Entering Link 1 = C:\G03W\l1.exe PID= 1168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Feb-2011 ****************************************** %chk=jyx_gau_opt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ jyx gau1 opt ------------ 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 -60. D5 -180. D6 60. D7 60. D8 180. D9 -60. D10 -120. D11 60. D12 0. D13 -180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,15) 1.3452 estimate D2E/DX2 ! ! R5 R(3,14) 1.3452 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.54 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.54 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.54 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.3552 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,15) 98.1156 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,15) 69.3317 estimate D2E/DX2 ! ! A6 A(4,1,15) 102.2271 estimate D2E/DX2 ! ! A7 A(1,3,14) 109.8503 estimate D2E/DX2 ! ! A8 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A9 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A12 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A13 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A17 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A18 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A19 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A20 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A23 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A24 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A26 A(3,14,12) 102.2271 estimate D2E/DX2 ! ! A27 A(3,14,15) 69.3317 estimate D2E/DX2 ! ! A28 A(3,14,16) 98.1156 estimate D2E/DX2 ! ! A29 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A30 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A31 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A32 A(1,15,14) 109.8503 estimate D2E/DX2 ! ! D1 D(2,1,3,14) 96.3837 estimate D2E/DX2 ! ! D2 D(4,1,3,14) -83.6163 estimate D2E/DX2 ! ! D3 D(15,1,3,14) 8.8811 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D8 D(15,1,4,5) 106.9721 estimate D2E/DX2 ! ! D9 D(15,1,4,6) -73.0279 estimate D2E/DX2 ! ! D10 D(2,1,15,14) -130.2699 estimate D2E/DX2 ! ! D11 D(3,1,15,14) -11.1915 estimate D2E/DX2 ! ! D12 D(4,1,15,14) 106.522 estimate D2E/DX2 ! ! D13 D(1,3,14,12) 106.522 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -11.1915 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -130.2699 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 120.0 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -120.0 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -120.0 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 60.0 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 120.0 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -60.0 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D37 D(9,12,14,3) -73.0279 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D40 D(13,12,14,3) 106.9721 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 0.0 estimate D2E/DX2 ! ! D43 D(3,14,15,1) 8.8811 estimate D2E/DX2 ! ! D44 D(12,14,15,1) -83.6163 estimate D2E/DX2 ! ! D45 D(16,14,15,1) 96.3837 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.669235 0.873651 -2.574267 8 1 0 -2.182443 0.000000 -2.574267 9 6 0 -0.447675 -1.257405 -2.730933 10 1 0 -0.952078 -2.131056 -2.374267 11 1 0 -0.447675 -1.257405 -3.800933 12 6 0 1.004251 -1.257405 -2.217600 13 1 0 1.817536 -1.257405 -2.912918 14 6 0 1.251886 -1.257405 -0.885217 15 1 0 0.438601 -1.257405 -0.189899 16 1 0 2.260692 -1.257405 -0.528551 --------------------------------------------------------------------- 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 2.799641 3.806812 2.732895 2.148263 2.953671 8 H 3.374894 4.247792 3.718206 2.148263 2.433054 9 C 3.039651 4.028470 2.879575 2.514809 3.318382 10 H 3.329413 4.160628 3.384362 2.732978 3.292433 11 H 4.028470 5.050492 3.759807 3.444314 4.206613 12 C 2.739952 3.660314 2.101959 2.948875 3.940157 13 H 3.656446 4.555013 2.833592 3.940157 4.960348 14 C 1.982901 2.640295 1.345176 2.739952 3.656446 15 H 1.345176 1.833244 1.392247 2.101959 2.833592 16 H 2.640295 3.040914 1.833244 3.660314 4.555013 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.318382 3.292433 4.206613 2.272510 2.953671 14 C 3.039651 3.329413 4.028470 2.509019 2.799641 15 H 2.879575 3.384362 3.759807 2.691159 2.732895 16 H 4.028470 4.160628 5.050492 3.490808 3.806812 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.433054 1.070000 0.000000 14 C 3.374894 1.355200 2.105120 0.000000 15 H 3.718206 2.105120 3.052261 1.070000 0.000000 16 H 4.247792 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628702 0.766621 1.240092 2 1 0 0.628702 1.384385 2.113743 3 1 0 0.628702 -0.298866 1.338266 4 6 0 0.628702 1.333679 0.009234 5 1 0 0.628702 2.399166 -0.088941 6 6 0 0.628702 0.444560 -1.248171 7 1 0 1.502354 -0.173205 -1.248171 8 1 0 0.628702 1.062324 -2.121822 9 6 0 -0.628702 -0.444560 -1.248171 10 1 0 -1.502354 0.173205 -1.248171 11 1 0 -0.628702 -1.062324 -2.121822 12 6 0 -0.628702 -1.333679 0.009234 13 1 0 -0.628702 -2.399166 -0.088941 14 6 0 -0.628702 -0.766621 1.240092 15 1 0 -0.628702 0.298866 1.338266 16 1 0 -0.628702 -1.384385 2.113743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6670684 4.3675269 2.4566310 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 236.5603998498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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= 4895620. SCF Done: E(RHF) = -231.473920269 A.U. after 12 cycles Convg = 0.8712D-08 -V/T = 1.9983 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17302 -11.17246 -11.15722 -11.15707 -11.15406 Alpha occ. eigenvalues -- -11.15397 -1.15224 -1.03133 -1.01485 -0.84968 Alpha occ. eigenvalues -- -0.83239 -0.71358 -0.68368 -0.63418 -0.60249 Alpha occ. eigenvalues -- -0.59522 -0.55431 -0.55265 -0.52145 -0.46304 Alpha occ. eigenvalues -- -0.46175 -0.33665 -0.27140 Alpha virt. eigenvalues -- 0.14905 0.20096 0.27829 0.30046 0.33296 Alpha virt. eigenvalues -- 0.34523 0.34915 0.36965 0.37956 0.38943 Alpha virt. eigenvalues -- 0.39852 0.40027 0.45896 0.47976 0.51276 Alpha virt. eigenvalues -- 0.52860 0.60222 0.84209 0.91136 0.93899 Alpha virt. eigenvalues -- 0.95671 0.99004 1.01954 1.03161 1.05697 Alpha virt. eigenvalues -- 1.07801 1.08350 1.15828 1.16982 1.18370 Alpha virt. eigenvalues -- 1.24688 1.27691 1.28912 1.32993 1.34066 Alpha virt. eigenvalues -- 1.34153 1.37728 1.40946 1.41924 1.43728 Alpha virt. eigenvalues -- 1.45510 1.46432 1.63653 1.65371 1.70437 Alpha virt. eigenvalues -- 1.87535 1.94074 2.10860 2.23582 2.52076 Alpha virt. eigenvalues -- 2.61672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.939751 0.371872 0.467074 0.504384 -0.047503 -0.103466 2 H 0.371872 0.427292 -0.014947 -0.042072 -0.001882 0.002282 3 H 0.467074 -0.014947 0.519419 -0.035691 0.001967 -0.001363 4 C 0.504384 -0.042072 -0.035691 5.387278 0.415909 0.289773 5 H -0.047503 -0.001882 0.001967 0.415909 0.443114 -0.027558 6 C -0.103466 0.002282 -0.001363 0.289773 -0.027558 5.433807 7 H 0.000060 -0.000051 0.001013 -0.047199 0.001301 0.395482 8 H 0.003324 -0.000025 -0.000062 -0.042033 -0.003041 0.390942 9 C 0.005874 -0.000080 0.003844 -0.091884 0.001486 0.234153 10 H 0.000172 0.000006 -0.000105 -0.005152 -0.000071 -0.045916 11 H 0.000021 0.000001 -0.000040 0.004345 -0.000026 -0.038863 12 C -0.073606 0.001687 -0.036440 0.005028 -0.000179 -0.091884 13 H -0.000490 -0.000006 -0.000875 -0.000179 0.000000 0.001486 14 C -0.287714 0.000759 -0.167868 -0.073606 -0.000490 0.005874 15 H -0.167868 0.004399 -0.117317 -0.036440 -0.000875 0.003844 16 H 0.000759 -0.000344 0.004399 0.001687 -0.000006 -0.000080 7 8 9 10 11 12 1 C 0.000060 0.003324 0.005874 0.000172 0.000021 -0.073606 2 H -0.000051 -0.000025 -0.000080 0.000006 0.000001 0.001687 3 H 0.001013 -0.000062 0.003844 -0.000105 -0.000040 -0.036440 4 C -0.047199 -0.042033 -0.091884 -0.005152 0.004345 0.005028 5 H 0.001301 -0.003041 0.001486 -0.000071 -0.000026 -0.000179 6 C 0.395482 0.390942 0.234153 -0.045916 -0.038863 -0.091884 7 H 0.488050 -0.023001 -0.045916 0.002880 -0.001024 -0.005152 8 H -0.023001 0.495952 -0.038863 -0.001024 -0.002261 0.004345 9 C -0.045916 -0.038863 5.433807 0.395482 0.390942 0.289773 10 H 0.002880 -0.001024 0.395482 0.488050 -0.023001 -0.047199 11 H -0.001024 -0.002261 0.390942 -0.023001 0.495952 -0.042033 12 C -0.005152 0.004345 0.289773 -0.047199 -0.042033 5.387278 13 H -0.000071 -0.000026 -0.027558 0.001301 -0.003041 0.415909 14 C 0.000172 0.000021 -0.103466 0.000060 0.003324 0.504384 15 H -0.000105 -0.000040 -0.001363 0.001013 -0.000062 -0.035691 16 H 0.000006 0.000001 0.002282 -0.000051 -0.000025 -0.042072 13 14 15 16 1 C -0.000490 -0.287714 -0.167868 0.000759 2 H -0.000006 0.000759 0.004399 -0.000344 3 H -0.000875 -0.167868 -0.117317 0.004399 4 C -0.000179 -0.073606 -0.036440 0.001687 5 H 0.000000 -0.000490 -0.000875 -0.000006 6 C 0.001486 0.005874 0.003844 -0.000080 7 H -0.000071 0.000172 -0.000105 0.000006 8 H -0.000026 0.000021 -0.000040 0.000001 9 C -0.027558 -0.103466 -0.001363 0.002282 10 H 0.001301 0.000060 0.001013 -0.000051 11 H -0.003041 0.003324 -0.000062 -0.000025 12 C 0.415909 0.504384 -0.035691 -0.042072 13 H 0.443114 -0.047503 0.001967 -0.001882 14 C -0.047503 5.939751 0.467074 0.371872 15 H 0.001967 0.467074 0.519419 -0.014947 16 H -0.001882 0.371872 -0.014947 0.427292 Mulliken atomic charges: 1 1 C -0.612642 2 H 0.251109 3 H 0.376992 4 C -0.234147 5 H 0.217853 6 C -0.448512 7 H 0.233555 8 H 0.215792 9 C -0.448512 10 H 0.233555 11 H 0.215792 12 C -0.234147 13 H 0.217853 14 C -0.612642 15 H 0.376992 16 H 0.251109 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015459 2 H 0.000000 3 H 0.000000 4 C -0.016294 5 H 0.000000 6 C 0.000835 7 H 0.000000 8 H 0.000000 9 C 0.000835 10 H 0.000000 11 H 0.000000 12 C -0.016294 13 H 0.000000 14 C 0.015459 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 559.4580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6859 Tot= 0.6859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0045 YY= -37.6627 ZZ= -35.2682 XY= -1.4051 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0260 YY= 1.3158 ZZ= 3.7102 XY= -1.4051 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.9877 XYY= 0.0000 XXY= 0.0000 XXZ= -3.5925 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0780 XYZ= -0.2642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.7051 YYYY= -255.9218 ZZZZ= -319.8870 XXXY= -74.9159 XXXZ= 0.0000 YYYX= -58.5701 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.1758 XXZZ= -86.7493 YYZZ= -92.7864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.6971 N-N= 2.365603998498D+02 E-N=-1.011456877131D+03 KE= 2.318656249430D+02 Symmetry A KE= 1.166187992489D+02 Symmetry B KE= 1.152468256941D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.105774847 0.126161537 0.018632761 2 1 0.006676713 -0.002132429 0.004456563 3 1 -0.015523499 0.116890834 0.028305894 4 6 0.026178651 0.022321735 0.002835978 5 1 -0.001807165 -0.006628085 -0.000338586 6 6 -0.004302096 -0.001826815 0.027434560 7 1 0.002306450 0.007156145 -0.005975871 8 1 -0.008780896 0.002337587 -0.003914642 9 6 0.027299583 0.001826815 0.005088798 10 1 -0.006402922 -0.007156145 0.000182585 11 1 -0.000763794 -0.002337587 -0.009583588 12 6 -0.006052431 -0.022321735 0.025626795 13 1 0.000283166 0.006628085 -0.001816674 14 6 0.052825418 -0.126161537 -0.093514562 15 1 0.031861553 -0.116890834 -0.005200397 16 1 0.001976117 0.002132429 0.007780387 ------------------------------------------------------------------- Cartesian Forces: Max 0.126161537 RMS 0.043026377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.130094792 RMS 0.020634081 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00598 0.01191 0.01467 0.01738 0.01759 Eigenvalues --- 0.03079 0.03748 0.04119 0.04247 0.04832 Eigenvalues --- 0.05137 0.05493 0.06218 0.08211 0.08655 Eigenvalues --- 0.08709 0.10237 0.11188 0.12181 0.12700 Eigenvalues --- 0.13375 0.14527 0.16000 0.16000 0.16159 Eigenvalues --- 0.16860 0.19644 0.27152 0.27675 0.27772 Eigenvalues --- 0.30140 0.36075 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.50586 0.528361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30904881D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02800993 RMS(Int)= 0.00038441 Iteration 2 RMS(Cart)= 0.00035368 RMS(Int)= 0.00009963 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00446 0.00000 0.00400 0.00400 2.02600 R2 2.02201 0.02524 0.00000 0.02194 0.02180 2.04381 R3 2.56096 -0.02884 0.00000 -0.01979 -0.01988 2.54108 R4 2.54201 0.13009 0.00000 0.20010 0.20009 2.74211 R5 2.54201 0.13009 0.00000 0.20010 0.20009 2.74211 R6 2.02201 0.00140 0.00000 0.00125 0.00125 2.02326 R7 2.91018 -0.00782 0.00000 -0.00766 -0.00753 2.90265 R8 2.02201 0.00892 0.00000 0.00800 0.00800 2.03001 R9 2.02201 0.00958 0.00000 0.00859 0.00859 2.03060 R10 2.91018 0.03124 0.00000 0.03227 0.03237 2.94255 R11 2.02201 0.00892 0.00000 0.00800 0.00800 2.03001 R12 2.02201 0.00958 0.00000 0.00859 0.00859 2.03060 R13 2.91018 -0.00782 0.00000 -0.00766 -0.00753 2.90265 R14 2.02201 0.00140 0.00000 0.00125 0.00125 2.02326 R15 2.56096 -0.02884 0.00000 -0.01979 -0.01988 2.54108 R16 2.02201 0.02524 0.00000 0.02194 0.02180 2.04381 R17 2.02201 0.00446 0.00000 0.00400 0.00400 2.02600 A1 2.09440 -0.00521 0.00000 -0.00886 -0.00873 2.08566 A2 2.09440 0.00673 0.00000 0.01303 0.01312 2.10752 A3 1.71244 0.00426 0.00000 0.00503 0.00497 1.71741 A4 2.09440 -0.00152 0.00000 -0.00417 -0.00441 2.08998 A5 1.21007 -0.00232 0.00000 -0.00567 -0.00563 1.20444 A6 1.78420 -0.00765 0.00000 -0.00963 -0.00970 1.77450 A7 1.91725 0.00233 0.00000 0.00531 0.00527 1.92252 A8 2.09440 0.00245 0.00000 0.00272 0.00262 2.09702 A9 2.09440 -0.00248 0.00000 -0.00169 -0.00160 2.09279 A10 2.09440 0.00003 0.00000 -0.00103 -0.00113 2.09327 A11 1.91063 -0.00345 0.00000 -0.00259 -0.00257 1.90807 A12 1.91063 -0.00225 0.00000 -0.00439 -0.00453 1.90610 A13 1.91063 0.01197 0.00000 0.01907 0.01922 1.92985 A14 1.91063 0.00002 0.00000 -0.00312 -0.00313 1.90750 A15 1.91063 -0.00115 0.00000 -0.00169 -0.00185 1.90878 A16 1.91063 -0.00515 0.00000 -0.00728 -0.00725 1.90339 A17 1.91063 -0.00115 0.00000 -0.00169 -0.00185 1.90878 A18 1.91063 -0.00515 0.00000 -0.00728 -0.00725 1.90339 A19 1.91063 0.01197 0.00000 0.01907 0.01922 1.92985 A20 1.91063 0.00002 0.00000 -0.00312 -0.00313 1.90750 A21 1.91063 -0.00345 0.00000 -0.00259 -0.00257 1.90807 A22 1.91063 -0.00225 0.00000 -0.00439 -0.00453 1.90610 A23 2.09440 0.00003 0.00000 -0.00103 -0.00113 2.09327 A24 2.09440 -0.00248 0.00000 -0.00169 -0.00160 2.09279 A25 2.09440 0.00245 0.00000 0.00272 0.00262 2.09702 A26 1.78420 -0.00765 0.00000 -0.00963 -0.00970 1.77450 A27 1.21007 -0.00232 0.00000 -0.00567 -0.00563 1.20444 A28 1.71244 0.00426 0.00000 0.00503 0.00497 1.71741 A29 2.09440 -0.00152 0.00000 -0.00417 -0.00441 2.08998 A30 2.09440 0.00673 0.00000 0.01303 0.01312 2.10752 A31 2.09440 -0.00521 0.00000 -0.00886 -0.00873 2.08566 A32 1.91725 0.00233 0.00000 0.00531 0.00527 1.92252 D1 1.68221 0.00293 0.00000 0.00314 0.00328 1.68549 D2 -1.45938 0.00701 0.00000 0.01013 0.01027 -1.44911 D3 0.15500 -0.00300 0.00000 -0.00321 -0.00302 0.15199 D4 0.00000 0.00252 0.00000 0.00274 0.00275 0.00275 D5 3.14159 0.00851 0.00000 0.01863 0.01871 -3.12288 D6 3.14159 -0.00156 0.00000 -0.00426 -0.00433 3.13726 D7 0.00000 0.00443 0.00000 0.01164 0.01163 0.01163 D8 1.86702 0.00532 0.00000 0.00768 0.00755 1.87456 D9 -1.27458 0.01130 0.00000 0.02358 0.02351 -1.25107 D10 -2.27364 0.00310 0.00000 0.00163 0.00164 -2.27199 D11 -0.19533 -0.00386 0.00000 -0.00936 -0.00923 -0.20455 D12 1.85916 -0.00320 0.00000 -0.01108 -0.01108 1.84808 D13 1.85916 -0.00320 0.00000 -0.01108 -0.01108 1.84808 D14 -0.19533 -0.00386 0.00000 -0.00936 -0.00923 -0.20455 D15 -2.27364 0.00310 0.00000 0.00163 0.00164 -2.27199 D16 -1.04720 -0.00245 0.00000 -0.00574 -0.00584 -1.05304 D17 3.14159 0.00101 0.00000 0.00236 0.00229 -3.13931 D18 1.04720 0.00136 0.00000 0.00228 0.00219 1.04939 D19 2.09440 0.00354 0.00000 0.01016 0.01008 2.10448 D20 0.00000 0.00700 0.00000 0.01826 0.01821 0.01821 D21 -2.09440 0.00735 0.00000 0.01818 0.01811 -2.07628 D22 1.04720 0.00306 0.00000 0.00618 0.00606 1.05326 D23 3.14159 -0.00077 0.00000 -0.00313 -0.00327 3.13832 D24 -1.04720 0.00065 0.00000 -0.00129 -0.00154 -1.04874 D25 3.14159 0.00546 0.00000 0.01365 0.01366 -3.12794 D26 -1.04720 0.00163 0.00000 0.00434 0.00433 -1.04287 D27 1.04720 0.00306 0.00000 0.00618 0.00606 1.05326 D28 -1.04720 0.00163 0.00000 0.00434 0.00433 -1.04287 D29 1.04720 -0.00220 0.00000 -0.00498 -0.00500 1.04220 D30 3.14159 -0.00077 0.00000 -0.00313 -0.00327 3.13832 D31 -2.09440 0.00735 0.00000 0.01818 0.01811 -2.07628 D32 1.04720 0.00136 0.00000 0.00228 0.00219 1.04939 D33 2.09440 0.00354 0.00000 0.01016 0.01008 2.10448 D34 -1.04720 -0.00245 0.00000 -0.00574 -0.00584 -1.05304 D35 0.00000 0.00700 0.00000 0.01826 0.01821 0.01821 D36 3.14159 0.00101 0.00000 0.00236 0.00229 -3.13931 D37 -1.27458 0.01130 0.00000 0.02358 0.02351 -1.25107 D38 0.00000 0.00443 0.00000 0.01164 0.01163 0.01163 D39 3.14159 0.00851 0.00000 0.01863 0.01871 -3.12288 D40 1.86702 0.00532 0.00000 0.00768 0.00755 1.87456 D41 3.14159 -0.00156 0.00000 -0.00426 -0.00433 3.13726 D42 0.00000 0.00252 0.00000 0.00274 0.00275 0.00275 D43 0.15500 -0.00300 0.00000 -0.00321 -0.00302 0.15199 D44 -1.45938 0.00701 0.00000 0.01013 0.01027 -1.44911 D45 1.68221 0.00293 0.00000 0.00314 0.00328 1.68549 Item Value Threshold Converged? Maximum Force 0.130095 0.000450 NO RMS Force 0.020634 0.000300 NO Maximum Displacement 0.096434 0.001800 NO RMS Displacement 0.028116 0.001200 NO Predicted change in Energy=-5.163209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031681 0.039866 0.015368 2 1 0 -0.026744 0.035961 1.087464 3 1 0 0.907137 0.051031 -0.521493 4 6 0 -1.190276 0.022881 -0.666932 5 1 0 -2.123310 0.007756 -0.142016 6 6 0 -1.174436 0.003943 -2.202748 7 1 0 -0.675565 0.884068 -2.563978 8 1 0 -2.185428 -0.005687 -2.566692 9 6 0 -0.433406 -1.261348 -2.726735 10 1 0 -0.940267 -2.141473 -2.376806 11 1 0 -0.439539 -1.251718 -3.801222 12 6 0 1.019855 -1.280285 -2.229731 13 1 0 1.825762 -1.265161 -2.934432 14 6 0 1.276935 -1.297271 -0.909963 15 1 0 0.457839 -1.308436 -0.203791 16 1 0 2.286072 -1.293366 -0.547943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072115 0.000000 3 H 1.081537 1.860404 0.000000 4 C 1.344681 2.105205 2.102638 0.000000 5 H 2.097788 2.430640 3.054420 1.070662 0.000000 6 C 2.495439 3.484784 2.676150 1.536014 2.268698 7 H 2.789317 3.804377 2.714893 2.146009 2.954621 8 H 3.362698 4.244351 3.708101 2.144815 2.425509 9 C 3.061645 4.049260 2.895252 2.542613 3.338738 10 H 3.362479 4.192483 3.414991 2.769584 3.318593 11 H 4.049802 5.072255 3.777210 3.465830 4.220326 12 C 2.808736 3.719094 2.168683 3.004207 3.987115 13 H 3.722164 4.615230 2.898018 3.987115 5.001307 14 C 2.087259 2.732545 1.451061 2.808736 3.722164 15 H 1.451061 1.926023 1.466612 2.168683 2.898018 16 H 2.732545 3.129023 1.926023 3.719094 4.615230 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.074548 1.752528 0.000000 9 C 1.557129 2.165165 2.161453 0.000000 10 H 2.165165 3.042860 2.479529 1.074234 0.000000 11 H 2.161453 2.479529 2.474830 1.074548 1.752528 12 C 2.542613 2.769584 3.465830 1.536014 2.146009 13 H 3.338738 3.318593 4.220326 2.268698 2.954621 14 C 3.061645 3.362479 4.049802 2.495439 2.789317 15 H 2.895252 3.414991 3.777210 2.676150 2.714893 16 H 4.049260 4.192483 5.072255 3.484784 3.804377 11 12 13 14 15 11 H 0.000000 12 C 2.144815 0.000000 13 H 2.425509 1.070662 0.000000 14 C 3.362698 1.344681 2.097788 0.000000 15 H 3.708101 2.102638 3.054420 1.081537 0.000000 16 H 4.244351 2.105205 2.430640 1.072115 1.860404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151444 1.032583 1.233256 2 1 0 -0.173140 1.554902 2.111469 3 1 0 0.723339 0.120493 1.336938 4 6 0 -0.151444 1.494450 0.007245 5 1 0 -0.720646 2.394564 -0.102851 6 6 0 0.302389 0.717442 -1.237598 7 1 0 1.374610 0.652071 -1.244518 8 1 0 -0.027287 1.237114 -2.118454 9 6 0 -0.302389 -0.717442 -1.237598 10 1 0 -1.374610 -0.652071 -1.244518 11 1 0 0.027287 -1.237114 -2.118454 12 6 0 0.151444 -1.494450 0.007245 13 1 0 0.720646 -2.394564 -0.102851 14 6 0 -0.151444 -1.032583 1.233256 15 1 0 -0.723339 -0.120493 1.336938 16 1 0 0.173140 -1.554902 2.111469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7104469 4.1693319 2.4064883 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.7106099773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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= 4895620. SCF Done: E(RHF) = -231.526359241 A.U. after 13 cycles Convg = 0.6479D-08 -V/T = 1.9992 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.075924652 0.103493510 0.011616012 2 1 0.004686451 -0.001471800 0.002977935 3 1 -0.024877938 0.087564434 0.030229621 4 6 0.023933731 0.015841598 0.002710820 5 1 -0.002137100 -0.005916147 -0.001033020 6 6 -0.002927073 -0.004295668 0.019558286 7 1 0.001335418 0.004370388 -0.004910877 8 1 -0.005163379 0.001826465 -0.003820420 9 6 0.019415420 0.004295668 0.003759758 10 1 -0.005075159 -0.004370388 -0.000377914 11 1 -0.001880800 -0.001826465 -0.006141554 12 6 -0.005422125 -0.015841598 0.023468545 13 1 -0.000261574 0.005916147 -0.002359217 14 6 0.036259899 -0.103493510 -0.067710445 15 1 0.036793406 -0.087564434 -0.013378605 16 1 0.001245474 0.001471800 0.005411073 ------------------------------------------------------------------- Cartesian Forces: Max 0.103493510 RMS 0.033674028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102617693 RMS 0.016011826 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41424. Iteration 1 RMS(Cart)= 0.02951256 RMS(Int)= 0.01175744 Iteration 2 RMS(Cart)= 0.01088913 RMS(Int)= 0.00033146 Iteration 3 RMS(Cart)= 0.00003683 RMS(Int)= 0.00032993 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02600 0.00300 0.00565 0.00000 0.00565 2.03166 R2 2.04381 0.00824 0.03083 0.00000 0.03039 2.07420 R3 2.54108 -0.02275 -0.02811 0.00000 -0.02841 2.51267 R4 2.74211 0.10262 0.28298 0.00000 0.28294 3.02505 R5 2.74211 0.10262 0.28298 0.00000 0.28294 3.02505 R6 2.02326 0.00144 0.00177 0.00000 0.00177 2.02503 R7 2.90265 -0.00573 -0.01065 0.00000 -0.01022 2.89242 R8 2.03001 0.00585 0.01132 0.00000 0.01132 2.04132 R9 2.03060 0.00614 0.01215 0.00000 0.01215 2.04276 R10 2.94255 0.01831 0.04578 0.00000 0.04612 2.98867 R11 2.03001 0.00585 0.01132 0.00000 0.01132 2.04132 R12 2.03060 0.00614 0.01215 0.00000 0.01215 2.04276 R13 2.90265 -0.00573 -0.01065 0.00000 -0.01022 2.89242 R14 2.02326 0.00144 0.00177 0.00000 0.00177 2.02503 R15 2.54108 -0.02275 -0.02811 0.00000 -0.02841 2.51267 R16 2.04381 0.00824 0.03083 0.00000 0.03039 2.07420 R17 2.02600 0.00300 0.00565 0.00000 0.00565 2.03166 A1 2.08566 -0.00369 -0.01235 0.00000 -0.01196 2.07370 A2 2.10752 0.00523 0.01856 0.00000 0.01885 2.12637 A3 1.71741 0.00449 0.00704 0.00000 0.00687 1.72428 A4 2.08998 -0.00156 -0.00624 0.00000 -0.00700 2.08299 A5 1.20444 -0.00360 -0.00796 0.00000 -0.00779 1.19665 A6 1.77450 -0.00650 -0.01372 0.00000 -0.01400 1.76050 A7 1.92252 0.00362 0.00745 0.00000 0.00730 1.92982 A8 2.09702 0.00249 0.00371 0.00000 0.00336 2.10038 A9 2.09279 -0.00073 -0.00227 0.00000 -0.00199 2.09080 A10 2.09327 -0.00182 -0.00160 0.00000 -0.00191 2.09136 A11 1.90807 -0.00277 -0.00363 0.00000 -0.00357 1.90449 A12 1.90610 -0.00028 -0.00641 0.00000 -0.00686 1.89924 A13 1.92985 0.00884 0.02718 0.00000 0.02770 1.95755 A14 1.90750 -0.00022 -0.00443 0.00000 -0.00448 1.90303 A15 1.90878 -0.00057 -0.00262 0.00000 -0.00316 1.90562 A16 1.90339 -0.00508 -0.01025 0.00000 -0.01015 1.89324 A17 1.90878 -0.00057 -0.00262 0.00000 -0.00316 1.90562 A18 1.90339 -0.00508 -0.01025 0.00000 -0.01015 1.89324 A19 1.92985 0.00884 0.02718 0.00000 0.02770 1.95755 A20 1.90750 -0.00022 -0.00443 0.00000 -0.00448 1.90303 A21 1.90807 -0.00277 -0.00363 0.00000 -0.00357 1.90449 A22 1.90610 -0.00028 -0.00641 0.00000 -0.00686 1.89924 A23 2.09327 -0.00182 -0.00160 0.00000 -0.00191 2.09136 A24 2.09279 -0.00073 -0.00227 0.00000 -0.00199 2.09080 A25 2.09702 0.00249 0.00371 0.00000 0.00336 2.10038 A26 1.77450 -0.00650 -0.01372 0.00000 -0.01400 1.76050 A27 1.20444 -0.00360 -0.00796 0.00000 -0.00779 1.19665 A28 1.71741 0.00449 0.00704 0.00000 0.00687 1.72428 A29 2.08998 -0.00156 -0.00624 0.00000 -0.00700 2.08299 A30 2.10752 0.00523 0.01856 0.00000 0.01885 2.12637 A31 2.08566 -0.00369 -0.01235 0.00000 -0.01196 2.07370 A32 1.92252 0.00362 0.00745 0.00000 0.00730 1.92982 D1 1.68549 0.00226 0.00463 0.00000 0.00510 1.69059 D2 -1.44911 0.00668 0.01452 0.00000 0.01499 -1.43412 D3 0.15199 -0.00262 -0.00427 0.00000 -0.00366 0.14832 D4 0.00275 0.00230 0.00390 0.00000 0.00396 0.00672 D5 -3.12288 0.00681 0.02646 0.00000 0.02673 -3.09615 D6 3.13726 -0.00221 -0.00612 0.00000 -0.00637 3.13090 D7 0.01163 0.00229 0.01645 0.00000 0.01640 0.02803 D8 1.87456 0.00546 0.01068 0.00000 0.01020 1.88476 D9 -1.25107 0.00996 0.03324 0.00000 0.03297 -1.21810 D10 -2.27199 0.00203 0.00232 0.00000 0.00236 -2.26964 D11 -0.20455 -0.00338 -0.01305 0.00000 -0.01268 -0.21723 D12 1.84808 -0.00306 -0.01567 0.00000 -0.01569 1.83239 D13 1.84808 -0.00306 -0.01567 0.00000 -0.01569 1.83239 D14 -0.20455 -0.00338 -0.01305 0.00000 -0.01268 -0.21723 D15 -2.27199 0.00203 0.00232 0.00000 0.00236 -2.26964 D16 -1.05304 -0.00089 -0.00826 0.00000 -0.00861 -1.06165 D17 -3.13931 0.00120 0.00323 0.00000 0.00298 -3.13632 D18 1.04939 0.00218 0.00309 0.00000 0.00277 1.05215 D19 2.10448 0.00357 0.01426 0.00000 0.01399 2.11847 D20 0.01821 0.00566 0.02575 0.00000 0.02559 0.04380 D21 -2.07628 0.00663 0.02561 0.00000 0.02537 -2.05091 D22 1.05326 0.00323 0.00857 0.00000 0.00817 1.06142 D23 3.13832 -0.00042 -0.00462 0.00000 -0.00507 3.13326 D24 -1.04874 0.00147 -0.00218 0.00000 -0.00299 -1.05173 D25 -3.12794 0.00499 0.01931 0.00000 0.01933 -3.10861 D26 -1.04287 0.00134 0.00612 0.00000 0.00609 -1.03678 D27 1.05326 0.00323 0.00857 0.00000 0.00817 1.06142 D28 -1.04287 0.00134 0.00612 0.00000 0.00609 -1.03678 D29 1.04220 -0.00231 -0.00707 0.00000 -0.00714 1.03506 D30 3.13832 -0.00042 -0.00462 0.00000 -0.00507 3.13326 D31 -2.07628 0.00663 0.02561 0.00000 0.02537 -2.05091 D32 1.04939 0.00218 0.00309 0.00000 0.00277 1.05215 D33 2.10448 0.00357 0.01426 0.00000 0.01399 2.11847 D34 -1.05304 -0.00089 -0.00826 0.00000 -0.00861 -1.06165 D35 0.01821 0.00566 0.02575 0.00000 0.02559 0.04380 D36 -3.13931 0.00120 0.00323 0.00000 0.00298 -3.13632 D37 -1.25107 0.00996 0.03324 0.00000 0.03297 -1.21810 D38 0.01163 0.00229 0.01645 0.00000 0.01640 0.02803 D39 -3.12288 0.00681 0.02646 0.00000 0.02673 -3.09615 D40 1.87456 0.00546 0.01068 0.00000 0.01020 1.88476 D41 3.13726 -0.00221 -0.00612 0.00000 -0.00637 3.13090 D42 0.00275 0.00230 0.00390 0.00000 0.00396 0.00672 D43 0.15199 -0.00262 -0.00427 0.00000 -0.00366 0.14832 D44 -1.44911 0.00668 0.01452 0.00000 0.01499 -1.43412 D45 1.68549 0.00226 0.00463 0.00000 0.00510 1.69059 Item Value Threshold Converged? Maximum Force 0.102618 0.000450 NO RMS Force 0.016012 0.000300 NO Maximum Displacement 0.133862 0.001800 NO RMS Displacement 0.040040 0.001200 NO Predicted change in Energy=-5.204123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078099 0.095486 0.037584 2 1 0 -0.066343 0.086904 1.112591 3 1 0 0.877523 0.121867 -0.501726 4 6 0 -1.214452 0.055494 -0.651669 5 1 0 -2.156094 0.019463 -0.141435 6 6 0 -1.175080 0.009568 -2.181077 7 1 0 -0.683611 0.898287 -2.549203 8 1 0 -2.188901 -0.013389 -2.555452 9 6 0 -0.412760 -1.266972 -2.720119 10 1 0 -0.923655 -2.155691 -2.379466 11 1 0 -0.427783 -1.244015 -3.800750 12 6 0 1.042304 -1.312899 -2.247437 13 1 0 1.837237 -1.276867 -2.965147 14 6 0 1.313354 -1.352890 -0.946322 15 1 0 0.486346 -1.379272 -0.225122 16 1 0 2.322962 -1.344309 -0.576902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075106 0.000000 3 H 1.097618 1.870328 0.000000 4 C 1.329649 2.105174 2.098392 0.000000 5 H 2.087076 2.438070 3.056653 1.071599 0.000000 6 C 2.476531 3.476137 2.654432 1.530604 2.263321 7 H 2.775356 3.801065 2.689262 2.143065 2.955991 8 H 3.345321 4.239086 3.693107 2.139786 2.414463 9 C 3.094061 4.079541 2.918042 2.582656 3.368046 10 H 3.409530 4.237769 3.457951 2.821203 3.355441 11 H 4.080362 5.103225 3.801713 3.496325 4.239578 12 C 2.908637 3.805041 2.265659 3.084141 4.054649 13 H 3.816839 4.702280 2.990978 4.054649 5.059695 14 C 2.236516 2.866304 1.600789 2.908637 3.816839 15 H 1.600789 2.060247 1.575738 2.265659 2.990978 16 H 2.866304 3.257536 2.060247 3.805041 4.702280 6 7 8 9 10 6 C 0.000000 7 H 1.080222 0.000000 8 H 1.080980 1.759855 0.000000 9 C 1.581535 2.188817 2.180198 0.000000 10 H 2.188817 3.068096 2.494249 1.080222 0.000000 11 H 2.180198 2.494249 2.483293 1.080980 1.759855 12 C 2.582656 2.821203 3.496325 1.530604 2.143065 13 H 3.368046 3.355441 4.239578 2.263321 2.955991 14 C 3.094061 3.409530 4.080362 2.476531 2.775356 15 H 2.918042 3.457951 3.801713 2.654432 2.689262 16 H 4.079541 4.237769 5.103225 3.476137 3.801065 11 12 13 14 15 11 H 0.000000 12 C 2.139786 0.000000 13 H 2.414463 1.071599 0.000000 14 C 3.345321 1.329649 2.087076 0.000000 15 H 3.693107 2.098392 3.056653 1.097618 0.000000 16 H 4.239086 2.105174 2.438070 1.075106 1.870328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158207 1.107010 1.223038 2 1 0 -0.174922 1.619348 2.107565 3 1 0 0.762679 0.197630 1.334422 4 6 0 -0.158207 1.533933 0.004191 5 1 0 -0.755801 2.414310 -0.122862 6 6 0 0.290982 0.735284 -1.221833 7 1 0 1.370123 0.689976 -1.238658 8 1 0 -0.054616 1.240445 -2.112839 9 6 0 -0.290982 -0.735284 -1.221833 10 1 0 -1.370123 -0.689976 -1.238658 11 1 0 0.054616 -1.240445 -2.112839 12 6 0 0.158207 -1.533933 0.004191 13 1 0 0.755801 -2.414310 -0.122862 14 6 0 -0.158207 -1.107010 1.223038 15 1 0 -0.762679 -0.197630 1.334422 16 1 0 0.174922 -1.619348 2.107565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7774036 3.9043219 2.3349536 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3016622782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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= 4895620. SCF Done: E(RHF) = -231.579884143 A.U. after 11 cycles Convg = 0.8728D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034743285 0.074520574 0.006068033 2 1 0.002635455 -0.000164345 0.000555477 3 1 -0.032577158 0.056902804 0.031098196 4 6 0.016218373 0.007079530 -0.000675024 5 1 -0.002296298 -0.004612171 -0.001812871 6 6 -0.001636186 -0.006422552 0.009246395 7 1 -0.000042740 0.000440306 -0.003634735 8 1 -0.000256736 0.001221518 -0.003581952 9 6 0.009262981 0.006422552 0.001539521 10 1 -0.003412615 -0.000440306 -0.001251874 11 1 -0.003291518 -0.001221518 -0.001436037 12 6 -0.006042543 -0.007079530 0.015065821 13 1 -0.000943758 0.004612171 -0.002769260 14 6 0.017302091 -0.074520574 -0.030733606 15 1 0.040178713 -0.056902804 -0.020347974 16 1 -0.000354776 0.000164345 0.002669890 ------------------------------------------------------------------- Cartesian Forces: Max 0.074520574 RMS 0.022886925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070218712 RMS 0.010913085 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00006. Iteration 1 RMS(Cart)= 0.02979382 RMS(Int)= 0.01175930 Iteration 2 RMS(Cart)= 0.01092606 RMS(Int)= 0.00037243 Iteration 3 RMS(Cart)= 0.00003418 RMS(Int)= 0.00037142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03166 0.00059 0.00565 0.00000 0.00565 2.03731 R2 2.07420 -0.01107 0.03039 0.00000 0.02990 2.10410 R3 2.51267 -0.00918 -0.02841 0.00000 -0.02873 2.48394 R4 3.02505 0.07022 0.28296 0.00000 0.28289 3.30794 R5 3.02505 0.07022 0.28296 0.00000 0.28289 3.30794 R6 2.02503 0.00131 0.00177 0.00000 0.00177 2.02680 R7 2.89242 -0.00275 -0.01022 0.00000 -0.00972 2.88270 R8 2.04132 0.00158 0.01132 0.00000 0.01132 2.05264 R9 2.04276 0.00146 0.01216 0.00000 0.01216 2.05491 R10 2.98867 0.00251 0.04612 0.00000 0.04654 3.03521 R11 2.04132 0.00158 0.01132 0.00000 0.01132 2.05264 R12 2.04276 0.00146 0.01216 0.00000 0.01216 2.05491 R13 2.89242 -0.00275 -0.01022 0.00000 -0.00972 2.88270 R14 2.02503 0.00131 0.00177 0.00000 0.00177 2.02680 R15 2.51267 -0.00918 -0.02841 0.00000 -0.02873 2.48394 R16 2.07420 -0.01107 0.03039 0.00000 0.02990 2.10410 R17 2.03166 0.00059 0.00565 0.00000 0.00565 2.03731 A1 2.07370 -0.00210 -0.01196 0.00000 -0.01157 2.06213 A2 2.12637 0.00395 0.01885 0.00000 0.01918 2.14555 A3 1.72428 0.00436 0.00687 0.00000 0.00673 1.73102 A4 2.08299 -0.00190 -0.00700 0.00000 -0.00781 2.07517 A5 1.19665 -0.00321 -0.00779 0.00000 -0.00759 1.18906 A6 1.76050 -0.00567 -0.01400 0.00000 -0.01441 1.74609 A7 1.92982 0.00324 0.00730 0.00000 0.00710 1.93692 A8 2.10038 0.00212 0.00336 0.00000 0.00296 2.10334 A9 2.09080 0.00183 -0.00199 0.00000 -0.00169 2.08911 A10 2.09136 -0.00403 -0.00191 0.00000 -0.00226 2.08910 A11 1.90449 -0.00163 -0.00357 0.00000 -0.00353 1.90096 A12 1.89924 0.00214 -0.00686 0.00000 -0.00738 1.89186 A13 1.95755 0.00499 0.02770 0.00000 0.02831 1.98586 A14 1.90303 -0.00053 -0.00448 0.00000 -0.00454 1.89849 A15 1.90562 -0.00005 -0.00316 0.00000 -0.00381 1.90182 A16 1.89324 -0.00504 -0.01015 0.00000 -0.01003 1.88321 A17 1.90562 -0.00005 -0.00316 0.00000 -0.00381 1.90182 A18 1.89324 -0.00504 -0.01015 0.00000 -0.01003 1.88321 A19 1.95755 0.00499 0.02770 0.00000 0.02831 1.98586 A20 1.90303 -0.00053 -0.00448 0.00000 -0.00454 1.89849 A21 1.90449 -0.00163 -0.00357 0.00000 -0.00353 1.90096 A22 1.89924 0.00214 -0.00686 0.00000 -0.00738 1.89186 A23 2.09136 -0.00403 -0.00191 0.00000 -0.00226 2.08910 A24 2.09080 0.00183 -0.00199 0.00000 -0.00169 2.08911 A25 2.10038 0.00212 0.00336 0.00000 0.00296 2.10334 A26 1.76050 -0.00567 -0.01400 0.00000 -0.01441 1.74609 A27 1.19665 -0.00321 -0.00779 0.00000 -0.00759 1.18906 A28 1.72428 0.00436 0.00687 0.00000 0.00673 1.73102 A29 2.08299 -0.00190 -0.00700 0.00000 -0.00781 2.07517 A30 2.12637 0.00395 0.01885 0.00000 0.01918 2.14555 A31 2.07370 -0.00210 -0.01196 0.00000 -0.01157 2.06213 A32 1.92982 0.00324 0.00730 0.00000 0.00710 1.93692 D1 1.69059 0.00217 0.00510 0.00000 0.00563 1.69622 D2 -1.43412 0.00574 0.01499 0.00000 0.01552 -1.41860 D3 0.14832 -0.00218 -0.00366 0.00000 -0.00306 0.14526 D4 0.00672 0.00189 0.00396 0.00000 0.00405 0.01077 D5 -3.09615 0.00434 0.02674 0.00000 0.02706 -3.06909 D6 3.13090 -0.00186 -0.00637 0.00000 -0.00666 3.12424 D7 0.02803 0.00059 0.01640 0.00000 0.01635 0.04438 D8 1.88476 0.00484 0.01020 0.00000 0.00963 1.89439 D9 -1.21810 0.00730 0.03297 0.00000 0.03263 -1.18547 D10 -2.26964 0.00066 0.00236 0.00000 0.00236 -2.26727 D11 -0.21723 -0.00309 -0.01268 0.00000 -0.01235 -0.22958 D12 1.83239 -0.00322 -0.01569 0.00000 -0.01571 1.81669 D13 1.83239 -0.00322 -0.01569 0.00000 -0.01571 1.81669 D14 -0.21723 -0.00309 -0.01268 0.00000 -0.01235 -0.22958 D15 -2.26964 0.00066 0.00236 0.00000 0.00236 -2.26727 D16 -1.06165 0.00114 -0.00861 0.00000 -0.00903 -1.07068 D17 -3.13632 0.00147 0.00298 0.00000 0.00269 -3.13364 D18 1.05215 0.00320 0.00277 0.00000 0.00240 1.05456 D19 2.11847 0.00344 0.01399 0.00000 0.01367 2.13214 D20 0.04380 0.00378 0.02559 0.00000 0.02539 0.06918 D21 -2.05091 0.00551 0.02537 0.00000 0.02510 -2.02581 D22 1.06142 0.00344 0.00817 0.00000 0.00771 1.06914 D23 3.13326 -0.00015 -0.00507 0.00000 -0.00556 3.12769 D24 -1.05173 0.00227 -0.00299 0.00000 -0.00389 -1.05562 D25 -3.10861 0.00460 0.01933 0.00000 0.01932 -3.08929 D26 -1.03678 0.00101 0.00609 0.00000 0.00604 -1.03073 D27 1.06142 0.00344 0.00817 0.00000 0.00771 1.06914 D28 -1.03678 0.00101 0.00609 0.00000 0.00604 -1.03073 D29 1.03506 -0.00258 -0.00714 0.00000 -0.00723 1.02782 D30 3.13326 -0.00015 -0.00507 0.00000 -0.00556 3.12769 D31 -2.05091 0.00551 0.02537 0.00000 0.02510 -2.02581 D32 1.05215 0.00320 0.00277 0.00000 0.00240 1.05456 D33 2.11847 0.00344 0.01399 0.00000 0.01367 2.13214 D34 -1.06165 0.00114 -0.00861 0.00000 -0.00903 -1.07068 D35 0.04380 0.00378 0.02559 0.00000 0.02539 0.06918 D36 -3.13632 0.00147 0.00298 0.00000 0.00269 -3.13364 D37 -1.21810 0.00730 0.03297 0.00000 0.03263 -1.18547 D38 0.02803 0.00059 0.01640 0.00000 0.01635 0.04438 D39 -3.09615 0.00434 0.02674 0.00000 0.02706 -3.06909 D40 1.88476 0.00484 0.01020 0.00000 0.00963 1.89439 D41 3.13090 -0.00186 -0.00637 0.00000 -0.00666 3.12424 D42 0.00672 0.00189 0.00396 0.00000 0.00405 0.01077 D43 0.14832 -0.00218 -0.00366 0.00000 -0.00306 0.14526 D44 -1.43412 0.00574 0.01499 0.00000 0.01552 -1.41860 D45 1.69059 0.00217 0.00510 0.00000 0.00563 1.69622 Item Value Threshold Converged? Maximum Force 0.070219 0.000450 NO RMS Force 0.010913 0.000300 NO Maximum Displacement 0.130971 0.001800 NO RMS Displacement 0.040352 0.001200 NO Predicted change in Energy=-3.162678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126243 0.150296 0.060192 2 1 0 -0.107874 0.138040 1.138063 3 1 0 0.845773 0.191174 -0.481345 4 6 0 -1.239299 0.088426 -0.636260 5 1 0 -2.189045 0.032042 -0.141146 6 6 0 -1.175153 0.015254 -2.158612 7 1 0 -0.690574 0.911914 -2.534160 8 1 0 -2.191510 -0.020691 -2.543570 9 6 0 -0.391555 -1.272659 -2.712700 10 1 0 -0.907151 -2.169319 -2.381016 11 1 0 -0.415711 -1.236714 -3.799249 12 6 0 1.065114 -1.345831 -2.265726 13 1 0 1.848494 -1.289446 -2.996117 14 6 0 1.350717 -1.407700 -0.984176 15 1 0 0.516146 -1.448579 -0.248263 16 1 0 2.360820 -1.395445 -0.607567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078097 0.000000 3 H 1.113440 1.880092 0.000000 4 C 1.314446 2.104948 2.093342 0.000000 5 H 2.075975 2.445175 3.057969 1.072536 0.000000 6 C 2.457954 3.467308 2.632169 1.525459 2.257969 7 H 2.762100 3.797847 2.663434 2.140387 2.957381 8 H 3.327783 4.233338 3.677328 2.134582 2.403003 9 C 3.127958 4.110829 2.941553 2.623514 3.397955 10 H 3.456867 4.283301 3.500489 2.872614 3.392087 11 H 4.111310 5.134370 3.826055 3.526867 4.258658 12 C 3.011249 3.894041 2.365272 3.165845 4.123339 13 H 3.913242 4.791298 3.085736 4.123339 5.118486 14 C 2.387355 3.003448 1.750488 3.011249 3.913242 15 H 1.750488 2.197421 1.688719 2.365272 3.085736 16 H 3.003448 3.390170 2.197421 3.894041 4.791298 6 7 8 9 10 6 C 0.000000 7 H 1.086210 0.000000 8 H 1.087412 1.767102 0.000000 9 C 1.606163 2.212160 2.199061 0.000000 10 H 2.212160 3.092630 2.508506 1.086210 0.000000 11 H 2.199061 2.508506 2.491767 1.087412 1.767102 12 C 2.623514 2.872614 3.526867 1.525459 2.140387 13 H 3.397955 3.392087 4.258658 2.257969 2.957381 14 C 3.127958 3.456867 4.111310 2.457954 2.762100 15 H 2.941553 3.500489 3.826055 2.632169 2.663434 16 H 4.110829 4.283301 5.134370 3.467308 3.797847 11 12 13 14 15 11 H 0.000000 12 C 2.134582 0.000000 13 H 2.403003 1.072536 0.000000 14 C 3.327783 1.314446 2.075975 0.000000 15 H 3.677328 2.093342 3.057969 1.113440 0.000000 16 H 4.233338 2.104948 2.445175 1.078097 1.880092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163475 1.182431 1.212136 2 1 0 -0.176398 1.685882 2.102819 3 1 0 0.798187 0.275391 1.331167 4 6 0 -0.163475 1.574458 0.000862 5 1 0 -0.786798 2.435298 -0.143215 6 6 0 0.280472 0.752513 -1.205098 7 1 0 1.365993 0.724675 -1.231960 8 1 0 -0.079454 1.243347 -2.106209 9 6 0 -0.280472 -0.752513 -1.205098 10 1 0 -1.365993 -0.724675 -1.231960 11 1 0 0.079454 -1.243347 -2.106209 12 6 0 0.163475 -1.574458 0.000862 13 1 0 0.786798 -2.435298 -0.143215 14 6 0 -0.163475 -1.182431 1.212136 15 1 0 -0.798187 -0.275391 1.331167 16 1 0 0.176398 -1.685882 2.102819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8515526 3.6571384 2.2631431 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1047268951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.613536051 A.U. after 11 cycles Convg = 0.5621D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003312469 0.052516916 0.005733955 2 1 0.001038966 0.001222713 -0.002029279 3 1 -0.037036595 0.035821909 0.031375021 4 6 0.004800889 -0.001297814 -0.006515633 5 1 -0.002255217 -0.003326735 -0.002455438 6 6 -0.000953926 -0.007328473 -0.000527846 7 1 -0.001362408 -0.003396149 -0.002498260 8 1 0.004440742 0.000725666 -0.003272866 9 6 -0.000179683 0.007328473 -0.001075319 10 1 -0.001901246 0.003396149 -0.002117244 11 1 -0.004565935 -0.000725666 0.003095816 12 6 -0.007743294 0.001297814 0.002354444 13 1 -0.001563270 0.003326735 -0.002944719 14 6 0.004301868 -0.052516916 0.005034344 15 1 0.041926185 -0.035821909 -0.024460096 16 1 -0.002259544 -0.001222713 0.000303120 ------------------------------------------------------------------- Cartesian Forces: Max 0.052516916 RMS 0.016636723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045816050 RMS 0.008359379 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00007. Iteration 1 RMS(Cart)= 0.03006651 RMS(Int)= 0.01175378 Iteration 2 RMS(Cart)= 0.01095519 RMS(Int)= 0.00036005 Iteration 3 RMS(Cart)= 0.00003230 RMS(Int)= 0.00035922 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03731 -0.00203 0.00565 0.00000 0.00565 2.04296 R2 2.10410 -0.02586 0.02990 0.00000 0.02943 2.13353 R3 2.48394 0.00841 -0.02873 0.00000 -0.02904 2.45491 R4 3.30794 0.04582 0.28291 0.00000 0.28281 3.59075 R5 3.30794 0.04582 0.28291 0.00000 0.28281 3.59075 R6 2.02680 0.00104 0.00177 0.00000 0.00177 2.02857 R7 2.88270 0.00047 -0.00972 0.00000 -0.00922 2.87347 R8 2.05264 -0.00255 0.01132 0.00000 0.01132 2.06396 R9 2.05491 -0.00302 0.01216 0.00000 0.01216 2.06707 R10 3.03521 -0.01059 0.04654 0.00000 0.04698 3.08219 R11 2.05264 -0.00255 0.01132 0.00000 0.01132 2.06396 R12 2.05491 -0.00302 0.01216 0.00000 0.01216 2.06707 R13 2.88270 0.00047 -0.00972 0.00000 -0.00922 2.87347 R14 2.02680 0.00104 0.00177 0.00000 0.00177 2.02857 R15 2.48394 0.00841 -0.02873 0.00000 -0.02904 2.45491 R16 2.10410 -0.02586 0.02990 0.00000 0.02943 2.13353 R17 2.03731 -0.00203 0.00565 0.00000 0.00565 2.04296 A1 2.06213 -0.00091 -0.01157 0.00000 -0.01123 2.05091 A2 2.14555 0.00327 0.01918 0.00000 0.01948 2.16503 A3 1.73102 0.00412 0.00674 0.00000 0.00666 1.73768 A4 2.07517 -0.00242 -0.00781 0.00000 -0.00856 2.06661 A5 1.18906 -0.00174 -0.00759 0.00000 -0.00737 1.18169 A6 1.74609 -0.00554 -0.01441 0.00000 -0.01490 1.73119 A7 1.93692 0.00174 0.00710 0.00000 0.00687 1.94379 A8 2.10334 0.00154 0.00296 0.00000 0.00255 2.10589 A9 2.08911 0.00429 -0.00169 0.00000 -0.00142 2.08769 A10 2.08910 -0.00585 -0.00226 0.00000 -0.00259 2.08650 A11 1.90096 -0.00045 -0.00353 0.00000 -0.00352 1.89744 A12 1.89186 0.00419 -0.00738 0.00000 -0.00788 1.88398 A13 1.98586 0.00188 0.02831 0.00000 0.02893 2.01479 A14 1.89849 -0.00077 -0.00454 0.00000 -0.00461 1.89388 A15 1.90182 0.00021 -0.00381 0.00000 -0.00446 1.89735 A16 1.88321 -0.00518 -0.01003 0.00000 -0.00991 1.87330 A17 1.90182 0.00021 -0.00381 0.00000 -0.00446 1.89735 A18 1.88321 -0.00518 -0.01003 0.00000 -0.00991 1.87330 A19 1.98586 0.00188 0.02831 0.00000 0.02893 2.01479 A20 1.89849 -0.00077 -0.00454 0.00000 -0.00461 1.89388 A21 1.90096 -0.00045 -0.00353 0.00000 -0.00352 1.89744 A22 1.89186 0.00419 -0.00738 0.00000 -0.00788 1.88398 A23 2.08910 -0.00585 -0.00226 0.00000 -0.00259 2.08650 A24 2.08911 0.00429 -0.00169 0.00000 -0.00142 2.08769 A25 2.10334 0.00154 0.00296 0.00000 0.00255 2.10589 A26 1.74609 -0.00554 -0.01441 0.00000 -0.01490 1.73119 A27 1.18906 -0.00174 -0.00759 0.00000 -0.00737 1.18169 A28 1.73102 0.00412 0.00674 0.00000 0.00666 1.73768 A29 2.07517 -0.00242 -0.00781 0.00000 -0.00856 2.06661 A30 2.14555 0.00327 0.01918 0.00000 0.01948 2.16503 A31 2.06213 -0.00091 -0.01157 0.00000 -0.01123 2.05091 A32 1.93692 0.00174 0.00710 0.00000 0.00687 1.94379 D1 1.69622 0.00253 0.00564 0.00000 0.00616 1.70239 D2 -1.41860 0.00482 0.01552 0.00000 0.01602 -1.40258 D3 0.14526 -0.00188 -0.00307 0.00000 -0.00257 0.14269 D4 0.01077 0.00149 0.00405 0.00000 0.00416 0.01492 D5 -3.06909 0.00208 0.02706 0.00000 0.02739 -3.04170 D6 3.12424 -0.00100 -0.00666 0.00000 -0.00694 3.11730 D7 0.04438 -0.00040 0.01635 0.00000 0.01630 0.06068 D8 1.89439 0.00387 0.00963 0.00000 0.00905 1.90344 D9 -1.18547 0.00446 0.03264 0.00000 0.03229 -1.15318 D10 -2.26727 -0.00065 0.00237 0.00000 0.00236 -2.26492 D11 -0.22958 -0.00310 -0.01235 0.00000 -0.01211 -0.24168 D12 1.81669 -0.00371 -0.01571 0.00000 -0.01572 1.80097 D13 1.81669 -0.00371 -0.01571 0.00000 -0.01572 1.80097 D14 -0.22958 -0.00310 -0.01235 0.00000 -0.01211 -0.24168 D15 -2.26727 -0.00065 0.00237 0.00000 0.00236 -2.26492 D16 -1.07068 0.00292 -0.00903 0.00000 -0.00945 -1.08012 D17 -3.13364 0.00171 0.00269 0.00000 0.00239 -3.13125 D18 1.05456 0.00412 0.00240 0.00000 0.00205 1.05661 D19 2.13214 0.00324 0.01367 0.00000 0.01335 2.14549 D20 0.06918 0.00204 0.02539 0.00000 0.02518 0.09437 D21 -2.02581 0.00445 0.02510 0.00000 0.02485 -2.00096 D22 1.06914 0.00360 0.00771 0.00000 0.00728 1.07642 D23 3.12769 -0.00010 -0.00556 0.00000 -0.00603 3.12166 D24 -1.05562 0.00275 -0.00389 0.00000 -0.00474 -1.06036 D25 -3.08929 0.00444 0.01932 0.00000 0.01930 -3.06999 D26 -1.03073 0.00074 0.00604 0.00000 0.00599 -1.02474 D27 1.06914 0.00360 0.00771 0.00000 0.00728 1.07642 D28 -1.03073 0.00074 0.00604 0.00000 0.00599 -1.02474 D29 1.02782 -0.00296 -0.00723 0.00000 -0.00732 1.02050 D30 3.12769 -0.00010 -0.00556 0.00000 -0.00603 3.12166 D31 -2.02581 0.00445 0.02510 0.00000 0.02485 -2.00096 D32 1.05456 0.00412 0.00240 0.00000 0.00205 1.05661 D33 2.13214 0.00324 0.01367 0.00000 0.01335 2.14549 D34 -1.07068 0.00292 -0.00903 0.00000 -0.00945 -1.08012 D35 0.06918 0.00204 0.02539 0.00000 0.02518 0.09437 D36 -3.13364 0.00171 0.00269 0.00000 0.00239 -3.13125 D37 -1.18547 0.00446 0.03264 0.00000 0.03229 -1.15318 D38 0.04438 -0.00040 0.01635 0.00000 0.01630 0.06068 D39 -3.06909 0.00208 0.02706 0.00000 0.02739 -3.04170 D40 1.89439 0.00387 0.00963 0.00000 0.00905 1.90344 D41 3.12424 -0.00100 -0.00666 0.00000 -0.00694 3.11730 D42 0.01077 0.00149 0.00405 0.00000 0.00416 0.01492 D43 0.14526 -0.00188 -0.00307 0.00000 -0.00257 0.14269 D44 -1.41860 0.00482 0.01552 0.00000 0.01602 -1.40258 D45 1.69622 0.00253 0.00564 0.00000 0.00616 1.70239 Item Value Threshold Converged? Maximum Force 0.045816 0.000450 NO RMS Force 0.008359 0.000300 NO Maximum Displacement 0.128191 0.001800 NO RMS Displacement 0.040650 0.001200 NO Predicted change in Energy=-1.655320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175955 0.204362 0.083024 2 1 0 -0.151195 0.189427 1.163725 3 1 0 0.812102 0.259010 -0.460512 4 6 0 -1.264743 0.121653 -0.620758 5 1 0 -2.222082 0.045416 -0.141140 6 6 0 -1.174671 0.020993 -2.135324 7 1 0 -0.696478 0.924967 -2.518810 8 1 0 -2.193280 -0.027628 -2.531012 9 6 0 -0.369759 -1.278398 -2.704482 10 1 0 -0.890712 -2.182371 -2.381466 11 1 0 -0.403281 -1.229777 -3.796732 12 6 0 1.088211 -1.379058 -2.284547 13 1 0 1.859512 -1.302821 -3.027263 14 6 0 1.388813 -1.461766 -1.023434 15 1 0 0.547011 -1.516414 -0.273064 16 1 0 2.399455 -1.446832 -0.639857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081088 0.000000 3 H 1.129014 1.889690 0.000000 4 C 1.299080 2.104510 2.087541 0.000000 5 H 2.064497 2.451935 3.058413 1.073473 0.000000 6 C 2.439698 3.458265 2.609389 1.520577 2.252650 7 H 2.749501 3.794657 2.637404 2.137952 2.958782 8 H 3.310076 4.227092 3.660799 2.129210 2.391161 9 C 3.163278 4.143104 2.965775 2.665154 3.428455 10 H 3.504437 4.329052 3.542595 2.923785 3.428504 11 H 4.142576 5.165638 3.850195 3.557427 4.277558 12 C 3.116204 3.985832 2.467105 3.249110 4.193013 13 H 4.011060 4.882021 3.181917 4.193013 5.177533 14 C 2.539435 3.143522 1.900144 3.116204 4.011060 15 H 1.900144 2.337039 1.804866 2.467105 3.181917 16 H 3.143522 3.526481 2.337039 3.985832 4.882021 6 7 8 9 10 6 C 0.000000 7 H 1.092199 0.000000 8 H 1.093845 1.774261 0.000000 9 C 1.631024 2.235181 2.218049 0.000000 10 H 2.235181 3.116431 2.522294 1.092199 0.000000 11 H 2.218049 2.522294 2.500260 1.093845 1.774261 12 C 2.665154 2.923785 3.557427 1.520577 2.137952 13 H 3.428455 3.428504 4.277558 2.252650 2.958782 14 C 3.163278 3.504437 4.142576 2.439698 2.749501 15 H 2.965775 3.542595 3.850195 2.609389 2.637404 16 H 4.143104 4.329052 5.165638 3.458265 3.794657 11 12 13 14 15 11 H 0.000000 12 C 2.129210 0.000000 13 H 2.391161 1.073473 0.000000 14 C 3.310076 1.299080 2.064497 0.000000 15 H 3.660799 2.087541 3.058413 1.129014 0.000000 16 H 4.227092 2.104510 2.451935 1.081088 1.889690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167451 1.258628 1.200511 2 1 0 -0.177574 1.754276 2.097196 3 1 0 0.830312 0.353506 1.327171 4 6 0 -0.167451 1.615902 -0.002736 5 1 0 -0.814188 2.457399 -0.163850 6 6 0 0.270726 0.769264 -1.187371 7 1 0 1.362224 0.756559 -1.224401 8 1 0 -0.102145 1.245950 -2.098543 9 6 0 -0.270726 -0.769264 -1.187371 10 1 0 -1.362224 -0.756559 -1.224401 11 1 0 0.102145 -1.245950 -2.098543 12 6 0 0.167451 -1.615902 -0.002736 13 1 0 0.814188 -2.457399 -0.163850 14 6 0 -0.167451 -1.258628 1.200511 15 1 0 -0.830312 -0.353506 1.327171 16 1 0 0.177574 -1.754276 2.097196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9335951 3.4273477 2.1915192 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0934340070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.631850248 A.U. after 11 cycles Convg = 0.4549D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038390763 0.037693597 0.010136897 2 1 -0.000376231 0.002541385 -0.004639463 3 1 -0.040132077 0.021483396 0.031800782 4 6 -0.009400397 -0.009497882 -0.014191713 5 1 -0.002117856 -0.002165219 -0.003025204 6 6 -0.000774391 -0.007320804 -0.010034091 7 1 -0.002605110 -0.007095234 -0.001416476 8 1 0.008949775 0.000312333 -0.002927545 9 6 -0.009202101 0.007320804 -0.004074800 10 1 -0.000467097 0.007095234 -0.002928280 11 1 -0.005743374 -0.000312333 0.007462081 12 6 -0.010246610 0.009497882 -0.013593350 13 1 -0.002146238 0.002165219 -0.003005136 14 6 -0.003239763 -0.037693597 0.039574125 15 1 0.043359424 -0.021483396 -0.027236624 16 1 -0.004248717 -0.002541385 -0.001901202 ------------------------------------------------------------------- Cartesian Forces: Max 0.043359424 RMS 0.016844924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037326309 RMS 0.009015663 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.804 Quartic linear search produced a step of 1.00007. Iteration 1 RMS(Cart)= 0.03033115 RMS(Int)= 0.01174278 Iteration 2 RMS(Cart)= 0.01097713 RMS(Int)= 0.00035130 Iteration 3 RMS(Cart)= 0.00003074 RMS(Int)= 0.00035061 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04296 -0.00468 0.00565 0.00000 0.00565 2.04861 R2 2.13353 -0.03733 0.02943 0.00000 0.02899 2.16251 R3 2.45491 0.02917 -0.02904 0.00000 -0.02932 2.42558 R4 3.59075 0.02825 0.28283 0.00000 0.28270 3.87345 R5 3.59075 0.02825 0.28283 0.00000 0.28270 3.87345 R6 2.02857 0.00069 0.00177 0.00000 0.00177 2.03034 R7 2.87347 0.00407 -0.00922 0.00000 -0.00872 2.86475 R8 2.06396 -0.00652 0.01132 0.00000 0.01132 2.07528 R9 2.06707 -0.00729 0.01216 0.00000 0.01216 2.07922 R10 3.08219 -0.02137 0.04698 0.00000 0.04744 3.12963 R11 2.06396 -0.00652 0.01132 0.00000 0.01132 2.07528 R12 2.06707 -0.00729 0.01216 0.00000 0.01216 2.07922 R13 2.87347 0.00407 -0.00922 0.00000 -0.00872 2.86475 R14 2.02857 0.00069 0.00177 0.00000 0.00177 2.03034 R15 2.45491 0.02917 -0.02904 0.00000 -0.02932 2.42558 R16 2.13353 -0.03733 0.02943 0.00000 0.02899 2.16251 R17 2.04296 -0.00468 0.00565 0.00000 0.00565 2.04861 A1 2.05091 0.00009 -0.01123 0.00000 -0.01092 2.03998 A2 2.16503 0.00294 0.01949 0.00000 0.01977 2.18480 A3 1.73768 0.00395 0.00666 0.00000 0.00664 1.74432 A4 2.06661 -0.00307 -0.00856 0.00000 -0.00925 2.05736 A5 1.18169 0.00003 -0.00737 0.00000 -0.00713 1.17456 A6 1.73119 -0.00586 -0.01490 0.00000 -0.01545 1.71574 A7 1.94379 -0.00006 0.00687 0.00000 0.00663 1.95042 A8 2.10589 0.00088 0.00255 0.00000 0.00214 2.10803 A9 2.08769 0.00659 -0.00142 0.00000 -0.00117 2.08651 A10 2.08650 -0.00737 -0.00259 0.00000 -0.00291 2.08359 A11 1.89744 0.00070 -0.00352 0.00000 -0.00354 1.89391 A12 1.88398 0.00599 -0.00788 0.00000 -0.00835 1.87564 A13 2.01479 -0.00060 0.02893 0.00000 0.02955 2.04434 A14 1.89388 -0.00094 -0.00461 0.00000 -0.00469 1.88918 A15 1.89735 0.00028 -0.00446 0.00000 -0.00512 1.89223 A16 1.87330 -0.00552 -0.00991 0.00000 -0.00980 1.86350 A17 1.89735 0.00028 -0.00446 0.00000 -0.00512 1.89223 A18 1.87330 -0.00552 -0.00991 0.00000 -0.00980 1.86350 A19 2.01479 -0.00060 0.02893 0.00000 0.02955 2.04434 A20 1.89388 -0.00094 -0.00461 0.00000 -0.00469 1.88918 A21 1.89744 0.00070 -0.00352 0.00000 -0.00354 1.89391 A22 1.88398 0.00599 -0.00788 0.00000 -0.00835 1.87564 A23 2.08650 -0.00737 -0.00259 0.00000 -0.00291 2.08359 A24 2.08769 0.00659 -0.00142 0.00000 -0.00117 2.08651 A25 2.10589 0.00088 0.00255 0.00000 0.00214 2.10803 A26 1.73119 -0.00586 -0.01490 0.00000 -0.01545 1.71574 A27 1.18169 0.00003 -0.00737 0.00000 -0.00713 1.17456 A28 1.73768 0.00395 0.00666 0.00000 0.00664 1.74432 A29 2.06661 -0.00307 -0.00856 0.00000 -0.00925 2.05736 A30 2.16503 0.00294 0.01949 0.00000 0.01977 2.18480 A31 2.05091 0.00009 -0.01123 0.00000 -0.01092 2.03998 A32 1.94379 -0.00006 0.00687 0.00000 0.00663 1.95042 D1 1.70239 0.00302 0.00616 0.00000 0.00669 1.70908 D2 -1.40258 0.00409 0.01603 0.00000 0.01652 -1.38606 D3 0.14269 -0.00171 -0.00257 0.00000 -0.00215 0.14054 D4 0.01492 0.00114 0.00416 0.00000 0.00429 0.01921 D5 -3.04170 0.00008 0.02740 0.00000 0.02775 -3.01395 D6 3.11730 -0.00009 -0.00694 0.00000 -0.00720 3.11010 D7 0.06068 -0.00115 0.01630 0.00000 0.01626 0.07694 D8 1.90344 0.00282 0.00905 0.00000 0.00847 1.91190 D9 -1.15318 0.00176 0.03229 0.00000 0.03193 -1.12125 D10 -2.26492 -0.00194 0.00236 0.00000 0.00234 -2.26257 D11 -0.24168 -0.00332 -0.01211 0.00000 -0.01193 -0.25361 D12 1.80097 -0.00442 -0.01572 0.00000 -0.01572 1.78525 D13 1.80097 -0.00442 -0.01572 0.00000 -0.01572 1.78525 D14 -0.24168 -0.00332 -0.01211 0.00000 -0.01193 -0.25361 D15 -2.26492 -0.00194 0.00236 0.00000 0.00234 -2.26257 D16 -1.08012 0.00444 -0.00945 0.00000 -0.00986 -1.08998 D17 -3.13125 0.00188 0.00239 0.00000 0.00209 -3.12915 D18 1.05661 0.00493 0.00205 0.00000 0.00173 1.05834 D19 2.14549 0.00300 0.01335 0.00000 0.01302 2.15851 D20 0.09437 0.00044 0.02518 0.00000 0.02498 0.11935 D21 -2.00096 0.00349 0.02485 0.00000 0.02461 -1.97635 D22 1.07642 0.00372 0.00728 0.00000 0.00687 1.08329 D23 3.12166 -0.00022 -0.00603 0.00000 -0.00647 3.11519 D24 -1.06036 0.00301 -0.00474 0.00000 -0.00553 -1.06590 D25 -3.06999 0.00444 0.01930 0.00000 0.01927 -3.05072 D26 -1.02474 0.00049 0.00599 0.00000 0.00593 -1.01882 D27 1.07642 0.00372 0.00728 0.00000 0.00687 1.08329 D28 -1.02474 0.00049 0.00599 0.00000 0.00593 -1.01882 D29 1.02050 -0.00345 -0.00732 0.00000 -0.00741 1.01309 D30 3.12166 -0.00022 -0.00603 0.00000 -0.00647 3.11519 D31 -2.00096 0.00349 0.02485 0.00000 0.02461 -1.97635 D32 1.05661 0.00493 0.00205 0.00000 0.00173 1.05834 D33 2.14549 0.00300 0.01335 0.00000 0.01302 2.15851 D34 -1.08012 0.00444 -0.00945 0.00000 -0.00986 -1.08998 D35 0.09437 0.00044 0.02518 0.00000 0.02498 0.11935 D36 -3.13125 0.00188 0.00239 0.00000 0.00209 -3.12915 D37 -1.15318 0.00176 0.03229 0.00000 0.03193 -1.12125 D38 0.06068 -0.00115 0.01630 0.00000 0.01626 0.07694 D39 -3.04170 0.00008 0.02740 0.00000 0.02775 -3.01395 D40 1.90344 0.00282 0.00905 0.00000 0.00847 1.91190 D41 3.11730 -0.00009 -0.00694 0.00000 -0.00720 3.11010 D42 0.01492 0.00114 0.00416 0.00000 0.00429 0.01921 D43 0.14269 -0.00171 -0.00257 0.00000 -0.00215 0.14054 D44 -1.40258 0.00409 0.01603 0.00000 0.01652 -1.38606 D45 1.70239 0.00302 0.00616 0.00000 0.00669 1.70908 Item Value Threshold Converged? Maximum Force 0.037326 0.000450 NO RMS Force 0.009016 0.000300 NO Maximum Displacement 0.125546 0.001800 NO RMS Displacement 0.040934 0.001200 NO Predicted change in Energy=-5.266242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227092 0.257750 0.105923 2 1 0 -0.196178 0.241122 1.189435 3 1 0 0.776702 0.325446 -0.439382 4 6 0 -1.290716 0.155148 -0.605210 5 1 0 -2.255129 0.059502 -0.141404 6 6 0 -1.173650 0.026771 -2.111182 7 1 0 -0.701354 0.937456 -2.503108 8 1 0 -2.194236 -0.034247 -2.517743 9 6 0 -0.347339 -1.284176 -2.695472 10 1 0 -0.874283 -2.194861 -2.380829 11 1 0 -0.390452 -1.223158 -3.793211 12 6 0 1.111527 -1.412553 -2.303853 13 1 0 1.870279 -1.316907 -3.058508 14 6 0 1.427449 -1.515154 -1.064014 15 1 0 0.578732 -1.582851 -0.299396 16 1 0 2.438689 -1.498527 -0.673698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084080 0.000000 3 H 1.144353 1.899119 0.000000 4 C 1.283563 2.103843 2.081037 0.000000 5 H 2.052658 2.458332 3.058024 1.074410 0.000000 6 C 2.421751 3.448981 2.586115 1.515960 2.247374 7 H 2.737512 3.791432 2.611163 2.135737 2.960181 8 H 3.292194 4.220335 3.643547 2.123676 2.378967 9 C 3.199971 4.176349 2.990701 2.707547 3.459537 10 H 3.552196 4.375000 3.584259 2.974690 3.464666 11 H 4.174089 5.196982 3.874092 3.587973 4.296269 12 C 3.223171 4.080171 2.570797 3.333744 4.263508 13 H 4.110004 4.974205 3.279184 4.263508 5.236696 14 C 2.692480 3.286139 2.049743 3.223171 4.110004 15 H 2.049743 2.478706 1.923638 2.570797 3.279184 16 H 3.286139 3.666084 2.478706 4.080171 4.974205 6 7 8 9 10 6 C 0.000000 7 H 1.098188 0.000000 8 H 1.100278 1.781325 0.000000 9 C 1.656131 2.257871 2.237173 0.000000 10 H 2.257871 3.139470 2.535602 1.098188 0.000000 11 H 2.237173 2.535602 2.508778 1.100278 1.781325 12 C 2.707547 2.974690 3.587973 1.515960 2.135737 13 H 3.459537 3.464666 4.296269 2.247374 2.960181 14 C 3.199971 3.552196 4.174089 2.421751 2.737512 15 H 2.990701 3.584259 3.874092 2.586115 2.611163 16 H 4.176349 4.375000 5.196982 3.448981 3.791432 11 12 13 14 15 11 H 0.000000 12 C 2.123676 0.000000 13 H 2.378967 1.074410 0.000000 14 C 3.292194 1.283563 2.052658 0.000000 15 H 3.643547 2.081037 3.058024 1.144353 0.000000 16 H 4.220335 2.103843 2.458332 1.084080 1.899119 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170311 1.335424 1.188125 2 1 0 -0.178447 1.824335 2.090657 3 1 0 0.859457 0.431774 1.322426 4 6 0 -0.170311 1.658148 -0.006596 5 1 0 -0.838457 2.480471 -0.184704 6 6 0 0.261620 0.785651 -1.168629 7 1 0 1.358788 0.785978 -1.215955 8 1 0 -0.123001 1.248344 -2.089821 9 6 0 -0.261620 -0.785651 -1.168629 10 1 0 -1.358788 -0.785978 -1.215955 11 1 0 0.123001 -1.248344 -2.089821 12 6 0 0.170311 -1.658148 -0.006596 13 1 0 0.838457 -2.480471 -0.184704 14 6 0 -0.170311 -1.335424 1.188125 15 1 0 -0.859457 -0.431774 1.322426 16 1 0 0.178447 -1.824335 2.090657 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0242660 3.2142490 2.1204915 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.2469780017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.638461064 A.U. after 11 cycles Convg = 0.3375D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.071424016 0.028976603 0.018660686 2 1 -0.001738013 0.003751772 -0.007208720 3 1 -0.042714137 0.011788675 0.032603431 4 6 -0.025940634 -0.017766342 -0.023538222 5 1 -0.001943673 -0.001132885 -0.003557451 6 6 -0.001025965 -0.006602351 -0.019404552 7 1 -0.003772579 -0.010642165 -0.000343886 8 1 0.013282883 -0.000041438 -0.002565426 9 6 -0.017952799 0.006602351 -0.007435473 10 1 0.000933307 0.010642165 -0.003671451 11 1 -0.006846335 0.000041438 0.011668081 12 6 -0.013545170 0.017766342 -0.032303138 13 1 -0.002706106 0.001132885 -0.003018330 14 6 -0.006214542 -0.028976603 0.073559437 15 1 0.044976855 -0.011788675 -0.029403464 16 1 -0.006217109 -0.003751772 -0.004041521 ------------------------------------------------------------------- Cartesian Forces: Max 0.073559437 RMS 0.022057595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052829325 RMS 0.011826073 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.00496 0.01072 0.01510 0.01735 0.01783 Eigenvalues --- 0.02785 0.03499 0.03992 0.04075 0.04273 Eigenvalues --- 0.04395 0.04993 0.05309 0.05804 0.09588 Eigenvalues --- 0.09827 0.10017 0.11000 0.11629 0.12258 Eigenvalues --- 0.13338 0.13811 0.14513 0.15886 0.15938 Eigenvalues --- 0.17506 0.19243 0.26795 0.28016 0.28169 Eigenvalues --- 0.33178 0.36427 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37604 Eigenvalues --- 0.51137 0.636371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62200225D-02. Quartic linear search produced a step of 0.19850. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.04879329 RMS(Int)= 0.00505051 Iteration 2 RMS(Cart)= 0.00449836 RMS(Int)= 0.00062820 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00062816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04861 -0.00731 0.00112 -0.01444 -0.01332 2.03530 R2 2.16251 -0.04649 0.00575 -0.09523 -0.08900 2.07351 R3 2.42558 0.05283 -0.00582 0.07323 0.06746 2.49304 R4 3.87345 0.01596 0.05612 0.17808 0.23441 4.10786 R5 3.87345 0.01596 0.05612 0.17808 0.23441 4.10786 R6 2.03034 0.00031 0.00035 0.00144 0.00179 2.03213 R7 2.86475 0.00803 -0.00173 0.01594 0.01391 2.87866 R8 2.07528 -0.01032 0.00225 -0.01926 -0.01701 2.05826 R9 2.07922 -0.01137 0.00241 -0.02135 -0.01893 2.06029 R10 3.12963 -0.03024 0.00942 -0.08144 -0.07276 3.05687 R11 2.07528 -0.01032 0.00225 -0.01926 -0.01701 2.05826 R12 2.07922 -0.01137 0.00241 -0.02135 -0.01893 2.06029 R13 2.86475 0.00803 -0.00173 0.01594 0.01391 2.87866 R14 2.03034 0.00031 0.00035 0.00144 0.00179 2.03213 R15 2.42558 0.05283 -0.00582 0.07323 0.06746 2.49304 R16 2.16251 -0.04649 0.00575 -0.09523 -0.08900 2.07351 R17 2.04861 -0.00731 0.00112 -0.01444 -0.01332 2.03530 A1 2.03998 0.00097 -0.00217 -0.00627 -0.00917 2.03082 A2 2.18480 0.00277 0.00392 0.00853 0.01242 2.19722 A3 1.74432 0.00386 0.00132 0.02227 0.02422 1.76854 A4 2.05736 -0.00375 -0.00184 -0.00289 -0.00409 2.05327 A5 1.17456 0.00180 -0.00142 -0.00414 -0.00593 1.16862 A6 1.71574 -0.00643 -0.00307 -0.03302 -0.03595 1.67979 A7 1.95042 -0.00186 0.00132 -0.00305 -0.00190 1.94853 A8 2.10803 0.00020 0.00043 -0.00014 0.00027 2.10830 A9 2.08651 0.00875 -0.00023 0.04608 0.04553 2.13205 A10 2.08359 -0.00867 -0.00058 -0.04298 -0.04359 2.04000 A11 1.89391 0.00183 -0.00070 0.02632 0.02543 1.91934 A12 1.87564 0.00764 -0.00166 0.04040 0.03872 1.91436 A13 2.04434 -0.00267 0.00587 -0.01536 -0.00967 2.03467 A14 1.88918 -0.00107 -0.00093 -0.01069 -0.01268 1.87651 A15 1.89223 0.00023 -0.00102 -0.01025 -0.01125 1.88099 A16 1.86350 -0.00598 -0.00195 -0.03123 -0.03305 1.83045 A17 1.89223 0.00023 -0.00102 -0.01025 -0.01125 1.88099 A18 1.86350 -0.00598 -0.00195 -0.03123 -0.03305 1.83045 A19 2.04434 -0.00267 0.00587 -0.01536 -0.00967 2.03467 A20 1.88918 -0.00107 -0.00093 -0.01069 -0.01268 1.87651 A21 1.89391 0.00183 -0.00070 0.02632 0.02543 1.91934 A22 1.87564 0.00764 -0.00166 0.04040 0.03872 1.91436 A23 2.08359 -0.00867 -0.00058 -0.04298 -0.04359 2.04000 A24 2.08651 0.00875 -0.00023 0.04608 0.04553 2.13205 A25 2.10803 0.00020 0.00043 -0.00014 0.00027 2.10830 A26 1.71574 -0.00643 -0.00307 -0.03302 -0.03595 1.67979 A27 1.17456 0.00180 -0.00142 -0.00414 -0.00593 1.16862 A28 1.74432 0.00386 0.00132 0.02227 0.02422 1.76854 A29 2.05736 -0.00375 -0.00184 -0.00289 -0.00409 2.05327 A30 2.18480 0.00277 0.00392 0.00853 0.01242 2.19722 A31 2.03998 0.00097 -0.00217 -0.00627 -0.00917 2.03082 A32 1.95042 -0.00186 0.00132 -0.00305 -0.00190 1.94853 D1 1.70908 0.00350 0.00133 0.05073 0.05061 1.75969 D2 -1.38606 0.00355 0.00328 0.06464 0.06610 -1.31996 D3 0.14054 -0.00163 -0.00043 0.02354 0.02084 0.16138 D4 0.01921 0.00082 0.00085 0.00680 0.00748 0.02669 D5 -3.01395 -0.00172 0.00551 -0.02227 -0.01755 -3.03150 D6 3.11010 0.00069 -0.00143 -0.00884 -0.01034 3.09976 D7 0.07694 -0.00185 0.00323 -0.03791 -0.03537 0.04157 D8 1.91190 0.00175 0.00168 0.01257 0.01463 1.92654 D9 -1.12125 -0.00079 0.00634 -0.01650 -0.01040 -1.13165 D10 -2.26257 -0.00325 0.00047 -0.05121 -0.05117 -2.31374 D11 -0.25361 -0.00366 -0.00237 -0.06646 -0.07036 -0.32397 D12 1.78525 -0.00528 -0.00312 -0.05636 -0.05969 1.72556 D13 1.78525 -0.00528 -0.00312 -0.05636 -0.05969 1.72556 D14 -0.25361 -0.00366 -0.00237 -0.06646 -0.07036 -0.32397 D15 -2.26257 -0.00325 0.00047 -0.05121 -0.05117 -2.31374 D16 -1.08998 0.00574 -0.00196 0.05582 0.05413 -1.03586 D17 -3.12915 0.00196 0.00042 0.03307 0.03309 -3.09606 D18 1.05834 0.00560 0.00034 0.05263 0.05291 1.11125 D19 2.15851 0.00270 0.00259 0.02457 0.02754 2.18605 D20 0.11935 -0.00108 0.00496 0.00183 0.00651 0.12585 D21 -1.97635 0.00256 0.00489 0.02139 0.02632 -1.95003 D22 1.08329 0.00381 0.00136 0.01629 0.01765 1.10094 D23 3.11519 -0.00045 -0.00129 -0.01763 -0.01862 3.09657 D24 -1.06590 0.00312 -0.00110 0.00075 -0.00002 -1.06591 D25 -3.05072 0.00450 0.00382 0.03184 0.03533 -3.01539 D26 -1.01882 0.00024 0.00118 -0.00208 -0.00095 -1.01977 D27 1.08329 0.00381 0.00136 0.01629 0.01765 1.10094 D28 -1.01882 0.00024 0.00118 -0.00208 -0.00095 -1.01977 D29 1.01309 -0.00402 -0.00147 -0.03600 -0.03722 0.97586 D30 3.11519 -0.00045 -0.00129 -0.01763 -0.01862 3.09657 D31 -1.97635 0.00256 0.00489 0.02139 0.02632 -1.95003 D32 1.05834 0.00560 0.00034 0.05263 0.05291 1.11125 D33 2.15851 0.00270 0.00259 0.02457 0.02754 2.18605 D34 -1.08998 0.00574 -0.00196 0.05582 0.05413 -1.03586 D35 0.11935 -0.00108 0.00496 0.00183 0.00651 0.12585 D36 -3.12915 0.00196 0.00042 0.03307 0.03309 -3.09606 D37 -1.12125 -0.00079 0.00634 -0.01650 -0.01040 -1.13165 D38 0.07694 -0.00185 0.00323 -0.03791 -0.03537 0.04157 D39 -3.01395 -0.00172 0.00551 -0.02227 -0.01755 -3.03150 D40 1.91190 0.00175 0.00168 0.01257 0.01463 1.92654 D41 3.11010 0.00069 -0.00143 -0.00884 -0.01034 3.09976 D42 0.01921 0.00082 0.00085 0.00680 0.00748 0.02669 D43 0.14054 -0.00163 -0.00043 0.02354 0.02084 0.16138 D44 -1.38606 0.00355 0.00328 0.06464 0.06610 -1.31996 D45 1.70908 0.00350 0.00133 0.05073 0.05061 1.75969 Item Value Threshold Converged? Maximum Force 0.052829 0.000450 NO RMS Force 0.011826 0.000300 NO Maximum Displacement 0.183107 0.001800 NO RMS Displacement 0.050628 0.001200 NO Predicted change in Energy=-2.132093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218008 0.299165 0.148158 2 1 0 -0.214137 0.298913 1.225183 3 1 0 0.760290 0.377692 -0.342486 4 6 0 -1.277932 0.142188 -0.621496 5 1 0 -2.256667 0.021284 -0.192717 6 6 0 -1.168929 0.016301 -2.135689 7 1 0 -0.696462 0.905993 -2.549876 8 1 0 -2.165842 -0.058520 -2.570694 9 6 0 -0.372018 -1.273706 -2.699190 10 1 0 -0.920006 -2.163397 -2.391807 11 1 0 -0.449841 -1.198885 -3.784091 12 6 0 1.091911 -1.399592 -2.297228 13 1 0 1.822413 -1.278689 -3.077062 14 6 0 1.464240 -1.556570 -1.041371 15 1 0 0.675557 -1.635097 -0.282571 16 1 0 2.478378 -1.556318 -0.678713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077032 0.000000 3 H 1.097254 1.847512 0.000000 4 C 1.319260 2.136924 2.070666 0.000000 5 H 2.085556 2.501889 3.041626 1.075357 0.000000 6 C 2.490024 3.505276 2.658583 1.523322 2.226733 7 H 2.806518 3.853862 2.696998 2.154102 2.961950 8 H 3.363652 4.283176 3.703706 2.151289 2.381049 9 C 3.256537 4.230692 3.092457 2.672498 3.392832 10 H 3.606721 4.432137 3.671545 2.928794 3.375721 11 H 4.214318 5.233715 3.974248 3.533584 4.201357 12 C 3.252934 4.122870 2.662654 3.286536 4.202479 13 H 4.129768 5.014546 3.368918 4.202479 5.162196 14 C 2.772849 3.375949 2.173788 3.252934 4.129768 15 H 2.173788 2.608691 2.015462 2.662654 3.368918 16 H 3.375949 3.783694 2.608691 4.122870 5.014546 6 7 8 9 10 6 C 0.000000 7 H 1.089186 0.000000 8 H 1.090258 1.757781 0.000000 9 C 1.617627 2.208765 2.170482 0.000000 10 H 2.208765 3.081577 2.452472 1.089186 0.000000 11 H 2.170482 2.452472 2.391114 1.090258 1.757781 12 C 2.672498 2.928794 3.533584 1.523322 2.154102 13 H 3.392832 3.375721 4.201357 2.226733 2.961950 14 C 3.256537 3.606721 4.214318 2.490024 2.806518 15 H 3.092457 3.671545 3.974248 2.658583 2.696998 16 H 4.230692 4.432137 5.233715 3.505276 3.853862 11 12 13 14 15 11 H 0.000000 12 C 2.151289 0.000000 13 H 2.381049 1.075357 0.000000 14 C 3.363652 1.319260 2.085556 0.000000 15 H 3.703706 2.070666 3.041626 1.097254 0.000000 16 H 4.283176 2.136924 2.501889 1.077032 1.847512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183696 1.374201 1.224261 2 1 0 -0.165995 1.884550 2.105883 3 1 0 0.859746 0.525699 1.388472 4 6 0 -0.183696 1.632968 -0.016106 5 1 0 -0.874738 2.428353 -0.231082 6 6 0 0.256553 0.767046 -1.189506 7 1 0 1.343696 0.753996 -1.254910 8 1 0 -0.123127 1.189200 -2.120255 9 6 0 -0.256553 -0.767046 -1.189506 10 1 0 -1.343696 -0.753996 -1.254910 11 1 0 0.123127 -1.189200 -2.120255 12 6 0 0.183696 -1.632968 -0.016106 13 1 0 0.874738 -2.428353 -0.231082 14 6 0 -0.183696 -1.374201 1.224261 15 1 0 -0.859746 -0.525699 1.388472 16 1 0 0.165995 -1.884550 2.105883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8109572 3.2190533 2.0870028 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7386825905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.661773103 A.U. after 11 cycles Convg = 0.3415D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012858286 0.014523886 -0.010243301 2 1 -0.005660565 0.002754836 -0.002995035 3 1 -0.018540182 0.009429246 0.016402090 4 6 0.003740887 -0.009455557 0.000867238 5 1 0.000115068 -0.000301566 -0.000119168 6 6 0.006779716 -0.006527004 -0.009091536 7 1 -0.001025355 -0.003608400 0.001240196 8 1 0.003943086 0.002541781 0.002376144 9 6 -0.010831487 0.006527004 0.003361465 10 1 0.001511053 0.003608400 -0.000553315 11 1 0.000925888 -0.002541781 0.004509625 12 6 -0.000429322 0.009455557 0.003816021 13 1 -0.000150709 0.000301566 0.000068764 14 6 -0.013943572 -0.014523886 0.008708475 15 1 0.021644099 -0.009429246 -0.012012487 16 1 -0.000936891 -0.002754836 -0.006335177 ------------------------------------------------------------------- Cartesian Forces: Max 0.021644099 RMS 0.008037003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018887251 RMS 0.004113460 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.09D+00 RLast= 4.73D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00498 0.01074 0.01527 0.01742 0.01794 Eigenvalues --- 0.02642 0.03527 0.03880 0.04036 0.04129 Eigenvalues --- 0.04476 0.04953 0.05336 0.05841 0.09418 Eigenvalues --- 0.09673 0.10166 0.11064 0.11602 0.12046 Eigenvalues --- 0.13511 0.14032 0.14557 0.15966 0.15999 Eigenvalues --- 0.17763 0.19141 0.24192 0.27989 0.28069 Eigenvalues --- 0.31774 0.33359 0.37224 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37274 Eigenvalues --- 0.50994 0.753071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22464235D-02. Quartic linear search produced a step of 0.59625. Iteration 1 RMS(Cart)= 0.05561216 RMS(Int)= 0.01686796 Iteration 2 RMS(Cart)= 0.01525549 RMS(Int)= 0.00175198 Iteration 3 RMS(Cart)= 0.00007804 RMS(Int)= 0.00175097 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00175097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03530 -0.00302 -0.00794 -0.00468 -0.01262 2.02268 R2 2.07351 -0.01889 -0.05307 -0.02171 -0.07318 2.00033 R3 2.49304 -0.00309 0.04022 -0.04071 -0.00042 2.49262 R4 4.10786 0.01093 0.13977 0.17765 0.31732 4.42518 R5 4.10786 0.01093 0.13977 0.17765 0.31732 4.42518 R6 2.03213 -0.00012 0.00107 -0.00030 0.00077 2.03290 R7 2.87866 -0.00229 0.00829 -0.02399 -0.01620 2.86246 R8 2.05826 -0.00386 -0.01014 -0.00342 -0.01356 2.04470 R9 2.06029 -0.00473 -0.01129 -0.00564 -0.01693 2.04336 R10 3.05687 -0.01575 -0.04338 -0.04039 -0.08478 2.97209 R11 2.05826 -0.00386 -0.01014 -0.00342 -0.01356 2.04470 R12 2.06029 -0.00473 -0.01129 -0.00564 -0.01693 2.04336 R13 2.87866 -0.00229 0.00829 -0.02399 -0.01620 2.86246 R14 2.03213 -0.00012 0.00107 -0.00030 0.00077 2.03290 R15 2.49304 -0.00309 0.04022 -0.04071 -0.00042 2.49262 R16 2.07351 -0.01889 -0.05307 -0.02171 -0.07318 2.00033 R17 2.03530 -0.00302 -0.00794 -0.00468 -0.01262 2.02268 A1 2.03082 0.00261 -0.00547 0.01522 0.00791 2.03873 A2 2.19722 -0.00334 0.00741 -0.04486 -0.03716 2.16006 A3 1.76854 0.00365 0.01444 0.03603 0.05275 1.82129 A4 2.05327 0.00078 -0.00244 0.02964 0.02862 2.08188 A5 1.16862 0.00116 -0.00354 -0.00125 -0.00516 1.16347 A6 1.67979 -0.00280 -0.02143 -0.01872 -0.04099 1.63880 A7 1.94853 -0.00124 -0.00113 -0.01230 -0.01597 1.93255 A8 2.10830 -0.00018 0.00016 -0.00568 -0.00579 2.10251 A9 2.13205 0.00107 0.02715 0.00276 0.02820 2.16024 A10 2.04000 -0.00075 -0.02599 0.00663 -0.01964 2.02036 A11 1.91934 -0.00035 0.01516 0.00582 0.02084 1.94018 A12 1.91436 -0.00006 0.02309 -0.02938 -0.00593 1.90843 A13 2.03467 -0.00028 -0.00576 -0.01389 -0.02031 2.01436 A14 1.87651 -0.00037 -0.00756 0.00217 -0.00606 1.87044 A15 1.88099 0.00110 -0.00671 0.01023 0.00390 1.88489 A16 1.83045 -0.00004 -0.01971 0.02711 0.00743 1.83788 A17 1.88099 0.00110 -0.00671 0.01023 0.00390 1.88489 A18 1.83045 -0.00004 -0.01971 0.02711 0.00743 1.83788 A19 2.03467 -0.00028 -0.00576 -0.01389 -0.02031 2.01436 A20 1.87651 -0.00037 -0.00756 0.00217 -0.00606 1.87044 A21 1.91934 -0.00035 0.01516 0.00582 0.02084 1.94018 A22 1.91436 -0.00006 0.02309 -0.02938 -0.00593 1.90843 A23 2.04000 -0.00075 -0.02599 0.00663 -0.01964 2.02036 A24 2.13205 0.00107 0.02715 0.00276 0.02820 2.16024 A25 2.10830 -0.00018 0.00016 -0.00568 -0.00579 2.10251 A26 1.67979 -0.00280 -0.02143 -0.01872 -0.04099 1.63880 A27 1.16862 0.00116 -0.00354 -0.00125 -0.00516 1.16347 A28 1.76854 0.00365 0.01444 0.03603 0.05275 1.82129 A29 2.05327 0.00078 -0.00244 0.02964 0.02862 2.08188 A30 2.19722 -0.00334 0.00741 -0.04486 -0.03716 2.16006 A31 2.03082 0.00261 -0.00547 0.01522 0.00791 2.03873 A32 1.94853 -0.00124 -0.00113 -0.01230 -0.01597 1.93255 D1 1.75969 0.00307 0.03018 0.07497 0.10107 1.86077 D2 -1.31996 0.00239 0.03941 0.07666 0.11235 -1.20760 D3 0.16138 -0.00076 0.01243 0.03899 0.04405 0.20543 D4 0.02669 0.00048 0.00446 0.00918 0.01286 0.03955 D5 -3.03150 -0.00150 -0.01046 -0.04556 -0.05758 -3.08907 D6 3.09976 0.00149 -0.00616 0.01006 0.00276 3.10252 D7 0.04157 -0.00049 -0.02109 -0.04468 -0.06768 -0.02610 D8 1.92654 0.00171 0.00873 0.02426 0.03540 1.96193 D9 -1.13165 -0.00026 -0.00620 -0.03049 -0.03504 -1.16669 D10 -2.31374 -0.00389 -0.03051 -0.10141 -0.13312 -2.44686 D11 -0.32397 -0.00239 -0.04195 -0.09845 -0.14421 -0.46818 D12 1.72556 -0.00047 -0.03559 -0.05809 -0.09408 1.63149 D13 1.72556 -0.00047 -0.03559 -0.05809 -0.09408 1.63149 D14 -0.32397 -0.00239 -0.04195 -0.09845 -0.14421 -0.46818 D15 -2.31374 -0.00389 -0.03051 -0.10141 -0.13312 -2.44686 D16 -1.03586 0.00282 0.03227 0.07260 0.10525 -0.93061 D17 -3.09606 0.00351 0.01973 0.08417 0.10379 -2.99227 D18 1.11125 0.00380 0.03155 0.08074 0.11220 1.22345 D19 2.18605 0.00089 0.01642 0.02044 0.03734 2.22339 D20 0.12585 0.00158 0.00388 0.03200 0.03588 0.16173 D21 -1.95003 0.00188 0.01569 0.02858 0.04430 -1.90573 D22 1.10094 0.00044 0.01053 -0.05724 -0.04644 1.05450 D23 3.09657 0.00049 -0.01110 -0.03752 -0.04809 3.04848 D24 -1.06591 0.00021 -0.00001 -0.06332 -0.06254 -1.12845 D25 -3.01539 0.00068 0.02106 -0.05116 -0.03033 -3.04573 D26 -1.01977 0.00073 -0.00057 -0.03144 -0.03199 -1.05175 D27 1.10094 0.00044 0.01053 -0.05724 -0.04644 1.05450 D28 -1.01977 0.00073 -0.00057 -0.03144 -0.03199 -1.05175 D29 0.97586 0.00077 -0.02219 -0.01171 -0.03364 0.94222 D30 3.09657 0.00049 -0.01110 -0.03752 -0.04809 3.04848 D31 -1.95003 0.00188 0.01569 0.02858 0.04430 -1.90573 D32 1.11125 0.00380 0.03155 0.08074 0.11220 1.22345 D33 2.18605 0.00089 0.01642 0.02044 0.03734 2.22339 D34 -1.03586 0.00282 0.03227 0.07260 0.10525 -0.93061 D35 0.12585 0.00158 0.00388 0.03200 0.03588 0.16173 D36 -3.09606 0.00351 0.01973 0.08417 0.10379 -2.99227 D37 -1.13165 -0.00026 -0.00620 -0.03049 -0.03504 -1.16669 D38 0.04157 -0.00049 -0.02109 -0.04468 -0.06768 -0.02610 D39 -3.03150 -0.00150 -0.01046 -0.04556 -0.05758 -3.08907 D40 1.92654 0.00171 0.00873 0.02426 0.03540 1.96193 D41 3.09976 0.00149 -0.00616 0.01006 0.00276 3.10252 D42 0.02669 0.00048 0.00446 0.00918 0.01286 0.03955 D43 0.16138 -0.00076 0.01243 0.03899 0.04405 0.20543 D44 -1.31996 0.00239 0.03941 0.07666 0.11235 -1.20760 D45 1.75969 0.00307 0.03018 0.07497 0.10107 1.86077 Item Value Threshold Converged? Maximum Force 0.018887 0.000450 NO RMS Force 0.004113 0.000300 NO Maximum Displacement 0.218070 0.001800 NO RMS Displacement 0.063582 0.001200 NO Predicted change in Energy=-1.074341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247764 0.348308 0.167135 2 1 0 -0.329534 0.376252 1.233996 3 1 0 0.724280 0.447716 -0.239970 4 6 0 -1.264719 0.116155 -0.640188 5 1 0 -2.254930 -0.023804 -0.243752 6 6 0 -1.137645 0.011592 -2.145970 7 1 0 -0.641210 0.880517 -2.557392 8 1 0 -2.124182 -0.030859 -2.586595 9 6 0 -0.392139 -1.268997 -2.673122 10 1 0 -0.945509 -2.137922 -2.342220 11 1 0 -0.478718 -1.226545 -3.750114 12 6 0 1.069884 -1.373559 -2.291001 13 1 0 1.773718 -1.233601 -3.092436 14 6 0 1.492050 -1.605713 -1.063100 15 1 0 0.784214 -1.705121 -0.282350 16 1 0 2.525153 -1.633656 -0.784573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070355 0.000000 3 H 1.058529 1.813341 0.000000 4 C 1.319038 2.110636 2.055778 0.000000 5 H 2.082309 2.459864 3.016295 1.075764 0.000000 6 C 2.501144 3.494308 2.699964 1.514748 2.206358 7 H 2.803764 3.837453 2.724394 2.156081 2.962232 8 H 3.353765 4.240686 3.721481 2.132790 2.346499 9 C 3.271633 4.239851 3.180209 2.610146 3.304896 10 H 3.600701 4.414727 3.727355 2.842476 3.253866 11 H 4.228279 5.237611 4.070807 3.477396 4.110486 12 C 3.277721 4.176819 2.764637 3.224097 4.131278 13 H 4.148931 5.072801 3.473430 4.131278 5.080219 14 C 2.891130 3.538785 2.341706 3.277721 4.148931 15 H 2.341706 2.805682 2.154088 2.764637 3.473430 16 H 3.538785 4.032815 2.805682 4.176819 5.072801 6 7 8 9 10 6 C 0.000000 7 H 1.082010 0.000000 8 H 1.081300 1.740881 0.000000 9 C 1.572761 2.166989 2.130832 0.000000 10 H 2.166989 3.041360 2.426665 1.082010 0.000000 11 H 2.130832 2.426665 2.343287 1.081300 1.740881 12 C 2.610146 2.842476 3.477396 1.514748 2.156081 13 H 3.304896 3.253866 4.110486 2.206358 2.962232 14 C 3.271633 3.600701 4.228279 2.501144 2.803764 15 H 3.180209 3.727355 4.070807 2.699964 2.724394 16 H 4.239851 4.414727 5.237611 3.494308 3.837453 11 12 13 14 15 11 H 0.000000 12 C 2.132790 0.000000 13 H 2.346499 1.075764 0.000000 14 C 3.353765 1.319038 2.082309 0.000000 15 H 3.721481 2.055778 3.016295 1.058529 0.000000 16 H 4.240686 2.110636 2.459864 1.070355 1.813341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198975 1.431805 1.222500 2 1 0 -0.165801 2.009579 2.046378 3 1 0 0.865086 0.641599 1.451311 4 6 0 -0.198975 1.599722 -0.023815 5 1 0 -0.903388 2.374036 -0.271825 6 6 0 0.267685 0.739418 -1.179915 7 1 0 1.347986 0.703848 -1.229223 8 1 0 -0.080277 1.168890 -2.109262 9 6 0 -0.267685 -0.739418 -1.179915 10 1 0 -1.347986 -0.703848 -1.229223 11 1 0 0.080277 -1.168890 -2.109262 12 6 0 0.198975 -1.599722 -0.023815 13 1 0 0.903388 -2.374036 -0.271825 14 6 0 -0.198975 -1.431805 1.222500 15 1 0 -0.865086 -0.641599 1.451311 16 1 0 0.165801 -2.009579 2.046378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8304499 3.1919530 2.0884241 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3993581464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.673786929 A.U. after 11 cycles Convg = 0.2883D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011327346 0.002946704 -0.002035568 2 1 -0.003674491 0.001792534 0.002125501 3 1 0.007559768 0.009079144 0.001244622 4 6 0.000345012 -0.000306902 0.002361614 5 1 0.000757965 -0.000927877 0.001307813 6 6 0.003850170 -0.003402671 -0.004095872 7 1 0.001277481 0.001793401 0.001656518 8 1 -0.002766095 0.002918540 0.000247915 9 6 -0.005145015 0.003402671 0.002264684 10 1 0.001135953 -0.001793401 0.001756594 11 1 0.001155768 -0.002918540 -0.002525262 12 6 0.002111547 0.000306902 0.001112485 13 1 0.000980363 0.000927877 0.001150554 14 6 0.001856630 -0.002946704 -0.011358046 15 1 -0.001346481 -0.009079144 0.007542292 16 1 0.003228772 -0.001792534 -0.002755843 ------------------------------------------------------------------- Cartesian Forces: Max 0.011358046 RMS 0.003976156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009072774 RMS 0.002140133 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.12D+00 RLast= 7.07D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00498 0.01087 0.01384 0.01622 0.01793 Eigenvalues --- 0.02491 0.03203 0.03591 0.04147 0.04246 Eigenvalues --- 0.04691 0.04835 0.05321 0.05916 0.09000 Eigenvalues --- 0.09490 0.10009 0.10987 0.11512 0.11578 Eigenvalues --- 0.13654 0.14299 0.14660 0.15999 0.16063 Eigenvalues --- 0.17428 0.18871 0.26021 0.27955 0.28023 Eigenvalues --- 0.33483 0.37003 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37236 0.40496 Eigenvalues --- 0.50806 0.752361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54868322D-03. Quartic linear search produced a step of 0.49795. Iteration 1 RMS(Cart)= 0.06257445 RMS(Int)= 0.01690246 Iteration 2 RMS(Cart)= 0.01526944 RMS(Int)= 0.00167965 Iteration 3 RMS(Cart)= 0.00007346 RMS(Int)= 0.00167883 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00167883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02268 0.00245 -0.00628 0.01014 0.00385 2.02653 R2 2.00033 0.00907 -0.03644 0.05034 0.01561 2.01594 R3 2.49262 -0.00320 -0.00021 0.00274 0.00254 2.49516 R4 4.42518 0.00710 0.15801 0.16241 0.32026 4.74545 R5 4.42518 0.00710 0.15801 0.16241 0.32026 4.74545 R6 2.03290 -0.00010 0.00038 0.00028 0.00066 2.03356 R7 2.86246 0.00189 -0.00807 0.00783 -0.00072 2.86174 R8 2.04470 0.00140 -0.00675 0.00828 0.00153 2.04623 R9 2.04336 0.00231 -0.00843 0.01222 0.00379 2.04715 R10 2.97209 0.00046 -0.04222 0.01742 -0.02573 2.94635 R11 2.04470 0.00140 -0.00675 0.00828 0.00153 2.04623 R12 2.04336 0.00231 -0.00843 0.01222 0.00379 2.04715 R13 2.86246 0.00189 -0.00807 0.00783 -0.00072 2.86174 R14 2.03290 -0.00010 0.00038 0.00028 0.00066 2.03356 R15 2.49262 -0.00320 -0.00021 0.00274 0.00254 2.49516 R16 2.00033 0.00907 -0.03644 0.05034 0.01561 2.01594 R17 2.02268 0.00245 -0.00628 0.01014 0.00385 2.02653 A1 2.03873 0.00193 0.00394 0.00249 0.00487 2.04360 A2 2.16006 -0.00178 -0.01850 -0.01210 -0.03050 2.12957 A3 1.82129 0.00110 0.02627 0.02285 0.05181 1.87310 A4 2.08188 -0.00006 0.01425 0.01111 0.02660 2.10848 A5 1.16347 0.00130 -0.00257 0.00063 -0.00245 1.16102 A6 1.63880 -0.00062 -0.02041 0.00016 -0.02147 1.61733 A7 1.93255 -0.00158 -0.00795 -0.01407 -0.02549 1.90706 A8 2.10251 -0.00145 -0.00288 -0.01207 -0.01517 2.08735 A9 2.16024 0.00017 0.01404 0.00775 0.02067 2.18091 A10 2.02036 0.00129 -0.00978 0.00434 -0.00567 2.01469 A11 1.94018 -0.00131 0.01038 -0.01521 -0.00428 1.93591 A12 1.90843 -0.00189 -0.00295 -0.00625 -0.00843 1.90000 A13 2.01436 0.00047 -0.01011 -0.00903 -0.02101 1.99335 A14 1.87044 -0.00016 -0.00302 -0.00035 -0.00390 1.86654 A15 1.88489 0.00106 0.00194 0.00840 0.01060 1.89549 A16 1.83788 0.00196 0.00370 0.02506 0.02934 1.86722 A17 1.88489 0.00106 0.00194 0.00840 0.01060 1.89549 A18 1.83788 0.00196 0.00370 0.02506 0.02934 1.86722 A19 2.01436 0.00047 -0.01011 -0.00903 -0.02101 1.99335 A20 1.87044 -0.00016 -0.00302 -0.00035 -0.00390 1.86654 A21 1.94018 -0.00131 0.01038 -0.01521 -0.00428 1.93591 A22 1.90843 -0.00189 -0.00295 -0.00625 -0.00843 1.90000 A23 2.02036 0.00129 -0.00978 0.00434 -0.00567 2.01469 A24 2.16024 0.00017 0.01404 0.00775 0.02067 2.18091 A25 2.10251 -0.00145 -0.00288 -0.01207 -0.01517 2.08735 A26 1.63880 -0.00062 -0.02041 0.00016 -0.02147 1.61733 A27 1.16347 0.00130 -0.00257 0.00063 -0.00245 1.16102 A28 1.82129 0.00110 0.02627 0.02285 0.05181 1.87310 A29 2.08188 -0.00006 0.01425 0.01111 0.02660 2.10848 A30 2.16006 -0.00178 -0.01850 -0.01210 -0.03050 2.12957 A31 2.03873 0.00193 0.00394 0.00249 0.00487 2.04360 A32 1.93255 -0.00158 -0.00795 -0.01407 -0.02549 1.90706 D1 1.86077 0.00202 0.05033 0.05355 0.10039 1.96115 D2 -1.20760 0.00079 0.05595 0.03237 0.08558 -1.12202 D3 0.20543 0.00086 0.02193 0.02712 0.04203 0.24745 D4 0.03955 -0.00063 0.00640 -0.02001 -0.01434 0.02521 D5 -3.08907 -0.00102 -0.02867 -0.02240 -0.05169 -3.14077 D6 3.10252 0.00087 0.00138 0.00348 0.00293 3.10546 D7 -0.02610 0.00047 -0.03370 0.00109 -0.03442 -0.06052 D8 1.96193 -0.00029 0.01763 0.00468 0.02454 1.98647 D9 -1.16669 -0.00068 -0.01745 0.00229 -0.01282 -1.17951 D10 -2.44686 -0.00245 -0.06629 -0.06622 -0.13325 -2.58010 D11 -0.46818 -0.00061 -0.07181 -0.07166 -0.14634 -0.61453 D12 1.63149 -0.00062 -0.04685 -0.05958 -0.10625 1.52523 D13 1.63149 -0.00062 -0.04685 -0.05958 -0.10625 1.52523 D14 -0.46818 -0.00061 -0.07181 -0.07166 -0.14634 -0.61453 D15 -2.44686 -0.00245 -0.06629 -0.06622 -0.13325 -2.58010 D16 -0.93061 0.00007 0.05241 0.05106 0.10351 -0.82710 D17 -2.99227 0.00224 0.05168 0.06461 0.11602 -2.87625 D18 1.22345 0.00079 0.05587 0.04286 0.09823 1.32168 D19 2.22339 -0.00029 0.01860 0.04889 0.06762 2.29101 D20 0.16173 0.00188 0.01787 0.06244 0.08014 0.24186 D21 -1.90573 0.00043 0.02206 0.04068 0.06234 -1.84339 D22 1.05450 -0.00121 -0.02312 -0.07817 -0.10142 0.95309 D23 3.04848 0.00003 -0.02395 -0.06280 -0.08635 2.96213 D24 -1.12845 -0.00067 -0.03114 -0.05818 -0.08899 -1.21744 D25 -3.04573 -0.00174 -0.01510 -0.09815 -0.11384 3.12361 D26 -1.05175 -0.00051 -0.01593 -0.08279 -0.09878 -1.15053 D27 1.05450 -0.00121 -0.02312 -0.07817 -0.10142 0.95309 D28 -1.05175 -0.00051 -0.01593 -0.08279 -0.09878 -1.15053 D29 0.94222 0.00072 -0.01675 -0.06743 -0.08371 0.85851 D30 3.04848 0.00003 -0.02395 -0.06280 -0.08635 2.96213 D31 -1.90573 0.00043 0.02206 0.04068 0.06234 -1.84339 D32 1.22345 0.00079 0.05587 0.04286 0.09823 1.32168 D33 2.22339 -0.00029 0.01860 0.04889 0.06762 2.29101 D34 -0.93061 0.00007 0.05241 0.05106 0.10351 -0.82710 D35 0.16173 0.00188 0.01787 0.06244 0.08014 0.24186 D36 -2.99227 0.00224 0.05168 0.06461 0.11602 -2.87625 D37 -1.16669 -0.00068 -0.01745 0.00229 -0.01282 -1.17951 D38 -0.02610 0.00047 -0.03370 0.00109 -0.03442 -0.06052 D39 -3.08907 -0.00102 -0.02867 -0.02240 -0.05169 -3.14077 D40 1.96193 -0.00029 0.01763 0.00468 0.02454 1.98647 D41 3.10252 0.00087 0.00138 0.00348 0.00293 3.10546 D42 0.03955 -0.00063 0.00640 -0.02001 -0.01434 0.02521 D43 0.20543 0.00086 0.02193 0.02712 0.04203 0.24745 D44 -1.20760 0.00079 0.05595 0.03237 0.08558 -1.12202 D45 1.86077 0.00202 0.05033 0.05355 0.10039 1.96115 Item Value Threshold Converged? Maximum Force 0.009073 0.000450 NO RMS Force 0.002140 0.000300 NO Maximum Displacement 0.270188 0.001800 NO RMS Displacement 0.070461 0.001200 NO Predicted change in Energy=-5.132597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303775 0.385299 0.198171 2 1 0 -0.472512 0.432836 1.256139 3 1 0 0.699221 0.517687 -0.140229 4 6 0 -1.273782 0.107874 -0.653608 5 1 0 -2.272441 -0.054792 -0.287217 6 6 0 -1.110584 0.022734 -2.156749 7 1 0 -0.560015 0.875072 -2.534761 8 1 0 -2.090611 0.050304 -2.617554 9 6 0 -0.411322 -1.280139 -2.651202 10 1 0 -0.951238 -2.132477 -2.258125 11 1 0 -0.519097 -1.307709 -3.728782 12 6 0 1.060252 -1.365279 -2.304019 13 1 0 1.738575 -1.202613 -3.123434 14 6 0 1.539981 -1.642704 -1.105562 15 1 0 0.886604 -1.775092 -0.272728 16 1 0 2.593690 -1.690241 -0.911992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072394 0.000000 3 H 1.066790 1.824829 0.000000 4 C 1.320381 2.096371 2.079482 0.000000 5 H 2.074832 2.420635 3.029870 1.076114 0.000000 6 C 2.515560 3.496159 2.754401 1.514369 2.202515 7 H 2.788271 3.817611 2.728953 2.153321 2.974643 8 H 3.351613 4.215456 3.760153 2.127817 2.339781 9 C 3.302147 4.266771 3.281839 2.580852 3.248640 10 H 3.576561 4.377221 3.772647 2.774469 3.153859 11 H 4.281775 5.280256 4.206434 3.468446 4.060589 12 C 3.344555 4.272858 2.891003 3.215859 4.109953 13 H 4.210192 5.171485 3.597110 4.109953 5.044786 14 C 3.035120 3.733045 2.511182 3.344555 4.210192 15 H 2.511182 3.009913 2.304236 2.891003 3.597110 16 H 3.733045 4.313912 3.009913 4.272858 5.171485 6 7 8 9 10 6 C 0.000000 7 H 1.082820 0.000000 8 H 1.083307 1.740638 0.000000 9 C 1.559143 2.163470 2.142714 0.000000 10 H 2.163470 3.045477 2.488352 1.082820 0.000000 11 H 2.142714 2.488352 2.355565 1.083307 1.740638 12 C 2.580852 2.774469 3.468446 1.514369 2.153321 13 H 3.248640 3.153859 4.060589 2.202515 2.974643 14 C 3.302147 3.576561 4.281775 2.515560 2.788271 15 H 3.281839 3.772647 4.206434 2.754401 2.728953 16 H 4.266771 4.377221 5.280256 3.496159 3.817611 11 12 13 14 15 11 H 0.000000 12 C 2.127817 0.000000 13 H 2.339781 1.076114 0.000000 14 C 3.351613 1.320381 2.074832 0.000000 15 H 3.760153 2.079482 3.029870 1.066790 0.000000 16 H 4.215456 2.096371 2.420635 1.072394 1.824829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136431 1.511415 1.219061 2 1 0 -0.273587 2.139535 1.985468 3 1 0 0.849638 0.778133 1.521838 4 6 0 -0.265518 1.585856 -0.036448 5 1 0 -1.010534 2.311123 -0.313867 6 6 0 0.265518 0.732961 -1.169534 7 1 0 1.348016 0.708227 -1.160309 8 1 0 -0.032127 1.177344 -2.111599 9 6 0 -0.265518 -0.732961 -1.169534 10 1 0 -1.348016 -0.708227 -1.160309 11 1 0 0.032127 -1.177344 -2.111599 12 6 0 0.265518 -1.585856 -0.036448 13 1 0 1.010534 -2.311123 -0.313867 14 6 0 -0.136431 -1.511415 1.219061 15 1 0 -0.849638 -0.778133 1.521838 16 1 0 0.273587 -2.139535 1.985468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8534623 3.0767887 2.0526604 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3311009610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.680222781 A.U. after 11 cycles Convg = 0.6023D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007603824 -0.000587523 -0.003244679 2 1 -0.000887078 0.000464527 0.000957225 3 1 0.001823159 0.006534257 0.001305565 4 6 0.001057667 0.003757868 0.002972537 5 1 0.000631497 -0.001263527 0.000986065 6 6 0.001510219 -0.000014522 -0.002180234 7 1 0.001330193 0.000802241 0.001420921 8 1 -0.001114584 0.001213116 0.000082642 9 6 -0.002558950 0.000014522 0.000697104 10 1 0.000896259 -0.000802241 0.001727758 11 1 0.000449444 -0.001213116 -0.001023292 12 6 0.002449979 -0.003757868 0.001988023 13 1 0.000719172 0.001263527 0.000924069 14 6 -0.000524504 0.000587523 -0.008250514 15 1 0.000623179 -0.006534257 0.002154079 16 1 0.001198173 -0.000464527 -0.000517270 ------------------------------------------------------------------- Cartesian Forces: Max 0.008250514 RMS 0.002578486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005001467 RMS 0.001287963 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.25D+00 RLast= 7.42D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.970 Quartic linear search produced a step of 1.34726. Iteration 1 RMS(Cart)= 0.08324177 RMS(Int)= 0.03249836 Iteration 2 RMS(Cart)= 0.02734807 RMS(Int)= 0.00383470 Iteration 3 RMS(Cart)= 0.00200927 RMS(Int)= 0.00318365 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00318365 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00318365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02653 0.00110 0.00519 0.00000 0.00519 2.03172 R2 2.01594 0.00326 0.02103 0.00000 0.02456 2.04050 R3 2.49516 -0.00500 0.00342 0.00000 0.00325 2.49840 R4 4.74545 0.00458 0.43148 0.00000 0.43132 5.17677 R5 4.74545 0.00458 0.43148 0.00000 0.43132 5.17677 R6 2.03356 -0.00006 0.00089 0.00000 0.00089 2.03445 R7 2.86174 0.00092 -0.00096 0.00000 -0.00200 2.85974 R8 2.04623 0.00081 0.00206 0.00000 0.00206 2.04830 R9 2.04715 0.00100 0.00511 0.00000 0.00511 2.05227 R10 2.94635 0.00232 -0.03467 0.00000 -0.03674 2.90961 R11 2.04623 0.00081 0.00206 0.00000 0.00206 2.04830 R12 2.04715 0.00100 0.00511 0.00000 0.00511 2.05227 R13 2.86174 0.00092 -0.00096 0.00000 -0.00200 2.85974 R14 2.03356 -0.00006 0.00089 0.00000 0.00089 2.03445 R15 2.49516 -0.00500 0.00342 0.00000 0.00325 2.49840 R16 2.01594 0.00326 0.02103 0.00000 0.02456 2.04050 R17 2.02653 0.00110 0.00519 0.00000 0.00519 2.03172 A1 2.04360 0.00021 0.00656 0.00000 0.00424 2.04784 A2 2.12957 -0.00053 -0.04109 0.00000 -0.04107 2.08850 A3 1.87310 0.00014 0.06980 0.00000 0.07537 1.94847 A4 2.10848 0.00037 0.03584 0.00000 0.03767 2.14616 A5 1.16102 0.00083 -0.00329 0.00000 -0.00430 1.15672 A6 1.61733 0.00013 -0.02893 0.00000 -0.03135 1.58598 A7 1.90706 -0.00095 -0.03435 0.00000 -0.04104 1.86602 A8 2.08735 -0.00083 -0.02043 0.00000 -0.02060 2.06675 A9 2.18091 -0.00028 0.02784 0.00000 0.02667 2.20758 A10 2.01469 0.00112 -0.00763 0.00000 -0.00795 2.00674 A11 1.93591 -0.00062 -0.00576 0.00000 -0.00387 1.93203 A12 1.90000 -0.00091 -0.01135 0.00000 -0.00920 1.89080 A13 1.99335 0.00004 -0.02831 0.00000 -0.03357 1.95978 A14 1.86654 0.00019 -0.00525 0.00000 -0.00688 1.85966 A15 1.89549 0.00065 0.01428 0.00000 0.01440 1.90989 A16 1.86722 0.00069 0.03953 0.00000 0.04155 1.90877 A17 1.89549 0.00065 0.01428 0.00000 0.01440 1.90989 A18 1.86722 0.00069 0.03953 0.00000 0.04155 1.90877 A19 1.99335 0.00004 -0.02831 0.00000 -0.03357 1.95978 A20 1.86654 0.00019 -0.00525 0.00000 -0.00688 1.85966 A21 1.93591 -0.00062 -0.00576 0.00000 -0.00387 1.93203 A22 1.90000 -0.00091 -0.01135 0.00000 -0.00920 1.89080 A23 2.01469 0.00112 -0.00763 0.00000 -0.00795 2.00674 A24 2.18091 -0.00028 0.02784 0.00000 0.02667 2.20758 A25 2.08735 -0.00083 -0.02043 0.00000 -0.02060 2.06675 A26 1.61733 0.00013 -0.02893 0.00000 -0.03135 1.58598 A27 1.16102 0.00083 -0.00329 0.00000 -0.00430 1.15672 A28 1.87310 0.00014 0.06980 0.00000 0.07537 1.94847 A29 2.10848 0.00037 0.03584 0.00000 0.03767 2.14616 A30 2.12957 -0.00053 -0.04109 0.00000 -0.04107 2.08850 A31 2.04360 0.00021 0.00656 0.00000 0.00424 2.04784 A32 1.90706 -0.00095 -0.03435 0.00000 -0.04104 1.86602 D1 1.96115 0.00069 0.13525 0.00000 0.12900 2.09015 D2 -1.12202 -0.00031 0.11530 0.00000 0.11081 -1.01121 D3 0.24745 0.00023 0.05662 0.00000 0.04366 0.29111 D4 0.02521 -0.00044 -0.01932 0.00000 -0.02066 0.00455 D5 -3.14077 0.00013 -0.06965 0.00000 -0.06997 3.07245 D6 3.10546 0.00064 0.00395 0.00000 -0.00045 3.10501 D7 -0.06052 0.00121 -0.04637 0.00000 -0.04976 -0.11028 D8 1.98647 -0.00034 0.03306 0.00000 0.03676 2.02323 D9 -1.17951 0.00022 -0.01727 0.00000 -0.01254 -1.19205 D10 -2.58010 -0.00051 -0.17952 0.00000 -0.18019 -2.76029 D11 -0.61453 -0.00019 -0.19716 0.00000 -0.20111 -0.81563 D12 1.52523 -0.00002 -0.14315 0.00000 -0.14178 1.38345 D13 1.52523 -0.00002 -0.14315 0.00000 -0.14178 1.38345 D14 -0.61453 -0.00019 -0.19716 0.00000 -0.20111 -0.81563 D15 -2.58010 -0.00051 -0.17952 0.00000 -0.18019 -2.76029 D16 -0.82710 -0.00005 0.13945 0.00000 0.13918 -0.68792 D17 -2.87625 0.00062 0.15631 0.00000 0.15523 -2.72102 D18 1.32168 0.00036 0.13234 0.00000 0.13061 1.45229 D19 2.29101 0.00047 0.09110 0.00000 0.09116 2.38218 D20 0.24186 0.00115 0.10797 0.00000 0.10721 0.34908 D21 -1.84339 0.00088 0.08399 0.00000 0.08259 -1.76080 D22 0.95309 -0.00106 -0.13663 0.00000 -0.13743 0.81565 D23 2.96213 -0.00016 -0.11633 0.00000 -0.11546 2.84667 D24 -1.21744 -0.00079 -0.11989 0.00000 -0.11958 -1.33702 D25 3.12361 -0.00134 -0.15338 0.00000 -0.15528 2.96833 D26 -1.15053 -0.00043 -0.13308 0.00000 -0.13331 -1.28384 D27 0.95309 -0.00106 -0.13663 0.00000 -0.13743 0.81565 D28 -1.15053 -0.00043 -0.13308 0.00000 -0.13331 -1.28384 D29 0.85851 0.00047 -0.11277 0.00000 -0.11134 0.74718 D30 2.96213 -0.00016 -0.11633 0.00000 -0.11546 2.84667 D31 -1.84339 0.00088 0.08399 0.00000 0.08259 -1.76080 D32 1.32168 0.00036 0.13234 0.00000 0.13061 1.45229 D33 2.29101 0.00047 0.09110 0.00000 0.09116 2.38218 D34 -0.82710 -0.00005 0.13945 0.00000 0.13918 -0.68792 D35 0.24186 0.00115 0.10797 0.00000 0.10721 0.34908 D36 -2.87625 0.00062 0.15631 0.00000 0.15523 -2.72102 D37 -1.17951 0.00022 -0.01727 0.00000 -0.01254 -1.19205 D38 -0.06052 0.00121 -0.04637 0.00000 -0.04976 -0.11028 D39 -3.14077 0.00013 -0.06965 0.00000 -0.06997 3.07245 D40 1.98647 -0.00034 0.03306 0.00000 0.03676 2.02323 D41 3.10546 0.00064 0.00395 0.00000 -0.00045 3.10501 D42 0.02521 -0.00044 -0.01932 0.00000 -0.02066 0.00455 D43 0.24745 0.00023 0.05662 0.00000 0.04366 0.29111 D44 -1.12202 -0.00031 0.11530 0.00000 0.11081 -1.01121 D45 1.96115 0.00069 0.13525 0.00000 0.12900 2.09015 Item Value Threshold Converged? Maximum Force 0.005001 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.374732 0.001800 NO RMS Displacement 0.096376 0.001200 NO Predicted change in Energy=-2.121662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382359 0.429516 0.237212 2 1 0 -0.670811 0.498239 1.270654 3 1 0 0.656457 0.603941 -0.000228 4 6 0 -1.282347 0.097541 -0.672601 5 1 0 -2.291500 -0.092696 -0.349401 6 6 0 -1.068636 0.037047 -2.169524 7 1 0 -0.446347 0.860206 -2.501230 8 1 0 -2.031041 0.160684 -2.657288 9 6 0 -0.437349 -1.294451 -2.615911 10 1 0 -0.957513 -2.117610 -2.139780 11 1 0 -0.576416 -1.418089 -3.685863 12 6 0 1.045200 -1.354946 -2.318426 13 1 0 1.686301 -1.164708 -3.162131 14 6 0 1.602984 -1.686921 -1.166638 15 1 0 1.032852 -1.861345 -0.266380 16 1 0 2.673474 -1.755643 -1.094113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075142 0.000000 3 H 1.079787 1.840640 0.000000 4 C 1.322099 2.076241 2.113643 0.000000 5 H 2.064374 2.366519 3.049209 1.076586 0.000000 6 C 2.533256 3.493678 2.828985 1.513311 2.196606 7 H 2.772841 3.795854 2.745333 2.150450 2.990481 8 H 3.341938 4.170479 3.805139 2.122148 2.336318 9 C 3.333976 4.286447 3.412052 2.535374 3.165306 10 H 3.531111 4.307659 3.819610 2.676757 3.014176 11 H 4.340717 5.314912 4.380923 3.446045 3.978713 12 C 3.428340 4.388677 3.059804 3.199365 4.074789 13 H 4.286775 5.288757 3.766474 4.074789 4.988343 14 C 3.223615 3.985657 2.739430 3.428340 4.286775 15 H 2.739430 3.291288 2.508016 3.059804 3.766474 16 H 3.985657 4.675077 3.291288 4.388677 5.288757 6 7 8 9 10 6 C 0.000000 7 H 1.083911 0.000000 8 H 1.086013 1.739235 0.000000 9 C 1.539699 2.157726 2.158468 0.000000 10 H 2.157726 3.042914 2.571168 1.083911 0.000000 11 H 2.158468 2.571168 2.380426 1.086013 1.739235 12 C 2.535374 2.676757 3.446045 1.513311 2.150450 13 H 3.165306 3.014176 3.978713 2.196606 2.990481 14 C 3.333976 3.531111 4.340717 2.533256 2.772841 15 H 3.412052 3.819610 4.380923 2.828985 2.745333 16 H 4.286447 4.307659 5.314912 3.493678 3.795854 11 12 13 14 15 11 H 0.000000 12 C 2.122148 0.000000 13 H 2.336318 1.076586 0.000000 14 C 3.341938 1.322099 2.064374 0.000000 15 H 3.805139 2.113643 3.049209 1.079787 0.000000 16 H 4.170479 2.076241 2.366519 1.075142 1.840640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098497 1.608795 1.209949 2 1 0 -0.353986 2.310580 1.887213 3 1 0 0.837065 0.933733 1.615841 4 6 0 -0.292426 1.572728 -0.052519 5 1 0 -1.058944 2.258214 -0.371261 6 6 0 0.292426 0.712148 -1.151364 7 1 0 1.371406 0.658844 -1.062922 8 1 0 0.083308 1.187294 -2.105267 9 6 0 -0.292426 -0.712148 -1.151364 10 1 0 -1.371406 -0.658844 -1.062922 11 1 0 -0.083308 -1.187294 -2.105267 12 6 0 0.292426 -1.572728 -0.052519 13 1 0 1.058944 -2.258214 -0.371261 14 6 0 -0.098497 -1.608795 1.209949 15 1 0 -0.837065 -0.933733 1.615841 16 1 0 0.353986 -2.310580 1.887213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9142820 2.9342650 2.0111431 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2461623238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.682910485 A.U. after 12 cycles Convg = 0.4033D-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 -0.002539733 -0.002629296 -0.003625285 2 1 0.003297070 -0.001204232 0.000439133 3 1 -0.007617596 0.003832868 0.000556960 4 6 0.001172650 0.010518540 0.004083899 5 1 0.000450964 -0.001781300 0.000428817 6 6 -0.002423363 0.005871189 0.000877798 7 1 0.001254449 -0.000504891 0.001241814 8 1 0.000536808 -0.001276146 0.000146699 9 6 0.001635384 -0.005871189 -0.001992170 10 1 0.000752643 0.000504891 0.001596644 11 1 -0.000040627 0.001276146 0.000555007 12 6 0.003459454 -0.010518540 0.002466885 13 1 0.000253971 0.001781300 0.000568112 14 6 -0.002571374 0.002629296 -0.003602911 15 1 0.003064306 -0.003832868 -0.006996285 16 1 -0.000685005 0.001204232 0.003254885 ------------------------------------------------------------------- Cartesian Forces: Max 0.010518540 RMS 0.003480451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007685471 RMS 0.001878298 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Eigenvalues --- 0.00403 0.01069 0.01090 0.01584 0.01782 Eigenvalues --- 0.02411 0.02934 0.03616 0.04287 0.04490 Eigenvalues --- 0.04596 0.04989 0.05259 0.06429 0.08384 Eigenvalues --- 0.09147 0.09565 0.10588 0.11342 0.11377 Eigenvalues --- 0.13640 0.14565 0.15156 0.15979 0.16037 Eigenvalues --- 0.16950 0.18260 0.26189 0.27923 0.27956 Eigenvalues --- 0.33775 0.36909 0.37204 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37235 0.39591 Eigenvalues --- 0.50608 0.745681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78188495D-03. Quartic linear search produced a step of -0.07649. Iteration 1 RMS(Cart)= 0.02969952 RMS(Int)= 0.00055286 Iteration 2 RMS(Cart)= 0.00054175 RMS(Int)= 0.00032104 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00032104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 -0.00054 -0.00040 -0.00124 -0.00164 2.03009 R2 2.04050 -0.00531 -0.00188 -0.01384 -0.01617 2.02434 R3 2.49840 -0.00729 -0.00025 -0.00585 -0.00623 2.49218 R4 5.17677 0.00342 -0.03299 0.14198 0.10906 5.28583 R5 5.17677 0.00342 -0.03299 0.14198 0.10906 5.28583 R6 2.03445 0.00002 -0.00007 0.00031 0.00025 2.03470 R7 2.85974 -0.00005 0.00015 0.00396 0.00441 2.86415 R8 2.04830 -0.00004 -0.00016 -0.00055 -0.00071 2.04759 R9 2.05227 -0.00069 -0.00039 -0.00159 -0.00198 2.05029 R10 2.90961 0.00769 0.00281 0.01713 0.01992 2.92953 R11 2.04830 -0.00004 -0.00016 -0.00055 -0.00071 2.04759 R12 2.05227 -0.00069 -0.00039 -0.00159 -0.00198 2.05029 R13 2.85974 -0.00005 0.00015 0.00396 0.00441 2.86415 R14 2.03445 0.00002 -0.00007 0.00031 0.00025 2.03470 R15 2.49840 -0.00729 -0.00025 -0.00585 -0.00623 2.49218 R16 2.04050 -0.00531 -0.00188 -0.01384 -0.01617 2.02434 R17 2.03172 -0.00054 -0.00040 -0.00124 -0.00164 2.03009 A1 2.04784 -0.00190 -0.00032 -0.00227 -0.00239 2.04545 A2 2.08850 0.00133 0.00314 0.01674 0.02002 2.10851 A3 1.94847 -0.00077 -0.00576 0.00262 -0.00368 1.94478 A4 2.14616 0.00057 -0.00288 -0.01344 -0.01700 2.12916 A5 1.15672 -0.00021 0.00033 0.01207 0.01270 1.16942 A6 1.58598 0.00073 0.00240 0.00226 0.00473 1.59071 A7 1.86602 0.00077 0.00314 -0.00604 -0.00319 1.86283 A8 2.06675 0.00016 0.00158 0.00211 0.00303 2.06978 A9 2.20758 -0.00081 -0.00204 -0.00372 -0.00623 2.20135 A10 2.00674 0.00076 0.00061 0.00536 0.00531 2.01205 A11 1.93203 -0.00004 0.00030 -0.00405 -0.00352 1.92851 A12 1.89080 0.00016 0.00070 0.00029 0.00070 1.89150 A13 1.95978 -0.00016 0.00257 -0.00120 0.00139 1.96117 A14 1.85966 0.00084 0.00053 0.01010 0.01068 1.87034 A15 1.90989 -0.00005 -0.00110 -0.00154 -0.00286 1.90703 A16 1.90877 -0.00071 -0.00318 -0.00299 -0.00592 1.90285 A17 1.90989 -0.00005 -0.00110 -0.00154 -0.00286 1.90703 A18 1.90877 -0.00071 -0.00318 -0.00299 -0.00592 1.90285 A19 1.95978 -0.00016 0.00257 -0.00120 0.00139 1.96117 A20 1.85966 0.00084 0.00053 0.01010 0.01068 1.87034 A21 1.93203 -0.00004 0.00030 -0.00405 -0.00352 1.92851 A22 1.89080 0.00016 0.00070 0.00029 0.00070 1.89150 A23 2.00674 0.00076 0.00061 0.00536 0.00531 2.01205 A24 2.20758 -0.00081 -0.00204 -0.00372 -0.00623 2.20135 A25 2.06675 0.00016 0.00158 0.00211 0.00303 2.06978 A26 1.58598 0.00073 0.00240 0.00226 0.00473 1.59071 A27 1.15672 -0.00021 0.00033 0.01207 0.01270 1.16942 A28 1.94847 -0.00077 -0.00576 0.00262 -0.00368 1.94478 A29 2.14616 0.00057 -0.00288 -0.01344 -0.01700 2.12916 A30 2.08850 0.00133 0.00314 0.01674 0.02002 2.10851 A31 2.04784 -0.00190 -0.00032 -0.00227 -0.00239 2.04545 A32 1.86602 0.00077 0.00314 -0.00604 -0.00319 1.86283 D1 2.09015 -0.00148 -0.00987 -0.00345 -0.01309 2.07706 D2 -1.01121 -0.00156 -0.00848 -0.03360 -0.04150 -1.05271 D3 0.29111 -0.00111 -0.00334 -0.01244 -0.01499 0.27612 D4 0.00455 -0.00010 0.00158 -0.03068 -0.02922 -0.02467 D5 3.07245 0.00196 0.00535 0.03467 0.03990 3.11235 D6 3.10501 -0.00008 0.00003 -0.00029 -0.00033 3.10467 D7 -0.11028 0.00197 0.00381 0.06506 0.06878 -0.04149 D8 2.02323 -0.00016 -0.00281 -0.02126 -0.02449 1.99874 D9 -1.19205 0.00189 0.00096 0.04409 0.04462 -1.14743 D10 -2.76029 0.00242 0.01378 0.00808 0.02180 -2.73850 D11 -0.81563 0.00048 0.01538 0.00777 0.02349 -0.79214 D12 1.38345 0.00080 0.01084 -0.01229 -0.00170 1.38175 D13 1.38345 0.00080 0.01084 -0.01229 -0.00170 1.38175 D14 -0.81563 0.00048 0.01538 0.00777 0.02349 -0.79214 D15 -2.76029 0.00242 0.01378 0.00808 0.02180 -2.73850 D16 -0.68792 -0.00052 -0.01065 0.01408 0.00318 -0.68474 D17 -2.72102 -0.00160 -0.01187 0.00399 -0.00814 -2.72916 D18 1.45229 -0.00072 -0.00999 0.00828 -0.00208 1.45021 D19 2.38218 0.00145 -0.00697 0.07738 0.07024 2.45241 D20 0.34908 0.00037 -0.00820 0.06729 0.05892 0.40799 D21 -1.76080 0.00125 -0.00632 0.07158 0.06497 -1.69582 D22 0.81565 -0.00076 0.01051 -0.07075 -0.06046 0.75520 D23 2.84667 -0.00018 0.00883 -0.06117 -0.05260 2.79407 D24 -1.33702 -0.00056 0.00915 -0.06361 -0.05484 -1.39187 D25 2.96833 -0.00095 0.01188 -0.07789 -0.06607 2.90226 D26 -1.28384 -0.00037 0.01020 -0.06831 -0.05822 -1.34206 D27 0.81565 -0.00076 0.01051 -0.07075 -0.06046 0.75520 D28 -1.28384 -0.00037 0.01020 -0.06831 -0.05822 -1.34206 D29 0.74718 0.00021 0.00852 -0.05874 -0.05036 0.69681 D30 2.84667 -0.00018 0.00883 -0.06117 -0.05260 2.79407 D31 -1.76080 0.00125 -0.00632 0.07158 0.06497 -1.69582 D32 1.45229 -0.00072 -0.00999 0.00828 -0.00208 1.45021 D33 2.38218 0.00145 -0.00697 0.07738 0.07024 2.45241 D34 -0.68792 -0.00052 -0.01065 0.01408 0.00318 -0.68474 D35 0.34908 0.00037 -0.00820 0.06729 0.05892 0.40799 D36 -2.72102 -0.00160 -0.01187 0.00399 -0.00814 -2.72916 D37 -1.19205 0.00189 0.00096 0.04409 0.04462 -1.14743 D38 -0.11028 0.00197 0.00381 0.06506 0.06878 -0.04149 D39 3.07245 0.00196 0.00535 0.03467 0.03990 3.11235 D40 2.02323 -0.00016 -0.00281 -0.02126 -0.02449 1.99874 D41 3.10501 -0.00008 0.00003 -0.00029 -0.00033 3.10467 D42 0.00455 -0.00010 0.00158 -0.03068 -0.02922 -0.02467 D43 0.29111 -0.00111 -0.00334 -0.01244 -0.01499 0.27612 D44 -1.01121 -0.00156 -0.00848 -0.03360 -0.04150 -1.05271 D45 2.09015 -0.00148 -0.00987 -0.00345 -0.01309 2.07706 Item Value Threshold Converged? Maximum Force 0.007685 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.102996 0.001800 NO RMS Displacement 0.029726 0.001200 NO Predicted change in Energy=-1.589293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410126 0.431714 0.248370 2 1 0 -0.687199 0.483143 1.285025 3 1 0 0.613941 0.630527 0.004860 4 6 0 -1.300312 0.122339 -0.674182 5 1 0 -2.307122 -0.100655 -0.364461 6 6 0 -1.051524 0.050353 -2.167532 7 1 0 -0.395349 0.853232 -2.481964 8 1 0 -1.997861 0.191353 -2.679112 9 6 0 -0.441175 -1.307757 -2.599114 10 1 0 -0.956349 -2.110637 -2.085277 11 1 0 -0.608051 -1.448758 -3.661856 12 6 0 1.049699 -1.379744 -2.335891 13 1 0 1.677309 -1.156749 -3.181879 14 6 0 1.622761 -1.689119 -1.189098 15 1 0 1.051821 -1.887932 -0.304768 16 1 0 2.692486 -1.740547 -1.104773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074275 0.000000 3 H 1.071233 1.831260 0.000000 4 C 1.318805 2.084365 2.093733 0.000000 5 H 2.063388 2.384486 3.033749 1.076716 0.000000 6 C 2.528520 3.498599 2.798153 1.515643 2.202361 7 H 2.762720 3.796360 2.693057 2.149707 3.008088 8 H 3.338986 4.185375 3.770688 2.123931 2.353406 9 C 3.336898 4.284202 3.413341 2.547284 3.151591 10 H 3.493968 4.261346 3.787936 2.663772 2.970828 11 H 4.343411 5.311322 4.388792 3.445833 3.946775 12 C 3.477194 4.426985 3.116117 3.246549 4.097663 13 H 4.318242 5.313509 3.805314 4.097663 4.992882 14 C 3.270608 4.021930 2.797143 3.477194 4.318242 15 H 2.797143 3.342697 2.574926 3.116117 3.805314 16 H 4.021930 4.698745 3.342697 4.426985 5.313509 6 7 8 9 10 6 C 0.000000 7 H 1.083535 0.000000 8 H 1.084965 1.744992 0.000000 9 C 1.550242 2.164648 2.162638 0.000000 10 H 2.164648 3.042466 2.595486 1.083535 0.000000 11 H 2.162638 2.595486 2.363752 1.084965 1.744992 12 C 2.547284 2.663772 3.445833 1.515643 2.149707 13 H 3.151591 2.970828 3.946775 2.202361 3.008088 14 C 3.336898 3.493968 4.343411 2.528520 2.762720 15 H 3.413341 3.787936 4.388792 2.798153 2.693057 16 H 4.284202 4.261346 5.311322 3.498599 3.796360 11 12 13 14 15 11 H 0.000000 12 C 2.123931 0.000000 13 H 2.353406 1.076716 0.000000 14 C 3.338986 1.318805 2.063388 0.000000 15 H 3.770688 2.093733 3.033749 1.071233 0.000000 16 H 4.185375 2.084365 2.384486 1.074275 1.831260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061526 1.634146 1.204567 2 1 0 -0.408903 2.313515 1.891024 3 1 0 0.822562 0.990431 1.596987 4 6 0 -0.301646 1.595002 -0.062643 5 1 0 -1.096615 2.242689 -0.391039 6 6 0 0.301646 0.714019 -1.138320 7 1 0 1.376260 0.648120 -1.016209 8 1 0 0.116718 1.176098 -2.102391 9 6 0 -0.301646 -0.714019 -1.138320 10 1 0 -1.376260 -0.648120 -1.016209 11 1 0 -0.116718 -1.176098 -2.102391 12 6 0 0.301646 -1.595002 -0.062643 13 1 0 1.096615 -2.242689 -0.391039 14 6 0 -0.061526 -1.634146 1.204567 15 1 0 -0.822562 -0.990431 1.596987 16 1 0 0.408903 -2.313515 1.891024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9664265 2.8657757 1.9903208 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8053356471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.684978919 A.U. after 10 cycles Convg = 0.7110D-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 -0.003735959 0.000869340 -0.002582590 2 1 0.001677870 -0.001415951 0.000256218 3 1 -0.000269810 0.003625830 0.000382123 4 6 -0.000249672 0.002029489 0.002108876 5 1 -0.000025920 -0.000440362 -0.000411062 6 6 -0.000720064 0.004095236 0.001918537 7 1 0.000554934 -0.000241339 0.000370301 8 1 0.000357984 -0.000450157 -0.000337825 9 6 0.002048835 -0.004095236 -0.000039370 10 1 0.000164145 0.000241339 0.000646631 11 1 -0.000437833 0.000450157 0.000224902 12 6 0.002071491 -0.002029489 0.000467566 13 1 -0.000378914 0.000440362 -0.000161458 14 6 -0.001189569 -0.000869340 -0.004383159 15 1 0.000450206 -0.003625830 -0.000127005 16 1 -0.000317726 0.001415951 0.001667317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004383159 RMS 0.001714457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003931722 RMS 0.000864590 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.30D+00 RLast= 3.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00342 0.01065 0.01119 0.01627 0.01783 Eigenvalues --- 0.02087 0.02540 0.03678 0.04216 0.04265 Eigenvalues --- 0.04730 0.05032 0.05274 0.06620 0.08208 Eigenvalues --- 0.09128 0.09500 0.10543 0.11146 0.11311 Eigenvalues --- 0.13557 0.14423 0.15026 0.16000 0.16255 Eigenvalues --- 0.17101 0.18178 0.25003 0.28001 0.28220 Eigenvalues --- 0.33978 0.37190 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37346 0.41213 Eigenvalues --- 0.50672 0.727041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06028312D-03. Quartic linear search produced a step of 0.77085. Iteration 1 RMS(Cart)= 0.05054953 RMS(Int)= 0.00632159 Iteration 2 RMS(Cart)= 0.00588966 RMS(Int)= 0.00062313 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00062310 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00025 -0.00126 -0.00031 -0.00157 2.02851 R2 2.02434 0.00054 -0.01246 0.01089 -0.00216 2.02218 R3 2.49218 -0.00300 -0.00480 -0.00093 -0.00600 2.48618 R4 5.28583 0.00226 0.08407 0.16041 0.24465 5.53048 R5 5.28583 0.00226 0.08407 0.16041 0.24465 5.53048 R6 2.03470 0.00000 0.00019 0.00035 0.00054 2.03524 R7 2.86415 -0.00089 0.00340 -0.00583 -0.00194 2.86221 R8 2.04759 0.00005 -0.00055 0.00039 -0.00016 2.04743 R9 2.05029 -0.00021 -0.00153 0.00035 -0.00117 2.04911 R10 2.92953 0.00393 0.01536 0.00699 0.02201 2.95154 R11 2.04759 0.00005 -0.00055 0.00039 -0.00016 2.04743 R12 2.05029 -0.00021 -0.00153 0.00035 -0.00117 2.04911 R13 2.86415 -0.00089 0.00340 -0.00583 -0.00194 2.86221 R14 2.03470 0.00000 0.00019 0.00035 0.00054 2.03524 R15 2.49218 -0.00300 -0.00480 -0.00093 -0.00600 2.48618 R16 2.02434 0.00054 -0.01246 0.01089 -0.00216 2.02218 R17 2.03009 -0.00025 -0.00126 -0.00031 -0.00157 2.02851 A1 2.04545 -0.00104 -0.00184 -0.00397 -0.00558 2.03987 A2 2.10851 0.00042 0.01543 -0.00064 0.01512 2.12363 A3 1.94478 -0.00112 -0.00284 0.00041 -0.00276 1.94203 A4 2.12916 0.00062 -0.01310 0.00450 -0.00948 2.11968 A5 1.16942 0.00057 0.00979 0.00931 0.01980 1.18922 A6 1.59071 0.00021 0.00365 -0.01630 -0.01333 1.57739 A7 1.86283 -0.00053 -0.00246 -0.01471 -0.01810 1.84473 A8 2.06978 0.00097 0.00234 0.00993 0.01143 2.08120 A9 2.20135 -0.00099 -0.00480 -0.00809 -0.01337 2.18798 A10 2.01205 0.00003 0.00409 -0.00189 0.00143 2.01349 A11 1.92851 0.00032 -0.00271 0.00472 0.00293 1.93144 A12 1.89150 -0.00007 0.00054 0.00401 0.00428 1.89578 A13 1.96117 0.00011 0.00107 -0.00940 -0.00955 1.95162 A14 1.87034 0.00029 0.00823 0.00044 0.00850 1.87884 A15 1.90703 -0.00014 -0.00220 0.00070 -0.00192 1.90511 A16 1.90285 -0.00052 -0.00456 -0.00007 -0.00352 1.89933 A17 1.90703 -0.00014 -0.00220 0.00070 -0.00192 1.90511 A18 1.90285 -0.00052 -0.00456 -0.00007 -0.00352 1.89933 A19 1.96117 0.00011 0.00107 -0.00940 -0.00955 1.95162 A20 1.87034 0.00029 0.00823 0.00044 0.00850 1.87884 A21 1.92851 0.00032 -0.00271 0.00472 0.00293 1.93144 A22 1.89150 -0.00007 0.00054 0.00401 0.00428 1.89578 A23 2.01205 0.00003 0.00409 -0.00189 0.00143 2.01349 A24 2.20135 -0.00099 -0.00480 -0.00809 -0.01337 2.18798 A25 2.06978 0.00097 0.00234 0.00993 0.01143 2.08120 A26 1.59071 0.00021 0.00365 -0.01630 -0.01333 1.57739 A27 1.16942 0.00057 0.00979 0.00931 0.01980 1.18922 A28 1.94478 -0.00112 -0.00284 0.00041 -0.00276 1.94203 A29 2.12916 0.00062 -0.01310 0.00450 -0.00948 2.11968 A30 2.10851 0.00042 0.01543 -0.00064 0.01512 2.12363 A31 2.04545 -0.00104 -0.00184 -0.00397 -0.00558 2.03987 A32 1.86283 -0.00053 -0.00246 -0.01471 -0.01810 1.84473 D1 2.07706 -0.00083 -0.01009 0.00681 -0.00304 2.07401 D2 -1.05271 -0.00044 -0.03199 0.01828 -0.01260 -1.06531 D3 0.27612 -0.00010 -0.01156 0.00108 -0.00997 0.26615 D4 -0.02467 0.00054 -0.02252 0.02037 -0.00240 -0.02707 D5 3.11235 0.00102 0.03075 0.00740 0.03832 -3.13251 D6 3.10467 0.00012 -0.00026 0.00847 0.00747 3.11214 D7 -0.04149 0.00060 0.05302 -0.00450 0.04819 0.00670 D8 1.99874 -0.00054 -0.01888 0.00970 -0.01015 1.98859 D9 -1.14743 -0.00006 0.03440 -0.00327 0.03057 -1.11686 D10 -2.73850 0.00086 0.01680 -0.02700 -0.01037 -2.74887 D11 -0.79214 0.00019 0.01811 -0.02919 -0.01069 -0.80283 D12 1.38175 0.00062 -0.00131 -0.01848 -0.01996 1.36179 D13 1.38175 0.00062 -0.00131 -0.01848 -0.01996 1.36179 D14 -0.79214 0.00019 0.01811 -0.02919 -0.01069 -0.80283 D15 -2.73850 0.00086 0.01680 -0.02700 -0.01037 -2.74887 D16 -0.68474 -0.00007 0.00245 0.04704 0.04890 -0.63584 D17 -2.72916 -0.00057 -0.00627 0.04148 0.03435 -2.69481 D18 1.45021 0.00005 -0.00161 0.04476 0.04186 1.49206 D19 2.45241 0.00040 0.05414 0.03447 0.08824 2.54066 D20 0.40799 -0.00010 0.04541 0.02891 0.07369 0.48169 D21 -1.69582 0.00053 0.05008 0.03219 0.08120 -1.61462 D22 0.75520 -0.00058 -0.04660 -0.05981 -0.10702 0.64817 D23 2.79407 -0.00061 -0.04055 -0.05893 -0.09990 2.69416 D24 -1.39187 -0.00097 -0.04228 -0.05993 -0.10293 -1.49479 D25 2.90226 -0.00020 -0.05093 -0.05970 -0.11112 2.79114 D26 -1.34206 -0.00022 -0.04488 -0.05881 -0.10400 -1.44606 D27 0.75520 -0.00058 -0.04660 -0.05981 -0.10702 0.64817 D28 -1.34206 -0.00022 -0.04488 -0.05881 -0.10400 -1.44606 D29 0.69681 -0.00025 -0.03882 -0.05793 -0.09688 0.59993 D30 2.79407 -0.00061 -0.04055 -0.05893 -0.09990 2.69416 D31 -1.69582 0.00053 0.05008 0.03219 0.08120 -1.61462 D32 1.45021 0.00005 -0.00161 0.04476 0.04186 1.49206 D33 2.45241 0.00040 0.05414 0.03447 0.08824 2.54066 D34 -0.68474 -0.00007 0.00245 0.04704 0.04890 -0.63584 D35 0.40799 -0.00010 0.04541 0.02891 0.07369 0.48169 D36 -2.72916 -0.00057 -0.00627 0.04148 0.03435 -2.69481 D37 -1.14743 -0.00006 0.03440 -0.00327 0.03057 -1.11686 D38 -0.04149 0.00060 0.05302 -0.00450 0.04819 0.00670 D39 3.11235 0.00102 0.03075 0.00740 0.03832 -3.13251 D40 1.99874 -0.00054 -0.01888 0.00970 -0.01015 1.98859 D41 3.10467 0.00012 -0.00026 0.00847 0.00747 3.11214 D42 -0.02467 0.00054 -0.02252 0.02037 -0.00240 -0.02707 D43 0.27612 -0.00010 -0.01156 0.00108 -0.00997 0.26615 D44 -1.05271 -0.00044 -0.03199 0.01828 -0.01260 -1.06531 D45 2.07706 -0.00083 -0.01009 0.00681 -0.00304 2.07401 Item Value Threshold Converged? Maximum Force 0.003932 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.175691 0.001800 NO RMS Displacement 0.053002 0.001200 NO Predicted change in Energy=-1.104292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463432 0.451506 0.264627 2 1 0 -0.744981 0.477391 1.300165 3 1 0 0.554448 0.687796 0.034017 4 6 0 -1.326765 0.141535 -0.678486 5 1 0 -2.335624 -0.116916 -0.403998 6 6 0 -1.018453 0.068748 -2.159603 7 1 0 -0.311140 0.839634 -2.441228 8 1 0 -1.934223 0.244775 -2.712941 9 6 0 -0.444723 -1.326153 -2.565292 10 1 0 -0.946012 -2.097039 -1.992305 11 1 0 -0.661158 -1.502180 -3.613133 12 6 0 1.054459 -1.398939 -2.362265 13 1 0 1.649535 -1.140488 -3.221930 14 6 0 1.655856 -1.708911 -1.233936 15 1 0 1.099142 -1.945200 -0.351140 16 1 0 2.726021 -1.734796 -1.154204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073443 0.000000 3 H 1.070090 1.826449 0.000000 4 C 1.315631 2.089577 2.084472 0.000000 5 H 2.067671 2.405726 3.031820 1.077004 0.000000 6 C 2.516236 3.494535 2.769334 1.514617 2.202626 7 H 2.737788 3.783842 2.626620 2.150836 3.027182 8 H 3.327442 4.192067 3.733032 2.125717 2.371321 9 C 3.341985 4.276060 3.436676 2.547968 3.115919 10 H 3.438271 4.184312 3.756683 2.623415 2.893895 11 H 4.346609 5.297757 4.424410 3.428846 3.875737 12 C 3.553688 4.491324 3.216620 3.298241 4.119594 13 H 4.376660 5.366618 3.891405 4.119594 4.986976 14 C 3.377051 4.118933 2.926604 3.553688 4.376660 15 H 2.926604 3.463604 2.716193 3.216620 3.891405 16 H 4.118933 4.792239 3.463604 4.491324 5.366618 6 7 8 9 10 6 C 0.000000 7 H 1.083453 0.000000 8 H 1.084344 1.749881 0.000000 9 C 1.561890 2.173447 2.169844 0.000000 10 H 2.173447 3.037868 2.641963 1.083453 0.000000 11 H 2.169844 2.641963 2.341557 1.084344 1.749881 12 C 2.547968 2.623415 3.428846 1.514617 2.150836 13 H 3.115919 2.893895 3.875737 2.202626 3.027182 14 C 3.341985 3.438271 4.346609 2.516236 2.737788 15 H 3.436676 3.756683 4.424410 2.769334 2.626620 16 H 4.276060 4.184312 5.297757 3.494535 3.783842 11 12 13 14 15 11 H 0.000000 12 C 2.125717 0.000000 13 H 2.371321 1.077004 0.000000 14 C 3.327442 1.315631 2.067671 0.000000 15 H 3.733032 2.084472 3.031820 1.070090 0.000000 16 H 4.192067 2.089577 2.405726 1.073443 1.826449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021424 1.688390 1.189395 2 1 0 -0.479900 2.347570 1.872356 3 1 0 0.812342 1.088360 1.588777 4 6 0 -0.320358 1.617705 -0.079098 5 1 0 -1.139806 2.217730 -0.437445 6 6 0 0.320358 0.712212 -1.110422 7 1 0 1.385289 0.623006 -0.932000 8 1 0 0.187299 1.155700 -2.090940 9 6 0 -0.320358 -0.712212 -1.110422 10 1 0 -1.385289 -0.623006 -0.932000 11 1 0 -0.187299 -1.155700 -2.090940 12 6 0 0.320358 -1.617705 -0.079098 13 1 0 1.139806 -2.217730 -0.437445 14 6 0 -0.021424 -1.688390 1.189395 15 1 0 -0.812342 -1.088360 1.588777 16 1 0 0.479900 -2.347570 1.872356 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0784634 2.7530563 1.9614765 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2056662534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.686322026 A.U. after 11 cycles Convg = 0.5023D-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 -0.001114705 0.002543504 -0.000204324 2 1 0.000371072 -0.000984344 0.000316286 3 1 0.001628791 0.002622538 0.000454963 4 6 -0.000837553 -0.001897127 -0.000701135 5 1 0.000253008 0.000031064 -0.000190825 6 6 -0.000532288 0.000810277 0.000783363 7 1 -0.000195807 -0.000144756 0.000161255 8 1 0.000241363 0.000267291 -0.000487977 9 6 0.000915991 -0.000810277 -0.000240725 10 1 0.000217301 0.000144756 -0.000130857 11 1 -0.000540523 -0.000267291 0.000064900 12 6 -0.000381852 0.001897127 -0.001023364 13 1 -0.000264248 -0.000031064 0.000174930 14 6 0.000178930 -0.002543504 -0.001119062 15 1 -0.000113988 -0.002622538 0.001687293 16 1 0.000174507 0.000984344 0.000455279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622538 RMS 0.001032761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001626760 RMS 0.000508783 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.22D+00 RLast= 5.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00252 0.01035 0.01160 0.01636 0.01760 Eigenvalues --- 0.01802 0.02798 0.03752 0.04065 0.04297 Eigenvalues --- 0.04876 0.05248 0.05297 0.06821 0.08273 Eigenvalues --- 0.09005 0.09396 0.10362 0.11261 0.11321 Eigenvalues --- 0.13382 0.14093 0.15028 0.15994 0.16189 Eigenvalues --- 0.17178 0.18024 0.24953 0.28052 0.28146 Eigenvalues --- 0.34286 0.37199 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37339 0.41686 Eigenvalues --- 0.50729 0.745341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.68820068D-04. Quartic linear search produced a step of 0.61355. Iteration 1 RMS(Cart)= 0.04253871 RMS(Int)= 0.01068884 Iteration 2 RMS(Cart)= 0.00985904 RMS(Int)= 0.00044316 Iteration 3 RMS(Cart)= 0.00002380 RMS(Int)= 0.00044291 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 0.00018 -0.00097 0.00125 0.00028 2.02879 R2 2.02218 0.00163 -0.00132 0.00449 0.00293 2.02511 R3 2.48618 0.00131 -0.00368 0.00328 -0.00052 2.48566 R4 5.53048 0.00123 0.15010 0.12495 0.27517 5.80565 R5 5.53048 0.00123 0.15010 0.12495 0.27517 5.80565 R6 2.03524 -0.00029 0.00033 -0.00091 -0.00057 2.03467 R7 2.86221 -0.00046 -0.00119 -0.00061 -0.00163 2.86058 R8 2.04743 -0.00027 -0.00010 -0.00097 -0.00107 2.04636 R9 2.04911 0.00009 -0.00072 0.00088 0.00016 2.04928 R10 2.95154 0.00042 0.01350 -0.00230 0.01096 2.96250 R11 2.04743 -0.00027 -0.00010 -0.00097 -0.00107 2.04636 R12 2.04911 0.00009 -0.00072 0.00088 0.00016 2.04928 R13 2.86221 -0.00046 -0.00119 -0.00061 -0.00163 2.86058 R14 2.03524 -0.00029 0.00033 -0.00091 -0.00057 2.03467 R15 2.48618 0.00131 -0.00368 0.00328 -0.00052 2.48566 R16 2.02218 0.00163 -0.00132 0.00449 0.00293 2.02511 R17 2.02851 0.00018 -0.00097 0.00125 0.00028 2.02879 A1 2.03987 -0.00034 -0.00343 -0.00130 -0.00471 2.03516 A2 2.12363 -0.00009 0.00928 -0.00624 0.00305 2.12668 A3 1.94203 -0.00087 -0.00169 0.00365 0.00198 1.94400 A4 2.11968 0.00044 -0.00581 0.00751 0.00161 2.12128 A5 1.18922 0.00091 0.01215 0.01046 0.02312 1.21234 A6 1.57739 -0.00023 -0.00818 -0.02065 -0.02963 1.54775 A7 1.84473 -0.00102 -0.01111 -0.01501 -0.02658 1.81815 A8 2.08120 0.00022 0.00701 -0.00374 0.00297 2.08417 A9 2.18798 -0.00018 -0.00820 0.00509 -0.00306 2.18493 A10 2.01349 -0.00003 0.00088 -0.00099 -0.00034 2.01314 A11 1.93144 -0.00016 0.00180 -0.00496 -0.00247 1.92897 A12 1.89578 0.00029 0.00263 0.00406 0.00674 1.90252 A13 1.95162 0.00008 -0.00586 -0.00330 -0.01050 1.94112 A14 1.87884 -0.00014 0.00522 -0.00413 0.00090 1.87974 A15 1.90511 0.00011 -0.00118 0.00065 -0.00075 1.90436 A16 1.89933 -0.00018 -0.00216 0.00787 0.00664 1.90597 A17 1.90511 0.00011 -0.00118 0.00065 -0.00075 1.90436 A18 1.89933 -0.00018 -0.00216 0.00787 0.00664 1.90597 A19 1.95162 0.00008 -0.00586 -0.00330 -0.01050 1.94112 A20 1.87884 -0.00014 0.00522 -0.00413 0.00090 1.87974 A21 1.93144 -0.00016 0.00180 -0.00496 -0.00247 1.92897 A22 1.89578 0.00029 0.00263 0.00406 0.00674 1.90252 A23 2.01349 -0.00003 0.00088 -0.00099 -0.00034 2.01314 A24 2.18798 -0.00018 -0.00820 0.00509 -0.00306 2.18493 A25 2.08120 0.00022 0.00701 -0.00374 0.00297 2.08417 A26 1.57739 -0.00023 -0.00818 -0.02065 -0.02963 1.54775 A27 1.18922 0.00091 0.01215 0.01046 0.02312 1.21234 A28 1.94203 -0.00087 -0.00169 0.00365 0.00198 1.94400 A29 2.11968 0.00044 -0.00581 0.00751 0.00161 2.12128 A30 2.12363 -0.00009 0.00928 -0.00624 0.00305 2.12668 A31 2.03987 -0.00034 -0.00343 -0.00130 -0.00471 2.03516 A32 1.84473 -0.00102 -0.01111 -0.01501 -0.02658 1.81815 D1 2.07401 -0.00036 -0.00187 0.00999 0.00844 2.08245 D2 -1.06531 0.00005 -0.00773 0.02440 0.01754 -1.04777 D3 0.26615 0.00016 -0.00612 0.00094 -0.00491 0.26123 D4 -0.02707 0.00052 -0.00147 0.00621 0.00468 -0.02239 D5 -3.13251 0.00024 0.02351 -0.00633 0.01756 -3.11495 D6 3.11214 0.00009 0.00458 -0.00888 -0.00491 3.10723 D7 0.00670 -0.00019 0.02957 -0.02142 0.00797 0.01467 D8 1.98859 -0.00072 -0.00623 -0.00542 -0.01221 1.97638 D9 -1.11686 -0.00100 0.01876 -0.01796 0.00067 -1.11618 D10 -2.74887 -0.00012 -0.00637 -0.02495 -0.03132 -2.78019 D11 -0.80283 -0.00002 -0.00656 -0.02468 -0.03087 -0.83370 D12 1.36179 0.00034 -0.01225 -0.00920 -0.02136 1.34043 D13 1.36179 0.00034 -0.01225 -0.00920 -0.02136 1.34043 D14 -0.80283 -0.00002 -0.00656 -0.02468 -0.03087 -0.83370 D15 -2.74887 -0.00012 -0.00637 -0.02495 -0.03132 -2.78019 D16 -0.63584 0.00020 0.03000 0.03505 0.06465 -0.57119 D17 -2.69481 0.00028 0.02107 0.04051 0.06090 -2.63391 D18 1.49206 0.00027 0.02568 0.03009 0.05479 1.54686 D19 2.54066 -0.00008 0.05414 0.02300 0.07700 2.61765 D20 0.48169 0.00001 0.04522 0.02846 0.07325 0.55494 D21 -1.61462 0.00000 0.04982 0.01804 0.06714 -1.54748 D22 0.64817 0.00010 -0.06566 -0.01652 -0.08256 0.56561 D23 2.69416 -0.00010 -0.06130 -0.01665 -0.07813 2.61604 D24 -1.49479 0.00018 -0.06315 -0.00847 -0.07197 -1.56677 D25 2.79114 0.00002 -0.06818 -0.02457 -0.09316 2.69798 D26 -1.44606 -0.00018 -0.06381 -0.02471 -0.08872 -1.53477 D27 0.64817 0.00010 -0.06566 -0.01652 -0.08256 0.56561 D28 -1.44606 -0.00018 -0.06381 -0.02471 -0.08872 -1.53477 D29 0.59993 -0.00038 -0.05944 -0.02484 -0.08428 0.51565 D30 2.69416 -0.00010 -0.06130 -0.01665 -0.07813 2.61604 D31 -1.61462 0.00000 0.04982 0.01804 0.06714 -1.54748 D32 1.49206 0.00027 0.02568 0.03009 0.05479 1.54686 D33 2.54066 -0.00008 0.05414 0.02300 0.07700 2.61765 D34 -0.63584 0.00020 0.03000 0.03505 0.06465 -0.57119 D35 0.48169 0.00001 0.04522 0.02846 0.07325 0.55494 D36 -2.69481 0.00028 0.02107 0.04051 0.06090 -2.63391 D37 -1.11686 -0.00100 0.01876 -0.01796 0.00067 -1.11618 D38 0.00670 -0.00019 0.02957 -0.02142 0.00797 0.01467 D39 -3.13251 0.00024 0.02351 -0.00633 0.01756 -3.11495 D40 1.98859 -0.00072 -0.00623 -0.00542 -0.01221 1.97638 D41 3.11214 0.00009 0.00458 -0.00888 -0.00491 3.10723 D42 -0.02707 0.00052 -0.00147 0.00621 0.00468 -0.02239 D43 0.26615 0.00016 -0.00612 0.00094 -0.00491 0.26123 D44 -1.06531 0.00005 -0.00773 0.02440 0.01754 -1.04777 D45 2.07401 -0.00036 -0.00187 0.00999 0.00844 2.08245 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.129797 0.001800 NO RMS Displacement 0.047597 0.001200 NO Predicted change in Energy=-4.698964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510875 0.486155 0.277906 2 1 0 -0.809917 0.495173 1.308970 3 1 0 0.505684 0.754615 0.070661 4 6 0 -1.343529 0.150373 -0.683394 5 1 0 -2.348582 -0.144108 -0.433526 6 6 0 -0.994555 0.080112 -2.154699 7 1 0 -0.251228 0.826871 -2.404627 8 1 0 -1.883410 0.291192 -2.738968 9 6 0 -0.448065 -1.337517 -2.541125 10 1 0 -0.931475 -2.084275 -1.923619 11 1 0 -0.702635 -1.548596 -3.573903 12 6 0 1.055419 -1.407778 -2.379706 13 1 0 1.626014 -1.113296 -3.243990 14 6 0 1.684190 -1.743560 -1.274239 15 1 0 1.149944 -2.012020 -0.384900 16 1 0 2.755967 -1.752577 -1.212491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073592 0.000000 3 H 1.071641 1.825247 0.000000 4 C 1.315356 2.091206 2.086455 0.000000 5 H 2.068945 2.410904 3.034591 1.076701 0.000000 6 C 2.513242 3.493331 2.767290 1.513755 2.201386 7 H 2.716521 3.770007 2.589437 2.147885 3.037586 8 H 3.320150 4.192827 3.717062 2.129950 2.391847 9 C 3.358074 4.279359 3.479666 2.542997 3.078662 10 H 3.410386 4.137386 3.755247 2.588745 2.827157 11 H 4.360438 5.294426 4.477461 3.413544 3.813620 12 C 3.619829 4.550497 3.313978 3.325696 4.119672 13 H 4.419083 5.408362 3.966250 4.119672 4.963411 14 C 3.492720 4.231485 3.072216 3.619829 4.419083 15 H 3.072216 3.605033 2.876956 3.313978 3.966250 16 H 4.231485 4.911789 3.605033 4.550497 5.408362 6 7 8 9 10 6 C 0.000000 7 H 1.082888 0.000000 8 H 1.084431 1.750073 0.000000 9 C 1.567689 2.177602 2.179920 0.000000 10 H 2.177602 3.028015 2.685855 1.082888 0.000000 11 H 2.179920 2.685855 2.340121 1.084431 1.750073 12 C 2.542997 2.588745 3.413544 1.513755 2.147885 13 H 3.078662 2.827157 3.813620 2.201386 3.037586 14 C 3.358074 3.410386 4.360438 2.513242 2.716521 15 H 3.479666 3.755247 4.477461 2.767290 2.589437 16 H 4.279359 4.137386 5.294426 3.493331 3.770007 11 12 13 14 15 11 H 0.000000 12 C 2.129950 0.000000 13 H 2.391847 1.076701 0.000000 14 C 3.320150 1.315356 2.068945 0.000000 15 H 3.717062 2.086455 3.034591 1.071641 0.000000 16 H 4.192827 2.091206 2.410904 1.073592 1.825247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004643 1.746354 1.175550 2 1 0 -0.522579 2.399652 1.844757 3 1 0 0.816049 1.184603 1.593245 4 6 0 -0.333831 1.628994 -0.090082 5 1 0 -1.174991 2.185923 -0.466333 6 6 0 0.333831 0.709203 -1.089917 7 1 0 1.387918 0.604899 -0.864822 8 1 0 0.249492 1.143152 -2.080152 9 6 0 -0.333831 -0.709203 -1.089917 10 1 0 -1.387918 -0.604899 -0.864822 11 1 0 -0.249492 -1.143152 -2.080152 12 6 0 0.333831 -1.628994 -0.090082 13 1 0 1.174991 -2.185923 -0.466333 14 6 0 -0.004643 -1.746354 1.175550 15 1 0 -0.816049 -1.184603 1.593245 16 1 0 0.522579 -2.399652 1.844757 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1647977 2.6539674 1.9318597 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5316639153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.686991588 A.U. after 11 cycles Convg = 0.4027D-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 0.000453104 0.001701819 0.000341912 2 1 -0.000029679 -0.000576392 0.000035982 3 1 0.000820186 0.002215932 0.000150528 4 6 -0.000229129 -0.002139219 -0.001213328 5 1 -0.000032971 0.000205214 -0.000035213 6 6 -0.000228684 -0.000634456 0.000467300 7 1 -0.000182939 0.000128229 -0.000145466 8 1 0.000145091 -0.000119305 -0.000107282 9 6 0.000516803 0.000634456 -0.000059838 10 1 -0.000076167 -0.000128229 -0.000220965 11 1 -0.000149510 0.000119305 0.000101032 12 6 -0.001067560 0.002139219 -0.000620468 13 1 -0.000022209 -0.000205214 -0.000042823 14 6 0.000171323 -0.001701819 0.000541162 15 1 -0.000131476 -0.002215932 0.000823455 16 1 0.000043817 0.000576392 -0.000015987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215932 RMS 0.000818916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001502894 RMS 0.000466241 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.42D+00 RLast= 5.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.01016 0.01132 0.01515 0.01654 Eigenvalues --- 0.01814 0.02791 0.03787 0.04019 0.04374 Eigenvalues --- 0.04960 0.05248 0.05310 0.07007 0.08305 Eigenvalues --- 0.08914 0.09292 0.10193 0.11232 0.11424 Eigenvalues --- 0.13261 0.13515 0.15147 0.15989 0.16186 Eigenvalues --- 0.17174 0.17916 0.25348 0.28077 0.28092 Eigenvalues --- 0.34570 0.37203 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37321 0.41303 Eigenvalues --- 0.50759 0.740661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.34303481D-04. Quartic linear search produced a step of 0.96016. Iteration 1 RMS(Cart)= 0.03655733 RMS(Int)= 0.01897043 Iteration 2 RMS(Cart)= 0.01746791 RMS(Int)= 0.00034993 Iteration 3 RMS(Cart)= 0.00007050 RMS(Int)= 0.00034711 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 0.00004 0.00027 -0.00004 0.00023 2.02902 R2 2.02511 0.00086 0.00281 0.00030 0.00313 2.02824 R3 2.48566 0.00150 -0.00050 0.00143 0.00097 2.48664 R4 5.80565 0.00072 0.26420 0.06900 0.33326 6.13891 R5 5.80565 0.00072 0.26420 0.06900 0.33326 6.13891 R6 2.03467 -0.00003 -0.00055 0.00056 0.00001 2.03468 R7 2.86058 -0.00072 -0.00156 -0.00145 -0.00320 2.85738 R8 2.04636 0.00000 -0.00102 0.00080 -0.00023 2.04613 R9 2.04928 -0.00008 0.00016 -0.00036 -0.00020 2.04908 R10 2.96250 -0.00128 0.01052 -0.00395 0.00656 2.96907 R11 2.04636 0.00000 -0.00102 0.00080 -0.00023 2.04613 R12 2.04928 -0.00008 0.00016 -0.00036 -0.00020 2.04908 R13 2.86058 -0.00072 -0.00156 -0.00145 -0.00320 2.85738 R14 2.03467 -0.00003 -0.00055 0.00056 0.00001 2.03468 R15 2.48566 0.00150 -0.00050 0.00143 0.00097 2.48664 R16 2.02511 0.00086 0.00281 0.00030 0.00313 2.02824 R17 2.02879 0.00004 0.00027 -0.00004 0.00023 2.02902 A1 2.03516 -0.00006 -0.00452 0.00122 -0.00351 2.03165 A2 2.12668 -0.00033 0.00293 -0.00267 -0.00022 2.12646 A3 1.94400 -0.00051 0.00190 0.00016 0.00200 1.94600 A4 2.12128 0.00039 0.00154 0.00139 0.00348 2.12477 A5 1.21234 0.00100 0.02220 0.01703 0.03951 1.25185 A6 1.54775 -0.00041 -0.02845 -0.01882 -0.04780 1.49995 A7 1.81815 -0.00104 -0.02552 -0.01297 -0.03862 1.77953 A8 2.08417 0.00005 0.00285 -0.00140 0.00134 2.08551 A9 2.18493 -0.00008 -0.00293 0.00189 -0.00090 2.18402 A10 2.01314 0.00004 -0.00033 0.00013 -0.00031 2.01283 A11 1.92897 -0.00026 -0.00238 -0.00034 -0.00242 1.92655 A12 1.90252 0.00027 0.00647 -0.00241 0.00441 1.90693 A13 1.94112 0.00019 -0.01008 0.00534 -0.00587 1.93525 A14 1.87974 -0.00005 0.00087 -0.00091 -0.00019 1.87956 A15 1.90436 0.00014 -0.00072 0.00199 0.00135 1.90571 A16 1.90597 -0.00031 0.00637 -0.00392 0.00295 1.90892 A17 1.90436 0.00014 -0.00072 0.00199 0.00135 1.90571 A18 1.90597 -0.00031 0.00637 -0.00392 0.00295 1.90892 A19 1.94112 0.00019 -0.01008 0.00534 -0.00587 1.93525 A20 1.87974 -0.00005 0.00087 -0.00091 -0.00019 1.87956 A21 1.92897 -0.00026 -0.00238 -0.00034 -0.00242 1.92655 A22 1.90252 0.00027 0.00647 -0.00241 0.00441 1.90693 A23 2.01314 0.00004 -0.00033 0.00013 -0.00031 2.01283 A24 2.18493 -0.00008 -0.00293 0.00189 -0.00090 2.18402 A25 2.08417 0.00005 0.00285 -0.00140 0.00134 2.08551 A26 1.54775 -0.00041 -0.02845 -0.01882 -0.04780 1.49995 A27 1.21234 0.00100 0.02220 0.01703 0.03951 1.25185 A28 1.94400 -0.00051 0.00190 0.00016 0.00200 1.94600 A29 2.12128 0.00039 0.00154 0.00139 0.00348 2.12477 A30 2.12668 -0.00033 0.00293 -0.00267 -0.00022 2.12646 A31 2.03516 -0.00006 -0.00452 0.00122 -0.00351 2.03165 A32 1.81815 -0.00104 -0.02552 -0.01297 -0.03862 1.77953 D1 2.08245 -0.00010 0.00810 0.00082 0.00936 2.09181 D2 -1.04777 0.00006 0.01684 0.00641 0.02403 -1.02374 D3 0.26123 0.00005 -0.00472 -0.00622 -0.01042 0.25082 D4 -0.02239 0.00038 0.00450 0.00820 0.01273 -0.00966 D5 -3.11495 0.00000 0.01686 -0.00790 0.00932 -3.10563 D6 3.10723 0.00022 -0.00472 0.00234 -0.00276 3.10447 D7 0.01467 -0.00016 0.00765 -0.01375 -0.00617 0.00850 D8 1.97638 -0.00059 -0.01172 -0.00494 -0.01637 1.96001 D9 -1.11618 -0.00097 0.00065 -0.02104 -0.01978 -1.13597 D10 -2.78019 -0.00021 -0.03007 0.00675 -0.02307 -2.80326 D11 -0.83370 0.00012 -0.02964 0.01271 -0.01621 -0.84991 D12 1.34043 0.00046 -0.02051 0.01823 -0.00224 1.33819 D13 1.34043 0.00046 -0.02051 0.01823 -0.00224 1.33819 D14 -0.83370 0.00012 -0.02964 0.01271 -0.01621 -0.84991 D15 -2.78019 -0.00021 -0.03007 0.00675 -0.02307 -2.80326 D16 -0.57119 0.00018 0.06207 0.00676 0.06868 -0.50251 D17 -2.63391 0.00023 0.05848 0.00954 0.06766 -2.56625 D18 1.54686 0.00031 0.05261 0.01265 0.06482 1.61168 D19 2.61765 -0.00019 0.07393 -0.00872 0.06536 2.68301 D20 0.55494 -0.00014 0.07033 -0.00593 0.06434 0.61928 D21 -1.54748 -0.00005 0.06447 -0.00283 0.06149 -1.48598 D22 0.56561 0.00031 -0.07928 0.02049 -0.05885 0.50676 D23 2.61604 0.00016 -0.07501 0.01829 -0.05661 2.55943 D24 -1.56677 0.00042 -0.06910 0.01609 -0.05291 -1.61967 D25 2.69798 0.00021 -0.08945 0.02489 -0.06480 2.63319 D26 -1.53477 0.00005 -0.08518 0.02269 -0.06255 -1.59732 D27 0.56561 0.00031 -0.07928 0.02049 -0.05885 0.50676 D28 -1.53477 0.00005 -0.08518 0.02269 -0.06255 -1.59732 D29 0.51565 -0.00011 -0.08092 0.02050 -0.06030 0.45535 D30 2.61604 0.00016 -0.07501 0.01829 -0.05661 2.55943 D31 -1.54748 -0.00005 0.06447 -0.00283 0.06149 -1.48598 D32 1.54686 0.00031 0.05261 0.01265 0.06482 1.61168 D33 2.61765 -0.00019 0.07393 -0.00872 0.06536 2.68301 D34 -0.57119 0.00018 0.06207 0.00676 0.06868 -0.50251 D35 0.55494 -0.00014 0.07033 -0.00593 0.06434 0.61928 D36 -2.63391 0.00023 0.05848 0.00954 0.06766 -2.56625 D37 -1.11618 -0.00097 0.00065 -0.02104 -0.01978 -1.13597 D38 0.01467 -0.00016 0.00765 -0.01375 -0.00617 0.00850 D39 -3.11495 0.00000 0.01686 -0.00790 0.00932 -3.10563 D40 1.97638 -0.00059 -0.01172 -0.00494 -0.01637 1.96001 D41 3.10723 0.00022 -0.00472 0.00234 -0.00276 3.10447 D42 -0.02239 0.00038 0.00450 0.00820 0.01273 -0.00966 D43 0.26123 0.00005 -0.00472 -0.00622 -0.01042 0.25082 D44 -1.04777 0.00006 0.01684 0.00641 0.02403 -1.02374 D45 2.08245 -0.00010 0.00810 0.00082 0.00936 2.09181 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.171440 0.001800 NO RMS Displacement 0.047567 0.001200 NO Predicted change in Energy=-3.122107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557278 0.537355 0.288972 2 1 0 -0.873108 0.534721 1.315181 3 1 0 0.453644 0.845337 0.101480 4 6 0 -1.356157 0.154780 -0.684140 5 1 0 -2.352736 -0.179719 -0.451240 6 6 0 -0.976122 0.086689 -2.146080 7 1 0 -0.211795 0.819722 -2.371586 8 1 0 -1.844488 0.318848 -2.752545 9 6 0 -0.446083 -1.344094 -2.520873 10 1 0 -0.913468 -2.077127 -1.875429 11 1 0 -0.728409 -1.576253 -3.541732 12 6 0 1.058925 -1.412185 -2.391861 13 1 0 1.610699 -1.077686 -3.253811 14 6 0 1.710091 -1.794760 -1.314300 15 1 0 1.196348 -2.102742 -0.423691 16 1 0 2.782887 -1.792125 -1.269998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073713 0.000000 3 H 1.073299 1.824781 0.000000 4 C 1.315871 2.091644 2.090322 0.000000 5 H 2.070212 2.412460 3.038422 1.076709 0.000000 6 C 2.511575 3.491657 2.769711 1.512062 2.199664 7 H 2.697714 3.756436 2.561157 2.144571 3.044707 8 H 3.309907 4.187669 3.701900 2.131592 2.408919 9 C 3.383408 4.292739 3.532684 2.539379 3.045402 10 H 3.412773 4.123514 3.783908 2.568375 2.774880 11 H 4.378461 5.297806 4.531483 3.399467 3.760305 12 C 3.687775 4.611437 3.417531 3.347284 4.113929 13 H 4.456433 5.444707 4.036678 4.113929 4.936554 14 C 3.626322 4.360456 3.248570 3.687775 4.456433 15 H 3.248570 3.776577 3.085220 3.417531 4.036678 16 H 4.360456 5.046154 3.776577 4.611437 5.444707 6 7 8 9 10 6 C 0.000000 7 H 1.082767 0.000000 8 H 1.084324 1.749769 0.000000 9 C 1.571162 2.181576 2.185082 0.000000 10 H 2.181576 3.021630 2.716031 1.082767 0.000000 11 H 2.185082 2.716031 2.336634 1.084324 1.749769 12 C 2.539379 2.568375 3.399467 1.512062 2.144571 13 H 3.045402 2.774880 3.760305 2.199664 3.044707 14 C 3.383408 3.412773 4.378461 2.511575 2.697714 15 H 3.532684 3.783908 4.531483 2.769711 2.561157 16 H 4.292739 4.123514 5.297806 3.491657 3.756436 11 12 13 14 15 11 H 0.000000 12 C 2.131592 0.000000 13 H 2.408919 1.076709 0.000000 14 C 3.309907 1.315871 2.070212 0.000000 15 H 3.701900 2.090322 3.038422 1.073299 0.000000 16 H 4.187669 2.091644 2.412460 1.073713 1.824781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009317 1.813137 1.159528 2 1 0 -0.536227 2.465437 1.815079 3 1 0 0.842941 1.291935 1.590097 4 6 0 -0.342726 1.638175 -0.096248 5 1 0 -1.206015 2.153583 -0.481461 6 6 0 0.342726 0.706878 -1.070503 7 1 0 1.388579 0.595323 -0.813345 8 1 0 0.291892 1.131266 -2.067032 9 6 0 -0.342726 -0.706878 -1.070503 10 1 0 -1.388579 -0.595323 -0.813345 11 1 0 -0.291892 -1.131266 -2.067032 12 6 0 0.342726 -1.638175 -0.096248 13 1 0 1.206015 -2.153583 -0.481461 14 6 0 -0.009317 -1.813137 1.159528 15 1 0 -0.842941 -1.291935 1.590097 16 1 0 0.536227 -2.465437 1.815079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2578265 2.5498604 1.8973080 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7719743869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.687483662 A.U. after 11 cycles Convg = 0.3141D-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 0.001323526 -0.000090233 0.000287566 2 1 -0.000230550 -0.000061734 -0.000125160 3 1 -0.000266329 0.001932892 -0.000254274 4 6 0.000439010 -0.000897195 -0.000553119 5 1 -0.000009452 0.000087601 0.000062988 6 6 -0.000021464 -0.001762756 0.000119638 7 1 -0.000109593 0.000060865 -0.000321505 8 1 -0.000123364 -0.000266659 0.000075498 9 6 0.000119950 0.001762756 0.000019643 10 1 -0.000266587 -0.000060865 -0.000210494 11 1 0.000112302 0.000266659 -0.000091143 12 6 -0.000667822 0.000897195 0.000229530 13 1 0.000062536 -0.000087601 0.000012084 14 6 -0.000170055 0.000090233 0.001343688 15 1 -0.000150955 -0.001932892 -0.000335855 16 1 -0.000041152 0.000061734 -0.000259085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932892 RMS 0.000659400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002232070 RMS 0.000408008 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 1.58D+00 RLast= 5.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00968 0.01000 0.01405 0.01663 Eigenvalues --- 0.01822 0.02772 0.03809 0.04202 0.04481 Eigenvalues --- 0.05055 0.05259 0.05329 0.07172 0.08390 Eigenvalues --- 0.08865 0.09242 0.10038 0.11194 0.11246 Eigenvalues --- 0.13115 0.13176 0.15317 0.15991 0.16201 Eigenvalues --- 0.17119 0.17826 0.25348 0.27780 0.28088 Eigenvalues --- 0.34918 0.37205 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37271 0.37338 0.41459 Eigenvalues --- 0.50790 0.736721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.53249931D-04. Quartic linear search produced a step of 0.91337. Iteration 1 RMS(Cart)= 0.03349658 RMS(Int)= 0.02357152 Iteration 2 RMS(Cart)= 0.02166722 RMS(Int)= 0.00058405 Iteration 3 RMS(Cart)= 0.00010631 RMS(Int)= 0.00058020 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 -0.00005 0.00021 -0.00013 0.00008 2.02910 R2 2.02824 -0.00001 0.00286 -0.00134 0.00169 2.02993 R3 2.48664 0.00060 0.00089 -0.00040 0.00079 2.48743 R4 6.13891 0.00032 0.30439 0.06173 0.36606 6.50497 R5 6.13891 0.00032 0.30439 0.06173 0.36606 6.50497 R6 2.03468 0.00000 0.00001 -0.00007 -0.00006 2.03463 R7 2.85738 -0.00054 -0.00292 0.00100 -0.00240 2.85498 R8 2.04613 0.00003 -0.00021 0.00015 -0.00005 2.04608 R9 2.04908 0.00000 -0.00018 0.00037 0.00018 2.04926 R10 2.96907 -0.00223 0.00599 -0.00475 0.00171 2.97077 R11 2.04613 0.00003 -0.00021 0.00015 -0.00005 2.04608 R12 2.04908 0.00000 -0.00018 0.00037 0.00018 2.04926 R13 2.85738 -0.00054 -0.00292 0.00100 -0.00240 2.85498 R14 2.03468 0.00000 0.00001 -0.00007 -0.00006 2.03463 R15 2.48664 0.00060 0.00089 -0.00040 0.00079 2.48743 R16 2.02824 -0.00001 0.00286 -0.00134 0.00169 2.02993 R17 2.02902 -0.00005 0.00021 -0.00013 0.00008 2.02910 A1 2.03165 0.00007 -0.00320 0.00243 -0.00104 2.03061 A2 2.12646 -0.00039 -0.00020 0.00020 -0.00088 2.12558 A3 1.94600 -0.00014 0.00182 -0.00038 0.00101 1.94701 A4 2.12477 0.00032 0.00318 -0.00254 0.00165 2.12642 A5 1.25185 0.00098 0.03609 0.02437 0.06028 1.31213 A6 1.49995 -0.00042 -0.04366 -0.01935 -0.06311 1.43684 A7 1.77953 -0.00093 -0.03527 -0.01570 -0.05089 1.72865 A8 2.08551 -0.00010 0.00123 -0.00131 0.00001 2.08552 A9 2.18402 0.00005 -0.00083 0.00184 0.00083 2.18485 A10 2.01283 0.00006 -0.00028 -0.00029 -0.00053 2.01230 A11 1.92655 -0.00027 -0.00221 0.00036 -0.00207 1.92448 A12 1.90693 0.00025 0.00403 -0.00248 0.00220 1.90913 A13 1.93525 0.00026 -0.00536 0.00854 0.00245 1.93770 A14 1.87956 0.00004 -0.00017 -0.00084 -0.00111 1.87844 A15 1.90571 0.00002 0.00124 -0.00178 -0.00005 1.90567 A16 1.90892 -0.00031 0.00270 -0.00413 -0.00154 1.90739 A17 1.90571 0.00002 0.00124 -0.00178 -0.00005 1.90567 A18 1.90892 -0.00031 0.00270 -0.00413 -0.00154 1.90739 A19 1.93525 0.00026 -0.00536 0.00854 0.00245 1.93770 A20 1.87956 0.00004 -0.00017 -0.00084 -0.00111 1.87844 A21 1.92655 -0.00027 -0.00221 0.00036 -0.00207 1.92448 A22 1.90693 0.00025 0.00403 -0.00248 0.00220 1.90913 A23 2.01283 0.00006 -0.00028 -0.00029 -0.00053 2.01230 A24 2.18402 0.00005 -0.00083 0.00184 0.00083 2.18485 A25 2.08551 -0.00010 0.00123 -0.00131 0.00001 2.08552 A26 1.49995 -0.00042 -0.04366 -0.01935 -0.06311 1.43684 A27 1.25185 0.00098 0.03609 0.02437 0.06028 1.31213 A28 1.94600 -0.00014 0.00182 -0.00038 0.00101 1.94701 A29 2.12477 0.00032 0.00318 -0.00254 0.00165 2.12642 A30 2.12646 -0.00039 -0.00020 0.00020 -0.00088 2.12558 A31 2.03165 0.00007 -0.00320 0.00243 -0.00104 2.03061 A32 1.77953 -0.00093 -0.03527 -0.01570 -0.05089 1.72865 D1 2.09181 0.00015 0.00855 -0.00068 0.00893 2.10074 D2 -1.02374 -0.00010 0.02195 -0.00467 0.01847 -1.00526 D3 0.25082 -0.00008 -0.00951 -0.01008 -0.01831 0.23251 D4 -0.00966 0.00009 0.01163 -0.00181 0.01000 0.00033 D5 -3.10563 -0.00013 0.00851 -0.00858 0.00041 -3.10522 D6 3.10447 0.00036 -0.00252 0.00242 -0.00007 3.10440 D7 0.00850 0.00015 -0.00563 -0.00435 -0.00965 -0.00115 D8 1.96001 -0.00043 -0.01496 -0.01469 -0.02850 1.93150 D9 -1.13597 -0.00064 -0.01807 -0.02146 -0.03808 -1.17405 D10 -2.80326 -0.00009 -0.02108 0.02276 0.00217 -2.80109 D11 -0.84991 0.00030 -0.01480 0.03260 0.01922 -0.83069 D12 1.33819 0.00054 -0.00205 0.03078 0.02830 1.36649 D13 1.33819 0.00054 -0.00205 0.03078 0.02830 1.36649 D14 -0.84991 0.00030 -0.01480 0.03260 0.01922 -0.83069 D15 -2.80326 -0.00009 -0.02108 0.02276 0.00217 -2.80109 D16 -0.50251 0.00018 0.06273 0.00348 0.06642 -0.43609 D17 -2.56625 0.00014 0.06180 0.00580 0.06768 -2.49857 D18 1.61168 0.00019 0.05920 0.00715 0.06660 1.67828 D19 2.68301 -0.00003 0.05969 -0.00301 0.05719 2.74020 D20 0.61928 -0.00007 0.05876 -0.00069 0.05844 0.67772 D21 -1.48598 -0.00002 0.05617 0.00066 0.05737 -1.42862 D22 0.50676 0.00048 -0.05375 0.03040 -0.02297 0.48378 D23 2.55943 0.00036 -0.05170 0.02598 -0.02523 2.53421 D24 -1.61967 0.00064 -0.04832 0.02562 -0.02194 -1.64161 D25 2.63319 0.00032 -0.05918 0.03518 -0.02401 2.60918 D26 -1.59732 0.00020 -0.05713 0.03076 -0.02626 -1.62358 D27 0.50676 0.00048 -0.05375 0.03040 -0.02297 0.48378 D28 -1.59732 0.00020 -0.05713 0.03076 -0.02626 -1.62358 D29 0.45535 0.00009 -0.05508 0.02634 -0.02851 0.42684 D30 2.55943 0.00036 -0.05170 0.02598 -0.02523 2.53421 D31 -1.48598 -0.00002 0.05617 0.00066 0.05737 -1.42862 D32 1.61168 0.00019 0.05920 0.00715 0.06660 1.67828 D33 2.68301 -0.00003 0.05969 -0.00301 0.05719 2.74020 D34 -0.50251 0.00018 0.06273 0.00348 0.06642 -0.43609 D35 0.61928 -0.00007 0.05876 -0.00069 0.05844 0.67772 D36 -2.56625 0.00014 0.06180 0.00580 0.06768 -2.49857 D37 -1.13597 -0.00064 -0.01807 -0.02146 -0.03808 -1.17405 D38 0.00850 0.00015 -0.00563 -0.00435 -0.00965 -0.00115 D39 -3.10563 -0.00013 0.00851 -0.00858 0.00041 -3.10522 D40 1.96001 -0.00043 -0.01496 -0.01469 -0.02850 1.93150 D41 3.10447 0.00036 -0.00252 0.00242 -0.00007 3.10440 D42 -0.00966 0.00009 0.01163 -0.00181 0.01000 0.00033 D43 0.25082 -0.00008 -0.00951 -0.01008 -0.01831 0.23251 D44 -1.02374 -0.00010 0.02195 -0.00467 0.01847 -1.00526 D45 2.09181 0.00015 0.00855 -0.00068 0.00893 2.10074 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.215142 0.001800 NO RMS Displacement 0.048781 0.001200 NO Predicted change in Energy=-2.677680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596688 0.600808 0.295954 2 1 0 -0.921619 0.594171 1.319341 3 1 0 0.399554 0.959185 0.114420 4 6 0 -1.362438 0.155256 -0.677562 5 1 0 -2.342417 -0.227275 -0.448330 6 6 0 -0.967389 0.087310 -2.134206 7 1 0 -0.198167 0.818496 -2.348650 8 1 0 -1.826838 0.324113 -2.751655 9 6 0 -0.437800 -1.344715 -2.508683 10 1 0 -0.896387 -2.075901 -1.854934 11 1 0 -0.733453 -1.581518 -3.524794 12 6 0 1.067220 -1.412661 -2.395590 13 1 0 1.610002 -1.030130 -3.243112 14 6 0 1.729811 -1.858213 -1.349129 15 1 0 1.226578 -2.216590 -0.470375 16 1 0 2.802979 -1.851575 -1.314347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073753 0.000000 3 H 1.074191 1.824984 0.000000 4 C 1.316292 2.091553 2.092403 0.000000 5 H 2.070568 2.412075 3.040194 1.076679 0.000000 6 C 2.511331 3.490845 2.772187 1.510792 2.198146 7 H 2.683308 3.745379 2.538459 2.141950 3.050027 8 H 3.298143 4.179158 3.684361 2.132144 2.423872 9 C 3.417059 4.318232 3.590234 2.541234 3.020147 10 H 3.446870 4.148005 3.843119 2.565437 2.736230 11 H 4.402201 5.313631 4.580694 3.393926 3.726576 12 C 3.750608 4.667287 3.517326 3.363513 4.101534 13 H 4.478218 5.464745 4.086023 4.101534 4.906832 14 C 3.763732 4.490545 3.442280 3.750608 4.478218 15 H 3.442280 3.964619 3.333392 3.517326 4.086023 16 H 4.490545 5.175966 3.964619 4.667287 5.464745 6 7 8 9 10 6 C 0.000000 7 H 1.082738 0.000000 8 H 1.084421 1.749113 0.000000 9 C 1.572066 2.182319 2.184822 0.000000 10 H 2.182319 3.018079 2.725787 1.082738 0.000000 11 H 2.184822 2.725787 2.329091 1.084421 1.749113 12 C 2.541234 2.565437 3.393926 1.510792 2.141950 13 H 3.020147 2.736230 3.726576 2.198146 3.050027 14 C 3.417059 3.446870 4.402201 2.511331 2.683308 15 H 3.590234 3.843119 4.580694 2.772187 2.538459 16 H 4.318232 4.148005 5.313631 3.490845 3.745379 11 12 13 14 15 11 H 0.000000 12 C 2.132144 0.000000 13 H 2.423872 1.076679 0.000000 14 C 3.298143 1.316292 2.070568 0.000000 15 H 3.684361 2.092403 3.040194 1.074191 0.000000 16 H 4.179158 2.091553 2.412075 1.073753 1.824984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038721 1.881468 1.142600 2 1 0 -0.512305 2.536769 1.790593 3 1 0 0.900290 1.402624 1.569558 4 6 0 -0.344787 1.646034 -0.094379 5 1 0 -1.234056 2.120461 -0.473003 6 6 0 0.344787 0.706378 -1.055643 7 1 0 1.387470 0.593403 -0.786624 8 1 0 0.307062 1.123334 -2.055990 9 6 0 -0.344787 -0.706378 -1.055643 10 1 0 -1.387470 -0.593403 -0.786624 11 1 0 -0.307062 -1.123334 -2.055990 12 6 0 0.344787 -1.646034 -0.094379 13 1 0 1.234056 -2.120461 -0.473003 14 6 0 -0.038721 -1.881468 1.142600 15 1 0 -0.900290 -1.402624 1.569558 16 1 0 0.512305 -2.536769 1.790593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3466537 2.4502345 1.8606671 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.9831675911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.687932058 A.U. after 11 cycles Convg = 0.2398D-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 0.001787419 -0.001504754 -0.000056118 2 1 -0.000269131 0.000271034 -0.000197674 3 1 -0.000849923 0.001721554 -0.000434320 4 6 0.000736007 -0.000056024 -0.000061991 5 1 -0.000030186 -0.000096372 0.000083385 6 6 0.000608290 -0.002025511 -0.000440573 7 1 -0.000012007 0.000185348 -0.000367082 8 1 -0.000338242 -0.000232616 0.000320215 9 6 -0.000618139 0.002025511 0.000426644 10 1 -0.000342086 -0.000185348 -0.000133681 11 1 0.000414649 0.000232616 -0.000212159 12 6 -0.000303781 0.000056024 0.000673251 13 1 0.000088678 0.000096372 -0.000000665 14 6 -0.000648715 0.001504754 0.001666489 15 1 -0.000126173 -0.001721554 -0.000946088 16 1 -0.000096659 -0.000271034 -0.000319630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025511 RMS 0.000795691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002405773 RMS 0.000413882 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 1.67D+00 RLast= 5.91D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.846 Quartic linear search produced a step of 1.69116. Iteration 1 RMS(Cart)= 0.05035105 RMS(Int)= 0.05944047 Iteration 2 RMS(Cart)= 0.02875831 RMS(Int)= 0.02814543 Iteration 3 RMS(Cart)= 0.02588022 RMS(Int)= 0.00178143 Iteration 4 RMS(Cart)= 0.00015295 RMS(Int)= 0.00177897 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00177897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02910 -0.00011 0.00013 0.00000 0.00013 2.02923 R2 2.02993 -0.00049 0.00285 0.00000 0.00353 2.03346 R3 2.48743 -0.00011 0.00134 0.00000 0.00256 2.48999 R4 6.50497 -0.00008 0.61907 0.00000 0.61860 7.12357 R5 6.50497 -0.00008 0.61907 0.00000 0.61860 7.12357 R6 2.03463 0.00008 -0.00010 0.00000 -0.00010 2.03453 R7 2.85498 -0.00042 -0.00406 0.00000 -0.00540 2.84958 R8 2.04608 0.00019 -0.00009 0.00000 -0.00009 2.04599 R9 2.04926 0.00003 0.00031 0.00000 0.00031 2.04957 R10 2.97077 -0.00241 0.00289 0.00000 0.00472 2.97550 R11 2.04608 0.00019 -0.00009 0.00000 -0.00009 2.04599 R12 2.04926 0.00003 0.00031 0.00000 0.00031 2.04957 R13 2.85498 -0.00042 -0.00406 0.00000 -0.00540 2.84958 R14 2.03463 0.00008 -0.00010 0.00000 -0.00010 2.03453 R15 2.48743 -0.00011 0.00134 0.00000 0.00256 2.48999 R16 2.02993 -0.00049 0.00285 0.00000 0.00353 2.03346 R17 2.02910 -0.00011 0.00013 0.00000 0.00013 2.02923 A1 2.03061 0.00005 -0.00176 0.00000 -0.00254 2.02807 A2 2.12558 -0.00031 -0.00148 0.00000 -0.00383 2.12175 A3 1.94701 0.00002 0.00171 0.00000 0.00045 1.94747 A4 2.12642 0.00028 0.00279 0.00000 0.00575 2.13217 A5 1.31213 0.00102 0.10194 0.00000 0.10067 1.41279 A6 1.43684 -0.00038 -0.10673 0.00000 -0.10648 1.33036 A7 1.72865 -0.00093 -0.08606 0.00000 -0.08562 1.64303 A8 2.08552 -0.00011 0.00002 0.00000 0.00023 2.08575 A9 2.18485 0.00012 0.00140 0.00000 0.00090 2.18576 A10 2.01230 0.00000 -0.00090 0.00000 -0.00079 2.01151 A11 1.92448 -0.00021 -0.00350 0.00000 -0.00459 1.91989 A12 1.90913 0.00011 0.00372 0.00000 0.00564 1.91477 A13 1.93770 0.00007 0.00414 0.00000 0.00277 1.94047 A14 1.87844 0.00005 -0.00188 0.00000 -0.00206 1.87638 A15 1.90567 0.00016 -0.00008 0.00000 0.00152 1.90719 A16 1.90739 -0.00018 -0.00260 0.00000 -0.00345 1.90394 A17 1.90567 0.00016 -0.00008 0.00000 0.00152 1.90719 A18 1.90739 -0.00018 -0.00260 0.00000 -0.00345 1.90394 A19 1.93770 0.00007 0.00414 0.00000 0.00277 1.94047 A20 1.87844 0.00005 -0.00188 0.00000 -0.00206 1.87638 A21 1.92448 -0.00021 -0.00350 0.00000 -0.00459 1.91989 A22 1.90913 0.00011 0.00372 0.00000 0.00564 1.91477 A23 2.01230 0.00000 -0.00090 0.00000 -0.00079 2.01151 A24 2.18485 0.00012 0.00140 0.00000 0.00090 2.18576 A25 2.08552 -0.00011 0.00002 0.00000 0.00023 2.08575 A26 1.43684 -0.00038 -0.10673 0.00000 -0.10648 1.33036 A27 1.31213 0.00102 0.10194 0.00000 0.10067 1.41279 A28 1.94701 0.00002 0.00171 0.00000 0.00045 1.94747 A29 2.12642 0.00028 0.00279 0.00000 0.00575 2.13217 A30 2.12558 -0.00031 -0.00148 0.00000 -0.00383 2.12175 A31 2.03061 0.00005 -0.00176 0.00000 -0.00254 2.02807 A32 1.72865 -0.00093 -0.08606 0.00000 -0.08562 1.64303 D1 2.10074 0.00033 0.01510 0.00000 0.01855 2.11929 D2 -1.00526 -0.00027 0.03124 0.00000 0.03480 -0.97047 D3 0.23251 -0.00013 -0.03096 0.00000 -0.02744 0.20507 D4 0.00033 -0.00010 0.01691 0.00000 0.01755 0.01788 D5 -3.10522 -0.00022 0.00070 0.00000 0.00216 -3.10306 D6 3.10440 0.00054 -0.00011 0.00000 0.00048 3.10489 D7 -0.00115 0.00041 -0.01632 0.00000 -0.01491 -0.01606 D8 1.93150 -0.00034 -0.04820 0.00000 -0.04457 1.88693 D9 -1.17405 -0.00046 -0.06441 0.00000 -0.05997 -1.23402 D10 -2.80109 -0.00001 0.00368 0.00000 0.00502 -2.79607 D11 -0.83069 0.00036 0.03251 0.00000 0.03638 -0.79430 D12 1.36649 0.00047 0.04786 0.00000 0.04614 1.41263 D13 1.36649 0.00047 0.04786 0.00000 0.04614 1.41263 D14 -0.83069 0.00036 0.03251 0.00000 0.03638 -0.79430 D15 -2.80109 -0.00001 0.00368 0.00000 0.00502 -2.79607 D16 -0.43609 0.00017 0.11233 0.00000 0.11320 -0.32289 D17 -2.49857 0.00016 0.11446 0.00000 0.11505 -2.38351 D18 1.67828 0.00027 0.11264 0.00000 0.11386 1.79214 D19 2.74020 0.00005 0.09671 0.00000 0.09837 2.83857 D20 0.67772 0.00005 0.09884 0.00000 0.10022 0.77795 D21 -1.42862 0.00016 0.09702 0.00000 0.09903 -1.32958 D22 0.48378 0.00040 -0.03885 0.00000 -0.03744 0.44634 D23 2.53421 0.00045 -0.04266 0.00000 -0.04103 2.49318 D24 -1.64161 0.00051 -0.03710 0.00000 -0.03450 -1.67611 D25 2.60918 0.00029 -0.04060 0.00000 -0.04038 2.56880 D26 -1.62358 0.00034 -0.04441 0.00000 -0.04397 -1.66755 D27 0.48378 0.00040 -0.03885 0.00000 -0.03744 0.44634 D28 -1.62358 0.00034 -0.04441 0.00000 -0.04397 -1.66755 D29 0.42684 0.00038 -0.04822 0.00000 -0.04755 0.37929 D30 2.53421 0.00045 -0.04266 0.00000 -0.04103 2.49318 D31 -1.42862 0.00016 0.09702 0.00000 0.09903 -1.32958 D32 1.67828 0.00027 0.11264 0.00000 0.11386 1.79214 D33 2.74020 0.00005 0.09671 0.00000 0.09837 2.83857 D34 -0.43609 0.00017 0.11233 0.00000 0.11320 -0.32289 D35 0.67772 0.00005 0.09884 0.00000 0.10022 0.77795 D36 -2.49857 0.00016 0.11446 0.00000 0.11505 -2.38351 D37 -1.17405 -0.00046 -0.06441 0.00000 -0.05997 -1.23402 D38 -0.00115 0.00041 -0.01632 0.00000 -0.01491 -0.01606 D39 -3.10522 -0.00022 0.00070 0.00000 0.00216 -3.10306 D40 1.93150 -0.00034 -0.04820 0.00000 -0.04457 1.88693 D41 3.10440 0.00054 -0.00011 0.00000 0.00048 3.10489 D42 0.00033 -0.00010 0.01691 0.00000 0.01755 0.01788 D43 0.23251 -0.00013 -0.03096 0.00000 -0.02744 0.20507 D44 -1.00526 -0.00027 0.03124 0.00000 0.03480 -0.97047 D45 2.10074 0.00033 0.01510 0.00000 0.01855 2.11929 Item Value Threshold Converged? Maximum Force 0.002406 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.361894 0.001800 NO RMS Displacement 0.082818 0.001200 NO Predicted change in Energy=-1.129737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665218 0.706739 0.303359 2 1 0 -1.004114 0.691485 1.322185 3 1 0 0.299575 1.150691 0.130202 4 6 0 -1.368697 0.157320 -0.665890 5 1 0 -2.314112 -0.304882 -0.438542 6 6 0 -0.950938 0.089271 -2.113201 7 1 0 -0.173960 0.817407 -2.309005 8 1 0 -1.794768 0.333453 -2.749325 9 6 0 -0.423480 -1.346675 -2.486170 10 1 0 -0.867078 -2.074812 -1.818896 11 1 0 -0.741946 -1.590858 -3.493782 12 6 0 1.080311 -1.414725 -2.397601 13 1 0 1.609796 -0.952523 -3.213163 14 6 0 1.759635 -1.964144 -1.411271 15 1 0 1.274783 -2.408096 -0.559375 16 1 0 2.833159 -1.948890 -1.391177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073820 0.000000 3 H 1.076058 1.825185 0.000000 4 C 1.317645 2.090621 2.098495 0.000000 5 H 2.071870 2.410187 3.045246 1.076628 0.000000 6 C 2.510511 3.488175 2.779074 1.507933 2.195014 7 H 2.660457 3.727003 2.506999 2.136104 3.055882 8 H 3.276294 4.162993 3.653193 2.133836 2.452939 9 C 3.472236 4.358303 3.688502 2.543395 2.975332 10 H 3.504532 4.187788 3.945115 2.561925 2.670569 11 H 4.438820 5.335856 4.661986 3.383181 3.668778 12 C 3.852618 4.755813 3.685199 3.386412 4.073300 13 H 4.504971 5.486772 4.161523 4.073300 4.849228 14 C 3.994181 4.707701 3.769630 3.852618 4.504971 15 H 3.769630 4.282644 3.753866 3.685199 4.161523 16 H 4.707701 5.390600 4.282644 4.755813 5.486772 6 7 8 9 10 6 C 0.000000 7 H 1.082690 0.000000 8 H 1.084586 1.747888 0.000000 9 C 1.574566 2.185613 2.184608 0.000000 10 H 2.185613 3.014225 2.743364 1.082690 0.000000 11 H 2.184608 2.743364 2.316382 1.084586 1.747888 12 C 2.543395 2.561925 3.383181 1.507933 2.136104 13 H 2.975332 2.670569 3.668778 2.195014 3.055882 14 C 3.472236 3.504532 4.438820 2.510511 2.660457 15 H 3.688502 3.945115 4.661986 2.779074 2.506999 16 H 4.358303 4.187788 5.335856 3.488175 3.727003 11 12 13 14 15 11 H 0.000000 12 C 2.133836 0.000000 13 H 2.452939 1.076628 0.000000 14 C 3.276294 1.317645 2.071870 0.000000 15 H 3.653193 2.098495 3.045246 1.076058 0.000000 16 H 4.162993 2.090621 2.410187 1.073820 1.825185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084979 1.995282 1.109288 2 1 0 -0.477269 2.652708 1.745493 3 1 0 0.992398 1.593118 1.524928 4 6 0 -0.348212 1.657014 -0.088255 5 1 0 -1.279551 2.059491 -0.448461 6 6 0 0.348212 0.706090 -1.028786 7 1 0 1.385550 0.592992 -0.740071 8 1 0 0.331798 1.109647 -2.035364 9 6 0 -0.348212 -0.706090 -1.028786 10 1 0 -1.385550 -0.592992 -0.740071 11 1 0 -0.331798 -1.109647 -2.035364 12 6 0 0.348212 -1.657014 -0.088255 13 1 0 1.279551 -2.059491 -0.448461 14 6 0 -0.084979 -1.995282 1.109288 15 1 0 -0.992398 -1.593118 1.524928 16 1 0 0.477269 -2.652708 1.745493 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5270479 2.2942713 1.8019707 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7765230235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.688168077 A.U. after 12 cycles Convg = 0.2812D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002184045 -0.003758082 -0.000590178 2 1 -0.000415131 0.000923415 -0.000252435 3 1 -0.002278754 0.001062425 -0.000909990 4 6 0.001318432 0.001956498 0.001457243 5 1 0.000008147 -0.000315646 0.000257606 6 6 0.001764410 -0.003046202 -0.001619366 7 1 0.000249439 0.000208526 -0.000639575 8 1 -0.000803282 -0.000147558 0.000863171 9 6 -0.002114889 0.003046202 0.001123713 10 1 -0.000686143 -0.000208526 0.000021982 11 1 0.001081566 0.000147558 -0.000469618 12 6 0.000934425 -0.001956498 0.001728777 13 1 0.000240157 0.000315646 0.000093550 14 6 -0.001284440 0.003758082 0.001862412 15 1 -0.000098362 -0.001062425 -0.002451760 16 1 -0.000099621 -0.000923415 -0.000475534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758082 RMS 0.001475880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003021706 RMS 0.000631953 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Eigenvalues --- 0.00045 0.00681 0.00974 0.01353 0.01686 Eigenvalues --- 0.01836 0.02858 0.03817 0.04469 0.04611 Eigenvalues --- 0.05122 0.05355 0.05544 0.07212 0.08665 Eigenvalues --- 0.08915 0.09268 0.09853 0.11173 0.11186 Eigenvalues --- 0.13083 0.13104 0.15784 0.15998 0.16239 Eigenvalues --- 0.16826 0.17754 0.24396 0.27870 0.28058 Eigenvalues --- 0.35689 0.37204 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37420 0.42040 Eigenvalues --- 0.50908 0.732341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.70925082D-04. Quartic linear search produced a step of -0.05566. Iteration 1 RMS(Cart)= 0.02279796 RMS(Int)= 0.00026440 Iteration 2 RMS(Cart)= 0.00029370 RMS(Int)= 0.00007923 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 -0.00012 -0.00001 -0.00010 -0.00010 2.02912 R2 2.03346 -0.00153 -0.00020 -0.00263 -0.00283 2.03063 R3 2.48999 -0.00205 -0.00014 -0.00184 -0.00199 2.48800 R4 7.12357 -0.00046 -0.03443 0.07662 0.04218 7.16575 R5 7.12357 -0.00046 -0.03443 0.07662 0.04218 7.16575 R6 2.03453 0.00018 0.00001 0.00026 0.00027 2.03480 R7 2.84958 0.00028 0.00030 0.00269 0.00303 2.85261 R8 2.04599 0.00043 0.00001 0.00101 0.00101 2.04700 R9 2.04957 0.00009 -0.00002 0.00035 0.00034 2.04991 R10 2.97550 -0.00302 -0.00026 -0.00812 -0.00838 2.96712 R11 2.04599 0.00043 0.00001 0.00101 0.00101 2.04700 R12 2.04957 0.00009 -0.00002 0.00035 0.00034 2.04991 R13 2.84958 0.00028 0.00030 0.00269 0.00303 2.85261 R14 2.03453 0.00018 0.00001 0.00026 0.00027 2.03480 R15 2.48999 -0.00205 -0.00014 -0.00184 -0.00199 2.48800 R16 2.03346 -0.00153 -0.00020 -0.00263 -0.00283 2.03063 R17 2.02923 -0.00012 -0.00001 -0.00010 -0.00010 2.02912 A1 2.02807 0.00009 0.00014 0.00335 0.00348 2.03155 A2 2.12175 -0.00007 0.00021 0.00251 0.00279 2.12455 A3 1.94747 0.00053 -0.00003 0.00058 0.00065 1.94812 A4 2.13217 0.00004 -0.00032 -0.00527 -0.00573 2.12644 A5 1.41279 0.00084 -0.00560 0.03441 0.02878 1.44157 A6 1.33036 -0.00038 0.00593 -0.02543 -0.01962 1.31073 A7 1.64303 -0.00067 0.00477 -0.02312 -0.01856 1.62447 A8 2.08575 -0.00036 -0.00001 -0.00158 -0.00154 2.08422 A9 2.18576 0.00038 -0.00005 0.00227 0.00210 2.18786 A10 2.01151 -0.00002 0.00004 -0.00062 -0.00052 2.01099 A11 1.91989 -0.00002 0.00026 0.00362 0.00390 1.92379 A12 1.91477 -0.00025 -0.00031 -0.00818 -0.00845 1.90632 A13 1.94047 -0.00005 -0.00015 0.00573 0.00543 1.94589 A14 1.87638 0.00012 0.00011 0.00000 0.00011 1.87649 A15 1.90719 0.00012 -0.00008 0.00067 0.00055 1.90774 A16 1.90394 0.00008 0.00019 -0.00207 -0.00178 1.90216 A17 1.90719 0.00012 -0.00008 0.00067 0.00055 1.90774 A18 1.90394 0.00008 0.00019 -0.00207 -0.00178 1.90216 A19 1.94047 -0.00005 -0.00015 0.00573 0.00543 1.94589 A20 1.87638 0.00012 0.00011 0.00000 0.00011 1.87649 A21 1.91989 -0.00002 0.00026 0.00362 0.00390 1.92379 A22 1.91477 -0.00025 -0.00031 -0.00818 -0.00845 1.90632 A23 2.01151 -0.00002 0.00004 -0.00062 -0.00052 2.01099 A24 2.18576 0.00038 -0.00005 0.00227 0.00210 2.18786 A25 2.08575 -0.00036 -0.00001 -0.00158 -0.00154 2.08422 A26 1.33036 -0.00038 0.00593 -0.02543 -0.01962 1.31073 A27 1.41279 0.00084 -0.00560 0.03441 0.02878 1.44157 A28 1.94747 0.00053 -0.00003 0.00058 0.00065 1.94812 A29 2.13217 0.00004 -0.00032 -0.00527 -0.00573 2.12644 A30 2.12175 -0.00007 0.00021 0.00251 0.00279 2.12455 A31 2.02807 0.00009 0.00014 0.00335 0.00348 2.03155 A32 1.64303 -0.00067 0.00477 -0.02312 -0.01856 1.62447 D1 2.11929 0.00072 -0.00103 0.00377 0.00278 2.12208 D2 -0.97047 -0.00041 -0.00194 -0.00892 -0.01073 -0.98120 D3 0.20507 -0.00026 0.00153 -0.01292 -0.01166 0.19341 D4 0.01788 -0.00038 -0.00098 -0.00844 -0.00937 0.00851 D5 -3.10306 -0.00029 -0.00012 -0.01222 -0.01225 -3.11531 D6 3.10489 0.00081 -0.00003 0.00494 0.00486 3.10975 D7 -0.01606 0.00090 0.00083 0.00116 0.00199 -0.01407 D8 1.88693 0.00003 0.00248 -0.02236 -0.01995 1.86698 D9 -1.23402 0.00013 0.00334 -0.02614 -0.02282 -1.25684 D10 -2.79607 0.00018 -0.00028 0.03489 0.03452 -2.76155 D11 -0.79430 0.00058 -0.00203 0.05095 0.04891 -0.74539 D12 1.41263 0.00041 -0.00257 0.04027 0.03767 1.45030 D13 1.41263 0.00041 -0.00257 0.04027 0.03767 1.45030 D14 -0.79430 0.00058 -0.00203 0.05095 0.04891 -0.74539 D15 -2.79607 0.00018 -0.00028 0.03489 0.03452 -2.76155 D16 -0.32289 0.00022 -0.00630 0.00698 0.00063 -0.32226 D17 -2.38351 0.00024 -0.00640 0.00974 0.00326 -2.38025 D18 1.79214 0.00033 -0.00634 0.01405 0.00760 1.79975 D19 2.83857 0.00032 -0.00548 0.00335 -0.00213 2.83644 D20 0.77795 0.00033 -0.00558 0.00611 0.00051 0.77845 D21 -1.32958 0.00043 -0.00551 0.01042 0.00485 -1.32474 D22 0.44634 0.00037 0.00208 0.03988 0.04196 0.48830 D23 2.49318 0.00063 0.00228 0.03908 0.04138 2.53456 D24 -1.67611 0.00034 0.00192 0.03116 0.03312 -1.64299 D25 2.56880 0.00040 0.00225 0.04859 0.05080 2.61959 D26 -1.66755 0.00066 0.00245 0.04779 0.05022 -1.61733 D27 0.44634 0.00037 0.00208 0.03988 0.04196 0.48830 D28 -1.66755 0.00066 0.00245 0.04779 0.05022 -1.61733 D29 0.37929 0.00092 0.00265 0.04700 0.04965 0.42893 D30 2.49318 0.00063 0.00228 0.03908 0.04138 2.53456 D31 -1.32958 0.00043 -0.00551 0.01042 0.00485 -1.32474 D32 1.79214 0.00033 -0.00634 0.01405 0.00760 1.79975 D33 2.83857 0.00032 -0.00548 0.00335 -0.00213 2.83644 D34 -0.32289 0.00022 -0.00630 0.00698 0.00063 -0.32226 D35 0.77795 0.00033 -0.00558 0.00611 0.00051 0.77845 D36 -2.38351 0.00024 -0.00640 0.00974 0.00326 -2.38025 D37 -1.23402 0.00013 0.00334 -0.02614 -0.02282 -1.25684 D38 -0.01606 0.00090 0.00083 0.00116 0.00199 -0.01407 D39 -3.10306 -0.00029 -0.00012 -0.01222 -0.01225 -3.11531 D40 1.88693 0.00003 0.00248 -0.02236 -0.01995 1.86698 D41 3.10489 0.00081 -0.00003 0.00494 0.00486 3.10975 D42 0.01788 -0.00038 -0.00098 -0.00844 -0.00937 0.00851 D43 0.20507 -0.00026 0.00153 -0.01292 -0.01166 0.19341 D44 -0.97047 -0.00041 -0.00194 -0.00892 -0.01073 -0.98120 D45 2.11929 0.00072 -0.00103 0.00377 0.00278 2.12208 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.057219 0.001800 NO RMS Displacement 0.022816 0.001200 NO Predicted change in Energy=-2.469881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656396 0.718577 0.299783 2 1 0 -0.985699 0.712152 1.321786 3 1 0 0.294246 1.180970 0.107030 4 6 0 -1.359396 0.150809 -0.657739 5 1 0 -2.293486 -0.327065 -0.415777 6 6 0 -0.959960 0.083117 -2.111893 7 1 0 -0.199772 0.824406 -2.326332 8 1 0 -1.821762 0.311027 -2.730008 9 6 0 -0.419239 -1.340522 -2.494240 10 1 0 -0.874810 -2.081811 -1.849008 11 1 0 -0.714736 -1.568431 -3.512793 12 6 0 1.084896 -1.408214 -2.386115 13 1 0 1.624383 -0.930340 -3.186129 14 6 0 1.753323 -1.975982 -1.404146 15 1 0 1.254713 -2.438374 -0.572123 16 1 0 2.826644 -1.969557 -1.373948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073765 0.000000 3 H 1.074561 1.825837 0.000000 4 C 1.316593 2.091237 2.092996 0.000000 5 H 2.070134 2.410270 3.040370 1.076770 0.000000 6 C 2.512397 3.490916 2.775235 1.509535 2.196213 7 H 2.667618 3.733503 2.508474 2.140716 3.059370 8 H 3.271667 4.156553 3.644595 2.129260 2.446497 9 C 3.478893 4.369942 3.692368 2.545722 2.976559 10 H 3.536549 4.227583 3.979763 2.576537 2.673187 11 H 4.446296 5.352349 4.656218 3.394512 3.691200 12 C 3.843096 4.746771 3.680322 3.375263 4.057657 13 H 4.480230 5.461831 4.131802 4.057657 4.836165 14 C 3.996344 4.707335 3.791952 3.843096 4.480230 15 H 3.791952 4.304898 3.805706 3.680322 4.131802 16 H 4.707335 5.384468 4.304898 4.746771 5.461831 6 7 8 9 10 6 C 0.000000 7 H 1.083226 0.000000 8 H 1.084764 1.748532 0.000000 9 C 1.570132 2.182492 2.179511 0.000000 10 H 2.182492 3.021525 2.720028 1.083226 0.000000 11 H 2.179511 2.720028 2.317461 1.084764 1.748532 12 C 2.545722 2.576537 3.394512 1.509535 2.140716 13 H 2.976559 2.673187 3.691200 2.196213 3.059370 14 C 3.478893 3.536549 4.446296 2.512397 2.667618 15 H 3.692368 3.979763 4.656218 2.775235 2.508474 16 H 4.369942 4.227583 5.352349 3.490916 3.733503 11 12 13 14 15 11 H 0.000000 12 C 2.129260 0.000000 13 H 2.446497 1.076770 0.000000 14 C 3.271667 1.316593 2.070134 0.000000 15 H 3.644595 2.092996 3.040370 1.074561 0.000000 16 H 4.156553 2.091237 2.410270 1.073765 1.825837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111088 1.995082 1.109274 2 1 0 -0.436867 2.656552 1.753613 3 1 0 1.030396 1.599729 1.500745 4 6 0 -0.342225 1.652568 -0.078416 5 1 0 -1.282946 2.049676 -0.420152 6 6 0 0.342225 0.706548 -1.035113 7 1 0 1.387245 0.598293 -0.771308 8 1 0 0.299594 1.119330 -2.037364 9 6 0 -0.342225 -0.706548 -1.035113 10 1 0 -1.387245 -0.598293 -0.771308 11 1 0 -0.299594 -1.119330 -2.037364 12 6 0 0.342225 -1.652568 -0.078416 13 1 0 1.282946 -2.049676 -0.420152 14 6 0 -0.111088 -1.995082 1.109274 15 1 0 -1.030396 -1.599729 1.500745 16 1 0 0.436867 -2.656552 1.753613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5069797 2.2974744 1.8029347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7821677466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.688586983 A.U. after 10 cycles Convg = 0.6549D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001999190 -0.002534826 -0.000658101 2 1 -0.000164092 0.000459612 -0.000260596 3 1 -0.001048881 0.001385110 -0.000359118 4 6 0.000896904 0.000674276 0.000557905 5 1 -0.000009043 -0.000337926 -0.000061336 6 6 0.000911925 -0.001754085 -0.000852383 7 1 -0.000020335 0.000150113 -0.000213511 8 1 -0.000493205 -0.000058180 0.000381686 9 6 -0.001107609 0.001754085 0.000575643 10 1 -0.000194522 -0.000150113 -0.000090342 11 1 0.000524258 0.000058180 -0.000337769 12 6 0.000227030 -0.000674276 0.001031578 13 1 -0.000054813 0.000337926 -0.000028971 14 6 -0.001286860 0.002534826 0.001665488 15 1 0.000011047 -0.001385110 -0.001108600 16 1 -0.000190995 -0.000459612 -0.000241573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534826 RMS 0.000937486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002019281 RMS 0.000428629 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Trust test= 1.70D+00 RLast= 1.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00041 0.00203 0.00983 0.01264 0.01672 Eigenvalues --- 0.01838 0.02961 0.03823 0.04096 0.04575 Eigenvalues --- 0.05118 0.05184 0.05630 0.06944 0.07987 Eigenvalues --- 0.08965 0.09309 0.09929 0.11172 0.11413 Eigenvalues --- 0.13145 0.13699 0.15790 0.15999 0.16663 Eigenvalues --- 0.17014 0.17736 0.23507 0.28031 0.28903 Eigenvalues --- 0.35732 0.37173 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.37611 0.42745 Eigenvalues --- 0.50897 0.751401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.30986886D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06850767 RMS(Int)= 0.00227120 Iteration 2 RMS(Cart)= 0.00254453 RMS(Int)= 0.00091503 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00091503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02912 -0.00020 -0.00021 -0.00103 -0.00124 2.02788 R2 2.03063 -0.00062 -0.00566 -0.00008 -0.00559 2.02503 R3 2.48800 -0.00064 -0.00398 0.00029 -0.00348 2.48452 R4 7.16575 -0.00050 0.08437 -0.05634 0.02778 7.19353 R5 7.16575 -0.00050 0.08437 -0.05634 0.02778 7.19353 R6 2.03480 0.00014 0.00054 0.00035 0.00088 2.03568 R7 2.85261 -0.00030 0.00605 -0.00289 0.00325 2.85586 R8 2.04700 0.00013 0.00203 -0.00021 0.00182 2.04882 R9 2.04991 0.00016 0.00067 0.00104 0.00171 2.05161 R10 2.96712 -0.00202 -0.01676 -0.00711 -0.02343 2.94369 R11 2.04700 0.00013 0.00203 -0.00021 0.00182 2.04882 R12 2.04991 0.00016 0.00067 0.00104 0.00171 2.05161 R13 2.85261 -0.00030 0.00605 -0.00289 0.00325 2.85586 R14 2.03480 0.00014 0.00054 0.00035 0.00088 2.03568 R15 2.48800 -0.00064 -0.00398 0.00029 -0.00348 2.48452 R16 2.03063 -0.00062 -0.00566 -0.00008 -0.00559 2.02503 R17 2.02912 -0.00020 -0.00021 -0.00103 -0.00124 2.02788 A1 2.03155 -0.00016 0.00695 -0.00078 0.00602 2.03757 A2 2.12455 -0.00018 0.00559 -0.00039 0.00522 2.12976 A3 1.94812 0.00002 0.00131 -0.01138 -0.00929 1.93883 A4 2.12644 0.00037 -0.01146 0.00139 -0.01060 2.11584 A5 1.44157 0.00107 0.05755 0.02422 0.08134 1.52291 A6 1.31073 -0.00028 -0.03925 -0.00782 -0.04869 1.26204 A7 1.62447 -0.00100 -0.03712 -0.01671 -0.05598 1.56849 A8 2.08422 0.00008 -0.00307 0.00486 0.00237 2.08658 A9 2.18786 0.00014 0.00420 -0.00206 0.00095 2.18881 A10 2.01099 -0.00022 -0.00104 -0.00276 -0.00323 2.00776 A11 1.92379 -0.00021 0.00781 -0.00594 0.00218 1.92597 A12 1.90632 0.00004 -0.01689 0.00242 -0.01345 1.89288 A13 1.94589 -0.00012 0.01086 0.00060 0.00909 1.95499 A14 1.87649 0.00003 0.00021 0.00046 0.00038 1.87687 A15 1.90774 0.00029 0.00110 0.00183 0.00316 1.91089 A16 1.90216 -0.00002 -0.00355 0.00070 -0.00183 1.90033 A17 1.90774 0.00029 0.00110 0.00183 0.00316 1.91089 A18 1.90216 -0.00002 -0.00355 0.00070 -0.00183 1.90033 A19 1.94589 -0.00012 0.01086 0.00060 0.00909 1.95499 A20 1.87649 0.00003 0.00021 0.00046 0.00038 1.87687 A21 1.92379 -0.00021 0.00781 -0.00594 0.00218 1.92597 A22 1.90632 0.00004 -0.01689 0.00242 -0.01345 1.89288 A23 2.01099 -0.00022 -0.00104 -0.00276 -0.00323 2.00776 A24 2.18786 0.00014 0.00420 -0.00206 0.00095 2.18881 A25 2.08422 0.00008 -0.00307 0.00486 0.00237 2.08658 A26 1.31073 -0.00028 -0.03925 -0.00782 -0.04869 1.26204 A27 1.44157 0.00107 0.05755 0.02422 0.08134 1.52291 A28 1.94812 0.00002 0.00131 -0.01138 -0.00929 1.93883 A29 2.12644 0.00037 -0.01146 0.00139 -0.01060 2.11584 A30 2.12455 -0.00018 0.00559 -0.00039 0.00522 2.12976 A31 2.03155 -0.00016 0.00695 -0.00078 0.00602 2.03757 A32 1.62447 -0.00100 -0.03712 -0.01671 -0.05598 1.56849 D1 2.12208 0.00042 0.00557 -0.00855 -0.00168 2.12040 D2 -0.98120 -0.00039 -0.02146 -0.01480 -0.03389 -1.01509 D3 0.19341 -0.00011 -0.02333 -0.00746 -0.03273 0.16068 D4 0.00851 -0.00021 -0.01875 -0.00778 -0.02598 -0.01747 D5 -3.11531 -0.00028 -0.02449 -0.01088 -0.03399 3.13389 D6 3.10975 0.00063 0.00972 -0.00121 0.00795 3.11770 D7 -0.01407 0.00057 0.00397 -0.00431 -0.00006 -0.01413 D8 1.86698 -0.00034 -0.03990 -0.02559 -0.06518 1.80180 D9 -1.25684 -0.00040 -0.04565 -0.02870 -0.07319 -1.33003 D10 -2.76155 0.00007 0.06904 0.03459 0.10336 -2.65819 D11 -0.74539 0.00030 0.09783 0.04237 0.14092 -0.60447 D12 1.45030 0.00035 0.07534 0.03642 0.11054 1.56083 D13 1.45030 0.00035 0.07534 0.03642 0.11054 1.56083 D14 -0.74539 0.00030 0.09783 0.04237 0.14092 -0.60447 D15 -2.76155 0.00007 0.06904 0.03459 0.10336 -2.65819 D16 -0.32226 0.00019 0.00126 -0.00023 0.00072 -0.32154 D17 -2.38025 0.00025 0.00653 0.00126 0.00702 -2.37323 D18 1.79975 0.00033 0.01521 -0.00160 0.01249 1.81224 D19 2.83644 0.00013 -0.00425 -0.00329 -0.00702 2.82942 D20 0.77845 0.00019 0.00102 -0.00180 -0.00072 0.77774 D21 -1.32474 0.00027 0.00970 -0.00466 0.00475 -1.31998 D22 0.48830 0.00030 0.08392 0.03865 0.12284 0.61114 D23 2.53456 0.00050 0.08277 0.04064 0.12404 2.65860 D24 -1.64299 0.00046 0.06624 0.04450 0.11178 -1.53122 D25 2.61959 0.00015 0.10159 0.03281 0.13390 2.75349 D26 -1.61733 0.00034 0.10044 0.03480 0.13510 -1.48223 D27 0.48830 0.00030 0.08392 0.03865 0.12284 0.61114 D28 -1.61733 0.00034 0.10044 0.03480 0.13510 -1.48223 D29 0.42893 0.00053 0.09929 0.03679 0.13630 0.56523 D30 2.53456 0.00050 0.08277 0.04064 0.12404 2.65860 D31 -1.32474 0.00027 0.00970 -0.00466 0.00475 -1.31998 D32 1.79975 0.00033 0.01521 -0.00160 0.01249 1.81224 D33 2.83644 0.00013 -0.00425 -0.00329 -0.00702 2.82942 D34 -0.32226 0.00019 0.00126 -0.00023 0.00072 -0.32154 D35 0.77845 0.00019 0.00102 -0.00180 -0.00072 0.77774 D36 -2.38025 0.00025 0.00653 0.00126 0.00702 -2.37323 D37 -1.25684 -0.00040 -0.04565 -0.02870 -0.07319 -1.33003 D38 -0.01407 0.00057 0.00397 -0.00431 -0.00006 -0.01413 D39 -3.11531 -0.00028 -0.02449 -0.01088 -0.03399 3.13389 D40 1.86698 -0.00034 -0.03990 -0.02559 -0.06518 1.80180 D41 3.10975 0.00063 0.00972 -0.00121 0.00795 3.11770 D42 0.00851 -0.00021 -0.01875 -0.00778 -0.02598 -0.01747 D43 0.19341 -0.00011 -0.02333 -0.00746 -0.03273 0.16068 D44 -0.98120 -0.00039 -0.02146 -0.01480 -0.03389 -1.01509 D45 2.12208 0.00042 0.00557 -0.00855 -0.00168 2.12040 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.178780 0.001800 NO RMS Displacement 0.068810 0.001200 NO Predicted change in Energy=-7.423369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611792 0.738792 0.277794 2 1 0 -0.903754 0.752616 1.310327 3 1 0 0.297222 1.247758 0.026839 4 6 0 -1.324523 0.123973 -0.640131 5 1 0 -2.222428 -0.398051 -0.354305 6 6 0 -0.991231 0.064024 -2.112955 7 1 0 -0.284126 0.844142 -2.371565 8 1 0 -1.899947 0.245542 -2.678604 9 6 0 -0.409817 -1.321428 -2.524077 10 1 0 -0.889338 -2.101546 -1.943615 11 1 0 -0.640211 -1.502947 -3.569372 12 6 0 1.089873 -1.381378 -2.347367 13 1 0 1.658654 -0.859354 -3.098644 14 6 0 1.717723 -1.996197 -1.369422 15 1 0 1.178116 -2.505163 -0.596047 16 1 0 2.788525 -2.010021 -1.300509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073107 0.000000 3 H 1.071602 1.826157 0.000000 4 C 1.314752 2.092015 2.082739 0.000000 5 H 2.070292 2.415354 3.033578 1.077237 0.000000 6 C 2.512960 3.492946 2.764066 1.511254 2.195953 7 H 2.671622 3.734788 2.500643 2.144512 3.060947 8 H 3.262350 4.142595 3.626488 2.121618 2.433223 9 C 3.483645 4.387287 3.688875 2.544627 2.974239 10 H 3.616519 4.328347 4.063060 2.615606 2.684201 11 H 4.452739 5.382238 4.623624 3.419884 3.749782 12 C 3.779186 4.680513 3.630084 3.318139 3.988805 13 H 4.371421 5.348215 4.007750 3.988805 4.775667 14 C 3.952230 4.648566 3.806654 3.779186 4.371421 15 H 3.806654 4.310634 3.904917 3.630084 4.007750 16 H 4.648566 5.299203 4.310634 4.680513 5.348215 6 7 8 9 10 6 C 0.000000 7 H 1.084187 0.000000 8 H 1.085667 1.750278 0.000000 9 C 1.557736 2.174569 2.167893 0.000000 10 H 2.174569 3.037516 2.659015 1.084187 0.000000 11 H 2.167893 2.659015 2.331869 1.085667 1.750278 12 C 2.544627 2.615606 3.419884 1.511254 2.144512 13 H 2.974239 2.684201 3.749782 2.195953 3.060947 14 C 3.483645 3.616519 4.452739 2.512960 2.671622 15 H 3.688875 4.063060 4.623624 2.764066 2.500643 16 H 4.387287 4.328347 5.382238 3.492946 3.734788 11 12 13 14 15 11 H 0.000000 12 C 2.121618 0.000000 13 H 2.433223 1.077237 0.000000 14 C 3.262350 1.314752 2.070292 0.000000 15 H 3.626488 2.082739 3.033578 1.071602 0.000000 16 H 4.142595 2.092015 2.415354 1.073107 1.826157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191317 1.966832 1.111988 2 1 0 -0.314284 2.630896 1.786484 3 1 0 1.140104 1.585010 1.431904 4 6 0 -0.323786 1.627167 -0.048990 5 1 0 -1.289677 2.009597 -0.334019 6 6 0 0.323786 0.708377 -1.059119 7 1 0 1.386271 0.620386 -0.862026 8 1 0 0.209297 1.146995 -2.045617 9 6 0 -0.323786 -0.708377 -1.059119 10 1 0 -1.386271 -0.620386 -0.862026 11 1 0 -0.209297 -1.146995 -2.045617 12 6 0 0.323786 -1.627167 -0.048990 13 1 0 1.289677 -2.009597 -0.334019 14 6 0 -0.191317 -1.966832 1.111988 15 1 0 -1.140104 -1.585010 1.431904 16 1 0 0.314284 -2.630896 1.786484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4098194 2.3499781 1.8284638 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.2862868884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.689457772 A.U. after 11 cycles Convg = 0.3954D-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 0.000593113 -0.000137234 -0.000932540 2 1 0.000494817 -0.000798544 0.000252712 3 1 0.001302109 0.002231691 0.000413407 4 6 -0.000470051 -0.001649888 -0.000954778 5 1 0.000129414 -0.000027645 -0.000063709 6 6 -0.000985637 0.001638931 0.000837671 7 1 -0.000228510 -0.000141331 0.000012633 8 1 0.000254778 0.000041599 -0.000336166 9 6 0.001118310 -0.001638931 -0.000650044 10 1 0.000088081 0.000141331 -0.000211231 11 1 -0.000401866 -0.000041599 0.000128152 12 6 -0.000743489 0.001649888 -0.000761427 13 1 -0.000103204 0.000027645 0.000100777 14 6 -0.001076912 0.000137234 0.000248345 15 1 -0.000044272 -0.002231691 0.001365442 16 1 0.000073320 0.000798544 0.000550755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231691 RMS 0.000854424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001516551 RMS 0.000548569 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 1.17D+00 RLast= 5.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00037 0.00144 0.01021 0.01182 0.01702 Eigenvalues --- 0.01852 0.03001 0.03836 0.04300 0.04443 Eigenvalues --- 0.05128 0.05130 0.05907 0.06897 0.07494 Eigenvalues --- 0.09064 0.09496 0.10181 0.11213 0.11579 Eigenvalues --- 0.13280 0.13359 0.15759 0.16000 0.16613 Eigenvalues --- 0.16803 0.17706 0.24983 0.27926 0.29351 Eigenvalues --- 0.35747 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37257 0.37293 0.37691 0.44266 Eigenvalues --- 0.50831 0.772221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.16672076D-04. Quartic linear search produced a step of 0.95043. Iteration 1 RMS(Cart)= 0.10265631 RMS(Int)= 0.00753914 Iteration 2 RMS(Cart)= 0.00723574 RMS(Int)= 0.00270140 Iteration 3 RMS(Cart)= 0.00003434 RMS(Int)= 0.00270124 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00270124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02788 0.00010 -0.00118 0.00066 -0.00052 2.02735 R2 2.02503 0.00132 -0.00531 0.00457 0.00013 2.02517 R3 2.48452 0.00152 -0.00331 0.00083 -0.00117 2.48335 R4 7.19353 -0.00027 0.02640 0.22321 0.24877 7.44230 R5 7.19353 -0.00027 0.02640 0.22321 0.24877 7.44230 R6 2.03568 -0.00011 0.00084 -0.00053 0.00030 2.03599 R7 2.85586 -0.00057 0.00309 -0.00158 0.00110 2.85695 R8 2.04882 -0.00025 0.00173 0.00018 0.00190 2.05072 R9 2.05161 -0.00003 0.00162 0.00008 0.00170 2.05331 R10 2.94369 0.00087 -0.02226 0.00568 -0.01491 2.92879 R11 2.04882 -0.00025 0.00173 0.00018 0.00190 2.05072 R12 2.05161 -0.00003 0.00162 0.00008 0.00170 2.05331 R13 2.85586 -0.00057 0.00309 -0.00158 0.00110 2.85695 R14 2.03568 -0.00011 0.00084 -0.00053 0.00030 2.03599 R15 2.48452 0.00152 -0.00331 0.00083 -0.00117 2.48335 R16 2.02503 0.00132 -0.00531 0.00457 0.00013 2.02517 R17 2.02788 0.00010 -0.00118 0.00066 -0.00052 2.02735 A1 2.03757 -0.00053 0.00572 -0.00318 0.00258 2.04015 A2 2.12976 -0.00033 0.00496 0.00070 0.00413 2.13390 A3 1.93883 -0.00105 -0.00883 -0.02291 -0.02963 1.90920 A4 2.11584 0.00086 -0.01007 0.00243 -0.00678 2.10906 A5 1.52291 0.00123 0.07730 0.07296 0.14695 1.66986 A6 1.26204 0.00005 -0.04628 -0.05722 -0.10589 1.15615 A7 1.56849 -0.00131 -0.05320 -0.05904 -0.11719 1.45130 A8 2.08658 0.00025 0.00225 0.00125 0.00477 2.09136 A9 2.18881 -0.00039 0.00090 -0.00416 -0.00588 2.18292 A10 2.00776 0.00015 -0.00307 0.00295 0.00115 2.00891 A11 1.92597 -0.00005 0.00207 0.00005 0.00259 1.92857 A12 1.89288 0.00053 -0.01278 0.00532 -0.00374 1.88913 A13 1.95499 -0.00041 0.00864 0.00070 0.00236 1.95735 A14 1.87687 -0.00015 0.00036 -0.00141 -0.00196 1.87491 A15 1.91089 0.00020 0.00300 -0.00218 0.00264 1.91353 A16 1.90033 -0.00011 -0.00174 -0.00253 -0.00223 1.89810 A17 1.91089 0.00020 0.00300 -0.00218 0.00264 1.91353 A18 1.90033 -0.00011 -0.00174 -0.00253 -0.00223 1.89810 A19 1.95499 -0.00041 0.00864 0.00070 0.00236 1.95735 A20 1.87687 -0.00015 0.00036 -0.00141 -0.00196 1.87491 A21 1.92597 -0.00005 0.00207 0.00005 0.00259 1.92857 A22 1.89288 0.00053 -0.01278 0.00532 -0.00374 1.88913 A23 2.00776 0.00015 -0.00307 0.00295 0.00115 2.00891 A24 2.18881 -0.00039 0.00090 -0.00416 -0.00588 2.18292 A25 2.08658 0.00025 0.00225 0.00125 0.00477 2.09136 A26 1.26204 0.00005 -0.04628 -0.05722 -0.10589 1.15615 A27 1.52291 0.00123 0.07730 0.07296 0.14695 1.66986 A28 1.93883 -0.00105 -0.00883 -0.02291 -0.02963 1.90920 A29 2.11584 0.00086 -0.01007 0.00243 -0.00678 2.10906 A30 2.12976 -0.00033 0.00496 0.00070 0.00413 2.13390 A31 2.03757 -0.00053 0.00572 -0.00318 0.00258 2.04015 A32 1.56849 -0.00131 -0.05320 -0.05904 -0.11719 1.45130 D1 2.12040 -0.00046 -0.00159 -0.01091 -0.00740 2.11300 D2 -1.01509 -0.00047 -0.03221 -0.00231 -0.02704 -1.04213 D3 0.16068 0.00016 -0.03111 -0.02282 -0.05686 0.10382 D4 -0.01747 0.00028 -0.02469 0.01071 -0.01207 -0.02954 D5 3.13389 0.00006 -0.03230 0.00576 -0.02216 3.11173 D6 3.11770 0.00030 0.00756 0.00163 0.00863 3.12633 D7 -0.01413 0.00008 -0.00006 -0.00331 -0.00145 -0.01559 D8 1.80180 -0.00088 -0.06195 -0.04901 -0.10888 1.69292 D9 -1.33003 -0.00110 -0.06956 -0.05396 -0.11896 -1.44899 D10 -2.65819 0.00000 0.09823 0.05427 0.15353 -2.50467 D11 -0.60447 -0.00022 0.13394 0.07737 0.21376 -0.39071 D12 1.56083 0.00019 0.10506 0.06520 0.16508 1.72591 D13 1.56083 0.00019 0.10506 0.06520 0.16508 1.72591 D14 -0.60447 -0.00022 0.13394 0.07737 0.21376 -0.39071 D15 -2.65819 0.00000 0.09823 0.05427 0.15353 -2.50467 D16 -0.32154 0.00022 0.00068 0.04863 0.04922 -0.27232 D17 -2.37323 0.00012 0.00667 0.04715 0.05234 -2.32089 D18 1.81224 0.00016 0.01187 0.04635 0.05613 1.86836 D19 2.82942 0.00000 -0.00667 0.04389 0.03954 2.86897 D20 0.77774 -0.00010 -0.00068 0.04241 0.04266 0.82039 D21 -1.31998 -0.00006 0.00452 0.04161 0.04645 -1.27354 D22 0.61114 0.00023 0.11675 0.03824 0.15646 0.76760 D23 2.65860 0.00010 0.11789 0.03385 0.15431 2.81291 D24 -1.53122 0.00043 0.10624 0.03925 0.14964 -1.38158 D25 2.75349 0.00004 0.12726 0.03723 0.16328 2.91677 D26 -1.48223 -0.00009 0.12840 0.03284 0.16113 -1.32110 D27 0.61114 0.00023 0.11675 0.03824 0.15646 0.76760 D28 -1.48223 -0.00009 0.12840 0.03284 0.16113 -1.32110 D29 0.56523 -0.00022 0.12954 0.02845 0.15898 0.72421 D30 2.65860 0.00010 0.11789 0.03385 0.15431 2.81291 D31 -1.31998 -0.00006 0.00452 0.04161 0.04645 -1.27354 D32 1.81224 0.00016 0.01187 0.04635 0.05613 1.86836 D33 2.82942 0.00000 -0.00667 0.04389 0.03954 2.86897 D34 -0.32154 0.00022 0.00068 0.04863 0.04922 -0.27232 D35 0.77774 -0.00010 -0.00068 0.04241 0.04266 0.82039 D36 -2.37323 0.00012 0.00667 0.04715 0.05234 -2.32089 D37 -1.33003 -0.00110 -0.06956 -0.05396 -0.11896 -1.44899 D38 -0.01413 0.00008 -0.00006 -0.00331 -0.00145 -0.01559 D39 3.13389 0.00006 -0.03230 0.00576 -0.02216 3.11173 D40 1.80180 -0.00088 -0.06195 -0.04901 -0.10888 1.69292 D41 3.11770 0.00030 0.00756 0.00163 0.00863 3.12633 D42 -0.01747 0.00028 -0.02469 0.01071 -0.01207 -0.02954 D43 0.16068 0.00016 -0.03111 -0.02282 -0.05686 0.10382 D44 -1.01509 -0.00047 -0.03221 -0.00231 -0.02704 -1.04213 D45 2.12040 -0.00046 -0.00159 -0.01091 -0.00740 2.11300 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.299655 0.001800 NO RMS Displacement 0.104628 0.001200 NO Predicted change in Energy=-6.719291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569366 0.799277 0.238020 2 1 0 -0.796646 0.819493 1.286304 3 1 0 0.254593 1.400369 -0.091007 4 6 0 -1.268740 0.088397 -0.617824 5 1 0 -2.085012 -0.521185 -0.267262 6 6 0 -1.028259 0.041998 -2.109689 7 1 0 -0.393495 0.866374 -2.418116 8 1 0 -1.984198 0.161771 -2.612140 9 6 0 -0.394395 -1.299403 -2.557898 10 1 0 -0.896770 -2.123779 -2.062246 11 1 0 -0.549463 -1.419175 -3.626650 12 6 0 1.092310 -1.345802 -2.287338 13 1 0 1.694914 -0.736220 -2.940073 14 6 0 1.666083 -2.056682 -1.342681 15 1 0 1.081219 -2.657774 -0.675520 16 1 0 2.730174 -2.076898 -1.207534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072829 0.000000 3 H 1.071671 1.827431 0.000000 4 C 1.314132 2.093580 2.078304 0.000000 5 H 2.072707 2.422988 3.032687 1.077397 0.000000 6 C 2.509142 3.491548 2.750628 1.511835 2.197371 7 H 2.662798 3.726587 2.473985 2.147639 3.068016 8 H 3.245239 4.128043 3.591994 2.120038 2.444390 9 C 3.500319 4.407881 3.714230 2.540543 2.951411 10 H 3.733990 4.459335 4.198933 2.668041 2.683691 11 H 4.456187 5.404614 4.593159 3.441391 3.801288 12 C 3.706746 4.585583 3.614843 3.227810 3.854358 13 H 4.193446 5.146880 3.841447 3.854358 4.634437 14 C 3.956305 4.609661 3.938298 3.706746 4.193446 15 H 3.938298 4.412087 4.182521 3.614843 3.841447 16 H 4.609661 5.200650 4.412087 4.585583 5.146880 6 7 8 9 10 6 C 0.000000 7 H 1.085195 0.000000 8 H 1.086564 1.750556 0.000000 9 C 1.549848 2.170283 2.159964 0.000000 10 H 2.170283 3.053022 2.590100 1.085195 0.000000 11 H 2.159964 2.590100 2.363702 1.086564 1.750556 12 C 2.540543 2.668041 3.441391 1.511835 2.147639 13 H 2.951411 2.683691 3.801288 2.197371 3.068016 14 C 3.500319 3.733990 4.456187 2.509142 2.662798 15 H 3.714230 4.198933 4.593159 2.750628 2.473985 16 H 4.407881 4.459335 5.404614 3.491548 3.726587 11 12 13 14 15 11 H 0.000000 12 C 2.120038 0.000000 13 H 2.444390 1.077397 0.000000 14 C 3.245239 1.314132 2.072707 0.000000 15 H 3.591994 2.078304 3.032687 1.071671 0.000000 16 H 4.128043 2.093580 2.422988 1.072829 1.827431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132933 1.973681 -1.098849 2 1 0 0.726300 2.496834 -1.823550 3 1 0 -0.914428 1.880742 -1.305913 4 6 0 0.648255 1.477990 0.003728 5 1 0 1.705788 1.568371 0.188770 6 6 0 -0.132933 0.763437 1.082989 7 1 0 -1.196067 0.948504 0.968337 8 1 0 0.166216 1.170104 2.045150 9 6 0 0.132933 -0.763437 1.082989 10 1 0 1.196067 -0.948504 0.968337 11 1 0 -0.166216 -1.170104 2.045150 12 6 0 -0.648255 -1.477990 0.003728 13 1 0 -1.705788 -1.568371 0.188770 14 6 0 -0.132933 -1.973681 -1.098849 15 1 0 0.914428 -1.880742 -1.305913 16 1 0 -0.726300 -2.496834 -1.823550 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3351514 2.3881598 1.8565494 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.7264843001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.690351460 A.U. after 12 cycles Convg = 0.6832D-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 -0.000429892 0.001216308 -0.001209983 2 1 0.001073325 -0.001379824 0.000439460 3 1 0.001522825 0.002223565 0.001020386 4 6 -0.000773338 -0.001579386 -0.001769974 5 1 0.000252042 0.000136818 -0.000059426 6 6 -0.002426787 0.002487706 0.001888199 7 1 -0.000091724 -0.000590685 0.000606048 8 1 0.000547394 0.000007877 -0.000684084 9 6 0.002589140 -0.002487706 -0.001658597 10 1 0.000601963 0.000590685 0.000115538 11 1 -0.000827426 -0.000007877 0.000288060 12 6 -0.001410968 0.001579386 -0.001319101 13 1 -0.000140041 -0.000136818 0.000217819 14 6 -0.000997486 -0.001216308 -0.000808634 15 1 0.000454420 -0.002223565 0.001775862 16 1 0.000056552 0.001379824 0.001158428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589140 RMS 0.001260430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002067006 RMS 0.000661753 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.33D+00 RLast= 8.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00161 0.01071 0.01113 0.01724 Eigenvalues --- 0.01877 0.03111 0.03850 0.04089 0.04303 Eigenvalues --- 0.05097 0.05131 0.06244 0.06915 0.07318 Eigenvalues --- 0.09097 0.09488 0.10545 0.11460 0.11725 Eigenvalues --- 0.12733 0.13438 0.15799 0.16000 0.16069 Eigenvalues --- 0.16670 0.17877 0.24572 0.27726 0.29435 Eigenvalues --- 0.35557 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37274 0.37306 0.37728 0.43774 Eigenvalues --- 0.50824 0.745711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.11330936D-04. Quartic linear search produced a step of 0.81938. Iteration 1 RMS(Cart)= 0.10836735 RMS(Int)= 0.04016968 Iteration 2 RMS(Cart)= 0.02839244 RMS(Int)= 0.01031758 Iteration 3 RMS(Cart)= 0.00874917 RMS(Int)= 0.00445092 Iteration 4 RMS(Cart)= 0.00003306 RMS(Int)= 0.00445088 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00445088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 0.00018 -0.00043 0.00050 0.00007 2.02742 R2 2.02517 0.00136 0.00011 0.00318 0.00573 2.03090 R3 2.48335 0.00183 -0.00096 0.00143 0.00382 2.48717 R4 7.44230 0.00018 0.20384 0.28671 0.48886 7.93117 R5 7.44230 0.00018 0.20384 0.28671 0.48886 7.93117 R6 2.03599 -0.00029 0.00025 -0.00081 -0.00056 2.03542 R7 2.85695 -0.00107 0.00090 -0.00540 -0.00601 2.85094 R8 2.05072 -0.00067 0.00156 -0.00136 0.00020 2.05092 R9 2.05331 -0.00016 0.00139 -0.00030 0.00109 2.05440 R10 2.92879 0.00207 -0.01221 0.00828 -0.00092 2.92787 R11 2.05072 -0.00067 0.00156 -0.00136 0.00020 2.05092 R12 2.05331 -0.00016 0.00139 -0.00030 0.00109 2.05440 R13 2.85695 -0.00107 0.00090 -0.00540 -0.00601 2.85094 R14 2.03599 -0.00029 0.00025 -0.00081 -0.00056 2.03542 R15 2.48335 0.00183 -0.00096 0.00143 0.00382 2.48717 R16 2.02517 0.00136 0.00011 0.00318 0.00573 2.03090 R17 2.02735 0.00018 -0.00043 0.00050 0.00007 2.02742 A1 2.04015 -0.00063 0.00212 -0.00513 -0.00389 2.03626 A2 2.13390 -0.00030 0.00339 -0.00129 -0.00335 2.13054 A3 1.90920 -0.00137 -0.02428 -0.01716 -0.03905 1.87015 A4 2.10906 0.00094 -0.00556 0.00658 0.00722 2.11628 A5 1.66986 0.00107 0.12041 0.05834 0.16994 1.83980 A6 1.15615 0.00014 -0.08676 -0.05172 -0.13603 1.02012 A7 1.45130 -0.00114 -0.09603 -0.05275 -0.15288 1.29842 A8 2.09136 0.00021 0.00391 0.00040 0.00492 2.09627 A9 2.18292 -0.00048 -0.00482 -0.00228 -0.00835 2.17457 A10 2.00891 0.00027 0.00094 0.00188 0.00344 2.01234 A11 1.92857 -0.00019 0.00213 -0.00611 -0.00465 1.92392 A12 1.88913 0.00069 -0.00307 0.01024 0.01339 1.90252 A13 1.95735 -0.00028 0.00193 -0.00188 -0.00907 1.94827 A14 1.87491 -0.00002 -0.00161 0.00228 -0.00051 1.87440 A15 1.91353 -0.00004 0.00216 -0.00376 0.00221 1.91574 A16 1.89810 -0.00015 -0.00183 -0.00030 -0.00086 1.89724 A17 1.91353 -0.00004 0.00216 -0.00376 0.00221 1.91574 A18 1.89810 -0.00015 -0.00183 -0.00030 -0.00086 1.89724 A19 1.95735 -0.00028 0.00193 -0.00188 -0.00907 1.94827 A20 1.87491 -0.00002 -0.00161 0.00228 -0.00051 1.87440 A21 1.92857 -0.00019 0.00213 -0.00611 -0.00465 1.92392 A22 1.88913 0.00069 -0.00307 0.01024 0.01339 1.90252 A23 2.00891 0.00027 0.00094 0.00188 0.00344 2.01234 A24 2.18292 -0.00048 -0.00482 -0.00228 -0.00835 2.17457 A25 2.09136 0.00021 0.00391 0.00040 0.00492 2.09627 A26 1.15615 0.00014 -0.08676 -0.05172 -0.13603 1.02012 A27 1.66986 0.00107 0.12041 0.05834 0.16994 1.83980 A28 1.90920 -0.00137 -0.02428 -0.01716 -0.03905 1.87015 A29 2.10906 0.00094 -0.00556 0.00658 0.00722 2.11628 A30 2.13390 -0.00030 0.00339 -0.00129 -0.00335 2.13054 A31 2.04015 -0.00063 0.00212 -0.00513 -0.00389 2.03626 A32 1.45130 -0.00114 -0.09603 -0.05275 -0.15288 1.29842 D1 2.11300 -0.00097 -0.00606 -0.00188 0.00156 2.11456 D2 -1.04213 -0.00045 -0.02215 0.01091 0.00012 -1.04201 D3 0.10382 0.00021 -0.04659 -0.01535 -0.06162 0.04220 D4 -0.02954 0.00054 -0.00989 0.01606 0.00917 -0.02037 D5 3.11173 0.00049 -0.01815 0.02013 0.00823 3.11996 D6 3.12633 0.00000 0.00707 0.00260 0.01069 3.13702 D7 -0.01559 -0.00005 -0.00119 0.00666 0.00975 -0.00583 D8 1.69292 -0.00096 -0.08922 -0.03419 -0.11885 1.57407 D9 -1.44899 -0.00101 -0.09748 -0.03013 -0.11980 -1.56879 D10 -2.50467 0.00008 0.12580 0.02930 0.15900 -2.34566 D11 -0.39071 -0.00057 0.17515 0.04545 0.22520 -0.16551 D12 1.72591 -0.00003 0.13526 0.03400 0.15992 1.88583 D13 1.72591 -0.00003 0.13526 0.03400 0.15992 1.88583 D14 -0.39071 -0.00057 0.17515 0.04545 0.22520 -0.16551 D15 -2.50467 0.00008 0.12580 0.02930 0.15900 -2.34566 D16 -0.27232 0.00015 0.04033 0.06451 0.10593 -0.16639 D17 -2.32089 -0.00014 0.04288 0.05914 0.10126 -2.21964 D18 1.86836 -0.00024 0.04599 0.05391 0.09914 1.96750 D19 2.86897 0.00010 0.03240 0.06840 0.10503 2.97399 D20 0.82039 -0.00018 0.03495 0.06303 0.10036 0.92075 D21 -1.27354 -0.00028 0.03806 0.05781 0.09824 -1.17530 D22 0.76760 0.00011 0.12820 -0.00757 0.12387 0.89146 D23 2.81291 -0.00002 0.12644 -0.00712 0.12401 2.93692 D24 -1.38158 0.00057 0.12261 0.00427 0.13446 -1.24712 D25 2.91677 -0.00035 0.13379 -0.01941 0.11327 3.03004 D26 -1.32110 -0.00048 0.13203 -0.01896 0.11341 -1.20769 D27 0.76760 0.00011 0.12820 -0.00757 0.12387 0.89146 D28 -1.32110 -0.00048 0.13203 -0.01896 0.11341 -1.20769 D29 0.72421 -0.00061 0.13027 -0.01851 0.11356 0.83777 D30 2.81291 -0.00002 0.12644 -0.00712 0.12401 2.93692 D31 -1.27354 -0.00028 0.03806 0.05781 0.09824 -1.17530 D32 1.86836 -0.00024 0.04599 0.05391 0.09914 1.96750 D33 2.86897 0.00010 0.03240 0.06840 0.10503 2.97399 D34 -0.27232 0.00015 0.04033 0.06451 0.10593 -0.16639 D35 0.82039 -0.00018 0.03495 0.06303 0.10036 0.92075 D36 -2.32089 -0.00014 0.04288 0.05914 0.10126 -2.21964 D37 -1.44899 -0.00101 -0.09748 -0.03013 -0.11980 -1.56879 D38 -0.01559 -0.00005 -0.00119 0.00666 0.00975 -0.00583 D39 3.11173 0.00049 -0.01815 0.02013 0.00823 3.11996 D40 1.69292 -0.00096 -0.08922 -0.03419 -0.11885 1.57407 D41 3.12633 0.00000 0.00707 0.00260 0.01069 3.13702 D42 -0.02954 0.00054 -0.00989 0.01606 0.00917 -0.02037 D43 0.10382 0.00021 -0.04659 -0.01535 -0.06162 0.04220 D44 -1.04213 -0.00045 -0.02215 0.01091 0.00012 -1.04201 D45 2.11300 -0.00097 -0.00606 -0.00188 0.00156 2.11456 Item Value Threshold Converged? Maximum Force 0.002067 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.393149 0.001800 NO RMS Displacement 0.114302 0.001200 NO Predicted change in Energy=-7.195264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556602 0.891641 0.192144 2 1 0 -0.709249 0.896056 1.254087 3 1 0 0.142904 1.608414 -0.197621 4 6 0 -1.202212 0.065329 -0.603252 5 1 0 -1.896138 -0.648640 -0.192328 6 6 0 -1.051879 0.028109 -2.103934 7 1 0 -0.471933 0.879989 -2.444285 8 1 0 -2.035867 0.101605 -2.560266 9 6 0 -0.381096 -1.285514 -2.578249 10 1 0 -0.895297 -2.137394 -2.144921 11 1 0 -0.483334 -1.359010 -3.658073 12 6 0 1.083872 -1.322734 -2.219757 13 1 0 1.702604 -0.608765 -2.737022 14 6 0 1.618575 -2.149046 -1.345939 15 1 0 1.017933 -2.865819 -0.816359 16 1 0 2.670667 -2.153461 -1.135874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072867 0.000000 3 H 1.074704 1.827860 0.000000 4 C 1.316153 2.093521 2.086860 0.000000 5 H 2.077172 2.426295 3.041713 1.077100 0.000000 6 C 2.502591 3.485259 2.749346 1.508652 2.196589 7 H 2.637813 3.706013 2.440518 2.141583 3.071869 8 H 3.223065 4.115867 3.549593 2.127487 2.487876 9 C 3.527872 4.421960 3.783753 2.529747 2.897168 10 H 3.840786 4.559571 4.347518 2.706091 2.651545 11 H 4.460378 5.409776 4.601360 3.446369 3.809466 12 C 3.662223 4.495098 3.683217 3.125058 3.666787 13 H 3.991897 4.900048 3.714445 3.666787 4.407721 14 C 4.042631 4.631581 4.196992 3.662223 3.991897 15 H 4.196992 4.628348 4.600791 3.683217 3.714445 16 H 4.631581 5.141527 4.628348 4.495098 4.900048 6 7 8 9 10 6 C 0.000000 7 H 1.085300 0.000000 8 H 1.087140 1.750778 0.000000 9 C 1.549364 2.171543 2.159327 0.000000 10 H 2.171543 3.061609 2.546866 1.085300 0.000000 11 H 2.159327 2.546866 2.397694 1.087140 1.750778 12 C 2.529747 2.706091 3.446369 1.508652 2.141583 13 H 2.897168 2.651545 3.809466 2.196589 3.071869 14 C 3.527872 3.840786 4.460378 2.502591 2.637813 15 H 3.783753 4.347518 4.601360 2.749346 2.440518 16 H 4.421960 4.559571 5.409776 3.485259 3.706013 11 12 13 14 15 11 H 0.000000 12 C 2.127487 0.000000 13 H 2.487876 1.077100 0.000000 14 C 3.223065 1.316153 2.077172 0.000000 15 H 3.549593 2.086860 3.041713 1.074704 0.000000 16 H 4.115867 2.093521 2.426295 1.072867 1.827860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198287 2.011566 -1.066308 2 1 0 0.303026 2.552842 -1.845251 3 1 0 -1.265729 1.920872 -1.151927 4 6 0 0.451031 1.496017 -0.044127 5 1 0 1.521666 1.594218 0.020993 6 6 0 -0.198287 0.748876 1.094380 7 1 0 -1.278030 0.842616 1.037443 8 1 0 0.117360 1.193089 2.035079 9 6 0 0.198287 -0.748876 1.094380 10 1 0 1.278030 -0.842616 1.037443 11 1 0 -0.117360 -1.193089 2.035079 12 6 0 -0.451031 -1.496017 -0.044127 13 1 0 -1.521666 -1.594218 0.020993 14 6 0 0.198287 -2.011566 -1.066308 15 1 0 1.265729 -1.920872 -1.151927 16 1 0 -0.303026 -2.552842 -1.845251 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3613260 2.3787668 1.8685925 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.9430278887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691137667 A.U. after 12 cycles Convg = 0.4068D-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 -0.001875765 0.000269576 -0.001544097 2 1 0.001087127 -0.000816555 0.000396488 3 1 -0.000048461 0.000261976 0.001028460 4 6 0.000278303 0.001973590 -0.000060439 5 1 0.000403435 0.000172714 0.000296803 6 6 -0.002164685 0.000719188 0.000884760 7 1 0.000222128 -0.000752469 0.000218498 8 1 0.000384323 -0.000059264 -0.000008779 9 6 0.001555721 -0.000719188 -0.001745964 10 1 0.000131960 0.000752469 0.000282257 11 1 -0.000136385 0.000059264 0.000359417 12 6 -0.000149750 -0.001973590 0.000242240 13 1 0.000145350 -0.000172714 0.000479297 14 6 -0.000830534 -0.000269576 -0.002283187 15 1 0.000985795 -0.000261976 0.000297131 16 1 0.000011437 0.000816555 0.001157116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283187 RMS 0.000916680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001557331 RMS 0.000416867 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.09D+00 RLast= 1.07D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00170 0.01109 0.01116 0.01724 Eigenvalues --- 0.01898 0.03176 0.03537 0.03882 0.03911 Eigenvalues --- 0.05087 0.05145 0.06194 0.06216 0.07158 Eigenvalues --- 0.09014 0.09161 0.10501 0.11441 0.12165 Eigenvalues --- 0.13074 0.13536 0.15444 0.15789 0.16000 Eigenvalues --- 0.16826 0.18605 0.23056 0.27461 0.29298 Eigenvalues --- 0.34961 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37310 0.37629 0.44465 Eigenvalues --- 0.50995 0.730181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00637580D-04. Quartic linear search produced a step of 0.41381. Iteration 1 RMS(Cart)= 0.05686295 RMS(Int)= 0.03029493 Iteration 2 RMS(Cart)= 0.02804113 RMS(Int)= 0.00200135 Iteration 3 RMS(Cart)= 0.00043984 RMS(Int)= 0.00196550 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00196550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02742 0.00023 0.00003 0.00074 0.00077 2.02819 R2 2.03090 -0.00044 0.00237 0.00029 0.00401 2.03490 R3 2.48717 -0.00128 0.00158 -0.00230 0.00102 2.48819 R4 7.93117 0.00054 0.20230 0.21094 0.41241 8.34358 R5 7.93117 0.00054 0.20230 0.21094 0.41241 8.34358 R6 2.03542 -0.00026 -0.00023 -0.00060 -0.00083 2.03459 R7 2.85094 -0.00008 -0.00249 -0.00039 -0.00368 2.84726 R8 2.05092 -0.00054 0.00008 -0.00117 -0.00109 2.04983 R9 2.05440 -0.00035 0.00045 -0.00078 -0.00033 2.05407 R10 2.92787 0.00156 -0.00038 0.00790 0.00893 2.93680 R11 2.05092 -0.00054 0.00008 -0.00117 -0.00109 2.04983 R12 2.05440 -0.00035 0.00045 -0.00078 -0.00033 2.05407 R13 2.85094 -0.00008 -0.00249 -0.00039 -0.00368 2.84726 R14 2.03542 -0.00026 -0.00023 -0.00060 -0.00083 2.03459 R15 2.48717 -0.00128 0.00158 -0.00230 0.00102 2.48819 R16 2.03090 -0.00044 0.00237 0.00029 0.00401 2.03490 R17 2.02742 0.00023 0.00003 0.00074 0.00077 2.02819 A1 2.03626 -0.00028 -0.00161 -0.00466 -0.00723 2.02904 A2 2.13054 0.00012 -0.00139 -0.00024 -0.00520 2.12535 A3 1.87015 -0.00053 -0.01616 -0.00661 -0.02208 1.84808 A4 2.11628 0.00016 0.00299 0.00507 0.01252 2.12880 A5 1.83980 0.00002 0.07032 0.02335 0.08921 1.92901 A6 1.02012 0.00023 -0.05629 -0.02684 -0.07987 0.94024 A7 1.29842 -0.00004 -0.06326 -0.02284 -0.08625 1.21217 A8 2.09627 -0.00062 0.00203 -0.00561 -0.00398 2.09229 A9 2.17457 0.00040 -0.00346 0.00641 0.00376 2.17833 A10 2.01234 0.00022 0.00142 -0.00079 0.00021 2.01255 A11 1.92392 -0.00017 -0.00192 -0.00190 -0.00468 1.91924 A12 1.90252 0.00026 0.00554 0.00318 0.01083 1.91335 A13 1.94827 0.00025 -0.00375 0.00243 -0.00346 1.94482 A14 1.87440 0.00019 -0.00021 0.00148 0.00100 1.87540 A15 1.91574 -0.00051 0.00091 -0.00581 -0.00342 1.91232 A16 1.89724 -0.00002 -0.00036 0.00071 0.00003 1.89727 A17 1.91574 -0.00051 0.00091 -0.00581 -0.00342 1.91232 A18 1.89724 -0.00002 -0.00036 0.00071 0.00003 1.89727 A19 1.94827 0.00025 -0.00375 0.00243 -0.00346 1.94482 A20 1.87440 0.00019 -0.00021 0.00148 0.00100 1.87540 A21 1.92392 -0.00017 -0.00192 -0.00190 -0.00468 1.91924 A22 1.90252 0.00026 0.00554 0.00318 0.01083 1.91335 A23 2.01234 0.00022 0.00142 -0.00079 0.00021 2.01255 A24 2.17457 0.00040 -0.00346 0.00641 0.00376 2.17833 A25 2.09627 -0.00062 0.00203 -0.00561 -0.00398 2.09229 A26 1.02012 0.00023 -0.05629 -0.02684 -0.07987 0.94024 A27 1.83980 0.00002 0.07032 0.02335 0.08921 1.92901 A28 1.87015 -0.00053 -0.01616 -0.00661 -0.02208 1.84808 A29 2.11628 0.00016 0.00299 0.00507 0.01252 2.12880 A30 2.13054 0.00012 -0.00139 -0.00024 -0.00520 2.12535 A31 2.03626 -0.00028 -0.00161 -0.00466 -0.00723 2.02904 A32 1.29842 -0.00004 -0.06326 -0.02284 -0.08625 1.21217 D1 2.11456 -0.00071 0.00065 0.00220 0.00677 2.12133 D2 -1.04201 -0.00018 0.00005 0.01522 0.01928 -1.02273 D3 0.04220 0.00010 -0.02550 -0.00360 -0.02752 0.01468 D4 -0.02037 0.00045 0.00380 0.01095 0.01583 -0.00454 D5 3.11996 0.00080 0.00341 0.01775 0.02305 -3.14017 D6 3.13702 -0.00011 0.00443 -0.00274 0.00265 3.13967 D7 -0.00583 0.00025 0.00404 0.00406 0.00987 0.00403 D8 1.57407 -0.00018 -0.04918 -0.01408 -0.06130 1.51277 D9 -1.56879 0.00018 -0.04957 -0.00728 -0.05408 -1.62286 D10 -2.34566 0.00016 0.06580 0.00569 0.07407 -2.27159 D11 -0.16551 -0.00045 0.09319 0.00982 0.10529 -0.06021 D12 1.88583 -0.00027 0.06618 0.00320 0.06560 1.95144 D13 1.88583 -0.00027 0.06618 0.00320 0.06560 1.95144 D14 -0.16551 -0.00045 0.09319 0.00982 0.10529 -0.06021 D15 -2.34566 0.00016 0.06580 0.00569 0.07407 -2.27159 D16 -0.16639 0.00014 0.04383 0.04205 0.08664 -0.07975 D17 -2.21964 -0.00016 0.04190 0.03947 0.08170 -2.13793 D18 1.96750 -0.00045 0.04102 0.03497 0.07671 2.04421 D19 2.97399 0.00048 0.04346 0.04855 0.09357 3.06756 D20 0.92075 0.00018 0.04153 0.04597 0.08863 1.00938 D21 -1.17530 -0.00011 0.04065 0.04147 0.08363 -1.09167 D22 0.89146 0.00029 0.05126 -0.01076 0.04188 0.93334 D23 2.93692 0.00022 0.05132 -0.01186 0.04117 2.97809 D24 -1.24712 0.00069 0.05564 -0.00593 0.05250 -1.19462 D25 3.03004 -0.00011 0.04687 -0.01560 0.03127 3.06131 D26 -1.20769 -0.00017 0.04693 -0.01670 0.03056 -1.17713 D27 0.89146 0.00029 0.05126 -0.01076 0.04188 0.93334 D28 -1.20769 -0.00017 0.04693 -0.01670 0.03056 -1.17713 D29 0.83777 -0.00024 0.04699 -0.01780 0.02985 0.86761 D30 2.93692 0.00022 0.05132 -0.01186 0.04117 2.97809 D31 -1.17530 -0.00011 0.04065 0.04147 0.08363 -1.09167 D32 1.96750 -0.00045 0.04102 0.03497 0.07671 2.04421 D33 2.97399 0.00048 0.04346 0.04855 0.09357 3.06756 D34 -0.16639 0.00014 0.04383 0.04205 0.08664 -0.07975 D35 0.92075 0.00018 0.04153 0.04597 0.08863 1.00938 D36 -2.21964 -0.00016 0.04190 0.03947 0.08170 -2.13793 D37 -1.56879 0.00018 -0.04957 -0.00728 -0.05408 -1.62286 D38 -0.00583 0.00025 0.00404 0.00406 0.00987 0.00403 D39 3.11996 0.00080 0.00341 0.01775 0.02305 -3.14017 D40 1.57407 -0.00018 -0.04918 -0.01408 -0.06130 1.51277 D41 3.13702 -0.00011 0.00443 -0.00274 0.00265 3.13967 D42 -0.02037 0.00045 0.00380 0.01095 0.01583 -0.00454 D43 0.04220 0.00010 -0.02550 -0.00360 -0.02752 0.01468 D44 -1.04201 -0.00018 0.00005 0.01522 0.01928 -1.02273 D45 2.11456 -0.00071 0.00065 0.00220 0.00677 2.12133 Item Value Threshold Converged? Maximum Force 0.001557 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.257044 0.001800 NO RMS Displacement 0.065947 0.001200 NO Predicted change in Energy=-3.330470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581236 0.960979 0.175258 2 1 0 -0.695951 0.945860 1.242276 3 1 0 0.038964 1.744436 -0.226112 4 6 0 -1.169194 0.072069 -0.597935 5 1 0 -1.780887 -0.698388 -0.160417 6 6 0 -1.054164 0.028153 -2.099601 7 1 0 -0.484085 0.880867 -2.452473 8 1 0 -2.044267 0.091634 -2.543633 9 6 0 -0.376249 -1.285558 -2.578959 10 1 0 -0.898966 -2.138271 -2.159108 11 1 0 -0.464852 -1.349039 -3.660448 12 6 0 1.077879 -1.329474 -2.186856 13 1 0 1.694273 -0.559017 -2.617726 14 6 0 1.610866 -2.218384 -1.374792 15 1 0 1.025718 -3.001841 -0.923852 16 1 0 2.655099 -2.203265 -1.127274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073274 0.000000 3 H 1.076824 1.825921 0.000000 4 C 1.316694 2.091374 2.096357 0.000000 5 H 2.074931 2.418302 3.046894 1.076659 0.000000 6 C 2.503758 3.484056 2.765957 1.506705 2.194635 7 H 2.630746 3.701389 2.444589 2.136080 3.070710 8 H 3.207583 4.108621 3.527395 2.133513 2.524525 9 C 3.560148 4.436584 3.858647 2.529105 2.857818 10 H 3.893015 4.595922 4.437522 2.719539 2.616451 11 H 4.479104 5.418180 4.649525 3.448860 3.795460 12 C 3.684890 4.481357 3.791145 3.088419 3.560515 13 H 3.910125 4.783037 3.710224 3.560515 4.258465 14 C 4.161287 4.709871 4.415233 3.684890 3.910125 15 H 4.415233 4.820850 4.897721 3.791145 3.710224 16 H 4.709871 5.173132 4.820850 4.481357 4.783037 6 7 8 9 10 6 C 0.000000 7 H 1.084725 0.000000 8 H 1.086968 1.750818 0.000000 9 C 1.554088 2.172791 2.163375 0.000000 10 H 2.172791 3.061598 2.536149 1.084725 0.000000 11 H 2.163375 2.536149 2.411922 1.086968 1.750818 12 C 2.529105 2.719539 3.448860 1.506705 2.136080 13 H 2.857818 2.616451 3.795460 2.194635 3.070710 14 C 3.560148 3.893015 4.479104 2.503758 2.630746 15 H 3.858647 4.437522 4.649525 2.765957 2.444589 16 H 4.436584 4.595922 5.418180 3.484056 3.701389 11 12 13 14 15 11 H 0.000000 12 C 2.133513 0.000000 13 H 2.524525 1.076659 0.000000 14 C 3.207583 1.316694 2.074931 0.000000 15 H 3.527395 2.096357 3.046894 1.076824 0.000000 16 H 4.108621 2.091374 2.418302 1.073274 1.825921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168646 2.073797 -1.038818 2 1 0 0.345355 2.563407 -1.843803 3 1 0 -1.244464 2.109082 -1.069173 4 6 0 0.481895 1.467092 -0.068050 5 1 0 1.558423 1.450845 -0.072121 6 6 0 -0.168646 0.758522 1.091642 7 1 0 -1.244406 0.891515 1.050626 8 1 0 0.178131 1.192733 2.025829 9 6 0 0.168646 -0.758522 1.091642 10 1 0 1.244406 -0.891515 1.050626 11 1 0 -0.178131 -1.192733 2.025829 12 6 0 -0.481895 -1.467092 -0.068050 13 1 0 -1.558423 -1.450845 -0.072121 14 6 0 0.168646 -2.073797 -1.038818 15 1 0 1.244464 -2.109082 -1.069173 16 1 0 -0.345355 -2.563407 -1.843803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4616903 2.3184115 1.8444303 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.5639523369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691459848 A.U. after 12 cycles Convg = 0.3256D-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 -0.000715409 0.000235876 -0.000770660 2 1 0.000298229 -0.000104378 0.000123854 3 1 -0.001018351 -0.001482765 0.000405976 4 6 0.000456259 0.002455647 0.000750873 5 1 0.000188029 -0.000062423 0.000360264 6 6 0.000038281 -0.000791592 -0.000657934 7 1 0.000169979 -0.000208129 -0.000355965 8 1 0.000089610 -0.000305845 0.000492461 9 6 -0.000633067 0.000791592 -0.000183220 10 1 -0.000392267 0.000208129 0.000041603 11 1 0.000434427 0.000305845 0.000248639 12 6 0.000555844 -0.002455647 0.000680456 13 1 0.000276984 0.000062423 0.000297363 14 6 -0.000488116 -0.000235876 -0.000931381 15 1 0.000722208 0.001482765 -0.000824785 16 1 0.000017361 0.000104378 0.000322458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455647 RMS 0.000743084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001808105 RMS 0.000457109 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 9.67D-01 RLast= 7.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00167 0.01102 0.01129 0.01722 Eigenvalues --- 0.01896 0.02730 0.03236 0.03453 0.03862 Eigenvalues --- 0.05024 0.05145 0.05867 0.05963 0.06849 Eigenvalues --- 0.08971 0.09093 0.10281 0.11536 0.12650 Eigenvalues --- 0.13484 0.13531 0.14881 0.15728 0.16000 Eigenvalues --- 0.16658 0.19266 0.23452 0.27328 0.29705 Eigenvalues --- 0.34500 0.37102 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.37306 0.37731 0.45458 Eigenvalues --- 0.51207 0.720521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.83528172D-05. Quartic linear search produced a step of 0.26200. Iteration 1 RMS(Cart)= 0.02577202 RMS(Int)= 0.00046971 Iteration 2 RMS(Cart)= 0.00042424 RMS(Int)= 0.00032062 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00032062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02819 0.00009 0.00020 0.00032 0.00052 2.02872 R2 2.03490 -0.00167 0.00105 -0.00302 -0.00177 2.03313 R3 2.48819 -0.00181 0.00027 -0.00231 -0.00177 2.48642 R4 8.34358 0.00022 0.10805 0.05098 0.15890 8.50248 R5 8.34358 0.00022 0.10805 0.05098 0.15890 8.50248 R6 2.03459 0.00008 -0.00022 0.00031 0.00009 2.03468 R7 2.84726 0.00055 -0.00096 0.00173 0.00066 2.84792 R8 2.04983 0.00004 -0.00028 0.00012 -0.00016 2.04967 R9 2.05407 -0.00030 -0.00009 -0.00057 -0.00066 2.05341 R10 2.93680 -0.00040 0.00234 -0.00183 0.00074 2.93754 R11 2.04983 0.00004 -0.00028 0.00012 -0.00016 2.04967 R12 2.05407 -0.00030 -0.00009 -0.00057 -0.00066 2.05341 R13 2.84726 0.00055 -0.00096 0.00173 0.00066 2.84792 R14 2.03459 0.00008 -0.00022 0.00031 0.00009 2.03468 R15 2.48819 -0.00181 0.00027 -0.00231 -0.00177 2.48642 R16 2.03490 -0.00167 0.00105 -0.00302 -0.00177 2.03313 R17 2.02819 0.00009 0.00020 0.00032 0.00052 2.02872 A1 2.02904 0.00012 -0.00189 -0.00078 -0.00287 2.02617 A2 2.12535 0.00021 -0.00136 0.00040 -0.00172 2.12363 A3 1.84808 0.00019 -0.00578 -0.00342 -0.00911 1.83897 A4 2.12880 -0.00033 0.00328 0.00039 0.00456 2.13336 A5 1.92901 -0.00046 0.02337 0.00591 0.02860 1.95762 A6 0.94024 0.00006 -0.02093 -0.00844 -0.02862 0.91162 A7 1.21217 0.00046 -0.02260 -0.00580 -0.02826 1.18391 A8 2.09229 -0.00068 -0.00104 -0.00420 -0.00540 2.08689 A9 2.17833 0.00066 0.00099 0.00543 0.00672 2.18505 A10 2.01255 0.00001 0.00005 -0.00125 -0.00136 2.01119 A11 1.91924 -0.00002 -0.00123 0.00240 0.00100 1.92023 A12 1.91335 -0.00012 0.00284 -0.00363 -0.00064 1.91272 A13 1.94482 0.00041 -0.00091 0.00376 0.00288 1.94770 A14 1.87540 0.00021 0.00026 0.00127 0.00153 1.87693 A15 1.91232 -0.00031 -0.00090 -0.00170 -0.00244 1.90988 A16 1.89727 -0.00017 0.00001 -0.00225 -0.00242 1.89485 A17 1.91232 -0.00031 -0.00090 -0.00170 -0.00244 1.90988 A18 1.89727 -0.00017 0.00001 -0.00225 -0.00242 1.89485 A19 1.94482 0.00041 -0.00091 0.00376 0.00288 1.94770 A20 1.87540 0.00021 0.00026 0.00127 0.00153 1.87693 A21 1.91924 -0.00002 -0.00123 0.00240 0.00100 1.92023 A22 1.91335 -0.00012 0.00284 -0.00363 -0.00064 1.91272 A23 2.01255 0.00001 0.00005 -0.00125 -0.00136 2.01119 A24 2.17833 0.00066 0.00099 0.00543 0.00672 2.18505 A25 2.09229 -0.00068 -0.00104 -0.00420 -0.00540 2.08689 A26 0.94024 0.00006 -0.02093 -0.00844 -0.02862 0.91162 A27 1.92901 -0.00046 0.02337 0.00591 0.02860 1.95762 A28 1.84808 0.00019 -0.00578 -0.00342 -0.00911 1.83897 A29 2.12880 -0.00033 0.00328 0.00039 0.00456 2.13336 A30 2.12535 0.00021 -0.00136 0.00040 -0.00172 2.12363 A31 2.02904 0.00012 -0.00189 -0.00078 -0.00287 2.02617 A32 1.21217 0.00046 -0.02260 -0.00580 -0.02826 1.18391 D1 2.12133 -0.00004 0.00177 -0.00238 -0.00008 2.12125 D2 -1.02273 0.00017 0.00505 0.00500 0.01051 -1.01222 D3 0.01468 -0.00001 -0.00721 -0.00196 -0.00879 0.00589 D4 -0.00454 0.00016 0.00415 0.00158 0.00586 0.00132 D5 -3.14017 0.00046 0.00604 0.00534 0.01152 -3.12865 D6 3.13967 -0.00006 0.00069 -0.00620 -0.00532 3.13435 D7 0.00403 0.00023 0.00259 -0.00244 0.00035 0.00438 D8 1.51277 0.00030 -0.01606 -0.00910 -0.02493 1.48783 D9 -1.62286 0.00060 -0.01417 -0.00533 -0.01927 -1.64213 D10 -2.27159 0.00001 0.01941 0.00714 0.02713 -2.24447 D11 -0.06021 -0.00001 0.02759 0.00759 0.03558 -0.02463 D12 1.95144 -0.00012 0.01719 0.00376 0.02041 1.97185 D13 1.95144 -0.00012 0.01719 0.00376 0.02041 1.97185 D14 -0.06021 -0.00001 0.02759 0.00759 0.03558 -0.02463 D15 -2.27159 0.00001 0.01941 0.00714 0.02713 -2.24447 D16 -0.07975 0.00009 0.02270 0.00305 0.02587 -0.05388 D17 -2.13793 -0.00008 0.02141 0.00225 0.02379 -2.11414 D18 2.04421 -0.00005 0.02010 0.00506 0.02539 2.06960 D19 3.06756 0.00037 0.02451 0.00667 0.03133 3.09889 D20 1.00938 0.00020 0.02322 0.00587 0.02925 1.03863 D21 -1.09167 0.00023 0.02191 0.00868 0.03085 -1.06082 D22 0.93334 0.00027 0.01097 0.01765 0.02878 0.96212 D23 2.97809 0.00025 0.01079 0.01692 0.02786 3.00595 D24 -1.19462 0.00024 0.01375 0.01329 0.02728 -1.16734 D25 3.06131 0.00029 0.00819 0.02201 0.03027 3.09158 D26 -1.17713 0.00027 0.00801 0.02128 0.02935 -1.14778 D27 0.93334 0.00027 0.01097 0.01765 0.02878 0.96212 D28 -1.17713 0.00027 0.00801 0.02128 0.02935 -1.14778 D29 0.86761 0.00025 0.00782 0.02056 0.02844 0.89606 D30 2.97809 0.00025 0.01079 0.01692 0.02786 3.00595 D31 -1.09167 0.00023 0.02191 0.00868 0.03085 -1.06082 D32 2.04421 -0.00005 0.02010 0.00506 0.02539 2.06960 D33 3.06756 0.00037 0.02451 0.00667 0.03133 3.09889 D34 -0.07975 0.00009 0.02270 0.00305 0.02587 -0.05388 D35 1.00938 0.00020 0.02322 0.00587 0.02925 1.03863 D36 -2.13793 -0.00008 0.02141 0.00225 0.02379 -2.11414 D37 -1.62286 0.00060 -0.01417 -0.00533 -0.01927 -1.64213 D38 0.00403 0.00023 0.00259 -0.00244 0.00035 0.00438 D39 -3.14017 0.00046 0.00604 0.00534 0.01152 -3.12865 D40 1.51277 0.00030 -0.01606 -0.00910 -0.02493 1.48783 D41 3.13967 -0.00006 0.00069 -0.00620 -0.00532 3.13435 D42 -0.00454 0.00016 0.00415 0.00158 0.00586 0.00132 D43 0.01468 -0.00001 -0.00721 -0.00196 -0.00879 0.00589 D44 -1.02273 0.00017 0.00505 0.00500 0.01051 -1.01222 D45 2.12133 -0.00004 0.00177 -0.00238 -0.00008 2.12125 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.093200 0.001800 NO RMS Displacement 0.025805 0.001200 NO Predicted change in Energy=-7.195231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592605 0.989179 0.170503 2 1 0 -0.691630 0.966031 1.239226 3 1 0 -0.001263 1.792515 -0.232611 4 6 0 -1.156172 0.079811 -0.595437 5 1 0 -1.733760 -0.709793 -0.145754 6 6 0 -1.056158 0.026853 -2.098237 7 1 0 -0.495441 0.880488 -2.463399 8 1 0 -2.051229 0.078964 -2.531667 9 6 0 -0.374298 -1.284258 -2.580385 10 1 0 -0.905482 -2.137892 -2.173456 11 1 0 -0.451250 -1.336369 -3.663023 12 6 0 1.075893 -1.337216 -2.173745 13 1 0 1.692387 -0.547612 -2.568406 14 6 0 1.610173 -2.246584 -1.387097 15 1 0 1.032999 -3.049920 -0.963945 16 1 0 2.650783 -2.223435 -1.124217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073551 0.000000 3 H 1.075889 1.823730 0.000000 4 C 1.315759 2.089779 2.097335 0.000000 5 H 2.070931 2.410931 3.044772 1.076707 0.000000 6 C 2.507615 3.486201 2.776855 1.507054 2.194078 7 H 2.637933 3.708806 2.460166 2.137037 3.071466 8 H 3.202779 4.105488 3.524809 2.133100 2.532884 9 C 3.575410 4.444539 3.888152 2.532198 2.847029 10 H 3.920537 4.618059 4.475779 2.733349 2.614782 11 H 4.485986 5.421335 4.664775 3.451458 3.795867 12 C 3.700203 4.480788 3.837119 3.079145 3.521442 13 H 3.883882 4.740540 3.714913 3.521442 4.199289 14 C 4.212898 4.745183 4.499320 3.700203 3.883882 15 H 4.499320 4.894504 5.005369 3.837119 3.714913 16 H 4.745183 5.189440 4.894504 4.480788 4.740540 6 7 8 9 10 6 C 0.000000 7 H 1.084638 0.000000 8 H 1.086620 1.751450 0.000000 9 C 1.554481 2.171286 2.161676 0.000000 10 H 2.171286 3.059872 2.521012 1.084638 0.000000 11 H 2.161676 2.521012 2.417243 1.086620 1.751450 12 C 2.532198 2.733349 3.451458 1.507054 2.137037 13 H 2.847029 2.614782 3.795867 2.194078 3.071466 14 C 3.575410 3.920537 4.485986 2.507615 2.637933 15 H 3.888152 4.475779 4.664775 2.776855 2.460166 16 H 4.444539 4.618059 5.421335 3.486201 3.708806 11 12 13 14 15 11 H 0.000000 12 C 2.133100 0.000000 13 H 2.532884 1.076707 0.000000 14 C 3.202779 1.315759 2.070931 0.000000 15 H 3.524809 2.097335 3.044772 1.075889 0.000000 16 H 4.105488 2.089779 2.410931 1.073551 1.823730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155868 2.100674 -1.028572 2 1 0 0.361708 2.569385 -1.844009 3 1 0 -1.228737 2.180284 -1.040843 4 6 0 0.489443 1.459702 -0.077810 5 1 0 1.564012 1.400848 -0.111504 6 6 0 -0.155868 0.761451 1.091478 7 1 0 -1.230004 0.909833 1.065902 8 1 0 0.211894 1.189902 2.019877 9 6 0 0.155868 -0.761451 1.091478 10 1 0 1.230004 -0.909833 1.065902 11 1 0 -0.211894 -1.189902 2.019877 12 6 0 -0.489443 -1.459702 -0.077810 13 1 0 -1.564012 -1.400848 -0.111504 14 6 0 0.155868 -2.100674 -1.028572 15 1 0 1.228737 -2.180284 -1.040843 16 1 0 -0.361708 -2.569385 -1.844009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035423 2.2907199 1.8297537 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.3448412669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691541565 A.U. after 10 cycles Convg = 0.9363D-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 0.000407070 0.000512737 0.000233089 2 1 -0.000202568 0.000151988 -0.000080365 3 1 -0.000774111 -0.001000086 -0.000270501 4 6 0.000046079 0.000543068 0.000395480 5 1 -0.000066669 -0.000151715 0.000087429 6 6 0.000822738 -0.000416407 -0.000529472 7 1 0.000007450 0.000124729 -0.000217987 8 1 -0.000069453 -0.000135085 0.000261740 9 6 -0.000773437 0.000416407 0.000599194 10 1 -0.000208004 -0.000124729 -0.000065638 11 1 0.000269922 0.000135085 0.000021766 12 6 0.000357502 -0.000543068 0.000175270 13 1 0.000104652 0.000151715 -0.000033714 14 6 0.000084068 -0.000512737 0.000461486 15 1 0.000003006 0.001000086 -0.000820006 16 1 -0.000008246 -0.000151988 -0.000217771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000086 RMS 0.000408249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000920927 RMS 0.000221611 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.14D+00 RLast= 2.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00170 0.01050 0.01133 0.01730 Eigenvalues --- 0.01891 0.02867 0.03141 0.03614 0.03839 Eigenvalues --- 0.05035 0.05131 0.05847 0.06623 0.06962 Eigenvalues --- 0.08984 0.09140 0.10222 0.11075 0.12816 Eigenvalues --- 0.13545 0.13664 0.14424 0.15703 0.16000 Eigenvalues --- 0.16620 0.19518 0.22986 0.27281 0.29269 Eigenvalues --- 0.34331 0.37102 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37288 0.37339 0.37696 0.40988 Eigenvalues --- 0.51301 0.697961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77143692D-05. Quartic linear search produced a step of 0.28172. Iteration 1 RMS(Cart)= 0.02519661 RMS(Int)= 0.00030963 Iteration 2 RMS(Cart)= 0.00038660 RMS(Int)= 0.00013814 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 -0.00006 0.00015 -0.00008 0.00006 2.02878 R2 2.03313 -0.00092 -0.00050 -0.00056 -0.00097 2.03216 R3 2.48642 -0.00048 -0.00050 0.00035 0.00000 2.48642 R4 8.50248 0.00004 0.04477 0.11999 0.16467 8.66715 R5 8.50248 0.00004 0.04477 0.11999 0.16467 8.66715 R6 2.03468 0.00018 0.00003 0.00065 0.00067 2.03535 R7 2.84792 0.00018 0.00019 -0.00042 -0.00025 2.84768 R8 2.04967 0.00018 -0.00005 0.00044 0.00039 2.05006 R9 2.05341 -0.00005 -0.00019 0.00022 0.00004 2.05345 R10 2.93754 -0.00054 0.00021 -0.00312 -0.00274 2.93480 R11 2.04967 0.00018 -0.00005 0.00044 0.00039 2.05006 R12 2.05341 -0.00005 -0.00019 0.00022 0.00004 2.05345 R13 2.84792 0.00018 0.00019 -0.00042 -0.00025 2.84768 R14 2.03468 0.00018 0.00003 0.00065 0.00067 2.03535 R15 2.48642 -0.00048 -0.00050 0.00035 0.00000 2.48642 R16 2.03313 -0.00092 -0.00050 -0.00056 -0.00097 2.03216 R17 2.02872 -0.00006 0.00015 -0.00008 0.00006 2.02878 A1 2.02617 0.00020 -0.00081 0.00186 0.00086 2.02703 A2 2.12363 0.00005 -0.00048 -0.00149 -0.00221 2.12142 A3 1.83897 0.00028 -0.00257 0.00457 0.00192 1.84089 A4 2.13336 -0.00025 0.00129 -0.00035 0.00134 2.13470 A5 1.95762 -0.00030 0.00806 0.01622 0.02399 1.98160 A6 0.91162 -0.00008 -0.00806 -0.02305 -0.03083 0.88079 A7 1.18391 0.00030 -0.00796 -0.01605 -0.02395 1.15996 A8 2.08689 -0.00008 -0.00152 0.00084 -0.00077 2.08612 A9 2.18505 0.00014 0.00189 0.00006 0.00213 2.18718 A10 2.01119 -0.00006 -0.00038 -0.00088 -0.00135 2.00984 A11 1.92023 0.00006 0.00028 0.00083 0.00102 1.92125 A12 1.91272 -0.00018 -0.00018 -0.00177 -0.00193 1.91078 A13 1.94770 0.00014 0.00081 -0.00157 -0.00064 1.94705 A14 1.87693 0.00005 0.00043 -0.00014 0.00030 1.87723 A15 1.90988 0.00002 -0.00069 0.00253 0.00188 1.91176 A16 1.89485 -0.00009 -0.00068 0.00017 -0.00062 1.89423 A17 1.90988 0.00002 -0.00069 0.00253 0.00188 1.91176 A18 1.89485 -0.00009 -0.00068 0.00017 -0.00062 1.89423 A19 1.94770 0.00014 0.00081 -0.00157 -0.00064 1.94705 A20 1.87693 0.00005 0.00043 -0.00014 0.00030 1.87723 A21 1.92023 0.00006 0.00028 0.00083 0.00102 1.92125 A22 1.91272 -0.00018 -0.00018 -0.00177 -0.00193 1.91078 A23 2.01119 -0.00006 -0.00038 -0.00088 -0.00135 2.00984 A24 2.18505 0.00014 0.00189 0.00006 0.00213 2.18718 A25 2.08689 -0.00008 -0.00152 0.00084 -0.00077 2.08612 A26 0.91162 -0.00008 -0.00806 -0.02305 -0.03083 0.88079 A27 1.95762 -0.00030 0.00806 0.01622 0.02399 1.98160 A28 1.83897 0.00028 -0.00257 0.00457 0.00192 1.84089 A29 2.13336 -0.00025 0.00129 -0.00035 0.00134 2.13470 A30 2.12363 0.00005 -0.00048 -0.00149 -0.00221 2.12142 A31 2.02617 0.00020 -0.00081 0.00186 0.00086 2.02703 A32 1.18391 0.00030 -0.00796 -0.01605 -0.02395 1.15996 D1 2.12125 0.00022 -0.00002 0.01374 0.01400 2.13525 D2 -1.01222 0.00020 0.00296 0.01225 0.01547 -0.99675 D3 0.00589 -0.00007 -0.00248 -0.00717 -0.00947 -0.00358 D4 0.00132 -0.00004 0.00165 -0.00030 0.00142 0.00274 D5 -3.12865 0.00000 0.00325 -0.00229 0.00103 -3.12762 D6 3.13435 -0.00002 -0.00150 0.00129 -0.00012 3.13422 D7 0.00438 0.00003 0.00010 -0.00070 -0.00051 0.00387 D8 1.48783 0.00026 -0.00702 -0.00828 -0.01524 1.47260 D9 -1.64213 0.00031 -0.00543 -0.01026 -0.01562 -1.65775 D10 -2.24447 0.00000 0.00764 0.01340 0.02116 -2.22330 D11 -0.02463 0.00026 0.01002 0.02964 0.03988 0.01525 D12 1.97185 0.00014 0.00575 0.01618 0.02180 1.99364 D13 1.97185 0.00014 0.00575 0.01618 0.02180 1.99364 D14 -0.02463 0.00026 0.01002 0.02964 0.03988 0.01525 D15 -2.24447 0.00000 0.00764 0.01340 0.02116 -2.22330 D16 -0.05388 -0.00001 0.00729 0.02609 0.03342 -0.02046 D17 -2.11414 0.00000 0.00670 0.02684 0.03361 -2.08054 D18 2.06960 0.00015 0.00715 0.02882 0.03608 2.10568 D19 3.09889 0.00003 0.00883 0.02418 0.03305 3.13194 D20 1.03863 0.00005 0.00824 0.02492 0.03324 1.07186 D21 -1.06082 0.00019 0.00869 0.02690 0.03571 -1.02511 D22 0.96212 -0.00001 0.00811 0.00173 0.00989 0.97201 D23 3.00595 0.00001 0.00785 0.00307 0.01095 3.01690 D24 -1.16734 -0.00019 0.00769 -0.00002 0.00773 -1.15961 D25 3.09158 0.00017 0.00853 0.00348 0.01205 3.10363 D26 -1.14778 0.00019 0.00827 0.00481 0.01311 -1.13467 D27 0.96212 -0.00001 0.00811 0.00173 0.00989 0.97201 D28 -1.14778 0.00019 0.00827 0.00481 0.01311 -1.13467 D29 0.89606 0.00021 0.00801 0.00615 0.01417 0.91023 D30 3.00595 0.00001 0.00785 0.00307 0.01095 3.01690 D31 -1.06082 0.00019 0.00869 0.02690 0.03571 -1.02511 D32 2.06960 0.00015 0.00715 0.02882 0.03608 2.10568 D33 3.09889 0.00003 0.00883 0.02418 0.03305 3.13194 D34 -0.05388 -0.00001 0.00729 0.02609 0.03342 -0.02046 D35 1.03863 0.00005 0.00824 0.02492 0.03324 1.07186 D36 -2.11414 0.00000 0.00670 0.02684 0.03361 -2.08054 D37 -1.64213 0.00031 -0.00543 -0.01026 -0.01562 -1.65775 D38 0.00438 0.00003 0.00010 -0.00070 -0.00051 0.00387 D39 -3.12865 0.00000 0.00325 -0.00229 0.00103 -3.12762 D40 1.48783 0.00026 -0.00702 -0.00828 -0.01524 1.47260 D41 3.13435 -0.00002 -0.00150 0.00129 -0.00012 3.13422 D42 0.00132 -0.00004 0.00165 -0.00030 0.00142 0.00274 D43 0.00589 -0.00007 -0.00248 -0.00717 -0.00947 -0.00358 D44 -1.01222 0.00020 0.00296 0.01225 0.01547 -0.99675 D45 2.12125 0.00022 -0.00002 0.01374 0.01400 2.13525 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.087419 0.001800 NO RMS Displacement 0.025255 0.001200 NO Predicted change in Energy=-3.067983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609966 1.017283 0.167850 2 1 0 -0.704730 0.992563 1.236959 3 1 0 -0.047523 1.838566 -0.239066 4 6 0 -1.144940 0.086140 -0.592409 5 1 0 -1.693937 -0.720644 -0.136598 6 6 0 -1.050385 0.027884 -2.095235 7 1 0 -0.491590 0.880369 -2.466595 8 1 0 -2.047895 0.078119 -2.523298 9 6 0 -0.373392 -1.285289 -2.573942 10 1 0 -0.909779 -2.137774 -2.170891 11 1 0 -0.444471 -1.335524 -3.657090 12 6 0 1.075005 -1.343545 -2.162146 13 1 0 1.687746 -0.536760 -2.527809 14 6 0 1.613459 -2.274688 -1.404348 15 1 0 1.042334 -3.095971 -1.009711 16 1 0 2.653012 -2.249968 -1.137323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073584 0.000000 3 H 1.075374 1.823812 0.000000 4 C 1.315758 2.088534 2.097659 0.000000 5 H 2.070766 2.408375 3.044789 1.077062 0.000000 6 C 2.508871 3.486201 2.780228 1.506925 2.193334 7 H 2.640656 3.711378 2.465203 2.137813 3.072096 8 H 3.192483 4.096319 3.509755 2.131602 2.541584 9 C 3.588207 4.452118 3.913605 2.530331 2.829011 10 H 3.938780 4.631900 4.504078 2.737280 2.600290 11 H 4.493691 5.425812 4.681379 3.450226 3.785909 12 C 3.720419 4.492078 3.883830 3.071844 3.486816 13 H 3.867959 4.715532 3.727155 3.486816 4.145779 14 C 4.272294 4.798482 4.586459 3.720419 3.867959 15 H 4.586459 4.981552 5.111882 3.883830 3.727155 16 H 4.798482 5.236950 4.981552 4.492078 4.715532 6 7 8 9 10 6 C 0.000000 7 H 1.084847 0.000000 8 H 1.086640 1.751829 0.000000 9 C 1.553030 2.171536 2.159955 0.000000 10 H 2.171536 3.061293 2.515886 1.084847 0.000000 11 H 2.159955 2.515886 2.419678 1.086640 1.751829 12 C 2.530331 2.737280 3.450226 1.506925 2.137813 13 H 2.829011 2.600290 3.785909 2.193334 3.072096 14 C 3.588207 3.938780 4.493691 2.508871 2.640656 15 H 3.913605 4.504078 4.681379 2.780228 2.465203 16 H 4.452118 4.631900 5.425812 3.486201 3.711378 11 12 13 14 15 11 H 0.000000 12 C 2.131602 0.000000 13 H 2.541584 1.077062 0.000000 14 C 3.192483 1.315758 2.070766 0.000000 15 H 3.509755 2.097659 3.044789 1.075374 0.000000 16 H 4.096319 2.088534 2.408375 1.073584 1.823812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154505 2.130552 -1.015829 2 1 0 0.364397 2.592995 -1.834040 3 1 0 -1.223865 2.243878 -1.008310 4 6 0 0.487799 1.456403 -0.086212 5 1 0 1.559595 1.365479 -0.141417 6 6 0 -0.154505 0.760989 1.086249 7 1 0 -1.228458 0.913109 1.066843 8 1 0 0.220602 1.189557 2.011673 9 6 0 0.154505 -0.760989 1.086249 10 1 0 1.228458 -0.913109 1.066843 11 1 0 -0.220602 -1.189557 2.011673 12 6 0 -0.487799 -1.456403 -0.086212 13 1 0 -1.559595 -1.365479 -0.141417 14 6 0 0.154505 -2.130552 -1.015829 15 1 0 1.223865 -2.243878 -1.008310 16 1 0 -0.364397 -2.592995 -1.834040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5767951 2.2569064 1.8148433 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.1690581174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691579684 A.U. after 10 cycles Convg = 0.6269D-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 0.000282570 0.000039317 0.000452955 2 1 -0.000222465 0.000384342 -0.000088056 3 1 -0.000526592 -0.000777361 -0.000433503 4 6 0.000067205 0.000301646 0.000635267 5 1 0.000008862 0.000077665 -0.000000817 6 6 0.000205341 -0.000300577 -0.000270159 7 1 -0.000050034 -0.000029659 -0.000150960 8 1 -0.000098747 -0.000037943 0.000091347 9 6 -0.000323156 0.000300577 0.000103544 10 1 -0.000125648 0.000029659 -0.000097493 11 1 0.000119038 0.000037943 -0.000062650 12 6 0.000576534 -0.000301646 0.000275117 13 1 -0.000003724 -0.000077665 0.000008083 14 6 0.000332860 -0.000039317 0.000417394 15 1 -0.000233179 0.000777361 -0.000640977 16 1 -0.000008865 -0.000384342 -0.000239094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777361 RMS 0.000310740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000539030 RMS 0.000182480 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 Trust test= 1.24D+00 RLast= 2.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00185 0.00960 0.01135 0.01767 Eigenvalues --- 0.01888 0.02912 0.03029 0.03761 0.03829 Eigenvalues --- 0.05090 0.05416 0.05722 0.05973 0.06882 Eigenvalues --- 0.08974 0.09122 0.10104 0.10440 0.12961 Eigenvalues --- 0.13521 0.13912 0.14105 0.15711 0.16000 Eigenvalues --- 0.16550 0.19781 0.22474 0.27246 0.28692 Eigenvalues --- 0.34188 0.36883 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37359 0.37733 0.38674 Eigenvalues --- 0.51408 0.687001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.82952462D-05. Quartic linear search produced a step of 0.47319. Iteration 1 RMS(Cart)= 0.02236942 RMS(Int)= 0.00024760 Iteration 2 RMS(Cart)= 0.00028178 RMS(Int)= 0.00013650 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02878 -0.00008 0.00003 -0.00014 -0.00012 2.02867 R2 2.03216 -0.00054 -0.00046 -0.00180 -0.00216 2.03000 R3 2.48642 -0.00040 0.00000 -0.00097 -0.00082 2.48561 R4 8.66715 0.00004 0.07792 0.04924 0.12708 8.79423 R5 8.66715 0.00004 0.07792 0.04924 0.12708 8.79423 R6 2.03535 -0.00006 0.00032 -0.00002 0.00030 2.03565 R7 2.84768 0.00035 -0.00012 0.00205 0.00192 2.84959 R8 2.05006 0.00000 0.00019 -0.00007 0.00012 2.05018 R9 2.05345 0.00005 0.00002 0.00022 0.00024 2.05369 R10 2.93480 -0.00018 -0.00130 -0.00101 -0.00215 2.93266 R11 2.05006 0.00000 0.00019 -0.00007 0.00012 2.05018 R12 2.05345 0.00005 0.00002 0.00022 0.00024 2.05369 R13 2.84768 0.00035 -0.00012 0.00205 0.00192 2.84959 R14 2.03535 -0.00006 0.00032 -0.00002 0.00030 2.03565 R15 2.48642 -0.00040 0.00000 -0.00097 -0.00082 2.48561 R16 2.03216 -0.00054 -0.00046 -0.00180 -0.00216 2.03000 R17 2.02878 -0.00008 0.00003 -0.00014 -0.00012 2.02867 A1 2.02703 0.00007 0.00041 0.00152 0.00173 2.02876 A2 2.12142 0.00015 -0.00105 0.00135 0.00015 2.12157 A3 1.84089 0.00038 0.00091 0.00464 0.00544 1.84634 A4 2.13470 -0.00023 0.00063 -0.00289 -0.00189 2.13280 A5 1.98160 -0.00034 0.01135 0.00504 0.01605 1.99765 A6 0.88079 -0.00005 -0.01459 -0.01284 -0.02716 0.85362 A7 1.15996 0.00034 -0.01133 -0.00512 -0.01640 1.14356 A8 2.08612 -0.00007 -0.00037 -0.00044 -0.00089 2.08523 A9 2.18718 0.00008 0.00101 0.00105 0.00222 2.18939 A10 2.00984 -0.00001 -0.00064 -0.00059 -0.00131 2.00853 A11 1.92125 0.00002 0.00048 0.00032 0.00072 1.92197 A12 1.91078 -0.00010 -0.00091 -0.00224 -0.00310 1.90769 A13 1.94705 0.00017 -0.00030 0.00440 0.00415 1.95120 A14 1.87723 0.00002 0.00014 -0.00046 -0.00031 1.87692 A15 1.91176 -0.00011 0.00089 -0.00150 -0.00056 1.91120 A16 1.89423 -0.00001 -0.00029 -0.00072 -0.00110 1.89313 A17 1.91176 -0.00011 0.00089 -0.00150 -0.00056 1.91120 A18 1.89423 -0.00001 -0.00029 -0.00072 -0.00110 1.89313 A19 1.94705 0.00017 -0.00030 0.00440 0.00415 1.95120 A20 1.87723 0.00002 0.00014 -0.00046 -0.00031 1.87692 A21 1.92125 0.00002 0.00048 0.00032 0.00072 1.92197 A22 1.91078 -0.00010 -0.00091 -0.00224 -0.00310 1.90769 A23 2.00984 -0.00001 -0.00064 -0.00059 -0.00131 2.00853 A24 2.18718 0.00008 0.00101 0.00105 0.00222 2.18939 A25 2.08612 -0.00007 -0.00037 -0.00044 -0.00089 2.08523 A26 0.88079 -0.00005 -0.01459 -0.01284 -0.02716 0.85362 A27 1.98160 -0.00034 0.01135 0.00504 0.01605 1.99765 A28 1.84089 0.00038 0.00091 0.00464 0.00544 1.84634 A29 2.13470 -0.00023 0.00063 -0.00289 -0.00189 2.13280 A30 2.12142 0.00015 -0.00105 0.00135 0.00015 2.12157 A31 2.02703 0.00007 0.00041 0.00152 0.00173 2.02876 A32 1.15996 0.00034 -0.01133 -0.00512 -0.01640 1.14356 D1 2.13525 0.00024 0.00662 0.00600 0.01291 2.14816 D2 -0.99675 0.00018 0.00732 0.00715 0.01476 -0.98199 D3 -0.00358 -0.00006 -0.00448 -0.00605 -0.01031 -0.01389 D4 0.00274 -0.00013 0.00067 -0.00017 0.00059 0.00333 D5 -3.12762 -0.00012 0.00049 -0.00302 -0.00243 -3.13004 D6 3.13422 -0.00007 -0.00006 -0.00138 -0.00135 3.13288 D7 0.00387 -0.00006 -0.00024 -0.00424 -0.00436 -0.00049 D8 1.47260 0.00026 -0.00721 -0.00353 -0.01067 1.46192 D9 -1.65775 0.00027 -0.00739 -0.00639 -0.01369 -1.67144 D10 -2.22330 0.00011 0.01001 0.01683 0.02687 -2.19644 D11 0.01525 0.00027 0.01887 0.02589 0.04496 0.06021 D12 1.99364 0.00021 0.01031 0.01704 0.02729 2.02093 D13 1.99364 0.00021 0.01031 0.01704 0.02729 2.02093 D14 0.01525 0.00027 0.01887 0.02589 0.04496 0.06021 D15 -2.22330 0.00011 0.01001 0.01683 0.02687 -2.19644 D16 -0.02046 -0.00002 0.01581 0.00372 0.01957 -0.00089 D17 -2.08054 0.00000 0.01590 0.00543 0.02139 -2.05914 D18 2.10568 -0.00002 0.01707 0.00501 0.02218 2.12786 D19 3.13194 -0.00001 0.01564 0.00097 0.01667 -3.13457 D20 1.07186 0.00001 0.01573 0.00269 0.01849 1.09035 D21 -1.02511 -0.00001 0.01690 0.00227 0.01928 -1.00583 D22 0.97201 0.00006 0.00468 0.02039 0.02514 0.99715 D23 3.01690 0.00002 0.00518 0.01859 0.02383 3.04073 D24 -1.15961 0.00000 0.00366 0.01808 0.02184 -1.13777 D25 3.10363 0.00013 0.00570 0.02270 0.02844 3.13207 D26 -1.13467 0.00009 0.00620 0.02090 0.02713 -1.10754 D27 0.97201 0.00006 0.00468 0.02039 0.02514 0.99715 D28 -1.13467 0.00009 0.00620 0.02090 0.02713 -1.10754 D29 0.91023 0.00005 0.00670 0.01909 0.02582 0.93604 D30 3.01690 0.00002 0.00518 0.01859 0.02383 3.04073 D31 -1.02511 -0.00001 0.01690 0.00227 0.01928 -1.00583 D32 2.10568 -0.00002 0.01707 0.00501 0.02218 2.12786 D33 3.13194 -0.00001 0.01564 0.00097 0.01667 -3.13457 D34 -0.02046 -0.00002 0.01581 0.00372 0.01957 -0.00089 D35 1.07186 0.00001 0.01573 0.00269 0.01849 1.09035 D36 -2.08054 0.00000 0.01590 0.00543 0.02139 -2.05914 D37 -1.65775 0.00027 -0.00739 -0.00639 -0.01369 -1.67144 D38 0.00387 -0.00006 -0.00024 -0.00424 -0.00436 -0.00049 D39 -3.12762 -0.00012 0.00049 -0.00302 -0.00243 -3.13004 D40 1.47260 0.00026 -0.00721 -0.00353 -0.01067 1.46192 D41 3.13422 -0.00007 -0.00006 -0.00138 -0.00135 3.13288 D42 0.00274 -0.00013 0.00067 -0.00017 0.00059 0.00333 D43 -0.00358 -0.00006 -0.00448 -0.00605 -0.01031 -0.01389 D44 -0.99675 0.00018 0.00732 0.00715 0.01476 -0.98199 D45 2.13525 0.00024 0.00662 0.00600 0.01291 2.14816 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.073523 0.001800 NO RMS Displacement 0.022395 0.001200 NO Predicted change in Energy=-2.980041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622160 1.041708 0.165122 2 1 0 -0.710466 1.021050 1.234808 3 1 0 -0.084543 1.873403 -0.251078 4 6 0 -1.134582 0.091565 -0.586365 5 1 0 -1.658660 -0.726953 -0.121847 6 6 0 -1.050573 0.025381 -2.090508 7 1 0 -0.503025 0.880890 -2.471720 8 1 0 -2.052984 0.065405 -2.508397 9 6 0 -0.368872 -1.282786 -2.572543 10 1 0 -0.910799 -2.138295 -2.183380 11 1 0 -0.428725 -1.322810 -3.656922 12 6 0 1.077250 -1.348969 -2.150367 13 1 0 1.689894 -0.530452 -2.489632 14 6 0 1.614951 -2.299112 -1.416754 15 1 0 1.043348 -3.130808 -1.048618 16 1 0 2.652896 -2.278455 -1.143449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073524 0.000000 3 H 1.074231 1.823772 0.000000 4 C 1.315326 2.088178 2.095221 0.000000 5 H 2.069986 2.407301 3.042433 1.077221 0.000000 6 C 2.510841 3.487800 2.780630 1.507940 2.193490 7 H 2.644426 3.714973 2.468088 2.139267 3.072874 8 H 3.185613 4.089889 3.498444 2.130341 2.545377 9 C 3.600310 4.463213 3.928304 2.533783 2.824609 10 H 3.963734 4.658927 4.528820 2.751874 2.607892 11 H 4.498486 5.431581 4.683376 3.453550 3.790058 12 C 3.736953 4.502480 3.916726 3.068133 3.462224 13 H 3.855515 4.694714 3.733399 3.462224 4.105829 14 C 4.320657 4.843741 4.653704 3.736953 3.855515 15 H 4.653704 5.052506 5.191371 3.916726 3.733399 16 H 4.843741 5.277788 5.052506 4.502480 4.694714 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 H 1.086766 1.751780 0.000000 9 C 1.551894 2.170174 2.158232 0.000000 10 H 2.170174 3.060212 2.503301 1.084909 0.000000 11 H 2.158232 2.503301 2.425792 1.086766 1.751780 12 C 2.533783 2.751874 3.453550 1.507940 2.139267 13 H 2.824609 2.607892 3.790058 2.193490 3.072874 14 C 3.600310 3.963734 4.498486 2.510841 2.644426 15 H 3.928304 4.528820 4.683376 2.780630 2.468088 16 H 4.463213 4.658927 5.431581 3.487800 3.714973 11 12 13 14 15 11 H 0.000000 12 C 2.130341 0.000000 13 H 2.545377 1.077221 0.000000 14 C 3.185613 1.315326 2.069986 0.000000 15 H 3.498444 2.095221 3.042433 1.074231 0.000000 16 H 4.089889 2.088178 2.407301 1.073524 1.823772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142680 2.155611 -1.005387 2 1 0 0.374676 2.612160 -1.827798 3 1 0 -1.207029 2.297970 -0.975954 4 6 0 0.495753 1.451754 -0.095953 5 1 0 1.563379 1.330528 -0.172654 6 6 0 -0.142680 0.762717 1.083671 7 1 0 -1.214491 0.930718 1.078803 8 1 0 0.251103 1.186619 2.003619 9 6 0 0.142680 -0.762717 1.083671 10 1 0 1.214491 -0.930718 1.078803 11 1 0 -0.251103 -1.186619 2.003619 12 6 0 -0.495753 -1.451754 -0.095953 13 1 0 -1.563379 -1.330528 -0.172654 14 6 0 0.142680 -2.155611 -1.005387 15 1 0 1.207029 -2.297970 -0.975954 16 1 0 -0.374676 -2.612160 -1.827798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6317512 2.2289347 1.8008774 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.9590674467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691615692 A.U. after 10 cycles Convg = 0.5924D-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 0.000408473 -0.000208075 0.000502459 2 1 -0.000243459 0.000446127 -0.000095493 3 1 -0.000091703 0.000044199 -0.000521892 4 6 -0.000272835 -0.000904543 0.000131599 5 1 0.000013522 0.000120914 -0.000071564 6 6 0.000223110 0.000366174 0.000123294 7 1 -0.000059705 0.000075244 0.000051458 8 1 0.000006239 -0.000004082 -0.000108295 9 6 0.000041873 -0.000366174 0.000251448 10 1 0.000068417 -0.000075244 -0.000039138 11 1 -0.000104181 0.000004082 -0.000030216 12 6 0.000215018 0.000904543 -0.000213364 13 1 -0.000071978 -0.000120914 -0.000011106 14 6 0.000337565 0.000208075 0.000552599 15 1 -0.000461477 -0.000044199 -0.000260423 16 1 -0.000008879 -0.000446127 -0.000261367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904543 RMS 0.000300372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327573 RMS 0.000145173 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Trust test= 1.21D+00 RLast= 2.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00187 0.01030 0.01139 0.01823 Eigenvalues --- 0.01887 0.02937 0.02938 0.03805 0.03866 Eigenvalues --- 0.04046 0.05044 0.05432 0.05615 0.06850 Eigenvalues --- 0.09006 0.09184 0.10041 0.11268 0.13069 Eigenvalues --- 0.13541 0.13869 0.15405 0.15736 0.16000 Eigenvalues --- 0.16565 0.19981 0.23078 0.27215 0.29747 Eigenvalues --- 0.34092 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37250 0.37317 0.37422 0.37899 0.41172 Eigenvalues --- 0.51513 0.698781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66657370D-05. Quartic linear search produced a step of 0.34876. Iteration 1 RMS(Cart)= 0.02337310 RMS(Int)= 0.00026784 Iteration 2 RMS(Cart)= 0.00031944 RMS(Int)= 0.00014343 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 -0.00008 -0.00004 -0.00018 -0.00022 2.02845 R2 2.03000 0.00029 -0.00075 0.00076 0.00013 2.03013 R3 2.48561 0.00028 -0.00028 0.00069 0.00059 2.48619 R4 8.79423 -0.00004 0.04432 0.09335 0.13757 8.93179 R5 8.79423 -0.00004 0.04432 0.09335 0.13757 8.93179 R6 2.03565 -0.00013 0.00010 -0.00009 0.00001 2.03567 R7 2.84959 -0.00013 0.00067 -0.00043 0.00022 2.84981 R8 2.05018 0.00001 0.00004 0.00017 0.00021 2.05039 R9 2.05369 0.00004 0.00008 0.00015 0.00023 2.05393 R10 2.93266 0.00003 -0.00075 -0.00144 -0.00199 2.93066 R11 2.05018 0.00001 0.00004 0.00017 0.00021 2.05039 R12 2.05369 0.00004 0.00008 0.00015 0.00023 2.05393 R13 2.84959 -0.00013 0.00067 -0.00043 0.00022 2.84981 R14 2.03565 -0.00013 0.00010 -0.00009 0.00001 2.03567 R15 2.48561 0.00028 -0.00028 0.00069 0.00059 2.48619 R16 2.03000 0.00029 -0.00075 0.00076 0.00013 2.03013 R17 2.02867 -0.00008 -0.00004 -0.00018 -0.00022 2.02845 A1 2.02876 -0.00010 0.00060 0.00114 0.00150 2.03026 A2 2.12157 0.00008 0.00005 0.00030 0.00026 2.12182 A3 1.84634 0.00031 0.00190 0.00821 0.00998 1.85631 A4 2.13280 0.00002 -0.00066 -0.00141 -0.00174 2.13107 A5 1.99765 -0.00008 0.00560 0.01111 0.01635 2.01400 A6 0.85362 -0.00013 -0.00947 -0.02049 -0.02973 0.82389 A7 1.14356 0.00008 -0.00572 -0.01153 -0.01720 1.12636 A8 2.08523 0.00018 -0.00031 0.00191 0.00151 2.08675 A9 2.18939 -0.00033 0.00077 -0.00301 -0.00206 2.18733 A10 2.00853 0.00015 -0.00046 0.00112 0.00057 2.00910 A11 1.92197 0.00004 0.00025 -0.00047 -0.00032 1.92165 A12 1.90769 -0.00002 -0.00108 0.00027 -0.00072 1.90697 A13 1.95120 -0.00003 0.00145 -0.00064 0.00082 1.95202 A14 1.87692 -0.00003 -0.00011 -0.00047 -0.00057 1.87635 A15 1.91120 0.00007 -0.00019 0.00151 0.00139 1.91260 A16 1.89313 -0.00003 -0.00038 -0.00020 -0.00067 1.89246 A17 1.91120 0.00007 -0.00019 0.00151 0.00139 1.91260 A18 1.89313 -0.00003 -0.00038 -0.00020 -0.00067 1.89246 A19 1.95120 -0.00003 0.00145 -0.00064 0.00082 1.95202 A20 1.87692 -0.00003 -0.00011 -0.00047 -0.00057 1.87635 A21 1.92197 0.00004 0.00025 -0.00047 -0.00032 1.92165 A22 1.90769 -0.00002 -0.00108 0.00027 -0.00072 1.90697 A23 2.00853 0.00015 -0.00046 0.00112 0.00057 2.00910 A24 2.18939 -0.00033 0.00077 -0.00301 -0.00206 2.18733 A25 2.08523 0.00018 -0.00031 0.00191 0.00151 2.08675 A26 0.85362 -0.00013 -0.00947 -0.02049 -0.02973 0.82389 A27 1.99765 -0.00008 0.00560 0.01111 0.01635 2.01400 A28 1.84634 0.00031 0.00190 0.00821 0.00998 1.85631 A29 2.13280 0.00002 -0.00066 -0.00141 -0.00174 2.13107 A30 2.12157 0.00008 0.00005 0.00030 0.00026 2.12182 A31 2.02876 -0.00010 0.00060 0.00114 0.00150 2.03026 A32 1.14356 0.00008 -0.00572 -0.01153 -0.01720 1.12636 D1 2.14816 0.00023 0.00450 0.01501 0.01981 2.16797 D2 -0.98199 0.00013 0.00515 0.01186 0.01730 -0.96469 D3 -0.01389 -0.00006 -0.00360 -0.00762 -0.01101 -0.02490 D4 0.00333 -0.00018 0.00021 -0.00146 -0.00115 0.00217 D5 -3.13004 -0.00026 -0.00085 -0.00479 -0.00549 -3.13553 D6 3.13288 -0.00008 -0.00047 0.00186 0.00149 3.13437 D7 -0.00049 -0.00016 -0.00152 -0.00146 -0.00285 -0.00334 D8 1.46192 0.00012 -0.00372 -0.00405 -0.00766 1.45427 D9 -1.67144 0.00005 -0.00477 -0.00737 -0.01199 -1.68344 D10 -2.19644 0.00017 0.00937 0.01729 0.02657 -2.16986 D11 0.06021 0.00023 0.01568 0.03371 0.04956 0.10977 D12 2.02093 0.00030 0.00952 0.02070 0.03023 2.05116 D13 2.02093 0.00030 0.00952 0.02070 0.03023 2.05116 D14 0.06021 0.00023 0.01568 0.03371 0.04956 0.10977 D15 -2.19644 0.00017 0.00937 0.01729 0.02657 -2.16986 D16 -0.00089 -0.00005 0.00683 0.02177 0.02866 0.02777 D17 -2.05914 -0.00003 0.00746 0.02246 0.02997 -2.02917 D18 2.12786 0.00004 0.00774 0.02293 0.03077 2.15863 D19 -3.13457 -0.00013 0.00582 0.01857 0.02448 -3.11009 D20 1.09035 -0.00010 0.00645 0.01926 0.02580 1.11616 D21 -1.00583 -0.00003 0.00672 0.01973 0.02659 -0.97923 D22 0.99715 -0.00011 0.00877 0.00148 0.01034 1.00749 D23 3.04073 -0.00012 0.00831 0.00165 0.01005 3.05078 D24 -1.13777 -0.00019 0.00762 0.00145 0.00922 -1.12854 D25 3.13207 -0.00003 0.00992 0.00150 0.01146 -3.13965 D26 -1.10754 -0.00004 0.00946 0.00167 0.01117 -1.09637 D27 0.99715 -0.00011 0.00877 0.00148 0.01034 1.00749 D28 -1.10754 -0.00004 0.00946 0.00167 0.01117 -1.09637 D29 0.93604 -0.00006 0.00900 0.00184 0.01088 0.94692 D30 3.04073 -0.00012 0.00831 0.00165 0.01005 3.05078 D31 -1.00583 -0.00003 0.00672 0.01973 0.02659 -0.97923 D32 2.12786 0.00004 0.00774 0.02293 0.03077 2.15863 D33 -3.13457 -0.00013 0.00582 0.01857 0.02448 -3.11009 D34 -0.00089 -0.00005 0.00683 0.02177 0.02866 0.02777 D35 1.09035 -0.00010 0.00645 0.01926 0.02580 1.11616 D36 -2.05914 -0.00003 0.00746 0.02246 0.02997 -2.02917 D37 -1.67144 0.00005 -0.00477 -0.00737 -0.01199 -1.68344 D38 -0.00049 -0.00016 -0.00152 -0.00146 -0.00285 -0.00334 D39 -3.13004 -0.00026 -0.00085 -0.00479 -0.00549 -3.13553 D40 1.46192 0.00012 -0.00372 -0.00405 -0.00766 1.45427 D41 3.13288 -0.00008 -0.00047 0.00186 0.00149 3.13437 D42 0.00333 -0.00018 0.00021 -0.00146 -0.00115 0.00217 D43 -0.01389 -0.00006 -0.00360 -0.00762 -0.01101 -0.02490 D44 -0.98199 0.00013 0.00515 0.01186 0.01730 -0.96469 D45 2.14816 0.00023 0.00450 0.01501 0.01981 2.16797 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.085899 0.001800 NO RMS Displacement 0.023413 0.001200 NO Predicted change in Energy=-2.174730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638605 1.066303 0.162079 2 1 0 -0.724202 1.052330 1.231978 3 1 0 -0.128171 1.910099 -0.264045 4 6 0 -1.124995 0.095341 -0.580590 5 1 0 -1.623825 -0.735167 -0.109584 6 6 0 -1.046179 0.024994 -2.084941 7 1 0 -0.502829 0.881432 -2.470361 8 1 0 -2.050559 0.061778 -2.498703 9 6 0 -0.365088 -1.282399 -2.566545 10 1 0 -0.909583 -2.138837 -2.182743 11 1 0 -0.420394 -1.319183 -3.651404 12 6 0 1.079499 -1.352746 -2.139403 13 1 0 1.689844 -0.522238 -2.452702 14 6 0 1.617564 -2.323708 -1.433274 15 1 0 1.045666 -3.167504 -1.094073 16 1 0 2.654807 -2.309734 -1.157342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073409 0.000000 3 H 1.074298 1.824584 0.000000 4 C 1.315637 2.088508 2.094566 0.000000 5 H 2.071172 2.409202 3.042741 1.077228 0.000000 6 C 2.509888 3.487268 2.777053 1.508055 2.193981 7 H 2.642415 3.712887 2.462998 2.139221 3.072994 8 H 3.175286 4.081470 3.479305 2.130012 2.554430 9 C 3.610623 4.473108 3.943308 2.533701 2.814345 10 H 3.980520 4.677417 4.548175 2.757689 2.603539 11 H 4.503422 5.437259 4.689121 3.453583 3.786001 12 C 3.755063 4.517072 3.952416 3.063764 3.436499 13 H 3.844765 4.678007 3.743216 3.436499 4.063981 14 C 4.373514 4.897455 4.726501 3.755063 3.844765 15 H 4.726501 5.133220 5.277206 3.952416 3.743216 16 H 4.897455 5.331982 5.133220 4.517072 4.678007 6 7 8 9 10 6 C 0.000000 7 H 1.085019 0.000000 8 H 1.086890 1.751601 0.000000 9 C 1.550839 2.170343 2.156902 0.000000 10 H 2.170343 3.061078 2.498873 1.085019 0.000000 11 H 2.156902 2.498873 2.427594 1.086890 1.751601 12 C 2.533701 2.757689 3.453583 1.508055 2.139221 13 H 2.814345 2.603539 3.786001 2.193981 3.072994 14 C 3.610623 3.980520 4.503422 2.509888 2.642415 15 H 3.943308 4.548175 4.689121 2.777053 2.462998 16 H 4.473108 4.677417 5.437259 3.487268 3.712887 11 12 13 14 15 11 H 0.000000 12 C 2.130012 0.000000 13 H 2.554430 1.077228 0.000000 14 C 3.175286 1.315637 2.071172 0.000000 15 H 3.479305 2.094566 3.042741 1.074298 0.000000 16 H 4.081470 2.088508 2.409202 1.073409 1.824584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138230 2.182384 -0.992244 2 1 0 0.375709 2.639384 -1.816394 3 1 0 -1.197873 2.351027 -0.939015 4 6 0 0.498366 1.448549 -0.105040 5 1 0 1.561038 1.300825 -0.201615 6 6 0 -0.138230 0.762999 1.077753 7 1 0 -1.208941 0.938623 1.078744 8 1 0 0.263152 1.184928 1.995467 9 6 0 0.138230 -0.762999 1.077753 10 1 0 1.208941 -0.938623 1.078744 11 1 0 -0.263152 -1.184928 1.995467 12 6 0 -0.498366 -1.448549 -0.105040 13 1 0 -1.561038 -1.300825 -0.201615 14 6 0 0.138230 -2.182384 -0.992244 15 1 0 1.197873 -2.351027 -0.939015 16 1 0 -0.375709 -2.639384 -1.816394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7105956 2.1983521 1.7877198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7969083181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691643422 A.U. after 10 cycles Convg = 0.3181D-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 0.000157569 -0.000544812 0.000206667 2 1 -0.000123621 0.000446942 -0.000035760 3 1 -0.000035440 0.000047883 -0.000314167 4 6 -0.000147061 -0.000444633 0.000233105 5 1 0.000056109 0.000202559 -0.000032493 6 6 -0.000186308 0.000244032 0.000202540 7 1 -0.000039000 -0.000044682 0.000062208 8 1 0.000002972 0.000030063 -0.000099519 9 6 0.000253059 -0.000244032 -0.000108139 10 1 0.000071651 0.000044682 -0.000016034 11 1 -0.000094818 -0.000030063 -0.000030371 12 6 0.000268794 0.000444633 -0.000060948 13 1 -0.000049338 -0.000202559 0.000042069 14 6 0.000142325 0.000544812 0.000217446 15 1 -0.000284386 -0.000047883 -0.000138136 16 1 0.000007492 -0.000446942 -0.000128471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544812 RMS 0.000219404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296734 RMS 0.000114596 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 Trust test= 1.28D+00 RLast= 2.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00192 0.00976 0.01142 0.01780 Eigenvalues --- 0.01887 0.02280 0.02833 0.02972 0.03791 Eigenvalues --- 0.03880 0.04975 0.05494 0.05514 0.06949 Eigenvalues --- 0.09008 0.09189 0.09923 0.11275 0.13157 Eigenvalues --- 0.13558 0.13847 0.15219 0.15767 0.16000 Eigenvalues --- 0.16606 0.20194 0.23330 0.27189 0.29769 Eigenvalues --- 0.33990 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37320 0.37423 0.37966 0.41560 Eigenvalues --- 0.51629 0.695231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26901731D-05. Quartic linear search produced a step of 0.51178. Iteration 1 RMS(Cart)= 0.01151208 RMS(Int)= 0.00010299 Iteration 2 RMS(Cart)= 0.00006605 RMS(Int)= 0.00008896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00003 -0.00011 -0.00013 -0.00024 2.02821 R2 2.03013 0.00024 0.00006 -0.00064 -0.00049 2.02964 R3 2.48619 -0.00002 0.00030 -0.00054 -0.00011 2.48608 R4 8.93179 -0.00004 0.07040 -0.02012 0.05021 8.98200 R5 8.93179 -0.00004 0.07040 -0.02012 0.05021 8.98200 R6 2.03567 -0.00020 0.00001 -0.00031 -0.00031 2.03536 R7 2.84981 -0.00002 0.00011 0.00086 0.00095 2.85076 R8 2.05039 -0.00008 0.00011 -0.00011 0.00000 2.05039 R9 2.05393 0.00004 0.00012 0.00000 0.00012 2.05405 R10 2.93066 0.00021 -0.00102 -0.00001 -0.00091 2.92975 R11 2.05039 -0.00008 0.00011 -0.00011 0.00000 2.05039 R12 2.05393 0.00004 0.00012 0.00000 0.00012 2.05405 R13 2.84981 -0.00002 0.00011 0.00086 0.00095 2.85076 R14 2.03567 -0.00020 0.00001 -0.00031 -0.00031 2.03536 R15 2.48619 -0.00002 0.00030 -0.00054 -0.00011 2.48608 R16 2.03013 0.00024 0.00006 -0.00064 -0.00049 2.02964 R17 2.02845 -0.00003 -0.00011 -0.00013 -0.00024 2.02821 A1 2.03026 -0.00019 0.00077 0.00043 0.00106 2.03132 A2 2.12182 0.00015 0.00013 0.00271 0.00282 2.12464 A3 1.85631 0.00030 0.00511 0.00614 0.01117 1.86749 A4 2.13107 0.00004 -0.00089 -0.00313 -0.00386 2.12721 A5 2.01400 -0.00008 0.00837 -0.00625 0.00189 2.01589 A6 0.82389 -0.00006 -0.01522 0.00123 -0.01388 0.81002 A7 1.12636 0.00008 -0.00880 0.00615 -0.00263 1.12373 A8 2.08675 0.00004 0.00077 0.00072 0.00143 2.08818 A9 2.18733 -0.00020 -0.00106 -0.00206 -0.00300 2.18433 A10 2.00910 0.00017 0.00029 0.00135 0.00158 2.01068 A11 1.92165 -0.00001 -0.00016 -0.00039 -0.00062 1.92103 A12 1.90697 0.00001 -0.00037 -0.00081 -0.00110 1.90587 A13 1.95202 0.00004 0.00042 0.00272 0.00312 1.95514 A14 1.87635 -0.00001 -0.00029 -0.00027 -0.00057 1.87578 A15 1.91260 -0.00004 0.00071 -0.00101 -0.00023 1.91237 A16 1.89246 0.00002 -0.00034 -0.00036 -0.00075 1.89171 A17 1.91260 -0.00004 0.00071 -0.00101 -0.00023 1.91237 A18 1.89246 0.00002 -0.00034 -0.00036 -0.00075 1.89171 A19 1.95202 0.00004 0.00042 0.00272 0.00312 1.95514 A20 1.87635 -0.00001 -0.00029 -0.00027 -0.00057 1.87578 A21 1.92165 -0.00001 -0.00016 -0.00039 -0.00062 1.92103 A22 1.90697 0.00001 -0.00037 -0.00081 -0.00110 1.90587 A23 2.00910 0.00017 0.00029 0.00135 0.00158 2.01068 A24 2.18733 -0.00020 -0.00106 -0.00206 -0.00300 2.18433 A25 2.08675 0.00004 0.00077 0.00072 0.00143 2.08818 A26 0.82389 -0.00006 -0.01522 0.00123 -0.01388 0.81002 A27 2.01400 -0.00008 0.00837 -0.00625 0.00189 2.01589 A28 1.85631 0.00030 0.00511 0.00614 0.01117 1.86749 A29 2.13107 0.00004 -0.00089 -0.00313 -0.00386 2.12721 A30 2.12182 0.00015 0.00013 0.00271 0.00282 2.12464 A31 2.03026 -0.00019 0.00077 0.00043 0.00106 2.03132 A32 1.12636 0.00008 -0.00880 0.00615 -0.00263 1.12373 D1 2.16797 0.00015 0.01014 0.00243 0.01273 2.18070 D2 -0.96469 0.00008 0.00886 0.00065 0.00967 -0.95502 D3 -0.02490 -0.00003 -0.00564 -0.00098 -0.00649 -0.03139 D4 0.00217 -0.00015 -0.00059 -0.00226 -0.00279 -0.00061 D5 -3.13553 -0.00018 -0.00281 -0.00411 -0.00682 3.14083 D6 3.13437 -0.00008 0.00076 -0.00040 0.00043 3.13480 D7 -0.00334 -0.00011 -0.00146 -0.00225 -0.00361 -0.00695 D8 1.45427 0.00011 -0.00392 0.00539 0.00157 1.45584 D9 -1.68344 0.00008 -0.00614 0.00354 -0.00247 -1.68591 D10 -2.16986 0.00018 0.01360 0.00313 0.01664 -2.15322 D11 0.10977 0.00012 0.02536 0.00414 0.02957 0.13934 D12 2.05116 0.00023 0.01547 0.00509 0.02061 2.07177 D13 2.05116 0.00023 0.01547 0.00509 0.02061 2.07177 D14 0.10977 0.00012 0.02536 0.00414 0.02957 0.13934 D15 -2.16986 0.00018 0.01360 0.00313 0.01664 -2.15322 D16 0.02777 -0.00003 0.01467 -0.00738 0.00733 0.03510 D17 -2.02917 -0.00002 0.01534 -0.00633 0.00904 -2.02013 D18 2.15863 -0.00007 0.01575 -0.00708 0.00873 2.16736 D19 -3.11009 -0.00007 0.01253 -0.00916 0.00345 -3.10664 D20 1.11616 -0.00005 0.01321 -0.00811 0.00516 1.12132 D21 -0.97923 -0.00010 0.01361 -0.00885 0.00485 -0.97438 D22 1.00749 -0.00002 0.00529 0.00418 0.00954 1.01704 D23 3.05078 -0.00005 0.00514 0.00309 0.00831 3.05909 D24 -1.12854 0.00000 0.00472 0.00354 0.00839 -1.12016 D25 -3.13965 -0.00003 0.00587 0.00481 0.01070 -3.12895 D26 -1.09637 -0.00006 0.00572 0.00372 0.00946 -1.08690 D27 1.00749 -0.00002 0.00529 0.00418 0.00954 1.01704 D28 -1.09637 -0.00006 0.00572 0.00372 0.00946 -1.08690 D29 0.94692 -0.00009 0.00557 0.00263 0.00823 0.95514 D30 3.05078 -0.00005 0.00514 0.00309 0.00831 3.05909 D31 -0.97923 -0.00010 0.01361 -0.00885 0.00485 -0.97438 D32 2.15863 -0.00007 0.01575 -0.00708 0.00873 2.16736 D33 -3.11009 -0.00007 0.01253 -0.00916 0.00345 -3.10664 D34 0.02777 -0.00003 0.01467 -0.00738 0.00733 0.03510 D35 1.11616 -0.00005 0.01321 -0.00811 0.00516 1.12132 D36 -2.02917 -0.00002 0.01534 -0.00633 0.00904 -2.02013 D37 -1.68344 0.00008 -0.00614 0.00354 -0.00247 -1.68591 D38 -0.00334 -0.00011 -0.00146 -0.00225 -0.00361 -0.00695 D39 -3.13553 -0.00018 -0.00281 -0.00411 -0.00682 3.14083 D40 1.45427 0.00011 -0.00392 0.00539 0.00157 1.45584 D41 3.13437 -0.00008 0.00076 -0.00040 0.00043 3.13480 D42 0.00217 -0.00015 -0.00059 -0.00226 -0.00279 -0.00061 D43 -0.02490 -0.00003 -0.00564 -0.00098 -0.00649 -0.03139 D44 -0.96469 0.00008 0.00886 0.00065 0.00967 -0.95502 D45 2.16797 0.00015 0.01014 0.00243 0.01273 2.18070 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.039305 0.001800 NO RMS Displacement 0.011516 0.001200 NO Predicted change in Energy=-1.505661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645862 1.077121 0.160647 2 1 0 -0.731082 1.073129 1.230531 3 1 0 -0.146271 1.922088 -0.275240 4 6 0 -1.122095 0.095979 -0.575090 5 1 0 -1.611385 -0.737419 -0.099575 6 6 0 -1.046071 0.022919 -2.079957 7 1 0 -0.508865 0.882166 -2.467732 8 1 0 -2.051977 0.054349 -2.490608 9 6 0 -0.360426 -1.280324 -2.564782 10 1 0 -0.905092 -2.139570 -2.187557 11 1 0 -0.412289 -1.311753 -3.650043 12 6 0 1.083718 -1.353384 -2.134835 13 1 0 1.695135 -0.519986 -2.437637 14 6 0 1.618633 -2.334526 -1.440593 15 1 0 1.041144 -3.179493 -1.114870 16 1 0 2.655736 -2.330534 -1.164311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073280 0.000000 3 H 1.074038 1.824851 0.000000 4 C 1.315578 2.089972 2.092084 0.000000 5 H 2.071836 2.412923 3.041446 1.077066 0.000000 6 C 2.508350 3.487333 2.770106 1.508557 2.195361 7 H 2.639157 3.709851 2.453555 2.139214 3.073561 8 H 3.170548 4.077935 3.468143 2.129700 2.556963 9 C 3.614828 4.481130 3.942500 2.536380 2.817248 10 H 3.991036 4.694150 4.553003 2.764927 2.612384 11 H 4.503624 5.441442 4.681644 3.455556 3.791242 12 C 3.764046 4.528483 3.962283 3.065790 3.432969 13 H 3.844749 4.677606 3.745725 3.432969 4.055475 14 C 4.396731 4.926274 4.753072 3.764046 3.844749 15 H 4.753072 5.169766 5.304815 3.962283 3.745725 16 H 4.926274 5.365699 5.169766 4.528483 4.677606 6 7 8 9 10 6 C 0.000000 7 H 1.085018 0.000000 8 H 1.086954 1.751285 0.000000 9 C 1.550356 2.169750 2.155968 0.000000 10 H 2.169750 3.060455 2.494086 1.085018 0.000000 11 H 2.155968 2.494086 2.428807 1.086954 1.751285 12 C 2.536380 2.764927 3.455556 1.508557 2.139214 13 H 2.817248 2.612384 3.791242 2.195361 3.073561 14 C 3.614828 3.991036 4.503624 2.508350 2.639157 15 H 3.942500 4.553003 4.681644 2.770106 2.453555 16 H 4.481130 4.694150 5.441442 3.487333 3.709851 11 12 13 14 15 11 H 0.000000 12 C 2.129700 0.000000 13 H 2.556963 1.077066 0.000000 14 C 3.170548 1.315578 2.071836 0.000000 15 H 3.468143 2.092084 3.041446 1.074038 0.000000 16 H 4.077935 2.089972 2.412923 1.073280 1.824851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131001 2.194459 -0.985812 2 1 0 0.378210 2.656057 -1.810167 3 1 0 -1.188219 2.371371 -0.918350 4 6 0 0.505680 1.447085 -0.110132 5 1 0 1.565741 1.288478 -0.215897 6 6 0 -0.131001 0.764029 1.074695 7 1 0 -1.200034 0.949481 1.081155 8 1 0 0.278322 1.182080 1.990750 9 6 0 0.131001 -0.764029 1.074695 10 1 0 1.200034 -0.949481 1.081155 11 1 0 -0.278322 -1.182080 1.990750 12 6 0 -0.505680 -1.447085 -0.110132 13 1 0 -1.565741 -1.288478 -0.215897 14 6 0 0.131001 -2.194459 -0.985812 15 1 0 1.188219 -2.371371 -0.918350 16 1 0 -0.378210 -2.656057 -1.810167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482922 2.1833228 1.7813430 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7001194283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691661434 A.U. after 10 cycles Convg = 0.3673D-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 0.000041596 -0.000457147 -0.000036755 2 1 -0.000007610 0.000223641 -0.000002377 3 1 0.000119556 0.000380186 -0.000096598 4 6 -0.000140589 -0.000485511 -0.000011632 5 1 0.000020177 0.000124151 -0.000034064 6 6 -0.000172066 0.000276371 0.000284971 7 1 -0.000013562 -0.000014194 0.000115930 8 1 0.000023111 0.000036800 -0.000127984 9 6 0.000326028 -0.000276371 -0.000067235 10 1 0.000113820 0.000014194 0.000025856 11 1 -0.000128369 -0.000036800 -0.000020872 12 6 0.000035896 0.000485511 -0.000136426 13 1 -0.000038842 -0.000124151 0.000007668 14 6 -0.000048518 0.000457147 0.000026966 15 1 -0.000130925 -0.000380186 0.000080520 16 1 0.000000296 -0.000223641 -0.000007968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485511 RMS 0.000196023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403643 RMS 0.000102742 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 Trust test= 1.20D+00 RLast= 1.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00193 0.01038 0.01142 0.01509 Eigenvalues --- 0.01889 0.02227 0.02788 0.02959 0.03778 Eigenvalues --- 0.03946 0.04936 0.05470 0.05482 0.06942 Eigenvalues --- 0.09032 0.09209 0.09883 0.11388 0.13180 Eigenvalues --- 0.13580 0.13814 0.14849 0.15806 0.16000 Eigenvalues --- 0.16609 0.20266 0.23207 0.27182 0.30093 Eigenvalues --- 0.33986 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37316 0.37474 0.37881 0.41955 Eigenvalues --- 0.51689 0.695021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.02329135D-06. Quartic linear search produced a step of 0.26767. Iteration 1 RMS(Cart)= 0.00431583 RMS(Int)= 0.00001851 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00001494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 -0.00007 0.00001 -0.00006 2.02815 R2 2.02964 0.00040 -0.00013 0.00093 0.00082 2.03045 R3 2.48608 0.00012 -0.00003 0.00030 0.00029 2.48638 R4 8.98200 -0.00002 0.01344 0.00173 0.01516 8.99716 R5 8.98200 -0.00002 0.01344 0.00173 0.01516 8.99716 R6 2.03536 -0.00012 -0.00008 -0.00023 -0.00032 2.03504 R7 2.85076 -0.00018 0.00025 -0.00057 -0.00033 2.85043 R8 2.05039 -0.00006 0.00000 -0.00011 -0.00011 2.05028 R9 2.05405 0.00003 0.00003 0.00005 0.00008 2.05412 R10 2.92975 0.00020 -0.00024 0.00056 0.00033 2.93008 R11 2.05039 -0.00006 0.00000 -0.00011 -0.00011 2.05028 R12 2.05405 0.00003 0.00003 0.00005 0.00008 2.05412 R13 2.85076 -0.00018 0.00025 -0.00057 -0.00033 2.85043 R14 2.03536 -0.00012 -0.00008 -0.00023 -0.00032 2.03504 R15 2.48608 0.00012 -0.00003 0.00030 0.00029 2.48638 R16 2.02964 0.00040 -0.00013 0.00093 0.00082 2.03045 R17 2.02821 0.00000 -0.00007 0.00001 -0.00006 2.02815 A1 2.03132 -0.00019 0.00028 -0.00083 -0.00057 2.03075 A2 2.12464 0.00005 0.00076 0.00025 0.00101 2.12566 A3 1.86749 0.00010 0.00299 0.00057 0.00355 1.87104 A4 2.12721 0.00014 -0.00103 0.00059 -0.00043 2.12678 A5 2.01589 0.00008 0.00051 0.00204 0.00250 2.01839 A6 0.81002 -0.00005 -0.00371 -0.00152 -0.00522 0.80480 A7 1.12373 -0.00008 -0.00070 -0.00218 -0.00289 1.12084 A8 2.08818 0.00009 0.00038 0.00070 0.00107 2.08925 A9 2.18433 -0.00022 -0.00080 -0.00164 -0.00242 2.18191 A10 2.01068 0.00014 0.00042 0.00094 0.00135 2.01203 A11 1.92103 -0.00002 -0.00017 -0.00099 -0.00117 1.91986 A12 1.90587 0.00004 -0.00029 0.00153 0.00126 1.90713 A13 1.95514 -0.00003 0.00083 -0.00050 0.00031 1.95545 A14 1.87578 -0.00002 -0.00015 -0.00017 -0.00033 1.87545 A15 1.91237 0.00001 -0.00006 -0.00012 -0.00017 1.91220 A16 1.89171 0.00001 -0.00020 0.00031 0.00010 1.89181 A17 1.91237 0.00001 -0.00006 -0.00012 -0.00017 1.91220 A18 1.89171 0.00001 -0.00020 0.00031 0.00010 1.89181 A19 1.95514 -0.00003 0.00083 -0.00050 0.00031 1.95545 A20 1.87578 -0.00002 -0.00015 -0.00017 -0.00033 1.87545 A21 1.92103 -0.00002 -0.00017 -0.00099 -0.00117 1.91986 A22 1.90587 0.00004 -0.00029 0.00153 0.00126 1.90713 A23 2.01068 0.00014 0.00042 0.00094 0.00135 2.01203 A24 2.18433 -0.00022 -0.00080 -0.00164 -0.00242 2.18191 A25 2.08818 0.00009 0.00038 0.00070 0.00107 2.08925 A26 0.81002 -0.00005 -0.00371 -0.00152 -0.00522 0.80480 A27 2.01589 0.00008 0.00051 0.00204 0.00250 2.01839 A28 1.86749 0.00010 0.00299 0.00057 0.00355 1.87104 A29 2.12721 0.00014 -0.00103 0.00059 -0.00043 2.12678 A30 2.12464 0.00005 0.00076 0.00025 0.00101 2.12566 A31 2.03132 -0.00019 0.00028 -0.00083 -0.00057 2.03075 A32 1.12373 -0.00008 -0.00070 -0.00218 -0.00289 1.12084 D1 2.18070 0.00004 0.00341 0.00084 0.00426 2.18496 D2 -0.95502 0.00000 0.00259 -0.00031 0.00230 -0.95272 D3 -0.03139 -0.00001 -0.00174 -0.00118 -0.00290 -0.03429 D4 -0.00061 -0.00007 -0.00075 0.00023 -0.00051 -0.00112 D5 3.14083 -0.00010 -0.00183 -0.00031 -0.00212 3.13870 D6 3.13480 -0.00003 0.00011 0.00143 0.00155 3.13635 D7 -0.00695 -0.00006 -0.00097 0.00088 -0.00006 -0.00701 D8 1.45584 0.00001 0.00042 -0.00026 0.00018 1.45602 D9 -1.68591 -0.00002 -0.00066 -0.00080 -0.00144 -1.68734 D10 -2.15322 0.00011 0.00445 0.00418 0.00861 -2.14461 D11 0.13934 0.00001 0.00792 0.00522 0.01314 0.15249 D12 2.07177 0.00013 0.00552 0.00411 0.00964 2.08141 D13 2.07177 0.00013 0.00552 0.00411 0.00964 2.08141 D14 0.13934 0.00001 0.00792 0.00522 0.01314 0.15249 D15 -2.15322 0.00011 0.00445 0.00418 0.00861 -2.14461 D16 0.03510 -0.00003 0.00196 0.00174 0.00371 0.03881 D17 -2.02013 -0.00002 0.00242 0.00162 0.00405 -2.01608 D18 2.16736 -0.00005 0.00234 0.00054 0.00288 2.17024 D19 -3.10664 -0.00006 0.00092 0.00122 0.00216 -3.10448 D20 1.12132 -0.00005 0.00138 0.00110 0.00250 1.12382 D21 -0.97438 -0.00007 0.00130 0.00001 0.00133 -0.97305 D22 1.01704 -0.00004 0.00255 0.00013 0.00270 1.01974 D23 3.05909 -0.00005 0.00222 0.00003 0.00227 3.06135 D24 -1.12016 -0.00001 0.00224 0.00183 0.00410 -1.11606 D25 -3.12895 -0.00008 0.00286 -0.00157 0.00130 -3.12765 D26 -1.08690 -0.00009 0.00253 -0.00167 0.00087 -1.08604 D27 1.01704 -0.00004 0.00255 0.00013 0.00270 1.01974 D28 -1.08690 -0.00009 0.00253 -0.00167 0.00087 -1.08604 D29 0.95514 -0.00010 0.00220 -0.00177 0.00044 0.95558 D30 3.05909 -0.00005 0.00222 0.00003 0.00227 3.06135 D31 -0.97438 -0.00007 0.00130 0.00001 0.00133 -0.97305 D32 2.16736 -0.00005 0.00234 0.00054 0.00288 2.17024 D33 -3.10664 -0.00006 0.00092 0.00122 0.00216 -3.10448 D34 0.03510 -0.00003 0.00196 0.00174 0.00371 0.03881 D35 1.12132 -0.00005 0.00138 0.00110 0.00250 1.12382 D36 -2.02013 -0.00002 0.00242 0.00162 0.00405 -2.01608 D37 -1.68591 -0.00002 -0.00066 -0.00080 -0.00144 -1.68734 D38 -0.00695 -0.00006 -0.00097 0.00088 -0.00006 -0.00701 D39 3.14083 -0.00010 -0.00183 -0.00031 -0.00212 3.13870 D40 1.45584 0.00001 0.00042 -0.00026 0.00018 1.45602 D41 3.13480 -0.00003 0.00011 0.00143 0.00155 3.13635 D42 -0.00061 -0.00007 -0.00075 0.00023 -0.00051 -0.00112 D43 -0.03139 -0.00001 -0.00174 -0.00118 -0.00290 -0.03429 D44 -0.95502 0.00000 0.00259 -0.00031 0.00230 -0.95272 D45 2.18070 0.00004 0.00341 0.00084 0.00426 2.18496 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.015650 0.001800 NO RMS Displacement 0.004315 0.001200 NO Predicted change in Energy=-3.803490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647240 1.080008 0.159008 2 1 0 -0.730568 1.079744 1.229018 3 1 0 -0.153122 1.926757 -0.280709 4 6 0 -1.120508 0.094705 -0.573351 5 1 0 -1.605523 -0.739848 -0.095864 6 6 0 -1.046684 0.022034 -2.078173 7 1 0 -0.511374 0.882626 -2.465421 8 1 0 -2.052781 0.052119 -2.488568 9 6 0 -0.358540 -1.279439 -2.564765 10 1 0 -0.902077 -2.140031 -2.189152 11 1 0 -0.410098 -1.309524 -3.650121 12 6 0 1.084828 -1.352109 -2.132759 13 1 0 1.696679 -0.517557 -2.430873 14 6 0 1.617547 -2.337413 -1.442438 15 1 0 1.038272 -3.184161 -1.123152 16 1 0 2.654138 -2.337148 -1.164331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073250 0.000000 3 H 1.074470 1.824870 0.000000 4 C 1.315734 2.090667 2.092341 0.000000 5 H 2.072473 2.414906 3.042107 1.076899 0.000000 6 C 2.506759 3.486573 2.767182 1.508383 2.195977 7 H 2.635345 3.706181 2.447758 2.138175 3.073171 8 H 3.168874 4.077340 3.463757 2.130494 2.559743 9 C 3.615145 4.482960 3.941928 2.536650 2.818084 10 H 3.993425 4.698962 4.554322 2.766327 2.614805 11 H 4.502839 5.442177 4.678940 3.455872 3.792929 12 C 3.763967 4.528920 3.964035 3.064071 3.429547 13 H 3.841048 4.673082 3.744281 3.429547 4.050459 14 C 4.401437 4.932269 4.761095 3.763967 3.841048 15 H 4.761095 5.180963 5.315131 3.964035 3.744281 16 H 4.932269 5.372104 5.180963 4.528920 4.673082 6 7 8 9 10 6 C 0.000000 7 H 1.084959 0.000000 8 H 1.086996 1.751061 0.000000 9 C 1.550531 2.169736 2.156225 0.000000 10 H 2.169736 3.060298 2.493850 1.084959 0.000000 11 H 2.156225 2.493850 2.429338 1.086996 1.751061 12 C 2.536650 2.766327 3.455872 1.508383 2.138175 13 H 2.818084 2.614805 3.792929 2.195977 3.073171 14 C 3.615145 3.993425 4.502839 2.506759 2.635345 15 H 3.941928 4.554322 4.678940 2.767182 2.447758 16 H 4.482960 4.698962 5.442177 3.486573 3.706181 11 12 13 14 15 11 H 0.000000 12 C 2.130494 0.000000 13 H 2.559743 1.076899 0.000000 14 C 3.168874 1.315734 2.072473 0.000000 15 H 3.463757 2.092341 3.042107 1.074470 0.000000 16 H 4.077340 2.090667 2.414906 1.073250 1.824870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127382 2.197029 -0.983394 2 1 0 0.379370 2.659126 -1.808944 3 1 0 -1.183692 2.379396 -0.909646 4 6 0 0.509905 1.444690 -0.112184 5 1 0 1.568611 1.281021 -0.222027 6 6 0 -0.127382 0.764729 1.073876 7 1 0 -1.195491 0.955070 1.081001 8 1 0 0.284106 1.180976 1.989832 9 6 0 0.127382 -0.764729 1.073876 10 1 0 1.195491 -0.955070 1.081001 11 1 0 -0.284106 -1.180976 1.989832 12 6 0 -0.509905 -1.444690 -0.112184 13 1 0 -1.568611 -1.281021 -0.222027 14 6 0 0.127382 -2.197029 -0.983394 15 1 0 1.183692 -2.379396 -0.909646 16 1 0 -0.379370 -2.659126 -1.808944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7597627 2.1808859 1.7809955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7031346909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691665921 A.U. after 9 cycles Convg = 0.6672D-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 -0.000007939 -0.000291570 -0.000104965 2 1 0.000017427 0.000110066 0.000020614 3 1 0.000020106 0.000099286 0.000022686 4 6 -0.000093740 -0.000016873 0.000019179 5 1 0.000032740 0.000051747 0.000016473 6 6 -0.000059037 0.000083377 0.000059949 7 1 0.000008428 0.000001003 0.000030657 8 1 0.000018944 -0.000000732 -0.000019995 9 6 0.000076199 -0.000083377 -0.000035678 10 1 0.000026094 -0.000001003 0.000018165 11 1 -0.000025166 0.000000732 0.000011195 12 6 0.000049329 0.000016873 -0.000081986 13 1 0.000004618 -0.000051747 0.000036359 14 6 -0.000096316 0.000291570 -0.000042473 15 1 0.000014687 -0.000099286 0.000026518 16 1 0.000013626 -0.000110066 0.000023302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291570 RMS 0.000078787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095712 RMS 0.000033095 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 Trust test= 1.18D+00 RLast= 3.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00041 0.00194 0.01041 0.01143 0.01284 Eigenvalues --- 0.01890 0.02149 0.02769 0.03015 0.03776 Eigenvalues --- 0.03915 0.04925 0.05451 0.05456 0.06867 Eigenvalues --- 0.09035 0.09207 0.09866 0.11343 0.13155 Eigenvalues --- 0.13189 0.13593 0.13940 0.15811 0.16000 Eigenvalues --- 0.16683 0.20291 0.22789 0.27176 0.29935 Eigenvalues --- 0.33969 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37296 0.37488 0.37772 0.40939 Eigenvalues --- 0.51710 0.701421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49999236D-06. Quartic linear search produced a step of 0.20461. Iteration 1 RMS(Cart)= 0.00389081 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00002 -0.00001 0.00004 0.00003 2.02817 R2 2.03045 0.00009 0.00017 -0.00007 0.00010 2.03056 R3 2.48638 -0.00007 0.00006 -0.00020 -0.00014 2.48624 R4 8.99716 -0.00001 0.00310 -0.02583 -0.02273 8.97443 R5 8.99716 -0.00001 0.00310 -0.02583 -0.02273 8.97443 R6 2.03504 -0.00005 -0.00006 -0.00007 -0.00013 2.03491 R7 2.85043 -0.00003 -0.00007 0.00002 -0.00005 2.85039 R8 2.05028 -0.00001 -0.00002 0.00002 -0.00001 2.05027 R9 2.05412 -0.00001 0.00002 -0.00009 -0.00007 2.05405 R10 2.93008 0.00009 0.00007 0.00030 0.00038 2.93046 R11 2.05028 -0.00001 -0.00002 0.00002 -0.00001 2.05027 R12 2.05412 -0.00001 0.00002 -0.00009 -0.00007 2.05405 R13 2.85043 -0.00003 -0.00007 0.00002 -0.00005 2.85039 R14 2.03504 -0.00005 -0.00006 -0.00007 -0.00013 2.03491 R15 2.48638 -0.00007 0.00006 -0.00020 -0.00014 2.48624 R16 2.03045 0.00009 0.00017 -0.00007 0.00010 2.03056 R17 2.02815 0.00002 -0.00001 0.00004 0.00003 2.02817 A1 2.03075 -0.00010 -0.00012 -0.00035 -0.00047 2.03028 A2 2.12566 0.00005 0.00021 0.00064 0.00084 2.12649 A3 1.87104 0.00005 0.00073 0.00019 0.00091 1.87195 A4 2.12678 0.00005 -0.00009 -0.00029 -0.00037 2.12641 A5 2.01839 0.00002 0.00051 -0.00439 -0.00388 2.01451 A6 0.80480 0.00000 -0.00107 0.00579 0.00473 0.80952 A7 1.12084 -0.00002 -0.00059 0.00468 0.00409 1.12493 A8 2.08925 -0.00002 0.00022 -0.00009 0.00013 2.08939 A9 2.18191 -0.00004 -0.00050 -0.00027 -0.00076 2.18114 A10 2.01203 0.00006 0.00028 0.00036 0.00063 2.01266 A11 1.91986 -0.00001 -0.00024 0.00007 -0.00017 1.91968 A12 1.90713 0.00001 0.00026 -0.00013 0.00013 1.90726 A13 1.95545 0.00001 0.00006 0.00013 0.00020 1.95565 A14 1.87545 0.00000 -0.00007 0.00011 0.00005 1.87549 A15 1.91220 0.00000 -0.00003 -0.00005 -0.00009 1.91211 A16 1.89181 0.00000 0.00002 -0.00013 -0.00011 1.89170 A17 1.91220 0.00000 -0.00003 -0.00005 -0.00009 1.91211 A18 1.89181 0.00000 0.00002 -0.00013 -0.00011 1.89170 A19 1.95545 0.00001 0.00006 0.00013 0.00020 1.95565 A20 1.87545 0.00000 -0.00007 0.00011 0.00005 1.87549 A21 1.91986 -0.00001 -0.00024 0.00007 -0.00017 1.91968 A22 1.90713 0.00001 0.00026 -0.00013 0.00013 1.90726 A23 2.01203 0.00006 0.00028 0.00036 0.00063 2.01266 A24 2.18191 -0.00004 -0.00050 -0.00027 -0.00076 2.18114 A25 2.08925 -0.00002 0.00022 -0.00009 0.00013 2.08939 A26 0.80480 0.00000 -0.00107 0.00579 0.00473 0.80952 A27 2.01839 0.00002 0.00051 -0.00439 -0.00388 2.01451 A28 1.87104 0.00005 0.00073 0.00019 0.00091 1.87195 A29 2.12678 0.00005 -0.00009 -0.00029 -0.00037 2.12641 A30 2.12566 0.00005 0.00021 0.00064 0.00084 2.12649 A31 2.03075 -0.00010 -0.00012 -0.00035 -0.00047 2.03028 A32 1.12084 -0.00002 -0.00059 0.00468 0.00409 1.12493 D1 2.18496 0.00001 0.00087 -0.00225 -0.00137 2.18359 D2 -0.95272 -0.00001 0.00047 -0.00287 -0.00239 -0.95511 D3 -0.03429 0.00000 -0.00059 0.00213 0.00154 -0.03275 D4 -0.00112 -0.00003 -0.00010 -0.00088 -0.00098 -0.00210 D5 3.13870 -0.00001 -0.00043 0.00000 -0.00043 3.13827 D6 3.13635 -0.00001 0.00032 -0.00023 0.00009 3.13644 D7 -0.00701 0.00001 -0.00001 0.00065 0.00064 -0.00637 D8 1.45602 0.00001 0.00004 0.00301 0.00305 1.45907 D9 -1.68734 0.00002 -0.00029 0.00389 0.00359 -1.68375 D10 -2.14461 0.00004 0.00176 -0.00597 -0.00420 -2.14881 D11 0.15249 -0.00002 0.00269 -0.00996 -0.00727 0.14522 D12 2.08141 0.00003 0.00197 -0.00576 -0.00379 2.07762 D13 2.08141 0.00003 0.00197 -0.00576 -0.00379 2.07762 D14 0.15249 -0.00002 0.00269 -0.00996 -0.00727 0.14522 D15 -2.14461 0.00004 0.00176 -0.00597 -0.00420 -2.14881 D16 0.03881 -0.00002 0.00076 -0.00584 -0.00507 0.03374 D17 -2.01608 -0.00002 0.00083 -0.00594 -0.00511 -2.02118 D18 2.17024 -0.00002 0.00059 -0.00577 -0.00517 2.16507 D19 -3.10448 0.00000 0.00044 -0.00499 -0.00455 -3.10903 D20 1.12382 0.00000 0.00051 -0.00509 -0.00458 1.11924 D21 -0.97305 -0.00001 0.00027 -0.00492 -0.00465 -0.97770 D22 1.01974 -0.00001 0.00055 -0.00447 -0.00391 1.01582 D23 3.06135 -0.00001 0.00046 -0.00444 -0.00397 3.05738 D24 -1.11606 0.00000 0.00084 -0.00461 -0.00376 -1.11983 D25 -3.12765 -0.00002 0.00027 -0.00433 -0.00406 -3.13172 D26 -1.08604 -0.00002 0.00018 -0.00430 -0.00412 -1.09016 D27 1.01974 -0.00001 0.00055 -0.00447 -0.00391 1.01582 D28 -1.08604 -0.00002 0.00018 -0.00430 -0.00412 -1.09016 D29 0.95558 -0.00002 0.00009 -0.00427 -0.00418 0.95140 D30 3.06135 -0.00001 0.00046 -0.00444 -0.00397 3.05738 D31 -0.97305 -0.00001 0.00027 -0.00492 -0.00465 -0.97770 D32 2.17024 -0.00002 0.00059 -0.00577 -0.00517 2.16507 D33 -3.10448 0.00000 0.00044 -0.00499 -0.00455 -3.10903 D34 0.03881 -0.00002 0.00076 -0.00584 -0.00507 0.03374 D35 1.12382 0.00000 0.00051 -0.00509 -0.00458 1.11924 D36 -2.01608 -0.00002 0.00083 -0.00594 -0.00511 -2.02118 D37 -1.68734 0.00002 -0.00029 0.00389 0.00359 -1.68375 D38 -0.00701 0.00001 -0.00001 0.00065 0.00064 -0.00637 D39 3.13870 -0.00001 -0.00043 0.00000 -0.00043 3.13827 D40 1.45602 0.00001 0.00004 0.00301 0.00305 1.45907 D41 3.13635 -0.00001 0.00032 -0.00023 0.00009 3.13644 D42 -0.00112 -0.00003 -0.00010 -0.00088 -0.00098 -0.00210 D43 -0.03429 0.00000 -0.00059 0.00213 0.00154 -0.03275 D44 -0.95272 -0.00001 0.00047 -0.00287 -0.00239 -0.95511 D45 2.18496 0.00001 0.00087 -0.00225 -0.00137 2.18359 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014756 0.001800 NO RMS Displacement 0.003891 0.001200 NO Predicted change in Energy=-8.806633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645475 1.076036 0.159726 2 1 0 -0.730385 1.076920 1.229625 3 1 0 -0.146361 1.920227 -0.279396 4 6 0 -1.123229 0.093733 -0.573619 5 1 0 -1.613312 -0.738408 -0.097257 6 6 0 -1.046931 0.022086 -2.078343 7 1 0 -0.510409 0.882675 -2.463904 8 1 0 -2.052232 0.053056 -2.490514 9 6 0 -0.358617 -1.279490 -2.565054 10 1 0 -0.900969 -2.140080 -2.187737 11 1 0 -0.412115 -1.310461 -3.650252 12 6 0 1.085482 -1.351138 -2.135414 13 1 0 1.697962 -0.518997 -2.438682 14 6 0 1.617636 -2.333441 -1.440535 15 1 0 1.037256 -3.177632 -1.116339 16 1 0 2.654649 -2.334325 -1.163956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073263 0.000000 3 H 1.074524 1.824663 0.000000 4 C 1.315660 2.091094 2.092109 0.000000 5 H 2.072427 2.415697 3.041950 1.076829 0.000000 6 C 2.506178 3.486478 2.765896 1.508359 2.196324 7 H 2.634210 3.705169 2.445633 2.138026 3.073325 8 H 3.170051 4.078604 3.465215 2.130537 2.558660 9 C 3.613201 4.482240 3.937954 2.536964 2.820825 10 H 3.989894 4.696440 4.549428 2.764904 2.615764 11 H 4.501750 5.441882 4.676605 3.455880 3.793928 12 C 3.762320 4.529495 3.957786 3.066799 3.437006 13 H 3.845458 4.679775 3.743508 3.437006 4.061397 14 C 4.393977 4.926816 4.749065 3.762320 3.845458 15 H 4.749065 5.170040 5.299961 3.957786 3.743508 16 H 4.926816 5.368824 5.170040 4.529495 4.679775 6 7 8 9 10 6 C 0.000000 7 H 1.084955 0.000000 8 H 1.086956 1.751055 0.000000 9 C 1.550730 2.169846 2.156286 0.000000 10 H 2.169846 3.060368 2.495381 1.084955 0.000000 11 H 2.156286 2.495381 2.427788 1.086956 1.751055 12 C 2.536964 2.764904 3.455880 1.508359 2.138026 13 H 2.820825 2.615764 3.793928 2.196324 3.073325 14 C 3.613201 3.989894 4.501750 2.506178 2.634210 15 H 3.937954 4.549428 4.676605 2.765896 2.445633 16 H 4.482240 4.696440 5.441882 3.486478 3.705169 11 12 13 14 15 11 H 0.000000 12 C 2.130537 0.000000 13 H 2.558660 1.076829 0.000000 14 C 3.170051 1.315660 2.072427 0.000000 15 H 3.465215 2.092109 3.041950 1.074524 0.000000 16 H 4.078604 2.091094 2.415697 1.073263 1.824663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128346 2.193237 -0.985100 2 1 0 0.377929 2.657675 -1.809647 3 1 0 -1.185924 2.369806 -0.914723 4 6 0 0.510186 1.446038 -0.110496 5 1 0 1.570052 1.287895 -0.216494 6 6 0 -0.128346 0.764669 1.074056 7 1 0 -1.196714 0.953593 1.079104 8 1 0 0.280761 1.180979 1.991002 9 6 0 0.128346 -0.764669 1.074056 10 1 0 1.196714 -0.953593 1.079104 11 1 0 -0.280761 -1.180979 1.991002 12 6 0 -0.510186 -1.446038 -0.110496 13 1 0 -1.570052 -1.287895 -0.216494 14 6 0 0.128346 -2.193237 -0.985100 15 1 0 1.185924 -2.369806 -0.914723 16 1 0 -0.377929 -2.657675 -1.809647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7506332 2.1841601 1.7827852 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7225421613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691666871 A.U. after 9 cycles Convg = 0.4114D-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 -0.000015225 -0.000072192 -0.000050923 2 1 0.000022068 0.000017216 0.000008408 3 1 0.000020834 0.000070745 0.000037488 4 6 -0.000009762 -0.000005814 -0.000017948 5 1 -0.000002872 0.000006933 0.000000370 6 6 -0.000031685 -0.000008438 0.000032646 7 1 0.000003598 -0.000007316 0.000016621 8 1 -0.000005150 0.000003702 -0.000013798 9 6 0.000041340 0.000008438 -0.000018991 10 1 0.000014471 0.000007316 0.000008933 11 1 -0.000011292 -0.000003702 -0.000009455 12 6 -0.000013667 0.000005814 -0.000015186 13 1 0.000001307 -0.000006933 -0.000002584 14 6 -0.000042936 0.000072192 -0.000031329 15 1 0.000028399 -0.000070745 0.000032139 16 1 0.000000571 -0.000017216 0.000023608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072192 RMS 0.000028105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041717 RMS 0.000012986 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 Trust test= 1.08D+00 RLast= 4.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00196 0.01040 0.01142 0.01365 Eigenvalues --- 0.01891 0.02384 0.02785 0.03004 0.03778 Eigenvalues --- 0.03876 0.04939 0.05425 0.05468 0.06724 Eigenvalues --- 0.09038 0.09220 0.09881 0.11140 0.11766 Eigenvalues --- 0.13175 0.13582 0.14020 0.15814 0.16000 Eigenvalues --- 0.16732 0.20252 0.22772 0.27182 0.29894 Eigenvalues --- 0.33997 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37295 0.37493 0.37731 0.40519 Eigenvalues --- 0.51692 0.704351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69606708D-07. Quartic linear search produced a step of 0.08995. Iteration 1 RMS(Cart)= 0.00133866 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00001 0.00000 0.00003 0.00003 2.02820 R2 2.03056 0.00004 0.00001 0.00013 0.00014 2.03070 R3 2.48624 0.00001 -0.00001 0.00003 0.00002 2.48626 R4 8.97443 0.00000 -0.00204 -0.00564 -0.00768 8.96675 R5 8.97443 0.00000 -0.00204 -0.00564 -0.00768 8.96675 R6 2.03491 0.00000 -0.00001 0.00000 -0.00002 2.03490 R7 2.85039 -0.00002 0.00000 -0.00011 -0.00011 2.85027 R8 2.05027 -0.00001 0.00000 -0.00003 -0.00003 2.05024 R9 2.05405 0.00001 -0.00001 0.00001 0.00001 2.05406 R10 2.93046 0.00001 0.00003 0.00013 0.00016 2.93062 R11 2.05027 -0.00001 0.00000 -0.00003 -0.00003 2.05024 R12 2.05405 0.00001 -0.00001 0.00001 0.00001 2.05406 R13 2.85039 -0.00002 0.00000 -0.00011 -0.00011 2.85027 R14 2.03491 0.00000 -0.00001 0.00000 -0.00002 2.03490 R15 2.48624 0.00001 -0.00001 0.00003 0.00002 2.48626 R16 2.03056 0.00004 0.00001 0.00013 0.00014 2.03070 R17 2.02817 0.00001 0.00000 0.00003 0.00003 2.02820 A1 2.03028 -0.00004 -0.00004 -0.00036 -0.00040 2.02988 A2 2.12649 0.00001 0.00008 -0.00010 -0.00002 2.12647 A3 1.87195 0.00000 0.00008 -0.00093 -0.00085 1.87110 A4 2.12641 0.00003 -0.00003 0.00046 0.00043 2.12683 A5 2.01451 0.00002 -0.00035 0.00011 -0.00025 2.01426 A6 0.80952 0.00000 0.00043 0.00121 0.00163 0.81115 A7 1.12493 -0.00002 0.00037 -0.00005 0.00032 1.12525 A8 2.08939 0.00000 0.00001 -0.00009 -0.00008 2.08931 A9 2.18114 -0.00001 -0.00007 0.00010 0.00003 2.18118 A10 2.01266 0.00001 0.00006 -0.00001 0.00004 2.01270 A11 1.91968 -0.00001 -0.00002 -0.00014 -0.00015 1.91953 A12 1.90726 0.00001 0.00001 0.00027 0.00028 1.90754 A13 1.95565 0.00000 0.00002 -0.00014 -0.00012 1.95553 A14 1.87549 0.00000 0.00000 0.00004 0.00004 1.87554 A15 1.91211 -0.00001 -0.00001 -0.00011 -0.00012 1.91199 A16 1.89170 0.00000 -0.00001 0.00009 0.00008 1.89178 A17 1.91211 -0.00001 -0.00001 -0.00011 -0.00012 1.91199 A18 1.89170 0.00000 -0.00001 0.00009 0.00008 1.89178 A19 1.95565 0.00000 0.00002 -0.00014 -0.00012 1.95553 A20 1.87549 0.00000 0.00000 0.00004 0.00004 1.87554 A21 1.91968 -0.00001 -0.00002 -0.00014 -0.00015 1.91953 A22 1.90726 0.00001 0.00001 0.00027 0.00028 1.90754 A23 2.01266 0.00001 0.00006 -0.00001 0.00004 2.01270 A24 2.18114 -0.00001 -0.00007 0.00010 0.00003 2.18118 A25 2.08939 0.00000 0.00001 -0.00009 -0.00008 2.08931 A26 0.80952 0.00000 0.00043 0.00121 0.00163 0.81115 A27 2.01451 0.00002 -0.00035 0.00011 -0.00025 2.01426 A28 1.87195 0.00000 0.00008 -0.00093 -0.00085 1.87110 A29 2.12641 0.00003 -0.00003 0.00046 0.00043 2.12683 A30 2.12649 0.00001 0.00008 -0.00010 -0.00002 2.12647 A31 2.03028 -0.00004 -0.00004 -0.00036 -0.00040 2.02988 A32 1.12493 -0.00002 0.00037 -0.00005 0.00032 1.12525 D1 2.18359 -0.00001 -0.00012 -0.00124 -0.00136 2.18223 D2 -0.95511 -0.00001 -0.00022 -0.00114 -0.00136 -0.95647 D3 -0.03275 0.00000 0.00014 0.00039 0.00053 -0.03222 D4 -0.00210 0.00000 -0.00009 0.00028 0.00019 -0.00191 D5 3.13827 0.00000 -0.00004 0.00054 0.00050 3.13878 D6 3.13644 0.00000 0.00001 0.00018 0.00018 3.13663 D7 -0.00637 0.00001 0.00006 0.00044 0.00050 -0.00588 D8 1.45907 -0.00001 0.00027 -0.00020 0.00007 1.45914 D9 -1.68375 -0.00001 0.00032 0.00006 0.00039 -1.68336 D10 -2.14881 0.00001 -0.00038 -0.00057 -0.00095 -2.14977 D11 0.14522 -0.00002 -0.00065 -0.00183 -0.00249 0.14273 D12 2.07762 0.00000 -0.00034 -0.00111 -0.00145 2.07617 D13 2.07762 0.00000 -0.00034 -0.00111 -0.00145 2.07617 D14 0.14522 -0.00002 -0.00065 -0.00183 -0.00249 0.14273 D15 -2.14881 0.00001 -0.00038 -0.00057 -0.00095 -2.14977 D16 0.03374 0.00000 -0.00046 -0.00109 -0.00155 0.03219 D17 -2.02118 0.00000 -0.00046 -0.00122 -0.00168 -2.02286 D18 2.16507 -0.00001 -0.00047 -0.00143 -0.00190 2.16317 D19 -3.10903 0.00000 -0.00041 -0.00084 -0.00125 -3.11028 D20 1.11924 0.00000 -0.00041 -0.00097 -0.00138 1.11786 D21 -0.97770 -0.00001 -0.00042 -0.00118 -0.00160 -0.97929 D22 1.01582 0.00000 -0.00035 0.00007 -0.00028 1.01554 D23 3.05738 0.00000 -0.00036 0.00011 -0.00025 3.05713 D24 -1.11983 0.00002 -0.00034 0.00042 0.00008 -1.11974 D25 -3.13172 -0.00001 -0.00037 -0.00028 -0.00064 -3.13236 D26 -1.09016 -0.00001 -0.00037 -0.00024 -0.00061 -1.09077 D27 1.01582 0.00000 -0.00035 0.00007 -0.00028 1.01554 D28 -1.09016 -0.00001 -0.00037 -0.00024 -0.00061 -1.09077 D29 0.95140 -0.00001 -0.00038 -0.00020 -0.00058 0.95083 D30 3.05738 0.00000 -0.00036 0.00011 -0.00025 3.05713 D31 -0.97770 -0.00001 -0.00042 -0.00118 -0.00160 -0.97929 D32 2.16507 -0.00001 -0.00047 -0.00143 -0.00190 2.16317 D33 -3.10903 0.00000 -0.00041 -0.00084 -0.00125 -3.11028 D34 0.03374 0.00000 -0.00046 -0.00109 -0.00155 0.03219 D35 1.11924 0.00000 -0.00041 -0.00097 -0.00138 1.11786 D36 -2.02118 0.00000 -0.00046 -0.00122 -0.00168 -2.02286 D37 -1.68375 -0.00001 0.00032 0.00006 0.00039 -1.68336 D38 -0.00637 0.00001 0.00006 0.00044 0.00050 -0.00588 D39 3.13827 0.00000 -0.00004 0.00054 0.00050 3.13878 D40 1.45907 -0.00001 0.00027 -0.00020 0.00007 1.45914 D41 3.13644 0.00000 0.00001 0.00018 0.00018 3.13663 D42 -0.00210 0.00000 -0.00009 0.00028 0.00019 -0.00191 D43 -0.03275 0.00000 0.00014 0.00039 0.00053 -0.03222 D44 -0.95511 -0.00001 -0.00022 -0.00114 -0.00136 -0.95647 D45 2.18359 -0.00001 -0.00012 -0.00124 -0.00136 2.18223 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004648 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-1.408168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644205 1.074553 0.159670 2 1 0 -0.728745 1.074958 1.229614 3 1 0 -0.143966 1.918517 -0.278790 4 6 0 -1.123596 0.093304 -0.574037 5 1 0 -1.614809 -0.738282 -0.097889 6 6 0 -1.047422 0.022020 -2.078724 7 1 0 -0.510802 0.882680 -2.463952 8 1 0 -2.052645 0.053071 -2.491092 9 6 0 -0.358813 -1.279425 -2.565644 10 1 0 -0.900883 -2.140084 -2.188123 11 1 0 -0.412523 -1.310476 -3.650833 12 6 0 1.085211 -1.350709 -2.135899 13 1 0 1.697866 -0.519123 -2.440304 14 6 0 1.617159 -2.331958 -1.439356 15 1 0 1.037029 -3.175922 -1.113880 16 1 0 2.654093 -2.332363 -1.162413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.074598 1.824511 0.000000 4 C 1.315671 2.091103 2.092426 0.000000 5 H 2.072385 2.415619 3.042151 1.076821 0.000000 6 C 2.506156 3.486451 2.766351 1.508300 2.196292 7 H 2.634009 3.704984 2.445907 2.137852 3.073208 8 H 3.170751 4.079291 3.466586 2.130692 2.558390 9 C 3.612478 4.481513 3.937346 2.536884 2.821379 10 H 3.988974 4.695430 4.548706 2.764579 2.616070 11 H 4.501330 5.441421 4.676451 3.455850 3.794247 12 C 3.760640 4.527801 3.955701 3.066499 3.437828 13 H 3.845122 4.679512 3.742536 3.437828 4.063097 14 C 4.390327 4.922779 4.744999 3.760640 3.845122 15 H 4.744999 5.165259 5.295794 3.955701 3.742536 16 H 4.922779 5.364254 5.165259 4.527801 4.679512 6 7 8 9 10 6 C 0.000000 7 H 1.084941 0.000000 8 H 1.086961 1.751076 0.000000 9 C 1.550817 2.169825 2.156425 0.000000 10 H 2.169825 3.060286 2.495652 1.084941 0.000000 11 H 2.156425 2.495652 2.427810 1.086961 1.751076 12 C 2.536884 2.764579 3.455850 1.508300 2.137852 13 H 2.821379 2.616070 3.794247 2.196292 3.073208 14 C 3.612478 3.988974 4.501330 2.506156 2.634009 15 H 3.937346 4.548706 4.676451 2.766351 2.445907 16 H 4.481513 4.695430 5.441421 3.486451 3.704984 11 12 13 14 15 11 H 0.000000 12 C 2.130692 0.000000 13 H 2.558390 1.076821 0.000000 14 C 3.170751 1.315671 2.072385 0.000000 15 H 3.466586 2.092426 3.042151 1.074598 0.000000 16 H 4.079291 2.091103 2.415619 1.073279 1.824511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128187 2.191418 -0.985888 2 1 0 0.378197 2.655329 -1.810685 3 1 0 -1.186011 2.367432 -0.916701 4 6 0 0.510484 1.445773 -0.110043 5 1 0 1.570569 1.288605 -0.215214 6 6 0 -0.128187 0.764740 1.074550 7 1 0 -1.196524 0.953765 1.079270 8 1 0 0.280724 1.180999 1.991613 9 6 0 0.128187 -0.764740 1.074550 10 1 0 1.196524 -0.953765 1.079270 11 1 0 -0.280724 -1.180999 1.991613 12 6 0 -0.510484 -1.445773 -0.110043 13 1 0 -1.570569 -1.288605 -0.215214 14 6 0 0.128187 -2.191418 -0.985888 15 1 0 1.186011 -2.367432 -0.916701 16 1 0 -0.378197 -2.655329 -1.810685 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450475 2.1864472 1.7838419 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7369140888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691667018 A.U. after 8 cycles Convg = 0.4944D-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 -0.000001239 -0.000020203 -0.000017241 2 1 0.000003003 0.000004058 0.000003137 3 1 -0.000004919 -0.000000363 0.000009868 4 6 -0.000004642 0.000023198 0.000004459 5 1 0.000001393 -0.000002147 0.000003794 6 6 0.000008122 -0.000000703 -0.000007454 7 1 0.000000868 0.000002817 -0.000001446 8 1 0.000000499 -0.000001962 0.000002701 9 6 -0.000009735 0.000000703 0.000005173 10 1 -0.000001653 -0.000002817 0.000000337 11 1 0.000002380 0.000001962 0.000001370 12 6 0.000005752 -0.000023198 -0.000002890 13 1 0.000003112 0.000002147 0.000002578 14 6 -0.000015842 0.000020203 -0.000006915 15 1 0.000010944 0.000000363 -0.000001349 16 1 0.000001957 -0.000004058 0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023198 RMS 0.000008187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016201 RMS 0.000003438 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 Trust test= 1.04D+00 RLast= 1.36D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00206 0.01043 0.01142 0.01370 Eigenvalues --- 0.01891 0.02321 0.02791 0.02944 0.03779 Eigenvalues --- 0.03857 0.04944 0.05473 0.05570 0.06906 Eigenvalues --- 0.09038 0.09216 0.09888 0.10896 0.11690 Eigenvalues --- 0.13172 0.13581 0.14071 0.15809 0.16000 Eigenvalues --- 0.16752 0.20241 0.22766 0.27183 0.30092 Eigenvalues --- 0.33998 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37292 0.37503 0.37854 0.41198 Eigenvalues --- 0.51685 0.706831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.04344. Iteration 1 RMS(Cart)= 0.00021423 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00000 0.00000 0.00001 0.00001 2.02821 R2 2.03070 -0.00001 0.00001 -0.00002 -0.00001 2.03069 R3 2.48626 -0.00002 0.00000 -0.00002 -0.00002 2.48624 R4 8.96675 0.00000 -0.00033 -0.00031 -0.00064 8.96611 R5 8.96675 0.00000 -0.00033 -0.00031 -0.00064 8.96611 R6 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R7 2.85027 0.00000 0.00000 0.00001 0.00001 2.85028 R8 2.05024 0.00000 0.00000 0.00001 0.00000 2.05025 R9 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R10 2.93062 0.00000 0.00001 0.00001 0.00002 2.93064 R11 2.05024 0.00000 0.00000 0.00001 0.00000 2.05025 R12 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R13 2.85027 0.00000 0.00000 0.00001 0.00001 2.85028 R14 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R15 2.48626 -0.00002 0.00000 -0.00002 -0.00002 2.48624 R16 2.03070 -0.00001 0.00001 -0.00002 -0.00001 2.03069 R17 2.02820 0.00000 0.00000 0.00001 0.00001 2.02821 A1 2.02988 0.00000 -0.00002 -0.00004 -0.00005 2.02982 A2 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A3 1.87110 0.00000 -0.00004 -0.00004 -0.00008 1.87103 A4 2.12683 0.00000 0.00002 0.00003 0.00005 2.12689 A5 2.01426 0.00000 -0.00001 -0.00009 -0.00010 2.01417 A6 0.81115 0.00000 0.00007 0.00019 0.00026 0.81142 A7 1.12525 0.00000 0.00001 0.00010 0.00011 1.12537 A8 2.08931 0.00000 0.00000 -0.00004 -0.00004 2.08927 A9 2.18118 0.00000 0.00000 0.00006 0.00006 2.18124 A10 2.01270 0.00000 0.00000 -0.00002 -0.00002 2.01268 A11 1.91953 0.00000 -0.00001 0.00003 0.00003 1.91955 A12 1.90754 0.00000 0.00001 -0.00003 -0.00002 1.90752 A13 1.95553 0.00000 -0.00001 -0.00002 -0.00002 1.95551 A14 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A15 1.91199 0.00000 -0.00001 0.00003 0.00002 1.91201 A16 1.89178 0.00000 0.00000 -0.00002 -0.00002 1.89176 A17 1.91199 0.00000 -0.00001 0.00003 0.00002 1.91201 A18 1.89178 0.00000 0.00000 -0.00002 -0.00002 1.89176 A19 1.95553 0.00000 -0.00001 -0.00002 -0.00002 1.95551 A20 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A21 1.91953 0.00000 -0.00001 0.00003 0.00003 1.91955 A22 1.90754 0.00000 0.00001 -0.00003 -0.00002 1.90752 A23 2.01270 0.00000 0.00000 -0.00002 -0.00002 2.01268 A24 2.18118 0.00000 0.00000 0.00006 0.00006 2.18124 A25 2.08931 0.00000 0.00000 -0.00004 -0.00004 2.08927 A26 0.81115 0.00000 0.00007 0.00019 0.00026 0.81142 A27 2.01426 0.00000 -0.00001 -0.00009 -0.00010 2.01417 A28 1.87110 0.00000 -0.00004 -0.00004 -0.00008 1.87103 A29 2.12683 0.00000 0.00002 0.00003 0.00005 2.12689 A30 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A31 2.02988 0.00000 -0.00002 -0.00004 -0.00005 2.02982 A32 1.12525 0.00000 0.00001 0.00010 0.00011 1.12537 D1 2.18223 0.00000 -0.00006 -0.00006 -0.00012 2.18211 D2 -0.95647 0.00000 -0.00006 -0.00008 -0.00014 -0.95661 D3 -0.03222 0.00000 0.00002 0.00011 0.00014 -0.03208 D4 -0.00191 0.00000 0.00001 -0.00004 -0.00003 -0.00194 D5 3.13878 0.00000 0.00002 0.00006 0.00008 3.13885 D6 3.13663 0.00000 0.00001 -0.00002 -0.00001 3.13662 D7 -0.00588 0.00001 0.00002 0.00008 0.00010 -0.00578 D8 1.45914 0.00000 0.00000 0.00004 0.00004 1.45918 D9 -1.68336 0.00000 0.00002 0.00013 0.00015 -1.68321 D10 -2.14977 0.00000 -0.00004 -0.00035 -0.00039 -2.15016 D11 0.14273 0.00000 -0.00011 -0.00051 -0.00062 0.14211 D12 2.07617 0.00000 -0.00006 -0.00036 -0.00043 2.07574 D13 2.07617 0.00000 -0.00006 -0.00036 -0.00043 2.07574 D14 0.14273 0.00000 -0.00011 -0.00051 -0.00062 0.14211 D15 -2.14977 0.00000 -0.00004 -0.00035 -0.00039 -2.15016 D16 0.03219 0.00000 -0.00007 -0.00010 -0.00016 0.03202 D17 -2.02286 0.00000 -0.00007 -0.00010 -0.00018 -2.02304 D18 2.16317 0.00000 -0.00008 -0.00005 -0.00013 2.16304 D19 -3.11028 0.00000 -0.00005 -0.00001 -0.00006 -3.11034 D20 1.11786 0.00000 -0.00006 -0.00002 -0.00008 1.11778 D21 -0.97929 0.00000 -0.00007 0.00004 -0.00003 -0.97932 D22 1.01554 0.00000 -0.00001 -0.00028 -0.00030 1.01524 D23 3.05713 0.00000 -0.00001 -0.00027 -0.00028 3.05685 D24 -1.11974 0.00000 0.00000 -0.00033 -0.00033 -1.12007 D25 -3.13236 0.00000 -0.00003 -0.00023 -0.00026 -3.13262 D26 -1.09077 0.00000 -0.00003 -0.00022 -0.00025 -1.09102 D27 1.01554 0.00000 -0.00001 -0.00028 -0.00030 1.01524 D28 -1.09077 0.00000 -0.00003 -0.00022 -0.00025 -1.09102 D29 0.95083 0.00000 -0.00003 -0.00021 -0.00023 0.95059 D30 3.05713 0.00000 -0.00001 -0.00027 -0.00028 3.05685 D31 -0.97929 0.00000 -0.00007 0.00004 -0.00003 -0.97932 D32 2.16317 0.00000 -0.00008 -0.00005 -0.00013 2.16304 D33 -3.11028 0.00000 -0.00005 -0.00001 -0.00006 -3.11034 D34 0.03219 0.00000 -0.00007 -0.00010 -0.00016 0.03202 D35 1.11786 0.00000 -0.00006 -0.00002 -0.00008 1.11778 D36 -2.02286 0.00000 -0.00007 -0.00010 -0.00018 -2.02304 D37 -1.68336 0.00000 0.00002 0.00013 0.00015 -1.68321 D38 -0.00588 0.00001 0.00002 0.00008 0.00010 -0.00578 D39 3.13878 0.00000 0.00002 0.00006 0.00008 3.13885 D40 1.45914 0.00000 0.00000 0.00004 0.00004 1.45918 D41 3.13663 0.00000 0.00001 -0.00002 -0.00001 3.13662 D42 -0.00191 0.00000 0.00001 -0.00004 -0.00003 -0.00194 D43 -0.03222 0.00000 0.00002 0.00011 0.00014 -0.03208 D44 -0.95647 0.00000 -0.00006 -0.00008 -0.00014 -0.95661 D45 2.18223 0.00000 -0.00006 -0.00006 -0.00012 2.18211 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-4.644239D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(1,15) 4.745 -DE/DX = 0.0 ! ! R5 R(3,14) 4.745 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R7 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R9 R(6,8) 1.087 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R12 R(9,11) 1.087 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3034 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8377 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.2062 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.8586 -DE/DX = 0.0 ! ! A5 A(3,1,15) 115.4087 -DE/DX = 0.0 ! ! A6 A(4,1,15) 46.4757 -DE/DX = 0.0 ! ! A7 A(1,3,14) 64.4721 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.7086 -DE/DX = 0.0 ! ! A9 A(1,4,6) 124.9721 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.3192 -DE/DX = 0.0 ! ! A11 A(4,6,7) 109.9808 -DE/DX = 0.0 ! ! A12 A(4,6,8) 109.2938 -DE/DX = 0.0 ! ! A13 A(4,6,9) 112.0435 -DE/DX = 0.0 ! ! A14 A(7,6,8) 107.4605 -DE/DX = 0.0 ! ! A15 A(7,6,9) 109.5491 -DE/DX = 0.0 ! ! A16 A(8,6,9) 108.3908 -DE/DX = 0.0 ! ! A17 A(6,9,10) 109.5491 -DE/DX = 0.0 ! ! A18 A(6,9,11) 108.3908 -DE/DX = 0.0 ! ! A19 A(6,9,12) 112.0435 -DE/DX = 0.0 ! ! A20 A(10,9,11) 107.4605 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.9808 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.2938 -DE/DX = 0.0 ! ! A23 A(9,12,13) 115.3192 -DE/DX = 0.0 ! ! A24 A(9,12,14) 124.9721 -DE/DX = 0.0 ! ! A25 A(13,12,14) 119.7086 -DE/DX = 0.0 ! ! A26 A(3,14,12) 46.4757 -DE/DX = 0.0 ! ! A27 A(3,14,15) 115.4087 -DE/DX = 0.0 ! ! A28 A(3,14,16) 107.2062 -DE/DX = 0.0 ! ! A29 A(12,14,15) 121.8586 -DE/DX = 0.0 ! ! A30 A(12,14,16) 121.8377 -DE/DX = 0.0 ! ! A31 A(15,14,16) 116.3034 -DE/DX = 0.0 ! ! A32 A(1,15,14) 64.4721 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 125.0324 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) -54.8015 -DE/DX = 0.0 ! ! D3 D(15,1,3,14) -1.8461 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -0.1093 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 179.8386 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 179.7154 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -0.3367 -DE/DX = 0.0 ! ! D8 D(15,1,4,5) 83.6025 -DE/DX = 0.0 ! ! D9 D(15,1,4,6) -96.4495 -DE/DX = 0.0 ! ! D10 D(2,1,15,14) -123.1725 -DE/DX = 0.0 ! ! D11 D(3,1,15,14) 8.178 -DE/DX = 0.0 ! ! D12 D(4,1,15,14) 118.9558 -DE/DX = 0.0 ! ! D13 D(1,3,14,12) 118.9558 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 8.178 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -123.1725 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.8442 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -115.9015 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 123.9407 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -178.2059 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 64.0484 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -56.1093 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 58.1862 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 175.1609 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -64.1566 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -179.4711 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -62.4964 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 58.1862 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -62.4964 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 54.4784 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 175.1609 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -56.1093 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 123.9407 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -178.2059 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 1.8442 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 64.0484 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -115.9015 -DE/DX = 0.0 ! ! D37 D(9,12,14,3) -96.4495 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -0.3367 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 179.8386 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) 83.6025 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 179.7154 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -0.1093 -DE/DX = 0.0 ! ! D43 D(3,14,15,1) -1.8461 -DE/DX = 0.0 ! ! D44 D(12,14,15,1) -54.8015 -DE/DX = 0.0 ! ! D45 D(16,14,15,1) 125.0324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644205 1.074553 0.159670 2 1 0 -0.728745 1.074958 1.229614 3 1 0 -0.143966 1.918517 -0.278790 4 6 0 -1.123596 0.093304 -0.574037 5 1 0 -1.614809 -0.738282 -0.097889 6 6 0 -1.047422 0.022020 -2.078724 7 1 0 -0.510802 0.882680 -2.463952 8 1 0 -2.052645 0.053071 -2.491092 9 6 0 -0.358813 -1.279425 -2.565644 10 1 0 -0.900883 -2.140084 -2.188123 11 1 0 -0.412523 -1.310476 -3.650833 12 6 0 1.085211 -1.350709 -2.135899 13 1 0 1.697866 -0.519123 -2.440304 14 6 0 1.617159 -2.331958 -1.439356 15 1 0 1.037029 -3.175922 -1.113880 16 1 0 2.654093 -2.332363 -1.162413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.074598 1.824511 0.000000 4 C 1.315671 2.091103 2.092426 0.000000 5 H 2.072385 2.415619 3.042151 1.076821 0.000000 6 C 2.506156 3.486451 2.766351 1.508300 2.196292 7 H 2.634009 3.704984 2.445907 2.137852 3.073208 8 H 3.170751 4.079291 3.466586 2.130692 2.558390 9 C 3.612478 4.481513 3.937346 2.536884 2.821379 10 H 3.988974 4.695430 4.548706 2.764579 2.616070 11 H 4.501330 5.441421 4.676451 3.455850 3.794247 12 C 3.760640 4.527801 3.955701 3.066499 3.437828 13 H 3.845122 4.679512 3.742536 3.437828 4.063097 14 C 4.390327 4.922779 4.744999 3.760640 3.845122 15 H 4.744999 5.165259 5.295794 3.955701 3.742536 16 H 4.922779 5.364254 5.165259 4.527801 4.679512 6 7 8 9 10 6 C 0.000000 7 H 1.084941 0.000000 8 H 1.086961 1.751076 0.000000 9 C 1.550817 2.169825 2.156425 0.000000 10 H 2.169825 3.060286 2.495652 1.084941 0.000000 11 H 2.156425 2.495652 2.427810 1.086961 1.751076 12 C 2.536884 2.764579 3.455850 1.508300 2.137852 13 H 2.821379 2.616070 3.794247 2.196292 3.073208 14 C 3.612478 3.988974 4.501330 2.506156 2.634009 15 H 3.937346 4.548706 4.676451 2.766351 2.445907 16 H 4.481513 4.695430 5.441421 3.486451 3.704984 11 12 13 14 15 11 H 0.000000 12 C 2.130692 0.000000 13 H 2.558390 1.076821 0.000000 14 C 3.170751 1.315671 2.072385 0.000000 15 H 3.466586 2.092426 3.042151 1.074598 0.000000 16 H 4.079291 2.091103 2.415619 1.073279 1.824511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128187 2.191418 -0.985888 2 1 0 0.378197 2.655329 -1.810685 3 1 0 -1.186011 2.367432 -0.916701 4 6 0 0.510484 1.445773 -0.110043 5 1 0 1.570569 1.288605 -0.215214 6 6 0 -0.128187 0.764740 1.074550 7 1 0 -1.196524 0.953765 1.079270 8 1 0 0.280724 1.180999 1.991613 9 6 0 0.128187 -0.764740 1.074550 10 1 0 1.196524 -0.953765 1.079270 11 1 0 -0.280724 -1.180999 1.991613 12 6 0 -0.510484 -1.445773 -0.110043 13 1 0 -1.570569 -1.288605 -0.215214 14 6 0 0.128187 -2.191418 -0.985888 15 1 0 1.186011 -2.367432 -0.916701 16 1 0 -0.378197 -2.655329 -1.810685 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450475 2.1864472 1.7838419 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97731 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35709 0.36484 0.37663 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44019 0.50063 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61875 0.84680 0.90496 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94784 1.01701 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12275 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40326 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62137 1.62820 1.65837 Alpha virt. eigenvalues -- 1.72970 1.76959 1.97846 2.18690 2.25553 Alpha virt. eigenvalues -- 2.49058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187668 0.396372 0.399981 0.549004 -0.040198 -0.078355 2 H 0.396372 0.467178 -0.021813 -0.051146 -0.002164 0.002631 3 H 0.399981 -0.021813 0.472000 -0.055074 0.002328 -0.001965 4 C 0.549004 -0.051146 -0.055074 5.266750 0.398149 0.267084 5 H -0.040198 -0.002164 0.002328 0.398149 0.461011 -0.041261 6 C -0.078355 0.002631 -0.001965 0.267084 -0.041261 5.458639 7 H 0.001954 0.000056 0.002359 -0.050534 0.002267 0.391221 8 H 0.000533 -0.000064 0.000080 -0.048812 -0.000154 0.387702 9 C 0.000848 -0.000071 0.000001 -0.090293 -0.000403 0.248411 10 H 0.000080 0.000001 0.000004 -0.001257 0.001945 -0.041202 11 H -0.000049 0.000001 0.000000 0.003922 -0.000024 -0.045023 12 C 0.000696 0.000006 0.000027 0.001762 0.000186 -0.090293 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000403 14 C -0.000064 0.000004 0.000000 0.000696 0.000060 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001954 0.000533 0.000848 0.000080 -0.000049 0.000696 2 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 3 H 0.002359 0.000080 0.000001 0.000004 0.000000 0.000027 4 C -0.050534 -0.048812 -0.090293 -0.001257 0.003922 0.001762 5 H 0.002267 -0.000154 -0.000403 0.001945 -0.000024 0.000186 6 C 0.391221 0.387702 0.248411 -0.041202 -0.045023 -0.090293 7 H 0.501020 -0.023225 -0.041202 0.002908 -0.001295 -0.001257 8 H -0.023225 0.503809 -0.045023 -0.001295 -0.001408 0.003922 9 C -0.041202 -0.045023 5.458639 0.391221 0.387702 0.267084 10 H 0.002908 -0.001295 0.391221 0.501020 -0.023225 -0.050534 11 H -0.001295 -0.001408 0.387702 -0.023225 0.503809 -0.048812 12 C -0.001257 0.003922 0.267084 -0.050534 -0.048812 5.266750 13 H 0.001945 -0.000024 -0.041261 0.002267 -0.000154 0.398149 14 C 0.000080 -0.000049 -0.078355 0.001954 0.000533 0.549004 15 H 0.000004 0.000000 -0.001965 0.002359 0.000080 -0.055074 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051146 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000403 0.000848 0.000001 -0.000071 7 H 0.001945 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041261 -0.078355 -0.001965 0.002631 10 H 0.002267 0.001954 0.002359 0.000056 11 H -0.000154 0.000533 0.000080 -0.000064 12 C 0.398149 0.549004 -0.055074 -0.051146 13 H 0.461011 -0.040198 0.002328 -0.002164 14 C -0.040198 5.187668 0.399981 0.396372 15 H 0.002328 0.399981 0.472000 -0.021813 16 H -0.002164 0.396372 -0.021813 0.467178 Mulliken atomic charges: 1 1 C -0.418535 2 H 0.209008 3 H 0.202044 4 C -0.190468 5 H 0.218211 6 C -0.457965 7 H 0.213696 8 H 0.224008 9 C -0.457965 10 H 0.213696 11 H 0.224008 12 C -0.190468 13 H 0.218211 14 C -0.418535 15 H 0.202044 16 H 0.209008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007482 2 H 0.000000 3 H 0.000000 4 C 0.027743 5 H 0.000000 6 C -0.020261 7 H 0.000000 8 H 0.000000 9 C -0.020261 10 H 0.000000 11 H 0.000000 12 C 0.027743 13 H 0.000000 14 C -0.007482 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4082 YY= -41.6939 ZZ= -38.3912 XY= -0.7735 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4229 YY= -2.8628 ZZ= 0.4399 XY= -0.7735 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2399 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8911 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1937 XYZ= -0.5221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7723 YYYY= -710.6521 ZZZZ= -250.2793 XXXY= -11.0495 XXXZ= 0.0000 YYYX= -18.4930 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3981 XXZZ= -59.5084 YYZZ= -136.8297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6473 N-N= 2.187369140888D+02 E-N=-9.757248307197D+02 KE= 2.312792462291D+02 Symmetry A KE= 1.166988354245D+02 Symmetry B KE= 1.145804108046D+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=1.07327932 B2=1.07459787 B3=1.31567135 B4=1.07682069 B5=1.50829969 B6=1.08494095 B7=1.08696052 B8=1.55081708 B9=1.08494095 B10=1.08696052 B11=1.50829969 B12=1.07682069 B13=1.31567135 B14=1.07459787 B15=1.07327932 A1=116.30343763 A2=121.85860275 A3=119.70864703 A4=124.97212476 A5=109.98084066 A6=109.29382088 A7=112.04352948 A8=109.54910969 A9=108.39082788 A10=112.04352948 A11=115.31920957 A12=124.97212476 A13=121.85860275 A14=121.83774385 D1=-179.83390337 D2=179.71539362 D3=-0.33669831 D4=1.84415318 D5=-115.90152836 D6=123.94074491 D7=58.18618521 D8=175.16089292 D9=-64.15656946 D10=-56.10930801 D11=123.94074491 D12=-0.33669831 D13=179.83857071 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2011|0||# opt hf/3-21g geom=connectivity||jyx gau1 opt||0,1|C,-0.6442051053,1.0745531378,0.1 596698679|H,-0.7287448518,1.0749584002,1.2296144319|H,-0.143966194,1.9 185169354,-0.2787896196|C,-1.1235961724,0.0933041164,-0.574036933|H,-1 .6148093296,-0.7382818606,-0.0978886433|C,-1.0474222163,0.0220203202,- 2.0787243095|H,-0.5108016435,0.882679759,-2.4639522303|H,-2.0526446102 ,0.0530712396,-2.4910918133|C,-0.3588132121,-1.2794250548,-2.565644405 9|H,-0.9008831032,-2.1400844936,-2.1881229849|H,-0.4125228919,-1.31047 59743,-3.6508330023|C,1.0852109699,-1.3507088511,-2.1358994416|H,1.697 8656016,-0.5191228741,-2.440303551|C,1.6171593532,-2.3319578724,-1.439 3562755|H,1.0370294803,-3.1759216701,-1.1138796694|H,2.6540926777,-2.3 323631348,-1.1624129248||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69 1667|RMSD=4.944e-009|RMSF=8.187e-006|Thermal=0.|Dipole=-0.0864272,0.,- 0.1222265|PG=C02 [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 5 minutes 2.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 13 15:42:16 2011.