7 1 0.000016027 -0.000008377 -0.000006337 8 1 -0.000003333 -0.000008265 -0.000017704 9 6 0.000028067 -0.000035587 -0.000003592 10 1 0.000007810 0.000005802 -0.000012432 11 1 0.000002467 -0.000003614 0.000012259 12 6 -0.000046686 -0.000013722 0.000006039 13 1 0.000002689 0.000001675 0.000001433 14 6 0.000003122 0.000002073 0.000002935 15 1 0.000012081 0.000003217 -0.000000437 16 1 -0.000004185 0.000007636 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090150 RMS 0.000020508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041016 RMS 0.000010993 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 5 6 7 8 9 Trust test= 9.45D-01 RLast= 9.08D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00181 0.00218 0.00353 0.01388 0.01706 Eigenvalues --- 0.02658 0.02702 0.03033 0.03898 0.04124 Eigenvalues --- 0.04290 0.05241 0.05400 0.08592 0.09701 Eigenvalues --- 0.12687 0.14116 0.14585 0.15949 0.16000 Eigenvalues --- 0.16057 0.16085 0.16236 0.20398 0.21505 Eigenvalues --- 0.22154 0.25567 0.28049 0.28603 0.33815 Eigenvalues --- 0.36794 0.37168 0.37227 0.37230 0.37230 Eigenvalues --- 0.37233 0.37250 0.37285 0.37357 0.38390 Eigenvalues --- 0.54221 0.617261000.000001000.000001000.00000 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=-8.88712878D-08. Quartic linear search produced a step of -0.05194. Iteration 1 RMS(Cart)= 0.00044188 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00000 0.00000 0.00001 0.00000 2.02838 R2 2.03071 0.00000 0.00000 0.00002 0.00001 2.03072 R3 2.48693 0.00003 0.00000 0.00005 0.00004 2.48698 R4 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03513 R5 2.85304 0.00002 0.00000 0.00005 0.00006 2.85310 R6 2.05209 -0.00001 0.00000 -0.00004 -0.00004 2.05205 R7 2.04817 0.00000 -0.00001 0.00002 0.00001 2.04818 R8 2.91704 0.00003 -0.00001 0.00011 0.00011 2.91715 R9 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05549 R10 2.05330 0.00001 0.00000 0.00002 0.00002 2.05332 R11 2.85944 -0.00001 0.00000 -0.00002 -0.00002 2.85942 R12 2.03493 0.00000 0.00000 0.00000 0.00000 2.03493 R13 2.48770 0.00001 -0.00001 0.00002 0.00002 2.48772 R14 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R15 2.02700 0.00001 0.00000 0.00003 0.00002 2.02702 A1 2.03035 -0.00001 0.00002 -0.00010 -0.00008 2.03027 A2 2.12667 0.00001 -0.00001 0.00010 0.00008 2.12675 A3 2.12616 0.00000 -0.00001 0.00000 0.00000 2.12616 A4 2.08909 0.00000 -0.00001 0.00000 0.00000 2.08909 A5 2.17759 0.00000 0.00001 -0.00004 -0.00004 2.17755 A6 2.01640 0.00001 0.00000 0.00005 0.00005 2.01645 A7 1.91067 0.00002 -0.00001 0.00017 0.00016 1.91083 A8 1.91762 0.00003 -0.00003 0.00025 0.00022 1.91784 A9 1.93524 -0.00004 0.00002 -0.00025 -0.00023 1.93501 A10 1.88366 -0.00001 0.00001 -0.00004 -0.00004 1.88362 A11 1.90260 0.00001 -0.00001 0.00008 0.00006 1.90266 A12 1.91325 -0.00001 0.00003 -0.00020 -0.00017 1.91307 A13 1.90343 0.00001 0.00000 -0.00004 -0.00004 1.90339 A14 1.89551 0.00000 0.00000 0.00004 0.00004 1.89555 A15 2.00973 -0.00001 0.00000 -0.00003 -0.00003 2.00970 A16 1.85747 0.00000 0.00002 -0.00003 -0.00001 1.85746 A17 1.89301 -0.00001 -0.00003 -0.00005 -0.00008 1.89293 A18 1.89881 0.00001 0.00001 0.00012 0.00013 1.89894 A19 1.99504 0.00001 0.00000 0.00003 0.00003 1.99507 A20 2.21335 -0.00002 0.00000 -0.00009 -0.00009 2.21327 A21 2.07479 0.00001 -0.00001 0.00006 0.00005 2.07485 A22 2.11521 0.00001 -0.00001 0.00006 0.00005 2.11526 A23 2.14356 0.00000 0.00000 0.00002 0.00001 2.14357 A24 2.02442 -0.00001 0.00002 -0.00008 -0.00006 2.02436 D1 -0.00296 0.00000 -0.00002 0.00020 0.00018 -0.00278 D2 -3.12788 -0.00001 -0.00008 -0.00048 -0.00056 -3.12844 D3 3.14117 0.00001 -0.00001 0.00049 0.00048 -3.14154 D4 0.01625 -0.00001 -0.00007 -0.00019 -0.00026 0.01599 D5 -2.18469 0.00000 0.00011 -0.00060 -0.00049 -2.18519 D6 -0.11901 0.00002 0.00009 -0.00040 -0.00031 -0.11932 D7 1.99868 0.00000 0.00012 -0.00065 -0.00053 1.99815 D8 0.97295 -0.00001 0.00005 -0.00125 -0.00120 0.97175 D9 3.03863 0.00000 0.00003 -0.00105 -0.00102 3.03761 D10 -1.12686 -0.00001 0.00006 -0.00130 -0.00124 -1.12811 D11 0.98113 0.00000 -0.00004 -0.00031 -0.00036 0.98077 D12 -1.03633 0.00000 -0.00006 -0.00027 -0.00034 -1.03666 D13 3.11325 -0.00001 -0.00008 -0.00043 -0.00051 3.11273 D14 -1.12348 0.00000 -0.00004 -0.00042 -0.00046 -1.12394 D15 -3.14093 0.00000 -0.00006 -0.00038 -0.00044 -3.14137 D16 1.00864 -0.00001 -0.00007 -0.00054 -0.00061 1.00802 D17 3.10139 0.00001 -0.00005 -0.00029 -0.00035 3.10104 D18 1.08394 0.00000 -0.00007 -0.00026 -0.00033 1.08361 D19 -1.04967 -0.00001 -0.00009 -0.00042 -0.00051 -1.05018 D20 -3.13971 0.00000 -0.00015 0.00041 0.00026 -3.13945 D21 0.00366 0.00001 -0.00010 0.00074 0.00064 0.00430 D22 -1.00200 -0.00001 -0.00017 0.00029 0.00012 -1.00188 D23 2.14137 0.00000 -0.00012 0.00062 0.00051 2.14187 D24 1.01164 0.00000 -0.00016 0.00029 0.00013 1.01177 D25 -2.12818 0.00000 -0.00011 0.00062 0.00051 -2.12767 D26 3.14059 -0.00001 -0.00007 -0.00036 -0.00043 3.14016 D27 -0.00064 -0.00001 -0.00005 -0.00028 -0.00034 -0.00098 D28 0.00085 -0.00001 -0.00002 -0.00001 -0.00003 0.00082 D29 -3.14038 0.00000 0.00000 0.00006 0.00006 -3.14032 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001766 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-4.579640D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5436 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8492 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8199 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.696 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7666 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5311 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4733 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8718 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8808 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9256 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0108 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.621 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0585 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6049 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4252 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4616 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7941 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3072 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8158 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.877 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1924 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.8167 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.991 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1698 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2144 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0243 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.9311 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.1738 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.819 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.5157 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7459 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.1007 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.5646 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.2145 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -59.3771 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3759 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.3707 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9623 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.7907 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.6967 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.1051 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -60.1419 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.8922 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.2094 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.4104 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.6913 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.9625 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -121.9358 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.9427 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.0365 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0485 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076311 0.083651 0.194645 2 1 0 -0.230741 0.017364 1.254776 3 1 0 0.925690 0.298882 -0.128528 4 6 0 -1.060362 -0.086479 -0.662461 5 1 0 -2.051749 -0.301308 -0.300780 6 6 0 -0.914648 -0.024683 -2.163908 7 1 0 -1.614177 0.702147 -2.565899 8 1 0 0.087097 0.297242 -2.423899 9 6 0 -1.198423 -1.401611 -2.801358 10 1 0 -2.189624 -1.734375 -2.501415 11 1 0 -0.495728 -2.123509 -2.394297 12 6 0 -1.116746 -1.440075 -4.311814 13 1 0 -1.318789 -2.406276 -4.742183 14 6 0 -0.829681 -0.435065 -5.112157 15 1 0 -0.795528 -0.564737 -6.177162 16 1 0 -0.617115 0.552626 -4.751826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074603 1.824861 0.000000 4 C 1.316029 2.091615 2.092365 0.000000 5 H 2.072678 2.416066 3.042210 1.076946 0.000000 6 C 2.505458 3.486674 2.763025 1.509766 2.200174 7 H 3.219965 4.120725 3.543208 2.133475 2.515781 8 H 2.632318 3.702972 2.443761 2.136953 3.072549 9 C 3.527206 4.404784 3.814126 2.514660 2.862119 10 H 3.878151 4.584188 4.412472 2.715243 2.629731 11 H 3.427840 4.239019 3.608617 2.732683 3.181891 12 C 4.869540 5.822031 4.969446 3.892708 4.273104 13 H 5.667078 6.559070 5.800119 4.700252 4.969324 14 C 5.385052 6.411026 5.334470 4.469286 4.965954 15 H 6.444968 7.476063 6.347787 5.541732 6.014928 16 H 4.997998 6.042769 4.880524 4.162671 4.753860 6 7 8 9 10 6 C 0.000000 7 H 1.085919 0.000000 8 H 1.083847 1.754550 0.000000 9 C 1.543633 2.157334 2.163595 0.000000 10 H 2.159287 2.504383 3.052366 1.087739 0.000000 11 H 2.152590 3.043799 2.490100 1.086562 1.741317 12 C 2.580247 2.807984 2.834031 1.513151 2.124906 13 H 3.533103 3.806016 3.828834 2.188753 2.496167 14 C 2.977886 2.896916 2.933171 2.531793 3.217705 15 H 4.051180 3.913618 3.950825 3.501248 4.101545 16 H 2.668170 2.407232 2.445482 2.821575 3.573165 11 12 13 14 15 11 H 0.000000 12 C 2.128290 0.000000 13 H 2.503989 1.076839 0.000000 14 C 3.217007 1.316435 2.064408 0.000000 15 H 4.102404 2.085407 2.392536 1.073413 0.000000 16 H 3.568526 2.100976 3.040977 1.072640 1.819867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813079 -0.257440 -0.396358 2 1 0 -3.812596 0.114947 -0.276304 3 1 0 -2.655926 -0.949303 -1.203451 4 6 0 -1.834209 0.110691 0.402532 5 1 0 -2.030071 0.806694 1.200674 6 6 0 -0.403791 -0.357502 0.283818 7 1 0 -0.084046 -0.787475 1.228332 8 1 0 -0.330001 -1.127609 -0.475270 9 6 0 0.531339 0.816640 -0.076355 10 1 0 0.419758 1.601070 0.668894 11 1 0 0.205293 1.242141 -1.021479 12 6 0 1.998363 0.461243 -0.182004 13 1 0 2.638417 1.290363 -0.431952 14 6 0 2.537110 -0.726599 -0.003721 15 1 0 3.595246 -0.877623 -0.102490 16 1 0 1.959529 -1.595399 0.245568 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476953 1.5419483 1.4521103 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10020 -1.05219 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56299 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36353 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30168 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34886 0.37020 0.37758 Alpha virt. eigenvalues -- 0.38552 0.40317 0.42087 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60227 0.61153 0.87163 0.89733 0.92708 Alpha virt. eigenvalues -- 0.96657 0.97534 0.99315 1.03590 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09916 1.11737 1.12618 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20396 1.29478 1.33210 1.33786 Alpha virt. eigenvalues -- 1.36370 1.39250 1.39777 1.40970 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49759 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73420 1.76180 1.99739 2.08577 2.22870 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195993 0.395949 0.399761 0.545353 -0.041042 -0.080883 2 H 0.395949 0.466396 -0.021586 -0.051242 -0.002105 0.002644 3 H 0.399761 -0.021586 0.468373 -0.054691 0.002308 -0.001941 4 C 0.545353 -0.051242 -0.054691 5.262776 0.398015 0.281969 5 H -0.041042 -0.002105 0.002308 0.398015 0.459709 -0.040232 6 C -0.080883 0.002644 -0.001941 0.281969 -0.040232 5.442628 7 H 0.001044 -0.000061 0.000060 -0.046814 -0.000627 0.385751 8 H 0.001750 0.000056 0.002216 -0.048459 0.002181 0.391876 9 C 0.000864 -0.000070 0.000070 -0.087204 -0.000212 0.243065 10 H 0.000220 0.000000 0.000004 -0.000281 0.001523 -0.044981 11 H 0.000935 -0.000011 0.000070 0.000277 0.000202 -0.043927 12 C -0.000027 0.000001 -0.000002 0.003910 -0.000039 -0.065717 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004996 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000926 7 8 9 10 11 12 1 C 0.001044 0.001750 0.000864 0.000220 0.000935 -0.000027 2 H -0.000061 0.000056 -0.000070 0.000000 -0.000011 0.000001 3 H 0.000060 0.002216 0.000070 0.000004 0.000070 -0.000002 4 C -0.046814 -0.048459 -0.087204 -0.000281 0.000277 0.003910 5 H -0.000627 0.002181 -0.000212 0.001523 0.000202 -0.000039 6 C 0.385751 0.391876 0.243065 -0.044981 -0.043927 -0.065717 7 H 0.505964 -0.024285 -0.049098 -0.001966 0.003379 0.000399 8 H -0.024285 0.493000 -0.042654 0.003087 -0.002017 -0.000168 9 C -0.049098 -0.042654 5.454848 0.384068 0.381408 0.270230 10 H -0.001966 0.003087 0.384068 0.515683 -0.027955 -0.048975 11 H 0.003379 -0.002017 0.381408 -0.027955 0.503690 -0.046856 12 C 0.000399 -0.000168 0.270230 -0.048975 -0.046856 5.243192 13 H -0.000012 -0.000008 -0.041559 -0.000779 -0.000704 0.403695 14 C 0.000796 0.000924 -0.070843 0.001085 0.000891 0.546098 15 H -0.000017 -0.000016 0.002538 -0.000052 -0.000050 -0.051184 16 H 0.000506 0.000387 -0.002890 0.000055 0.000057 -0.051096 13 14 15 16 1 C 0.000000 0.000000 0.000000 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000000 0.000034 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004996 0.000052 0.000926 7 H -0.000012 0.000796 -0.000017 0.000506 8 H -0.000008 0.000924 -0.000016 0.000387 9 C -0.041559 -0.070843 0.002538 -0.002890 10 H -0.000779 0.001085 -0.000052 0.000055 11 H -0.000704 0.000891 -0.000050 0.000057 12 C 0.403695 0.546098 -0.051184 -0.051096 13 H 0.461674 -0.044316 -0.002688 0.002227 14 C -0.044316 5.208905 0.397244 0.398957 15 H -0.002688 0.397244 0.465271 -0.022200 16 H 0.002227 0.398957 -0.022200 0.464359 Mulliken atomic charges: 1 1 C -0.419918 2 H 0.210030 3 H 0.205358 4 C -0.203586 5 H 0.220319 6 C -0.468484 7 H 0.224982 8 H 0.222132 9 C -0.442561 10 H 0.219266 11 H 0.230610 12 C -0.203458 13 H 0.220254 14 C -0.434725 15 H 0.211101 16 H 0.208680 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004530 2 H 0.000000 3 H 0.000000 4 C 0.016733 5 H 0.000000 6 C -0.021370 7 H 0.000000 8 H 0.000000 9 C 0.007316 10 H 0.000000 11 H 0.000000 12 C 0.016796 13 H 0.000000 14 C -0.014944 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 851.0207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1387 ZZ= -40.2073 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7813 ZZ= -1.2874 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6007 YYY= 0.0920 ZZZ= 0.7311 XYY= 4.4992 XXY= 2.5070 XXZ= -3.7616 XZZ= -4.2617 YZZ= 0.6319 YYZ= -0.0362 XYZ= -5.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0183 YYYY= -142.4509 ZZZZ= -81.5448 XXXY= -13.2922 XXXZ= 0.6630 YYYX= -0.3552 YYYZ= 1.4760 ZZZX= 1.0823 ZZZY= 1.7967 XXYY= -182.6029 XXZZ= -185.1388 YYZZ= -35.7225 XXYZ= 5.6795 YYXZ= 0.7724 ZZXY= 1.9147 N-N= 2.153694679308D+02 E-N=-9.689064243484D+02 KE= 2.312799333470D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07336813 B2=1.07460303 B3=1.31602902 B4=1.07694612 B5=1.50976607 B6=1.08591901 B7=1.08384704 B8=1.54363263 B9=1.08773938 B10=1.08656208 B11=1.51315136 B12=1.07683943 B13=1.31643499 B14=1.0734133 B15=1.07264021 A1=116.33073656 A2=121.81990823 A3=119.69603652 A4=124.76658699 A5=109.47334341 A6=109.87178211 A7=110.8808469 A8=109.05845875 A9=108.60492942 A10=115.14877098 A11=114.3071534 A12=126.8157951 A13=121.19236564 A14=122.81667936 D1=179.86212776 D2=179.97571954 D3=0.93111178 D4=-125.17377535 D5=-6.81904844 D6=114.51568404 D7=56.21449562 D8=-59.37708539 D9=178.37594408 D10=-179.89221248 D11=0.20944297 D12=179.94274838 D13=-0.03649999 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||anti4||0,1|C,0.7818997235,0.6290321939,2.670156987 9|H,0.6274693462,0.562744533,3.7302873322|H,1.7839007381,0.8442633077, 2.346983356|C,-0.2021511128,0.4589014653,1.8130503095|H,-1.1935381261, 0.2440729503,2.1747317077|C,-0.0564373048,0.5206975231,0.3116035635|H, -0.7559665181,1.2475279321,-0.0903871428|H,0.9453077417,0.8426230873,0 .0516127999|C,-0.340212947,-0.856230361,-0.3258465694|H,-1.3314140071, -1.1889938438,-0.0259034441|H,0.3624828525,-1.578128355,0.0812149277|C ,-0.2585351091,-0.894694142,-1.8363022277|H,-0.4605784329,-1.860894748 5,-2.2666718933|C,0.0285297776,0.1103157502,-2.6366458697|H,0.06268289 89,-0.0193564854,-3.7016504624|H,0.2410953421,1.0980070458,-2.27631434 56||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6909705|RMSD=6.019e-009 |RMSF=2.051e-005|Dipole=-0.0655218,-0.0948148,0.016223|PG=C01 [X(C6H10 )]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 20:07:14 2012.