Entering Link 1 = C:\G03W\l1.exe PID= 3996. 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 10-Feb-2011 ****************************************** %mem=250MB %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\gauche_high_energy_reactan t.chk -------------------------------- # 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; ---------------------------------------------- Cope Rearrangement Tutorial Gauche High Energy ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.41162 0. 0. H -1.96621 0.53577 -0.81207 H -3.4757 0.0021 -0.1123 C -2.0345 0.6778 1.3304 H -2.38946 1.6872 1.32962 H -2.4815 0.14316 2.14235 C -0.50315 0.67228 1.49334 H -0.05775 1.11162 2.36139 C -1.8983 -1.45193 0. H -2.38813 -2.19061 -0.59943 C -0.82832 -1.79728 0.7566 H -0.33437 -1.063 1.35806 H -0.47624 -2.80769 0.75249 C 0.28225 0.1129 0.54108 H -0.15568 -0.30506 -0.3412 H 1.34396 0.08912 0.67195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.559 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 179.8889 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 179.8889 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.1111 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 59.8889 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -86.14 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 93.86 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 33.86 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -146.14 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 153.86 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -26.14 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 179.51 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -0.49 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 59.51 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -120.49 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -60.49 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 119.51 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 1.6069 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -178.3931 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -178.3931 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 1.6069 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411616 0.000000 0.000000 2 1 0 -1.966206 0.535770 -0.812072 3 1 0 -3.475704 0.002103 -0.112300 4 6 0 -2.034497 0.677796 1.330404 5 1 0 -2.389461 1.687202 1.329621 6 1 0 -2.481496 0.143158 2.142348 7 6 0 -0.503151 0.672281 1.493341 8 1 0 -0.057753 1.111618 2.361387 9 6 0 -1.898300 -1.451932 0.000000 10 1 0 -2.388134 -2.190611 -0.599430 11 6 0 -0.828316 -1.797276 0.756597 12 1 0 -0.334374 -1.063000 1.358063 13 1 0 -0.476243 -2.807685 0.752489 14 6 0 0.282255 0.112900 0.541082 15 1 0 -0.155683 -0.305064 -0.341197 16 1 0 1.343955 0.089121 0.671953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468154 2.469538 1.070000 0.000000 6 H 2.148263 3.024610 2.468154 1.070000 1.747303 7 C 2.514810 2.733878 3.444313 1.540000 2.148263 8 H 3.514614 3.747617 4.362630 2.271265 2.613943 9 C 1.540000 2.148263 2.148263 2.514809 3.444313 10 H 2.271265 2.767019 2.495616 3.475209 4.331128 11 C 2.511867 3.032922 3.316837 2.812491 3.860973 12 H 2.699859 3.150941 3.628274 2.433425 3.433337 13 H 3.492135 3.980771 4.199945 3.861440 4.919095 14 C 2.749992 2.658086 3.815946 2.511867 3.199732 15 H 2.301893 2.051029 3.342049 2.700038 3.427903 16 H 3.816252 3.654995 4.883825 3.491996 4.113974 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.619241 1.070000 0.000000 9 C 2.733877 2.947675 3.941516 0.000000 10 H 3.601741 4.016093 5.010172 1.070000 0.000000 11 C 2.901481 2.597544 3.410393 1.355200 2.103938 12 H 2.584580 1.748710 2.410838 2.107479 3.053066 13 H 3.828867 3.558054 4.257302 2.103938 2.421527 14 C 3.194259 1.355200 2.103938 2.737935 3.706468 15 H 3.431954 2.107479 3.052956 2.113868 2.933566 16 H 4.098666 2.103938 2.421667 3.652203 4.554348 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.220042 1.558984 3.024868 0.000000 15 H 1.970859 1.869194 2.749913 1.070000 0.000000 16 H 2.878267 2.148237 3.422148 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734147 1.096508 0.448545 2 1 0 0.463717 1.026866 1.481462 3 1 0 1.363711 1.949089 0.301384 4 6 0 -0.538208 1.244237 -0.406376 5 1 0 -1.064120 2.128784 -0.113303 6 1 0 -0.267660 1.315824 -1.439129 7 6 0 -1.443026 0.015846 -0.196710 8 1 0 -2.380135 -0.049740 -0.708985 9 6 0 1.489618 -0.178067 0.028639 10 1 0 2.547063 -0.244659 0.177894 11 6 0 0.819732 -1.215641 -0.529267 12 1 0 -0.237707 -1.154892 -0.681028 13 1 0 1.350083 -2.098640 -0.818995 14 6 0 -1.056453 -0.982355 0.634387 15 1 0 -0.132446 -0.910597 1.169141 16 1 0 -1.677372 -1.845205 0.756246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8097512 4.0612858 2.6974178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7670759166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.562213233 A.U. after 14 cycles Convg = 0.3191D-08 -V/T = 1.9995 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16573 -11.16359 -11.16355 -11.16319 -11.16086 Alpha occ. eigenvalues -- -11.13171 -1.12808 -1.01744 -0.99248 -0.86839 Alpha occ. eigenvalues -- -0.77936 -0.72052 -0.68229 -0.64797 -0.59435 Alpha occ. eigenvalues -- -0.58478 -0.55291 -0.53921 -0.50171 -0.47534 Alpha occ. eigenvalues -- -0.46185 -0.35076 -0.28920 Alpha virt. eigenvalues -- 0.14100 0.22917 0.27873 0.30832 0.32108 Alpha virt. eigenvalues -- 0.33579 0.35594 0.35902 0.38127 0.38479 Alpha virt. eigenvalues -- 0.39514 0.40320 0.42026 0.50069 0.51388 Alpha virt. eigenvalues -- 0.57308 0.62106 0.87020 0.93946 0.96251 Alpha virt. eigenvalues -- 0.96411 1.02013 1.02761 1.03858 1.05327 Alpha virt. eigenvalues -- 1.07934 1.10294 1.12248 1.14961 1.16222 Alpha virt. eigenvalues -- 1.20890 1.28433 1.30520 1.33579 1.35249 Alpha virt. eigenvalues -- 1.37084 1.38646 1.41058 1.43513 1.43937 Alpha virt. eigenvalues -- 1.47049 1.49962 1.61557 1.67756 1.72970 Alpha virt. eigenvalues -- 1.82917 2.00335 2.05169 2.11199 2.36372 Alpha virt. eigenvalues -- 2.70959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.476203 0.378324 0.394811 0.260774 -0.041396 -0.045569 2 H 0.378324 0.503293 -0.022251 -0.046353 -0.000455 0.003376 3 H 0.394811 -0.022251 0.477928 -0.038353 -0.002646 -0.001047 4 C 0.260774 -0.046353 -0.038353 5.424400 0.389248 0.381453 5 H -0.041396 -0.000455 -0.002646 0.389248 0.493141 -0.023521 6 H -0.045569 0.003376 -0.001047 0.381453 -0.023521 0.498614 7 C -0.084066 -0.002636 0.003505 0.272717 -0.045362 -0.050420 8 H 0.002065 0.000005 -0.000023 -0.028343 -0.000841 -0.000138 9 C 0.275584 -0.049850 -0.039947 -0.095576 0.004242 -0.002600 10 H -0.030899 0.000804 -0.001851 0.002103 -0.000029 0.000056 11 C -0.086966 0.000079 0.002907 0.000178 -0.000572 0.006202 12 H 0.000665 0.000916 -0.000175 -0.005016 0.000254 0.001422 13 H 0.002733 -0.000078 -0.000050 -0.000110 0.000004 -0.000105 14 C -0.015426 0.003043 -0.000051 -0.091631 0.002608 0.000809 15 H -0.003813 0.001129 0.000240 -0.000933 -0.000031 0.000189 16 H 0.000043 -0.000031 0.000001 0.002690 -0.000064 -0.000043 7 8 9 10 11 12 1 C -0.084066 0.002065 0.275584 -0.030899 -0.086966 0.000665 2 H -0.002636 0.000005 -0.049850 0.000804 0.000079 0.000916 3 H 0.003505 -0.000023 -0.039947 -0.001851 0.002907 -0.000175 4 C 0.272717 -0.028343 -0.095576 0.002103 0.000178 -0.005016 5 H -0.045362 -0.000841 0.004242 -0.000029 -0.000572 0.000254 6 H -0.050420 -0.000138 -0.002600 0.000056 0.006202 0.001422 7 C 5.504205 0.409374 0.021190 -0.000226 -0.129592 -0.073733 8 H 0.409374 0.436194 -0.000121 0.000001 0.000898 -0.000143 9 C 0.021190 -0.000121 5.365003 0.408948 0.513237 -0.060611 10 H -0.000226 0.000001 0.408948 0.441374 -0.040152 0.001774 11 C -0.129592 0.000898 0.513237 -0.040152 5.635305 0.435419 12 H -0.073733 -0.000143 -0.060611 0.001774 0.435419 0.463389 13 H 0.001916 -0.000003 -0.046287 -0.002454 0.386605 -0.017047 14 C 0.551008 -0.042616 -0.027370 0.000112 -0.231551 -0.059098 15 H -0.050062 0.001583 -0.019104 0.000067 -0.028205 -0.015696 16 H -0.049004 -0.001747 0.000564 -0.000002 0.003594 0.001063 13 14 15 16 1 C 0.002733 -0.015426 -0.003813 0.000043 2 H -0.000078 0.003043 0.001129 -0.000031 3 H -0.000050 -0.000051 0.000240 0.000001 4 C -0.000110 -0.091631 -0.000933 0.002690 5 H 0.000004 0.002608 -0.000031 -0.000064 6 H -0.000105 0.000809 0.000189 -0.000043 7 C 0.001916 0.551008 -0.050062 -0.049004 8 H -0.000003 -0.042616 0.001583 -0.001747 9 C -0.046287 -0.027370 -0.019104 0.000564 10 H -0.002454 0.000112 0.000067 -0.000002 11 C 0.386605 -0.231551 -0.028205 0.003594 12 H -0.017047 -0.059098 -0.015696 0.001063 13 H 0.467623 0.006449 0.001578 -0.000227 14 C 0.006449 5.597583 0.417704 0.389555 15 H 0.001578 0.417704 0.422878 -0.015496 16 H -0.000227 0.389555 -0.015496 0.436864 Mulliken atomic charges: 1 1 C -0.483067 2 H 0.230685 3 H 0.227001 4 C -0.427247 5 H 0.225419 6 H 0.231323 7 C -0.278813 8 H 0.223858 9 C -0.247301 10 H 0.220375 11 C -0.467385 12 H 0.326617 13 H 0.199452 14 C -0.501128 15 H 0.287973 16 H 0.232238 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025381 2 H 0.000000 3 H 0.000000 4 C 0.029495 5 H 0.000000 6 H 0.000000 7 C -0.054955 8 H 0.000000 9 C -0.026927 10 H 0.000000 11 C 0.058684 12 H 0.000000 13 H 0.000000 14 C 0.019083 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 546.3221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1259 Y= -0.0342 Z= 0.1663 Tot= 0.2114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9432 YY= -37.1391 ZZ= -40.7621 XY= 1.3307 XZ= 2.1138 YZ= -0.4167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0049 YY= 1.8091 ZZ= -1.8140 XY= 1.3307 XZ= 2.1138 YZ= -0.4167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6283 YYY= -0.5039 ZZZ= 1.1098 XYY= -1.5463 XXY= -1.4786 XXZ= -2.0521 XZZ= -0.7597 YZZ= 0.8718 YYZ= 0.1019 XYZ= 1.1626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0861 YYYY= -284.4906 ZZZZ= -110.7987 XXXY= 4.2751 XXXZ= 11.8411 YYYX= 3.7867 YYYZ= 0.7879 ZZZX= 4.9682 ZZZY= -2.0113 XXYY= -99.9212 XXZZ= -81.5034 YYZZ= -68.1016 XXYZ= -0.3675 YYXZ= -3.7615 ZZXY= 0.8002 N-N= 2.367670759166D+02 E-N=-1.012077307504D+03 KE= 2.316892891617D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002655165 -0.024521398 0.015798816 2 1 0.001243600 0.007667569 -0.010337222 3 1 -0.009767253 0.000803538 -0.003959625 4 6 0.025800189 -0.001143786 -0.009476208 5 1 -0.003771329 0.011170025 0.004008652 6 1 -0.006040548 -0.004686031 0.007836310 7 6 0.022748709 0.038942262 -0.043687271 8 1 -0.001743773 0.000100088 0.003834758 9 6 0.024322347 -0.007993567 0.031313963 10 1 -0.002450438 0.001335919 -0.004505680 11 6 -0.067414482 -0.069739940 -0.008589111 12 1 -0.022531936 -0.076000569 0.008729935 13 1 -0.000377852 -0.007081579 -0.001693102 14 6 0.009472510 0.113810276 0.012484125 15 1 0.024585370 0.019033263 0.000438571 16 1 0.003269721 -0.001696070 -0.002196912 ------------------------------------------------------------------- Cartesian Forces: Max 0.113810276 RMS 0.028089126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.228891491 RMS 0.056242832 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.01036 0.01215 0.02187 Eigenvalues --- 0.02681 0.02681 0.02681 0.03842 0.04356 Eigenvalues --- 0.05376 0.05410 0.07104 0.08669 0.08672 Eigenvalues --- 0.10635 0.12376 0.15370 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17974 0.21983 Eigenvalues --- 0.21987 0.22000 0.28184 0.28519 0.28519 Eigenvalues --- 0.37013 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53669 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86537688D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.13843729 RMS(Int)= 0.01636095 Iteration 2 RMS(Cart)= 0.07705954 RMS(Int)= 0.00956630 Iteration 3 RMS(Cart)= 0.01138179 RMS(Int)= 0.00864648 Iteration 4 RMS(Cart)= 0.00076959 RMS(Int)= 0.00864544 Iteration 5 RMS(Cart)= 0.00008592 RMS(Int)= 0.00864543 Iteration 6 RMS(Cart)= 0.00000954 RMS(Int)= 0.00864543 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00864543 Iteration 8 RMS(Cart)= 0.00000012 RMS(Int)= 0.00864543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01220 0.00000 0.00575 0.00575 2.02776 R2 2.02201 0.01013 0.00000 0.00478 0.00478 2.02678 R3 2.91018 0.07603 0.00000 0.04039 0.03474 2.94492 R4 2.91018 0.03805 0.00000 0.02268 0.01218 2.92236 R5 2.02201 0.01179 0.00000 0.00556 0.00556 2.02756 R6 2.02201 0.01081 0.00000 0.00510 0.00510 2.02710 R7 2.91018 0.00254 0.00000 0.00275 -0.00316 2.90701 R8 2.02201 0.00243 0.00000 0.00114 0.00114 2.02315 R9 2.56096 -0.08424 0.00000 -0.03168 -0.03171 2.52925 R10 2.02201 0.00272 0.00000 0.00128 0.00128 2.02329 R11 2.56096 -0.05989 0.00000 -0.02262 -0.02302 2.53794 R12 2.02201 0.00501 0.00000 0.00087 0.01165 2.03365 R13 2.02201 0.00657 0.00000 0.00310 0.00310 2.02510 R14 2.94605 0.15449 0.00000 0.10797 0.12220 3.06825 R15 2.02201 -0.01786 0.00000 -0.00842 -0.00842 2.01359 R16 2.02201 0.00301 0.00000 0.00142 0.00142 2.02343 A1 1.91063 0.02267 0.00000 0.00864 0.00418 1.91481 A2 1.91063 -0.00959 0.00000 -0.00195 0.00916 1.91979 A3 1.91063 -0.05637 0.00000 -0.02758 -0.02892 1.88171 A4 1.91063 -0.08967 0.00000 -0.05700 -0.05261 1.85802 A5 1.91063 -0.05436 0.00000 -0.03854 -0.02060 1.89003 A6 1.91063 0.18733 0.00000 0.11643 0.08786 1.99850 A7 1.91063 -0.06438 0.00000 -0.03602 -0.03407 1.87657 A8 1.91063 -0.05685 0.00000 -0.03340 -0.02476 1.88587 A9 1.91063 0.22889 0.00000 0.13729 0.11840 2.02904 A10 1.91063 0.02891 0.00000 0.01109 0.00697 1.91760 A11 1.91063 -0.06836 0.00000 -0.04351 -0.02953 1.88111 A12 1.91063 -0.06822 0.00000 -0.03545 -0.03815 1.87249 A13 2.09241 -0.04190 0.00000 -0.02577 -0.01988 2.07253 A14 2.09836 0.07787 0.00000 0.04767 0.03588 2.13423 A15 2.09241 -0.03598 0.00000 -0.02190 -0.01610 2.07631 A16 2.09241 -0.04370 0.00000 -0.02963 -0.01520 2.07721 A17 2.09836 0.07938 0.00000 0.05402 0.02522 2.12358 A18 2.09241 -0.03569 0.00000 -0.02439 -0.01013 2.08228 A19 2.09836 -0.03334 0.00000 -0.01881 -0.02807 2.07028 A20 2.09241 0.01351 0.00000 0.00734 0.01097 2.10338 A21 2.09241 0.01983 0.00000 0.01148 0.01512 2.10753 A22 2.09836 0.02147 0.00000 0.01405 0.01402 2.11238 A23 2.09241 -0.00766 0.00000 -0.00501 -0.00504 2.08737 A24 2.09241 -0.01381 0.00000 -0.00904 -0.00907 2.08335 D1 1.04526 -0.00635 0.00000 -0.00519 -0.00651 1.03875 D2 3.13965 -0.04518 0.00000 -0.03412 -0.03200 3.10766 D3 -1.04914 -0.02337 0.00000 -0.01392 -0.02130 -1.07043 D4 -1.04914 0.02668 0.00000 0.02033 0.01446 -1.03468 D5 1.04526 -0.01215 0.00000 -0.00860 -0.01102 1.03423 D6 3.13965 0.00966 0.00000 0.01160 -0.00032 3.13933 D7 3.13965 0.03346 0.00000 0.03113 0.02103 -3.12250 D8 -1.04914 -0.00537 0.00000 0.00220 -0.00445 -1.05359 D9 1.04526 0.01644 0.00000 0.02240 0.00625 1.05151 D10 -1.50343 0.00611 0.00000 0.00205 -0.00437 -1.50780 D11 1.63817 -0.01125 0.00000 -0.01102 -0.02084 1.61733 D12 0.59097 -0.03393 0.00000 -0.02787 -0.02809 0.56288 D13 -2.55062 -0.05130 0.00000 -0.04093 -0.04455 -2.59518 D14 2.68536 -0.06234 0.00000 -0.04997 -0.05265 2.63271 D15 -0.45623 -0.07970 0.00000 -0.06304 -0.06911 -0.52534 D16 3.13304 -0.00153 0.00000 -0.00041 -0.00128 3.13176 D17 -0.00855 -0.01639 0.00000 -0.01085 -0.01704 -0.02560 D18 1.03865 -0.02099 0.00000 -0.01372 -0.01364 1.02500 D19 -2.10295 -0.03586 0.00000 -0.02417 -0.02940 -2.13235 D20 -1.05575 0.02724 0.00000 0.02105 0.01656 -1.03919 D21 2.08584 0.01237 0.00000 0.01061 0.00080 2.08665 D22 0.02805 0.02363 0.00000 0.01923 0.02191 0.04995 D23 -3.11355 0.00765 0.00000 0.00541 0.00809 -3.10546 D24 -3.11355 0.00876 0.00000 0.00879 0.00612 -3.10743 D25 0.02805 -0.00722 0.00000 -0.00503 -0.00771 0.02034 D26 0.00000 -0.06762 0.00000 -0.05475 -0.05918 -0.05918 D27 3.14159 0.00828 0.00000 0.00618 0.00801 -3.13358 D28 3.14159 -0.08499 0.00000 -0.06781 -0.07570 3.06590 D29 0.00000 -0.00909 0.00000 -0.00689 -0.00850 -0.00850 Item Value Threshold Converged? Maximum Force 0.228891 0.000450 NO RMS Force 0.056243 0.000300 NO Maximum Displacement 0.591341 0.001800 NO RMS Displacement 0.202882 0.001200 NO Predicted change in Energy=-1.185842D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449247 -0.061111 0.026611 2 1 0 -2.066516 0.414996 -0.855581 3 1 0 -3.521221 -0.027379 0.019737 4 6 0 -1.991098 0.719809 1.295005 5 1 0 -2.369017 1.720569 1.212194 6 1 0 -2.417771 0.238832 2.153661 7 6 0 -0.473131 0.808714 1.528064 8 1 0 -0.113904 1.343974 2.382844 9 6 0 -2.010083 -1.543499 -0.007428 10 1 0 -2.618230 -2.253450 -0.529425 11 6 0 -0.877767 -1.957269 0.584478 12 1 0 -0.239150 -1.223724 1.045139 13 1 0 -0.587411 -2.987994 0.543141 14 6 0 0.411083 0.225736 0.709731 15 1 0 0.091832 -0.288854 -0.167003 16 1 0 1.456904 0.287029 0.931119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073044 0.000000 3 H 1.072527 1.754435 0.000000 4 C 1.558384 2.173389 2.127411 0.000000 5 H 2.141594 2.464086 2.409326 1.072940 0.000000 6 H 2.148325 3.034790 2.417045 1.072697 1.756212 7 C 2.629827 2.894072 3.502136 1.538326 2.127354 8 H 3.602766 3.893981 4.367458 2.257616 2.568614 9 C 1.546447 2.135006 2.140770 2.611371 3.502921 10 H 2.268057 2.744334 2.464217 3.544307 4.346052 11 C 2.525110 3.019029 3.321334 2.985147 4.018003 12 H 2.696960 3.104417 3.640697 2.628512 3.637732 13 H 3.507119 3.965415 4.200766 4.035275 5.078614 14 C 2.954729 2.936753 4.000397 2.521335 3.196240 15 H 2.558600 2.372343 3.627312 2.737420 3.463487 16 H 4.024592 3.952614 5.070621 3.494056 4.095327 6 7 8 9 10 6 H 0.000000 7 C 2.120793 0.000000 8 H 2.565475 1.070605 0.000000 9 C 2.830764 3.202010 4.200761 0.000000 10 H 3.667507 4.267501 5.262549 1.070679 0.000000 11 C 3.107541 2.950381 3.836120 1.343018 2.087514 12 H 2.848557 2.102087 2.897967 2.084791 3.033085 13 H 4.044305 3.924045 4.730187 2.100878 2.411261 14 C 3.176086 1.338420 2.079754 3.083270 4.105924 15 H 3.458618 2.096924 3.034827 2.453089 3.366812 16 H 4.063254 2.086512 2.385807 4.031340 5.019356 11 12 13 14 15 11 C 0.000000 12 H 1.076164 0.000000 13 H 1.071639 1.867067 0.000000 14 C 2.538176 1.623649 3.369393 0.000000 15 H 2.070859 1.566147 2.872461 1.065545 0.000000 16 H 3.256950 2.274198 3.880146 1.070752 1.844162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734928 1.116083 0.427854 2 1 0 0.541607 1.044116 1.480883 3 1 0 1.275970 2.018575 0.220255 4 6 0 -0.608793 1.216909 -0.354966 5 1 0 -1.121699 2.091859 -0.004838 6 1 0 -0.379079 1.321659 -1.397529 7 6 0 -1.568514 0.022715 -0.216110 8 1 0 -2.507283 0.054139 -0.729842 9 6 0 1.622464 -0.085074 0.026603 10 1 0 2.685443 -0.000398 0.122824 11 6 0 1.092437 -1.235151 -0.420712 12 1 0 0.021071 -1.333387 -0.446272 13 1 0 1.724696 -2.058482 -0.686767 14 6 0 -1.262627 -1.059586 0.509442 15 1 0 -0.351243 -1.112914 1.058916 16 1 0 -1.948859 -1.880545 0.549703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8956872 3.4659948 2.3369979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9068277352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.625291676 A.U. after 13 cycles Convg = 0.7912D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012109694 -0.019127662 0.011418019 2 1 -0.000555394 0.007897251 -0.007735226 3 1 -0.008196715 0.001937740 -0.004780208 4 6 0.020287975 -0.005517727 -0.005626762 5 1 -0.006011207 0.008313204 0.003946073 6 1 -0.007143280 -0.001470112 0.007623469 7 6 0.009382270 -0.004750489 -0.033807334 8 1 -0.004100895 0.000501526 0.004544850 9 6 0.028630844 0.003959090 0.022932860 10 1 -0.005227656 0.002033836 -0.002692685 11 6 -0.038493056 -0.020171565 -0.009742867 12 1 -0.021672855 -0.057548588 0.012197357 13 1 0.000540708 -0.003143669 0.000750879 14 6 0.002311498 0.069071712 0.012848076 15 1 0.014297698 0.019193870 -0.008389452 16 1 0.003840369 -0.001178417 -0.003487048 ------------------------------------------------------------------- Cartesian Forces: Max 0.069071712 RMS 0.018139345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086871005 RMS 0.013868874 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 5.32D-01 RLast= 2.78D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00249 0.01022 0.01219 0.02091 Eigenvalues --- 0.02673 0.02682 0.02689 0.03505 0.04024 Eigenvalues --- 0.05302 0.05402 0.06144 0.09428 0.09687 Eigenvalues --- 0.11443 0.13045 0.15332 0.15970 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.19437 0.21948 Eigenvalues --- 0.22080 0.28135 0.28206 0.28509 0.36242 Eigenvalues --- 0.37140 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50842 Eigenvalues --- 0.53898 1.261901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21623788D-01. Quartic linear search produced a step of 0.77470. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.10464077 RMS(Int)= 0.01236462 Iteration 2 RMS(Cart)= 0.01361850 RMS(Int)= 0.00611929 Iteration 3 RMS(Cart)= 0.00024234 RMS(Int)= 0.00611879 Iteration 4 RMS(Cart)= 0.00001120 RMS(Int)= 0.00611879 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00611879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02776 0.00967 0.00446 0.00996 0.01442 2.04218 R2 2.02678 0.00828 0.00370 0.00862 0.01232 2.03910 R3 2.94492 -0.00084 0.02691 -0.02065 0.00119 2.94611 R4 2.92236 -0.00310 0.00944 -0.01063 -0.00869 2.91367 R5 2.02756 0.00957 0.00430 0.00993 0.01424 2.04180 R6 2.02710 0.00960 0.00395 0.01023 0.01418 2.04128 R7 2.90701 -0.01020 -0.00245 -0.01469 -0.02140 2.88561 R8 2.02315 0.00250 0.00089 0.00277 0.00365 2.02680 R9 2.52925 -0.02519 -0.02457 -0.00631 -0.03057 2.49868 R10 2.02329 0.00293 0.00099 0.00327 0.00427 2.02756 R11 2.53794 -0.02641 -0.01783 -0.01308 -0.03107 2.50687 R12 2.03365 0.01896 0.00902 0.02112 0.03831 2.07197 R13 2.02510 0.00314 0.00240 0.00257 0.00497 2.03008 R14 3.06825 0.08687 0.09467 0.20297 0.30706 3.37531 R15 2.01359 -0.00665 -0.00652 -0.00444 -0.01096 2.00263 R16 2.02343 0.00296 0.00110 0.00324 0.00434 2.02777 A1 1.91481 -0.00246 0.00324 -0.01695 -0.01646 1.89835 A2 1.91979 0.00164 0.00709 0.00512 0.01871 1.93850 A3 1.88171 0.00492 -0.02240 0.04345 0.02113 1.90285 A4 1.85802 -0.00244 -0.04076 0.01424 -0.02185 1.83618 A5 1.89003 -0.00365 -0.01596 -0.01391 -0.01783 1.87220 A6 1.99850 0.00156 0.06807 -0.03360 0.01240 2.01090 A7 1.87657 0.00328 -0.02639 0.03269 0.00873 1.88529 A8 1.88587 -0.01052 -0.01918 -0.01450 -0.02722 1.85865 A9 2.02904 0.01516 0.09173 -0.02567 0.04946 2.07849 A10 1.91760 -0.00103 0.00540 -0.01771 -0.01556 1.90205 A11 1.88111 -0.00722 -0.02287 -0.00582 -0.01948 1.86163 A12 1.87249 -0.00015 -0.02955 0.02989 0.00051 1.87300 A13 2.07253 -0.01488 -0.01540 -0.02228 -0.03321 2.03933 A14 2.13423 0.01901 0.02779 0.02084 0.03961 2.17384 A15 2.07631 -0.00414 -0.01247 0.00154 -0.00654 2.06978 A16 2.07721 -0.01250 -0.01178 -0.02267 -0.02428 2.05294 A17 2.12358 0.01414 0.01954 0.02199 0.02113 2.14471 A18 2.08228 -0.00163 -0.00785 0.00089 0.00315 2.08543 A19 2.07028 -0.01074 -0.02175 -0.00847 -0.03753 2.03275 A20 2.10338 0.00520 0.00850 0.00494 0.01490 2.11828 A21 2.10753 0.00483 0.01171 0.00224 0.01543 2.12296 A22 2.11238 0.01214 0.01086 0.02245 0.03205 2.14443 A23 2.08737 -0.00186 -0.00390 -0.00235 -0.00752 2.07985 A24 2.08335 -0.01052 -0.00702 -0.02110 -0.02940 2.05395 D1 1.03875 0.00095 -0.00505 0.01693 0.01116 1.04990 D2 3.10766 -0.00413 -0.02479 0.00597 -0.01684 3.09082 D3 -1.07043 -0.00223 -0.01650 0.01654 -0.00439 -1.07482 D4 -1.03468 0.00441 0.01120 0.02615 0.03355 -1.00112 D5 1.03423 -0.00067 -0.00854 0.01520 0.00555 1.03979 D6 3.13933 0.00123 -0.00025 0.02576 0.01801 -3.12585 D7 -3.12250 0.00973 0.01629 0.05384 0.06353 -3.05897 D8 -1.05359 0.00465 -0.00345 0.04288 0.03553 -1.01806 D9 1.05151 0.00656 0.00484 0.05345 0.04798 1.09949 D10 -1.50780 -0.00124 -0.00339 -0.00210 -0.00928 -1.51708 D11 1.61733 -0.00067 -0.01614 0.01273 -0.00877 1.60856 D12 0.56288 -0.00344 -0.02176 -0.00582 -0.02713 0.53575 D13 -2.59518 -0.00287 -0.03452 0.00901 -0.02662 -2.62180 D14 2.63271 -0.00810 -0.04079 -0.01855 -0.05942 2.57329 D15 -0.52534 -0.00753 -0.05354 -0.00372 -0.05892 -0.58426 D16 3.13176 0.01087 -0.00099 0.05157 0.05019 -3.10123 D17 -0.02560 0.00939 -0.01320 0.05869 0.04197 0.01638 D18 1.02500 0.00203 -0.01057 0.03066 0.02043 1.04543 D19 -2.13235 0.00055 -0.02278 0.03778 0.01221 -2.12014 D20 -1.03919 0.00712 0.01283 0.03864 0.04828 -0.99090 D21 2.08665 0.00564 0.00062 0.04576 0.04006 2.12670 D22 0.04995 0.01948 0.01697 0.07735 0.09590 0.14586 D23 -3.10546 -0.00012 0.00626 -0.00761 0.00035 -3.10511 D24 -3.10743 0.01790 0.00474 0.08428 0.08732 -3.02011 D25 0.02034 -0.00170 -0.00597 -0.00068 -0.00823 0.01211 D26 -0.05918 -0.01259 -0.04585 -0.03202 -0.07906 -0.13824 D27 -3.13358 -0.00089 0.00621 -0.01031 -0.00321 -3.13679 D28 3.06590 -0.01212 -0.05864 -0.01736 -0.07879 2.98711 D29 -0.00850 -0.00042 -0.00658 0.00435 -0.00294 -0.01144 Item Value Threshold Converged? Maximum Force 0.086871 0.000450 NO RMS Force 0.013869 0.000300 NO Maximum Displacement 0.361146 0.001800 NO RMS Displacement 0.115380 0.001200 NO Predicted change in Energy=-1.856956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440297 -0.094092 0.023027 2 1 0 -2.085045 0.357743 -0.892121 3 1 0 -3.517182 -0.030009 0.046581 4 6 0 -1.955605 0.707935 1.268962 5 1 0 -2.345510 1.712669 1.192098 6 1 0 -2.391924 0.226853 2.132106 7 6 0 -0.456895 0.838690 1.530684 8 1 0 -0.164327 1.365208 2.418108 9 6 0 -2.070784 -1.591008 0.020924 10 1 0 -2.755689 -2.271850 -0.446574 11 6 0 -0.947464 -2.056306 0.551453 12 1 0 -0.216283 -1.308654 0.880947 13 1 0 -0.712281 -3.104347 0.532577 14 6 0 0.486697 0.328677 0.757475 15 1 0 0.282942 -0.109263 -0.185790 16 1 0 1.514920 0.444135 1.041830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080673 0.000000 3 H 1.079047 1.755713 0.000000 4 C 1.559015 2.193095 2.115963 0.000000 5 H 2.154088 2.499527 2.392060 1.080474 0.000000 6 H 2.133907 3.042573 2.383610 1.080200 1.758811 7 C 2.660262 2.958406 3.510350 1.526999 2.108399 8 H 3.611926 3.957494 4.337327 2.227379 2.526141 9 C 1.541850 2.152088 2.128249 2.618397 3.515878 10 H 2.250028 2.750097 2.418455 3.530201 4.327804 11 C 2.521522 3.034078 3.311228 3.028564 4.070643 12 H 2.675337 3.068048 3.636899 2.691176 3.709288 13 H 3.508179 3.987519 4.189895 4.076961 5.128942 14 C 3.047203 3.055466 4.082288 2.523944 3.182095 15 H 2.731276 2.514829 3.808047 2.791990 3.482352 16 H 4.119635 4.087466 5.151445 3.487940 4.066286 6 7 8 9 10 6 H 0.000000 7 C 2.116693 0.000000 8 H 2.517903 1.072538 0.000000 9 C 2.804431 3.284424 4.256792 0.000000 10 H 3.609076 4.343899 5.305633 1.072938 0.000000 11 C 3.130135 3.095247 3.975483 1.326579 2.076582 12 H 2.942209 2.256355 3.084656 2.063622 3.023018 13 H 4.059136 4.075411 4.881844 2.097025 2.413981 14 C 3.191620 1.322244 2.062990 3.281525 4.327302 15 H 3.555352 2.095771 3.025624 2.788965 3.738726 16 H 4.061939 2.069470 2.358471 4.247509 5.275417 11 12 13 14 15 11 C 0.000000 12 H 1.096437 0.000000 13 H 1.074270 1.895227 0.000000 14 C 2.790593 1.786136 3.643320 0.000000 15 H 2.418347 1.680980 3.236827 1.059744 0.000000 16 H 3.543447 2.468850 4.220366 1.073048 1.825122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761568 1.079025 0.446828 2 1 0 0.577576 1.021905 1.510190 3 1 0 1.297173 1.991658 0.235714 4 6 0 -0.574709 1.196022 -0.347656 5 1 0 -1.078519 2.095277 -0.023713 6 1 0 -0.304632 1.300124 -1.388354 7 6 0 -1.595555 0.064279 -0.254072 8 1 0 -2.485092 0.164314 -0.844881 9 6 0 1.672710 -0.093142 0.030719 10 1 0 2.733359 0.050135 0.106161 11 6 0 1.199639 -1.257926 -0.392713 12 1 0 0.116244 -1.404664 -0.309660 13 1 0 1.857106 -2.060100 -0.672551 14 6 0 -1.441477 -1.025986 0.477989 15 1 0 -0.645470 -1.148483 1.166774 16 1 0 -2.200799 -1.783794 0.453750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9897789 3.1686801 2.2163462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0974436163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.652976970 A.U. after 12 cycles Convg = 0.7371D-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 0.007994283 -0.012179472 0.005808756 2 1 -0.000576445 0.004269483 -0.002575680 3 1 -0.003998985 0.002201675 -0.004842071 4 6 0.009789692 -0.002301837 -0.001331129 5 1 -0.005864931 0.002911856 0.002283946 6 1 -0.003325331 0.001532296 0.004679630 7 6 0.000197449 -0.006515796 -0.018711897 8 1 -0.003678455 -0.001043532 0.004041726 9 6 0.011998469 0.004961699 0.010236752 10 1 -0.005502676 0.001915449 0.000478562 11 6 -0.002050136 0.007831489 -0.009784667 12 1 -0.022107997 -0.050068136 0.008955259 13 1 0.001045458 0.000663091 0.001956005 14 6 0.010641044 0.045776793 0.009598987 15 1 0.002825311 0.001511534 -0.007524760 16 1 0.002613250 -0.001466592 -0.003269418 ------------------------------------------------------------------- Cartesian Forces: Max 0.050068136 RMS 0.011957188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044205609 RMS 0.007136204 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.49D+00 RLast= 4.11D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.516 Quartic linear search produced a step of 1.03237. Iteration 1 RMS(Cart)= 0.09316873 RMS(Int)= 0.01348215 Iteration 2 RMS(Cart)= 0.01687247 RMS(Int)= 0.00212849 Iteration 3 RMS(Cart)= 0.00017268 RMS(Int)= 0.00212728 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00212728 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00212728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04218 0.00378 0.01488 0.00000 0.01488 2.05706 R2 2.03910 0.00402 0.01272 0.00000 0.01272 2.05182 R3 2.94611 -0.00710 0.00123 0.00000 -0.00069 2.94542 R4 2.91367 -0.00548 -0.00897 0.00000 -0.01143 2.90225 R5 2.04180 0.00466 0.01470 0.00000 0.01470 2.05650 R6 2.04128 0.00440 0.01464 0.00000 0.01464 2.05592 R7 2.88561 -0.00710 -0.02210 0.00000 -0.02355 2.86206 R8 2.02680 0.00183 0.00377 0.00000 0.00377 2.03058 R9 2.49868 -0.00407 -0.03156 0.00000 -0.03144 2.46724 R10 2.02756 0.00209 0.00441 0.00000 0.00441 2.03196 R11 2.50687 -0.00524 -0.03207 0.00000 -0.03210 2.47477 R12 2.07197 -0.00788 0.03955 0.00000 0.04226 2.11422 R13 2.03008 -0.00045 0.00513 0.00000 0.00513 2.03521 R14 3.37531 0.04421 0.31699 0.00000 0.31997 3.69528 R15 2.00263 0.00553 -0.01132 0.00000 -0.01132 1.99131 R16 2.02777 0.00148 0.00448 0.00000 0.00448 2.03225 A1 1.89835 -0.00263 -0.01699 0.00000 -0.01734 1.88101 A2 1.93850 -0.00311 0.01932 0.00000 0.02054 1.95905 A3 1.90285 0.00621 0.02182 0.00000 0.02175 1.92460 A4 1.83618 0.00483 -0.02255 0.00000 -0.02081 1.81537 A5 1.87220 -0.00230 -0.01841 0.00000 -0.01503 1.85718 A6 2.01090 -0.00321 0.01281 0.00000 0.00478 2.01568 A7 1.88529 0.00562 0.00901 0.00000 0.00983 1.89513 A8 1.85865 0.00197 -0.02810 0.00000 -0.02596 1.83269 A9 2.07849 -0.01308 0.05106 0.00000 0.04452 2.12301 A10 1.90205 -0.00398 -0.01606 0.00000 -0.01700 1.88504 A11 1.86163 0.00293 -0.02011 0.00000 -0.01799 1.84364 A12 1.87300 0.00665 0.00053 0.00000 0.00141 1.87440 A13 2.03933 -0.00736 -0.03428 0.00000 -0.03273 2.00660 A14 2.17384 0.00591 0.04089 0.00000 0.03774 2.21158 A15 2.06978 0.00146 -0.00675 0.00000 -0.00523 2.06454 A16 2.05294 -0.01124 -0.02506 0.00000 -0.02178 2.03116 A17 2.14471 0.01288 0.02181 0.00000 0.01525 2.15995 A18 2.08543 -0.00161 0.00326 0.00000 0.00653 2.09197 A19 2.03275 0.00714 -0.03874 0.00000 -0.04243 1.99032 A20 2.11828 -0.00099 0.01538 0.00000 0.01433 2.13261 A21 2.12296 -0.00502 0.01593 0.00000 0.01485 2.13780 A22 2.14443 0.00159 0.03309 0.00000 0.03067 2.17509 A23 2.07985 0.00325 -0.00777 0.00000 -0.01019 2.06966 A24 2.05395 -0.00519 -0.03035 0.00000 -0.03283 2.02112 D1 1.04990 0.00110 0.01152 0.00000 0.01156 1.06146 D2 3.09082 0.00028 -0.01739 0.00000 -0.01657 3.07424 D3 -1.07482 0.00183 -0.00453 0.00000 -0.00624 -1.08106 D4 -1.00112 0.00302 0.03464 0.00000 0.03396 -0.96716 D5 1.03979 0.00220 0.00573 0.00000 0.00583 1.04562 D6 -3.12585 0.00374 0.01859 0.00000 0.01617 -3.10968 D7 -3.05897 0.00439 0.06558 0.00000 0.06372 -2.99526 D8 -1.01806 0.00357 0.03668 0.00000 0.03559 -0.98247 D9 1.09949 0.00512 0.04953 0.00000 0.04593 1.14541 D10 -1.51708 0.00076 -0.00958 0.00000 -0.01027 -1.52735 D11 1.60856 0.00275 -0.00905 0.00000 -0.01009 1.59847 D12 0.53575 -0.00032 -0.02801 0.00000 -0.02778 0.50797 D13 -2.62180 0.00167 -0.02748 0.00000 -0.02760 -2.64940 D14 2.57329 0.00225 -0.06135 0.00000 -0.06105 2.51224 D15 -0.58426 0.00424 -0.06082 0.00000 -0.06086 -0.64512 D16 -3.10123 0.00382 0.05182 0.00000 0.05135 -3.04988 D17 0.01638 0.00436 0.04333 0.00000 0.04204 0.05842 D18 1.04543 0.00303 0.02109 0.00000 0.02135 1.06679 D19 -2.12014 0.00357 0.01260 0.00000 0.01205 -2.10810 D20 -0.99090 0.00290 0.04984 0.00000 0.04901 -0.94189 D21 2.12670 0.00344 0.04135 0.00000 0.03970 2.16641 D22 0.14586 0.00374 0.09901 0.00000 0.09933 0.24518 D23 -3.10511 -0.00046 0.00036 0.00000 0.00109 -3.10402 D24 -3.02011 0.00419 0.09015 0.00000 0.08942 -2.93069 D25 0.01211 -0.00001 -0.00849 0.00000 -0.00881 0.00329 D26 -0.13824 0.00603 -0.08162 0.00000 -0.08123 -0.21947 D27 -3.13679 -0.00229 -0.00331 0.00000 -0.00326 -3.14005 D28 2.98711 0.00798 -0.08134 0.00000 -0.08128 2.90583 D29 -0.01144 -0.00035 -0.00304 0.00000 -0.00331 -0.01475 Item Value Threshold Converged? Maximum Force 0.044206 0.000450 NO RMS Force 0.007136 0.000300 NO Maximum Displacement 0.348753 0.001800 NO RMS Displacement 0.106389 0.001200 NO Predicted change in Energy=-6.316595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427932 -0.125964 0.016116 2 1 0 -2.101064 0.302698 -0.929582 3 1 0 -3.508331 -0.030923 0.067283 4 6 0 -1.918706 0.691284 1.241751 5 1 0 -2.319540 1.700896 1.176109 6 1 0 -2.365396 0.207779 2.107960 7 6 0 -0.440633 0.856779 1.527645 8 1 0 -0.210362 1.364485 2.446249 9 6 0 -2.122601 -1.630682 0.052080 10 1 0 -2.874985 -2.280718 -0.357280 11 6 0 -1.012896 -2.136827 0.528941 12 1 0 -0.207391 -1.381287 0.707915 13 1 0 -0.824373 -3.197123 0.540441 14 6 0 0.549363 0.419588 0.797310 15 1 0 0.455487 0.075289 -0.194176 16 1 0 1.554635 0.581108 1.143523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088549 0.000000 3 H 1.085777 1.756543 0.000000 4 C 1.558649 2.213355 2.104249 0.000000 5 H 2.166737 2.537050 2.375272 1.088252 0.000000 6 H 2.119223 3.050499 2.351093 1.087946 1.760638 7 C 2.683256 3.016953 3.511615 1.514538 2.089594 8 H 3.611731 4.012279 4.299214 2.196009 2.484966 9 C 1.535804 2.168428 2.116532 2.616947 3.521595 10 H 2.232094 2.756904 2.375491 3.507729 4.302679 11 C 2.511750 3.043466 3.297750 3.053981 4.105394 12 H 2.642957 3.017151 3.623547 2.740279 3.765664 13 H 3.504045 4.004954 4.177598 4.099891 5.160444 14 C 3.126048 3.165531 4.147382 2.522442 3.164781 15 H 2.898073 2.669924 3.973851 2.842204 3.495862 16 H 4.199028 4.211819 5.212149 3.476476 4.032892 6 7 8 9 10 6 H 0.000000 7 C 2.112506 0.000000 8 H 2.469125 1.074534 0.000000 9 C 2.768669 3.345709 4.284825 0.000000 10 H 3.539732 4.395782 5.314837 1.075269 0.000000 11 C 3.133645 3.207269 4.071771 1.309590 2.067236 12 H 3.023613 2.394848 3.249781 2.039692 3.009929 13 H 4.052804 4.189982 4.981705 2.092279 2.418824 14 C 3.202887 1.305609 2.046708 3.449400 4.511195 15 H 3.643454 2.092468 3.012843 3.101211 4.082819 16 H 4.054153 2.050521 2.329375 4.427790 5.483064 11 12 13 14 15 11 C 0.000000 12 H 1.118799 0.000000 13 H 1.076987 1.925091 0.000000 14 C 3.007978 1.955459 3.877335 0.000000 15 H 2.751818 1.837060 3.589761 1.053755 0.000000 16 H 3.789076 2.673104 4.505376 1.075418 1.803723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781719 -1.044784 0.464070 2 1 0 -0.612239 -1.004065 1.538573 3 1 0 -1.306584 -1.969951 0.246136 4 6 0 0.548553 -1.167401 -0.338878 5 1 0 1.047912 -2.088302 -0.044131 6 1 0 0.242135 -1.268698 -1.377856 7 6 0 1.612167 -0.090612 -0.283411 8 1 0 2.445328 -0.241489 -0.945002 9 6 0 -1.713732 0.095648 0.028797 10 1 0 -2.768956 -0.105783 0.074954 11 6 0 -1.290836 1.270362 -0.366466 12 1 0 -0.208579 1.459806 -0.155416 13 1 0 -1.967598 2.053101 -0.665149 14 6 0 1.591070 0.990358 0.448486 15 1 0 0.931006 1.155880 1.253045 16 1 0 2.404556 1.688072 0.359268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1145663 2.9410115 2.1248329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2378102880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.659571679 A.U. after 14 cycles Convg = 0.2478D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002536597 -0.005032617 0.000157203 2 1 0.000075112 0.001099516 0.002612496 3 1 0.000119819 0.001941376 -0.005309475 4 6 -0.001263647 0.001457481 0.002527863 5 1 -0.005629169 -0.002258714 0.000511200 6 1 0.000481694 0.004237060 0.001718464 7 6 -0.011973404 -0.005132360 -0.002117045 8 1 -0.002894971 -0.002815694 0.003609343 9 6 -0.010038835 0.007518422 -0.000719614 10 1 -0.005164898 0.001734093 0.003782826 11 6 0.030794346 0.019235571 -0.012069091 12 1 -0.023963706 -0.048449017 0.013388689 13 1 0.002059157 0.004095841 0.002617296 14 6 0.026514881 0.034391814 0.003469487 15 1 -0.003429550 -0.010088789 -0.011277745 16 1 0.001776573 -0.001933983 -0.002901897 ------------------------------------------------------------------- Cartesian Forces: Max 0.048449017 RMS 0.012325458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027362191 RMS 0.008231141 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00241 0.00246 0.01014 0.01256 0.02131 Eigenvalues --- 0.02725 0.02747 0.03018 0.03079 0.03812 Eigenvalues --- 0.05117 0.05374 0.05657 0.07259 0.09655 Eigenvalues --- 0.10574 0.13429 0.15191 0.15968 0.15996 Eigenvalues --- 0.16000 0.16000 0.16482 0.17776 0.21918 Eigenvalues --- 0.22266 0.27138 0.28256 0.28527 0.31749 Eigenvalues --- 0.36970 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37680 0.38837 Eigenvalues --- 0.53900 0.565491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18103549D-02. Quartic linear search produced a step of -0.06341. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.06391852 RMS(Int)= 0.00815803 Iteration 2 RMS(Cart)= 0.00611013 RMS(Int)= 0.00189285 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00189273 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00189273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 -0.00181 -0.00094 -0.00057 -0.00151 2.05554 R2 2.05182 -0.00020 -0.00081 0.00233 0.00152 2.05334 R3 2.94542 -0.00752 0.00004 -0.00921 -0.01023 2.93519 R4 2.90225 -0.00413 0.00072 -0.01222 -0.01313 2.88912 R5 2.05650 -0.00005 -0.00093 0.00306 0.00213 2.05862 R6 2.05592 -0.00071 -0.00093 0.00148 0.00055 2.05647 R7 2.86206 -0.00139 0.00149 -0.01051 -0.00989 2.85217 R8 2.03058 0.00113 -0.00024 0.00309 0.00285 2.03342 R9 2.46724 0.01827 0.00199 0.01284 0.01483 2.48208 R10 2.03196 0.00113 -0.00028 0.00318 0.00290 2.03487 R11 2.47477 0.01842 0.00204 0.01620 0.01801 2.49277 R12 2.11422 -0.02736 -0.00268 -0.04729 -0.04843 2.06580 R13 2.03521 -0.00364 -0.00033 -0.00611 -0.00643 2.02878 R14 3.69528 0.02254 -0.02029 0.28126 0.26290 3.95819 R15 1.99131 0.01421 0.00072 0.02621 0.02693 2.01823 R16 2.03225 0.00044 -0.00028 0.00170 0.00142 2.03366 A1 1.88101 -0.00188 0.00110 -0.02117 -0.02058 1.86043 A2 1.95905 -0.00515 -0.00130 -0.01871 -0.01827 1.94078 A3 1.92460 0.00435 -0.00138 0.00131 0.00066 1.92526 A4 1.81537 0.00583 0.00132 0.01171 0.01361 1.82898 A5 1.85718 -0.00198 0.00095 0.00152 0.00428 1.86145 A6 2.01568 -0.00109 -0.00030 0.02363 0.01882 2.03450 A7 1.89513 0.00384 -0.00062 -0.01010 -0.01001 1.88511 A8 1.83269 0.00799 0.00165 0.02875 0.03197 1.86466 A9 2.12301 -0.02172 -0.00282 -0.03037 -0.03649 2.08652 A10 1.88504 -0.00453 0.00108 -0.02417 -0.02347 1.86158 A11 1.84364 0.00842 0.00114 0.02621 0.02918 1.87282 A12 1.87440 0.00675 -0.00009 0.00745 0.00764 1.88204 A13 2.00660 -0.00320 0.00208 -0.02170 -0.01882 1.98778 A14 2.21158 -0.00001 -0.00239 0.00951 0.00517 2.21676 A15 2.06454 0.00324 0.00033 0.01136 0.01244 2.07699 A16 2.03116 -0.00985 0.00138 -0.03741 -0.03376 1.99739 A17 2.15995 0.01234 -0.00097 0.03613 0.03063 2.19059 A18 2.09197 -0.00247 -0.00041 0.00130 0.00315 2.09512 A19 1.99032 0.02084 0.00269 0.07696 0.07155 2.06188 A20 2.13261 -0.00460 -0.00091 -0.00183 -0.00860 2.12400 A21 2.13780 -0.01230 -0.00094 -0.03387 -0.04067 2.09713 A22 2.17509 -0.00390 -0.00194 -0.00603 -0.00880 2.16630 A23 2.06966 0.00638 0.00065 0.02919 0.02902 2.09868 A24 2.02112 -0.00154 0.00208 -0.01066 -0.00940 2.01172 D1 1.06146 0.00125 -0.00073 0.02821 0.02759 1.08905 D2 3.07424 0.00178 0.00105 0.01017 0.01174 3.08598 D3 -1.08106 0.00294 0.00040 0.02479 0.02431 -1.05674 D4 -0.96716 0.00256 -0.00215 0.05542 0.05280 -0.91437 D5 1.04562 0.00309 -0.00037 0.03739 0.03695 1.08256 D6 -3.10968 0.00426 -0.00103 0.05200 0.04952 -3.06016 D7 -2.99526 0.00173 -0.00404 0.03378 0.02820 -2.96706 D8 -0.98247 0.00226 -0.00226 0.01575 0.01235 -0.97012 D9 1.14541 0.00342 -0.00291 0.03036 0.02492 1.17034 D10 -1.52735 0.00079 0.00065 -0.00896 -0.00909 -1.53644 D11 1.59847 0.00268 0.00064 -0.00738 -0.00778 1.59069 D12 0.50797 -0.00031 0.00176 -0.03248 -0.03070 0.47726 D13 -2.64940 0.00158 0.00175 -0.03091 -0.02939 -2.67879 D14 2.51224 0.00498 0.00387 -0.00413 -0.00016 2.51209 D15 -0.64512 0.00687 0.00386 -0.00255 0.00115 -0.64397 D16 -3.04988 -0.00013 -0.00326 0.01395 0.01048 -3.03940 D17 0.05842 0.00110 -0.00267 -0.01599 -0.01931 0.03911 D18 1.06679 0.00305 -0.00135 0.02653 0.02520 1.09199 D19 -2.10810 0.00428 -0.00076 -0.00341 -0.00459 -2.11269 D20 -0.94189 0.00114 -0.00311 0.03825 0.03440 -0.90749 D21 2.16641 0.00237 -0.00252 0.00831 0.00461 2.17102 D22 0.24518 -0.00571 -0.00630 -0.05234 -0.05821 0.18697 D23 -3.10402 -0.00025 -0.00007 0.02081 0.02125 -3.08278 D24 -2.93069 -0.00455 -0.00567 -0.08372 -0.08989 -3.02058 D25 0.00329 0.00091 0.00056 -0.01057 -0.01043 -0.00714 D26 -0.21947 0.01450 0.00515 0.16129 0.16618 -0.05329 D27 -3.14005 -0.00326 0.00021 -0.03504 -0.03476 3.10837 D28 2.90583 0.01640 0.00515 0.16260 0.16727 3.07309 D29 -0.01475 -0.00136 0.00021 -0.03372 -0.03368 -0.04843 Item Value Threshold Converged? Maximum Force 0.027362 0.000450 NO RMS Force 0.008231 0.000300 NO Maximum Displacement 0.350614 0.001800 NO RMS Displacement 0.066273 0.001200 NO Predicted change in Energy=-1.264770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404390 -0.117707 0.029241 2 1 0 -2.060678 0.334996 -0.898183 3 1 0 -3.487112 -0.026481 0.036481 4 6 0 -1.929383 0.698481 1.262429 5 1 0 -2.373329 1.691365 1.200498 6 1 0 -2.357143 0.219703 2.141095 7 6 0 -0.451760 0.881993 1.509316 8 1 0 -0.223003 1.374794 2.438124 9 6 0 -2.090706 -1.614015 0.037479 10 1 0 -2.854773 -2.231866 -0.402938 11 6 0 -0.989662 -2.163473 0.512741 12 1 0 -0.206550 -1.502549 0.893452 13 1 0 -0.845549 -3.227336 0.514561 14 6 0 0.535025 0.451596 0.756860 15 1 0 0.408698 0.049136 -0.224313 16 1 0 1.555591 0.597742 1.065441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087747 0.000000 3 H 1.086582 1.743266 0.000000 4 C 1.553237 2.194903 2.110696 0.000000 5 H 2.155354 2.518323 2.355089 1.089377 0.000000 6 H 2.139160 3.055879 2.401424 1.088238 1.746647 7 C 2.646278 2.946841 3.493985 1.509305 2.107814 8 H 3.576133 3.948312 4.287874 2.179769 2.501166 9 C 1.528857 2.162177 2.114289 2.621862 3.515399 10 H 2.204380 2.732149 2.335951 3.495243 4.265506 11 C 2.533848 3.062699 3.321267 3.104172 4.152990 12 H 2.737727 3.166120 3.698008 2.819367 3.871730 13 H 3.512167 4.020273 4.177547 4.140778 5.195984 14 C 3.081184 3.080655 4.114011 2.527817 3.192548 15 H 2.829415 2.575584 3.905261 2.845816 3.530818 16 H 4.155361 4.123378 5.184329 3.491990 4.080522 6 7 8 9 10 6 H 0.000000 7 C 2.113826 0.000000 8 H 2.444794 1.076042 0.000000 9 C 2.803339 3.329039 4.264316 0.000000 10 H 3.567903 4.373478 5.292055 1.076804 0.000000 11 C 3.193912 3.249210 4.100512 1.319119 2.078890 12 H 3.024536 2.474966 3.265790 2.072476 3.037370 13 H 4.100319 4.246315 5.026655 2.093043 2.422757 14 C 3.214735 1.313459 2.062414 3.417414 4.476252 15 H 3.643368 2.107014 3.040557 3.013574 3.985615 16 H 4.075467 2.075398 2.377281 4.386804 5.441887 11 12 13 14 15 11 C 0.000000 12 H 1.093173 0.000000 13 H 1.073582 1.877969 0.000000 14 C 3.036915 2.094582 3.936907 0.000000 15 H 2.719246 2.008894 3.585295 1.068004 0.000000 16 H 3.795800 2.746988 4.549743 1.076167 1.811021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714622 1.059668 0.463246 2 1 0 0.508459 1.001375 1.529685 3 1 0 1.218485 2.007715 0.295943 4 6 0 -0.599824 1.158753 -0.358314 5 1 0 -1.106298 2.080254 -0.073602 6 1 0 -0.311701 1.270654 -1.401735 7 6 0 -1.614805 0.044735 -0.275990 8 1 0 -2.442199 0.157987 -0.954561 9 6 0 1.697028 -0.037203 0.051960 10 1 0 2.734402 0.237134 0.141971 11 6 0 1.366941 -1.242830 -0.369441 12 1 0 0.307209 -1.510571 -0.387067 13 1 0 2.108871 -1.957452 -0.671819 14 6 0 -1.544776 -1.035276 0.468220 15 1 0 -0.823131 -1.184335 1.241293 16 1 0 -2.309206 -1.789844 0.401806 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551441 2.9440707 2.1270172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9004818216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.673261794 A.U. after 13 cycles Convg = 0.4776D-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 -0.000942540 -0.001274797 0.001518191 2 1 0.001422557 0.000185605 0.001627256 3 1 0.000439289 0.000752910 -0.003351682 4 6 -0.003217408 0.000571128 -0.000600741 5 1 -0.001562954 -0.001432517 0.000283709 6 1 0.000899272 0.001237963 0.000057019 7 6 -0.001988854 -0.006393411 -0.000707919 8 1 0.000272303 -0.001249647 0.001079462 9 6 0.002056500 0.003214831 0.000593269 10 1 -0.000120245 -0.000408082 0.001495187 11 6 0.004839161 0.011597489 0.003104447 12 1 -0.013863748 -0.026702343 -0.000202382 13 1 0.001831462 0.000783882 -0.000667945 14 6 0.013554902 0.023719493 -0.002939869 15 1 -0.003121758 -0.004899801 -0.000338449 16 1 -0.000497940 0.000297298 -0.000949553 ------------------------------------------------------------------- Cartesian Forces: Max 0.026702343 RMS 0.006410072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015406852 RMS 0.003493195 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.08D+00 RLast= 4.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00240 0.00248 0.01062 0.01280 0.02151 Eigenvalues --- 0.02571 0.02700 0.02888 0.03313 0.04021 Eigenvalues --- 0.05180 0.05272 0.05561 0.07115 0.09854 Eigenvalues --- 0.10299 0.13318 0.15306 0.15919 0.15985 Eigenvalues --- 0.15998 0.16044 0.16260 0.18030 0.21484 Eigenvalues --- 0.22090 0.26138 0.28266 0.28365 0.29654 Eigenvalues --- 0.36662 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37672 0.40044 Eigenvalues --- 0.53707 0.581501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.32826068D-03. Quartic linear search produced a step of 0.90659. Iteration 1 RMS(Cart)= 0.09664701 RMS(Int)= 0.03326494 Iteration 2 RMS(Cart)= 0.03945311 RMS(Int)= 0.00713799 Iteration 3 RMS(Cart)= 0.00921765 RMS(Int)= 0.00238990 Iteration 4 RMS(Cart)= 0.00005018 RMS(Int)= 0.00238982 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00238982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00086 -0.00137 0.00061 -0.00076 2.05478 R2 2.05334 -0.00040 0.00138 0.00049 0.00187 2.05521 R3 2.93519 -0.00414 -0.00927 -0.01089 -0.02129 2.91390 R4 2.88912 -0.00274 -0.01190 -0.01424 -0.02831 2.86081 R5 2.05862 -0.00068 0.00193 -0.00068 0.00124 2.05987 R6 2.05647 -0.00085 0.00050 -0.00083 -0.00033 2.05615 R7 2.85217 0.00189 -0.00897 0.00877 -0.00134 2.85083 R8 2.03342 0.00042 0.00258 0.00128 0.00387 2.03729 R9 2.48208 0.00366 0.01345 -0.00987 0.00338 2.48546 R10 2.03487 -0.00029 0.00263 -0.00207 0.00056 2.03543 R11 2.49277 -0.00103 0.01632 -0.02508 -0.00930 2.48348 R12 2.06580 -0.01390 -0.04390 -0.02042 -0.06266 2.00314 R13 2.02878 -0.00053 -0.00583 0.00286 -0.00298 2.02580 R14 3.95819 0.01541 0.23835 0.25061 0.49148 4.44966 R15 2.01823 0.00253 0.02441 -0.00804 0.01637 2.03460 R16 2.03366 -0.00070 0.00128 -0.00304 -0.00176 2.03190 A1 1.86043 -0.00091 -0.01866 -0.00439 -0.02315 1.83728 A2 1.94078 -0.00229 -0.01656 -0.01573 -0.03018 1.91060 A3 1.92526 0.00283 0.00060 -0.00165 -0.00094 1.92432 A4 1.82898 0.00400 0.01234 0.03161 0.04445 1.87343 A5 1.86145 -0.00093 0.00388 0.01051 0.01631 1.87776 A6 2.03450 -0.00250 0.01706 -0.01619 -0.00482 2.02968 A7 1.88511 0.00210 -0.00908 -0.00509 -0.01371 1.87141 A8 1.86466 0.00285 0.02898 0.01151 0.04273 1.90740 A9 2.08652 -0.00866 -0.03309 -0.00749 -0.04415 2.04237 A10 1.86158 -0.00154 -0.02127 -0.00149 -0.02312 1.83846 A11 1.87282 0.00237 0.02645 -0.00931 0.01869 1.89151 A12 1.88204 0.00337 0.00692 0.01243 0.01977 1.90181 A13 1.98778 0.00020 -0.01706 0.00778 -0.00870 1.97908 A14 2.21676 0.00014 0.00469 0.00769 0.00975 2.22651 A15 2.07699 -0.00025 0.01128 -0.01131 0.00054 2.07753 A16 1.99739 -0.00177 -0.03061 0.01292 -0.01469 1.98271 A17 2.19059 0.00460 0.02777 0.00241 0.02419 2.21477 A18 2.09512 -0.00282 0.00285 -0.01542 -0.00959 2.08552 A19 2.06188 0.00564 0.06487 -0.00699 0.04999 2.11186 A20 2.12400 -0.00133 -0.00780 0.00783 -0.00458 2.11942 A21 2.09713 -0.00429 -0.03688 -0.00375 -0.04524 2.05189 A22 2.16630 -0.00343 -0.00798 -0.01516 -0.02926 2.13704 A23 2.09868 0.00237 0.02631 0.01038 0.03057 2.12924 A24 2.01172 0.00137 -0.00852 0.01776 0.00310 2.01482 D1 1.08905 0.00109 0.02501 0.10043 0.12552 1.21457 D2 3.08598 0.00173 0.01064 0.10195 0.11291 -3.08430 D3 -1.05674 0.00252 0.02204 0.12340 0.14361 -0.91314 D4 -0.91437 0.00103 0.04786 0.09560 0.14337 -0.77100 D5 1.08256 0.00167 0.03349 0.09712 0.13075 1.21332 D6 -3.06016 0.00246 0.04490 0.11857 0.16145 -2.89870 D7 -2.96706 0.00079 0.02556 0.06931 0.09317 -2.87389 D8 -0.97012 0.00143 0.01119 0.07083 0.08055 -0.88957 D9 1.17034 0.00222 0.02260 0.09228 0.11125 1.28159 D10 -1.53644 -0.00013 -0.00824 -0.04368 -0.05300 -1.58944 D11 1.59069 0.00068 -0.00706 -0.05086 -0.05936 1.53132 D12 0.47726 -0.00028 -0.02784 -0.04390 -0.07188 0.40538 D13 -2.67879 0.00052 -0.02665 -0.05108 -0.07825 -2.75704 D14 2.51209 0.00264 -0.00014 -0.00602 -0.00613 2.50595 D15 -0.64397 0.00345 0.00104 -0.01320 -0.01249 -0.65647 D16 -3.03940 -0.00056 0.00950 -0.07523 -0.06600 -3.10540 D17 0.03911 0.00124 -0.01751 0.00323 -0.01528 0.02382 D18 1.09199 0.00093 0.02285 -0.05445 -0.03143 1.06056 D19 -2.11269 0.00273 -0.00416 0.02400 0.01929 -2.09340 D20 -0.90749 -0.00012 0.03119 -0.05419 -0.02393 -0.93142 D21 2.17102 0.00169 0.00418 0.02427 0.02679 2.19781 D22 0.18697 -0.00479 -0.05278 -0.20726 -0.25936 -0.07240 D23 -3.08278 -0.00164 0.01926 -0.07837 -0.05880 -3.14157 D24 -3.02058 -0.00289 -0.08150 -0.12458 -0.20640 3.05621 D25 -0.00714 0.00026 -0.00946 0.00430 -0.00583 -0.01297 D26 -0.05329 0.00217 0.15066 -0.07990 0.07015 0.01686 D27 3.10837 0.00075 -0.03152 0.08728 0.05594 -3.11887 D28 3.07309 0.00303 0.15164 -0.08723 0.06343 3.13653 D29 -0.04843 0.00162 -0.03053 0.07996 0.04923 0.00080 Item Value Threshold Converged? Maximum Force 0.015407 0.000450 NO RMS Force 0.003493 0.000300 NO Maximum Displacement 0.304787 0.001800 NO RMS Displacement 0.100711 0.001200 NO Predicted change in Energy=-7.027064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359844 -0.110259 0.040532 2 1 0 -1.917095 0.353587 -0.837610 3 1 0 -3.432956 0.023162 -0.075417 4 6 0 -1.933779 0.667000 1.302281 5 1 0 -2.434909 1.634472 1.269971 6 1 0 -2.330284 0.166821 2.183468 7 6 0 -0.456337 0.902919 1.495591 8 1 0 -0.221719 1.419719 2.412186 9 6 0 -2.081599 -1.598344 0.043762 10 1 0 -2.845655 -2.180970 -0.442977 11 6 0 -1.028164 -2.202978 0.545571 12 1 0 -0.259792 -1.652618 1.025511 13 1 0 -0.910432 -3.266545 0.481069 14 6 0 0.524506 0.543091 0.696623 15 1 0 0.360352 -0.041706 -0.192351 16 1 0 1.552983 0.759028 0.924078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087343 0.000000 3 H 1.087572 1.728570 0.000000 4 C 1.541971 2.162785 2.135442 0.000000 5 H 2.135707 2.520060 2.324326 1.090036 0.000000 6 H 2.160978 3.054918 2.517754 1.088066 1.731884 7 C 2.601359 2.807028 3.478836 1.508595 2.121514 8 H 3.540785 3.817344 4.295415 2.174770 2.499797 9 C 1.513878 2.148002 2.114154 2.595671 3.475560 10 H 2.181200 2.727991 2.310458 3.462424 4.202440 11 C 2.531384 3.039640 3.335318 3.103147 4.150869 12 H 2.785548 3.200427 3.753565 2.873928 3.949159 13 H 3.501001 3.982165 4.182699 4.146614 5.192915 14 C 3.029323 2.889844 4.065449 2.534825 3.205929 15 H 2.731008 2.399871 3.795665 2.828290 3.572317 16 H 4.104453 3.912719 5.138101 3.508420 4.097478 6 7 8 9 10 6 H 0.000000 7 C 2.127603 0.000000 8 H 2.463354 1.078089 0.000000 9 C 2.784959 3.317469 4.263484 0.000000 10 H 3.560329 4.356289 5.291687 1.077102 0.000000 11 C 3.161356 3.297896 4.154340 1.314199 2.069054 12 H 2.989676 2.605834 3.370990 2.070208 3.020315 13 H 4.086826 4.315076 5.115135 2.084650 2.403627 14 C 3.240697 1.315248 2.066032 3.435659 4.480756 15 H 3.595487 2.099630 3.042727 2.905512 3.862349 16 H 4.125111 2.093967 2.408433 4.420673 5.464471 11 12 13 14 15 11 C 0.000000 12 H 1.060017 0.000000 13 H 1.072006 1.823324 0.000000 14 C 3.158242 2.354661 4.076620 0.000000 15 H 2.672752 2.112536 3.531002 1.076665 0.000000 16 H 3.947033 3.018688 4.740243 1.075235 1.819329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642111 1.037909 0.492357 2 1 0 0.337520 0.881231 1.524341 3 1 0 1.120641 2.014470 0.480098 4 6 0 -0.608830 1.127819 -0.404715 5 1 0 -1.112172 2.064180 -0.163772 6 1 0 -0.299903 1.226148 -1.443360 7 6 0 -1.612356 0.006698 -0.295709 8 1 0 -2.444935 0.110139 -0.972753 9 6 0 1.682410 0.013672 0.091677 10 1 0 2.695122 0.337381 0.264232 11 6 0 1.461266 -1.183937 -0.402232 12 1 0 0.474250 -1.528613 -0.577252 13 1 0 2.268133 -1.849292 -0.637745 14 6 0 -1.562199 -1.040015 0.499120 15 1 0 -0.720548 -1.238349 1.140599 16 1 0 -2.332516 -1.790169 0.502625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1382245 2.8723638 2.1384070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1158668446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.681133454 A.U. after 11 cycles Convg = 0.8210D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003570329 0.002938072 -0.000447821 2 1 0.001823826 -0.000903897 0.000309430 3 1 0.001199149 -0.000256209 0.001170451 4 6 -0.004921712 -0.000211457 0.000531716 5 1 0.003244523 0.000596990 0.000580927 6 1 0.001338797 -0.001865485 -0.001538816 7 6 0.001563667 0.002707453 0.003566160 8 1 0.000873381 0.001944022 -0.001939322 9 6 -0.004292067 -0.000585039 -0.004310795 10 1 0.001754770 -0.001594351 -0.000380912 11 6 -0.004595222 -0.005270715 -0.000549009 12 1 0.004432100 -0.002562683 0.005171860 13 1 -0.000587521 -0.001400051 0.000392879 14 6 0.003311007 -0.001642280 -0.003653309 15 1 0.000124356 0.006657145 0.000233503 16 1 -0.001698727 0.001448486 0.000863057 ------------------------------------------------------------------- Cartesian Forces: Max 0.006657145 RMS 0.002613080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009426903 RMS 0.002299391 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.12D+00 RLast= 7.46D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00244 0.00256 0.01077 0.01287 0.01931 Eigenvalues --- 0.02484 0.02739 0.02862 0.03373 0.03905 Eigenvalues --- 0.04925 0.05221 0.05340 0.07186 0.09849 Eigenvalues --- 0.09980 0.13393 0.15144 0.15835 0.15997 Eigenvalues --- 0.16003 0.16022 0.16887 0.18055 0.21426 Eigenvalues --- 0.22193 0.26189 0.28278 0.28571 0.30758 Eigenvalues --- 0.37215 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37442 0.38133 0.42901 Eigenvalues --- 0.53814 0.578931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50501853D-03. Quartic linear search produced a step of 0.10438. Iteration 1 RMS(Cart)= 0.05477838 RMS(Int)= 0.00402213 Iteration 2 RMS(Cart)= 0.00533164 RMS(Int)= 0.00036636 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00036631 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05478 0.00011 -0.00008 -0.00168 -0.00176 2.05302 R2 2.05521 -0.00134 0.00020 -0.00470 -0.00451 2.05071 R3 2.91390 0.00129 -0.00222 0.00801 0.00563 2.91954 R4 2.86081 0.00389 -0.00295 0.00882 0.00554 2.86635 R5 2.05987 -0.00098 0.00013 -0.00381 -0.00368 2.05619 R6 2.05615 -0.00088 -0.00003 -0.00421 -0.00424 2.05191 R7 2.85083 0.00214 -0.00014 0.00793 0.00761 2.85844 R8 2.03729 -0.00053 0.00040 -0.00088 -0.00048 2.03681 R9 2.48546 0.00047 0.00035 0.00325 0.00355 2.48901 R10 2.03543 -0.00021 0.00006 -0.00058 -0.00052 2.03490 R11 2.48348 0.00387 -0.00097 0.01056 0.00950 2.49297 R12 2.00314 0.00943 -0.00654 0.01005 0.00375 2.00689 R13 2.02580 0.00130 -0.00031 0.00184 0.00153 2.02732 R14 4.44966 0.00786 0.05130 0.18347 0.23515 4.68482 R15 2.03460 -0.00383 0.00171 -0.00412 -0.00242 2.03219 R16 2.03190 -0.00115 -0.00018 -0.00370 -0.00388 2.02802 A1 1.83728 0.00071 -0.00242 0.01431 0.01198 1.84925 A2 1.91060 -0.00056 -0.00315 -0.01062 -0.01362 1.89697 A3 1.92432 0.00093 -0.00010 -0.01874 -0.01899 1.90532 A4 1.87343 0.00092 0.00464 0.00555 0.01023 1.88367 A5 1.87776 -0.00049 0.00170 0.00930 0.01132 1.88908 A6 2.02968 -0.00131 -0.00050 0.00290 0.00141 2.03109 A7 1.87141 0.00317 -0.00143 0.01051 0.00909 1.88050 A8 1.90740 -0.00248 0.00446 -0.00467 0.00005 1.90744 A9 2.04237 0.00052 -0.00461 0.00607 0.00097 2.04334 A10 1.83846 0.00109 -0.00241 0.01660 0.01407 1.85253 A11 1.89151 -0.00376 0.00195 -0.01944 -0.01720 1.87431 A12 1.90181 0.00153 0.00206 -0.00746 -0.00541 1.89640 A13 1.97908 0.00190 -0.00091 0.01089 0.00978 1.98887 A14 2.22651 -0.00137 0.00102 -0.00642 -0.00606 2.22044 A15 2.07753 -0.00052 0.00006 -0.00403 -0.00416 2.07336 A16 1.98271 0.00262 -0.00153 0.01919 0.01807 2.00078 A17 2.21477 -0.00084 0.00252 -0.01054 -0.00895 2.20582 A18 2.08552 -0.00176 -0.00100 -0.00835 -0.00894 2.07658 A19 2.11186 0.00053 0.00522 0.01348 0.01821 2.13007 A20 2.11942 -0.00069 -0.00048 -0.00372 -0.00417 2.11525 A21 2.05189 0.00016 -0.00472 -0.00962 -0.01431 2.03757 A22 2.13704 0.00166 -0.00305 0.00338 -0.00091 2.13613 A23 2.12924 -0.00256 0.00319 -0.00810 -0.00614 2.12311 A24 2.01482 0.00122 0.00032 0.01004 0.00913 2.02395 D1 1.21457 0.00026 0.01310 0.04370 0.05673 1.27130 D2 -3.08430 0.00196 0.01178 0.06624 0.07804 -3.00626 D3 -0.91314 0.00233 0.01499 0.05676 0.07147 -0.84167 D4 -0.77100 -0.00078 0.01496 0.02931 0.04422 -0.72678 D5 1.21332 0.00092 0.01365 0.05185 0.06553 1.27884 D6 -2.89870 0.00129 0.01685 0.04237 0.05895 -2.83975 D7 -2.87389 0.00001 0.00972 0.01120 0.02065 -2.85324 D8 -0.88957 0.00171 0.00841 0.03374 0.04196 -0.84761 D9 1.28159 0.00208 0.01161 0.02425 0.03539 1.31698 D10 -1.58944 -0.00001 -0.00553 0.01151 0.00585 -1.58360 D11 1.53132 0.00088 -0.00620 0.02923 0.02292 1.55424 D12 0.40538 0.00104 -0.00750 0.02390 0.01627 0.42165 D13 -2.75704 0.00193 -0.00817 0.04161 0.03335 -2.72369 D14 2.50595 0.00100 -0.00064 0.04004 0.03930 2.54526 D15 -0.65647 0.00189 -0.00130 0.05775 0.05638 -0.60009 D16 -3.10540 0.00132 -0.00689 -0.03866 -0.04562 3.13217 D17 0.02382 0.00266 -0.00160 0.00352 0.00185 0.02567 D18 1.06056 -0.00024 -0.00328 -0.04126 -0.04461 1.01596 D19 -2.09340 0.00110 0.00201 0.00091 0.00286 -2.09054 D20 -0.93142 -0.00034 -0.00250 -0.04673 -0.04942 -0.98084 D21 2.19781 0.00100 0.00280 -0.00455 -0.00195 2.19585 D22 -0.07240 0.00393 -0.02707 0.04412 0.01721 -0.05519 D23 -3.14157 -0.00151 -0.00614 -0.04880 -0.05479 3.08683 D24 3.05621 0.00535 -0.02154 0.08849 0.06679 3.12300 D25 -0.01297 -0.00009 -0.00061 -0.00444 -0.00520 -0.01817 D26 0.01686 -0.00072 0.00732 -0.00657 0.00072 0.01757 D27 -3.11887 -0.00116 0.00584 -0.03782 -0.03188 3.13243 D28 3.13653 0.00027 0.00662 0.01237 0.01874 -3.12792 D29 0.00080 -0.00017 0.00514 -0.01889 -0.01385 -0.01306 Item Value Threshold Converged? Maximum Force 0.009427 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.176340 0.001800 NO RMS Displacement 0.056993 0.001200 NO Predicted change in Energy=-1.925204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351897 -0.112476 0.037584 2 1 0 -1.862858 0.345522 -0.817614 3 1 0 -3.415513 0.048301 -0.105601 4 6 0 -1.924543 0.643212 1.315544 5 1 0 -2.425904 1.608905 1.313066 6 1 0 -2.295802 0.112564 2.187088 7 6 0 -0.445725 0.902062 1.500269 8 1 0 -0.205006 1.439939 2.402751 9 6 0 -2.090989 -1.606565 0.019273 10 1 0 -2.829202 -2.184691 -0.510222 11 6 0 -1.069519 -2.229462 0.575105 12 1 0 -0.320294 -1.709010 1.118826 13 1 0 -0.971147 -3.296213 0.517688 14 6 0 0.528990 0.577585 0.675967 15 1 0 0.356679 0.026966 -0.231549 16 1 0 1.548004 0.849740 0.874111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086409 0.000000 3 H 1.085187 1.733793 0.000000 4 C 1.544952 2.154713 2.143960 0.000000 5 H 2.143708 2.540267 2.329684 1.088086 0.000000 6 H 2.161979 3.044658 2.552314 1.085822 1.737779 7 C 2.608108 2.773191 3.482437 1.512623 2.110872 8 H 3.551499 3.783778 4.305327 2.184857 2.479587 9 C 1.516809 2.136133 2.123331 2.601830 3.482143 10 H 2.195903 2.725855 2.343872 3.485523 4.228286 11 C 2.532795 3.033084 3.339948 3.087325 4.137322 12 H 2.800967 3.217205 3.764006 2.853991 3.934449 13 H 3.503305 3.980001 4.189175 4.130933 5.177753 14 C 3.030384 2.829412 4.055871 2.536373 3.193887 15 H 2.725484 2.317606 3.774354 2.824399 3.554031 16 H 4.103031 3.840592 5.122366 3.506579 4.069515 6 7 8 9 10 6 H 0.000000 7 C 2.125514 0.000000 8 H 2.485933 1.077836 0.000000 9 C 2.774306 3.345662 4.303381 0.000000 10 H 3.582929 4.387606 5.339453 1.076825 0.000000 11 C 3.096344 3.324379 4.189532 1.319224 2.067951 12 H 2.891703 2.641767 3.402592 2.086834 3.028975 13 H 4.020120 4.343621 5.154761 2.087433 2.396757 14 C 3.237156 1.317129 2.064991 3.473622 4.507180 15 H 3.590653 2.099724 3.041631 2.953374 3.888306 16 H 4.128217 2.090399 2.399608 4.472857 5.503097 11 12 13 14 15 11 C 0.000000 12 H 1.061998 0.000000 13 H 1.072814 1.817742 0.000000 14 C 3.231860 2.479098 4.157135 0.000000 15 H 2.788585 2.301179 3.656227 1.075387 0.000000 16 H 4.052446 3.177676 4.864368 1.073182 1.821729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634121 1.030316 0.499853 2 1 0 0.291568 0.836532 1.512469 3 1 0 1.096837 2.011608 0.524148 4 6 0 -0.595409 1.107301 -0.432459 5 1 0 -1.107371 2.045686 -0.229333 6 1 0 -0.260535 1.163221 -1.463837 7 6 0 -1.618662 -0.000521 -0.315357 8 1 0 -2.459003 0.107752 -0.981566 9 6 0 1.697125 0.013295 0.130530 10 1 0 2.705398 0.314896 0.358514 11 6 0 1.492552 -1.166879 -0.422365 12 1 0 0.520062 -1.508115 -0.678611 13 1 0 2.310735 -1.819899 -0.657036 14 6 0 -1.596327 -1.021033 0.517040 15 1 0 -0.779283 -1.194100 1.194494 16 1 0 -2.398808 -1.732454 0.557308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1888884 2.7910551 2.1287210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4666768984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683578453 A.U. after 11 cycles Convg = 0.3198D-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 0.001984558 0.002068581 -0.001374959 2 1 -0.000381521 0.000469626 -0.001109570 3 1 0.000096422 -0.000471934 0.001138555 4 6 -0.001496482 -0.002149041 0.001575407 5 1 0.000806707 0.000428823 0.000373451 6 1 -0.000534126 -0.001397321 -0.000370325 7 6 0.002531057 0.002664394 -0.001894533 8 1 -0.000219341 0.000009098 -0.000567706 9 6 0.001909357 -0.002041224 0.002380488 10 1 0.001119799 0.000083893 -0.001031848 11 6 -0.009282699 -0.003652999 -0.000976575 12 1 0.003668110 0.000537095 0.003336135 13 1 -0.000148459 -0.000898157 -0.001145512 14 6 -0.000742953 0.002299077 -0.003024368 15 1 0.000505946 0.002500640 0.001357672 16 1 0.000183626 -0.000450552 0.001333689 ------------------------------------------------------------------- Cartesian Forces: Max 0.009282699 RMS 0.002101712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007311460 RMS 0.001491408 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.27D+00 RLast= 3.29D-01 DXMaxT set to 9.88D-01 Eigenvalues --- 0.00219 0.00259 0.00991 0.01282 0.01539 Eigenvalues --- 0.02474 0.02754 0.02918 0.03560 0.04101 Eigenvalues --- 0.04756 0.05192 0.05446 0.07239 0.09834 Eigenvalues --- 0.10093 0.13266 0.15182 0.15841 0.15982 Eigenvalues --- 0.15996 0.16102 0.16294 0.18331 0.21371 Eigenvalues --- 0.22063 0.26211 0.28177 0.28570 0.30552 Eigenvalues --- 0.36690 0.37222 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37300 0.37612 0.41481 Eigenvalues --- 0.53772 0.601021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79302266D-03. Quartic linear search produced a step of 0.76706. Iteration 1 RMS(Cart)= 0.08934326 RMS(Int)= 0.02340847 Iteration 2 RMS(Cart)= 0.03367994 RMS(Int)= 0.00090318 Iteration 3 RMS(Cart)= 0.00040885 RMS(Int)= 0.00087983 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00087983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05302 0.00090 -0.00135 0.00352 0.00217 2.05518 R2 2.05071 -0.00031 -0.00346 -0.00089 -0.00435 2.04636 R3 2.91954 -0.00063 0.00432 -0.00082 0.00304 2.92257 R4 2.86635 0.00151 0.00425 0.00119 0.00427 2.87062 R5 2.05619 0.00001 -0.00283 0.00073 -0.00210 2.05409 R6 2.05191 0.00057 -0.00325 0.00239 -0.00086 2.05104 R7 2.85844 0.00092 0.00584 0.00194 0.00699 2.86543 R8 2.03681 -0.00052 -0.00037 -0.00111 -0.00148 2.03534 R9 2.48901 -0.00153 0.00273 -0.00438 -0.00193 2.48708 R10 2.03490 -0.00031 -0.00040 -0.00060 -0.00100 2.03390 R11 2.49297 -0.00318 0.00728 -0.00821 -0.00135 2.49162 R12 2.00689 0.00731 0.00287 0.01884 0.02244 2.02933 R13 2.02732 0.00094 0.00117 0.00245 0.00362 2.03095 R14 4.68482 0.00457 0.18038 0.22849 0.41029 5.09511 R15 2.03219 -0.00251 -0.00185 -0.00395 -0.00581 2.02638 R16 2.02802 0.00031 -0.00298 0.00152 -0.00146 2.02656 A1 1.84925 -0.00013 0.00919 -0.00044 0.00853 1.85778 A2 1.89697 0.00041 -0.01045 0.01496 0.00557 1.90255 A3 1.90532 0.00173 -0.01457 0.01343 -0.00117 1.90415 A4 1.88367 0.00059 0.00785 -0.01337 -0.00526 1.87841 A5 1.88908 -0.00064 0.00868 -0.01321 -0.00302 1.88606 A6 2.03109 -0.00185 0.00108 -0.00182 -0.00359 2.02750 A7 1.88050 0.00149 0.00697 -0.00258 0.00443 1.88493 A8 1.90744 -0.00157 0.00004 -0.00453 -0.00381 1.90363 A9 2.04334 -0.00044 0.00075 0.00549 0.00480 2.04814 A10 1.85253 0.00027 0.01079 0.00326 0.01384 1.86637 A11 1.87431 -0.00155 -0.01319 -0.01111 -0.02308 1.85123 A12 1.89640 0.00185 -0.00415 0.00913 0.00469 1.90109 A13 1.98887 -0.00026 0.00750 -0.00653 0.00123 1.99010 A14 2.22044 0.00044 -0.00465 0.00794 0.00162 2.22206 A15 2.07336 -0.00017 -0.00319 0.00059 -0.00234 2.07102 A16 2.00078 -0.00034 0.01386 -0.00249 0.01293 2.01371 A17 2.20582 0.00124 -0.00687 0.00443 -0.00569 2.20013 A18 2.07658 -0.00090 -0.00686 -0.00202 -0.00735 2.06923 A19 2.13007 -0.00106 0.01397 -0.00011 0.01233 2.14240 A20 2.11525 -0.00024 -0.00320 -0.00046 -0.00322 2.11203 A21 2.03757 0.00133 -0.01098 0.00172 -0.00882 2.02875 A22 2.13613 0.00100 -0.00070 0.00541 0.00409 2.14022 A23 2.12311 -0.00139 -0.00471 -0.00620 -0.01154 2.11156 A24 2.02395 0.00039 0.00700 0.00076 0.00713 2.03108 D1 1.27130 -0.00007 0.04351 0.03806 0.08147 1.35277 D2 -3.00626 0.00024 0.05986 0.03819 0.09820 -2.90806 D3 -0.84167 0.00108 0.05482 0.05096 0.10502 -0.73665 D4 -0.72678 -0.00043 0.03392 0.03789 0.07136 -0.65542 D5 1.27884 -0.00012 0.05026 0.03802 0.08810 1.36694 D6 -2.83975 0.00072 0.04522 0.05079 0.09491 -2.74484 D7 -2.85324 0.00122 0.01584 0.06696 0.08182 -2.77142 D8 -0.84761 0.00153 0.03219 0.06709 0.09855 -0.74906 D9 1.31698 0.00237 0.02715 0.07986 0.10537 1.42235 D10 -1.58360 0.00092 0.00448 0.13447 0.13840 -1.44520 D11 1.55424 0.00110 0.01758 0.10888 0.12560 1.67985 D12 0.42165 0.00133 0.01248 0.13392 0.14624 0.56790 D13 -2.72369 0.00152 0.02558 0.10833 0.13345 -2.59024 D14 2.54526 0.00032 0.03015 0.10470 0.13456 2.67982 D15 -0.60009 0.00050 0.04325 0.07911 0.12177 -0.47832 D16 3.13217 0.00094 -0.03499 -0.06850 -0.10352 3.02865 D17 0.02567 0.00079 0.00142 -0.13723 -0.13620 -0.11053 D18 1.01596 0.00050 -0.03422 -0.06007 -0.09446 0.92150 D19 -2.09054 0.00034 0.00219 -0.12879 -0.12714 -2.21768 D20 -0.98084 0.00005 -0.03791 -0.06272 -0.10102 -1.08186 D21 2.19585 -0.00010 -0.00150 -0.13144 -0.13370 2.06215 D22 -0.05519 0.00129 0.01320 0.00596 0.01944 -0.03575 D23 3.08683 0.00100 -0.04202 0.08920 0.04746 3.13428 D24 3.12300 0.00113 0.05123 -0.06560 -0.01464 3.10836 D25 -0.01817 0.00085 -0.00399 0.01765 0.01337 -0.00480 D26 0.01757 -0.00111 0.00055 -0.01574 -0.01565 0.00192 D27 3.13243 0.00059 -0.02445 0.03722 0.01294 -3.13781 D28 -3.12792 -0.00092 0.01438 -0.04234 -0.02878 3.12649 D29 -0.01306 0.00078 -0.01063 0.01062 -0.00018 -0.01324 Item Value Threshold Converged? Maximum Force 0.007311 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.297969 0.001800 NO RMS Displacement 0.097080 0.001200 NO Predicted change in Energy=-1.840782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339519 -0.112432 0.036383 2 1 0 -1.848365 0.356878 -0.812909 3 1 0 -3.400875 0.062673 -0.088128 4 6 0 -1.895825 0.603366 1.333540 5 1 0 -2.442770 1.540051 1.404186 6 1 0 -2.187775 0.001547 2.188291 7 6 0 -0.428592 0.963277 1.463635 8 1 0 -0.197689 1.554933 2.333504 9 6 0 -2.100014 -1.611549 -0.016998 10 1 0 -2.764737 -2.162261 -0.659858 11 6 0 -1.158280 -2.270512 0.629044 12 1 0 -0.450882 -1.787205 1.276505 13 1 0 -1.060022 -3.336053 0.528990 14 6 0 0.548769 0.635970 0.645236 15 1 0 0.396003 0.024750 -0.222479 16 1 0 1.555847 0.952947 0.833343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087557 0.000000 3 H 1.082886 1.738433 0.000000 4 C 1.546559 2.161077 2.139781 0.000000 5 H 2.147614 2.582388 2.308162 1.086977 0.000000 6 H 2.160260 3.041161 2.580200 1.085366 1.745519 7 C 2.616455 2.750660 3.471818 1.516322 2.095975 8 H 3.555883 3.749664 4.283870 2.188396 2.429864 9 C 1.519067 2.138108 2.121395 2.602209 3.474166 10 H 2.206210 2.685000 2.383670 3.518144 4.251007 11 C 2.530589 3.075487 3.314713 3.049501 4.095259 12 H 2.812422 3.303892 3.739884 2.793912 3.880020 13 H 3.503071 4.007483 4.172741 4.106688 5.143380 14 C 3.045162 2.819633 4.057854 2.539856 3.216002 15 H 2.751164 2.344377 3.799443 2.829923 3.605663 16 H 4.116315 3.828068 5.119647 3.505202 4.081603 6 7 8 9 10 6 H 0.000000 7 C 2.131848 0.000000 8 H 2.528742 1.077054 0.000000 9 C 2.733694 3.408175 4.378391 0.000000 10 H 3.623107 4.442498 5.419177 1.076294 0.000000 11 C 2.941660 3.418534 4.296737 1.318509 2.062447 12 H 2.654766 2.756931 3.514433 2.103246 3.040410 13 H 3.894186 4.444829 5.284093 2.086529 2.386881 14 C 3.205025 1.316109 2.062023 3.536375 4.529094 15 H 3.533873 2.098516 3.037594 2.991621 3.868410 16 H 4.093379 2.082156 2.384902 4.545881 5.531872 11 12 13 14 15 11 C 0.000000 12 H 1.073873 0.000000 13 H 1.074730 1.824489 0.000000 14 C 3.370744 2.696216 4.287037 0.000000 15 H 2.899847 2.499469 3.738945 1.072314 0.000000 16 H 4.218875 3.425170 5.032983 1.072410 1.822511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618962 1.017284 0.508648 2 1 0 0.241882 0.832222 1.511815 3 1 0 1.064096 2.004302 0.525741 4 6 0 -0.571680 1.057571 -0.477553 5 1 0 -1.061744 2.022178 -0.373203 6 1 0 -0.192844 1.003653 -1.493228 7 6 0 -1.657563 0.013947 -0.301652 8 1 0 -2.511156 0.156947 -0.942725 9 6 0 1.714086 0.012045 0.195977 10 1 0 2.691303 0.263023 0.570765 11 6 0 1.563472 -1.119673 -0.463566 12 1 0 0.616918 -1.442625 -0.854642 13 1 0 2.397589 -1.774926 -0.636585 14 6 0 -1.655880 -1.006993 0.528902 15 1 0 -0.827611 -1.226400 1.173641 16 1 0 -2.486808 -1.683454 0.573879 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3165781 2.6528950 2.0987723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5391594063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685723657 A.U. after 11 cycles Convg = 0.5531D-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 0.003066734 0.000008982 -0.000194998 2 1 -0.001278028 0.000160685 -0.000260793 3 1 -0.001628912 -0.000274311 -0.000240852 4 6 0.001801191 0.001610580 -0.000505869 5 1 -0.002051283 -0.000720946 0.000552780 6 1 -0.000669493 0.000017349 0.000508367 7 6 0.000395622 -0.002801691 -0.000938268 8 1 -0.000643748 0.000414414 -0.000104213 9 6 0.004666810 0.000388220 0.002705794 10 1 -0.000371188 0.001330817 -0.000780995 11 6 -0.001599641 -0.001463992 0.001294428 12 1 -0.002358853 -0.000814189 -0.000715418 13 1 -0.000070967 0.000515165 -0.000285781 14 6 -0.000030704 0.000146225 0.000123701 15 1 -0.000197668 0.000985081 -0.000710906 16 1 0.000970129 0.000497611 -0.000446977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666810 RMS 0.001318569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004112246 RMS 0.001146459 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.17D+00 RLast= 6.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00203 0.00270 0.00790 0.01246 0.01352 Eigenvalues --- 0.02490 0.02758 0.03099 0.03593 0.03807 Eigenvalues --- 0.04985 0.05203 0.05445 0.07420 0.09808 Eigenvalues --- 0.10126 0.13465 0.15171 0.15729 0.15963 Eigenvalues --- 0.16010 0.16044 0.16513 0.18448 0.21793 Eigenvalues --- 0.22124 0.26410 0.28224 0.28616 0.32660 Eigenvalues --- 0.37050 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37291 0.37556 0.38740 0.41294 Eigenvalues --- 0.53869 0.590671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34171912D-03. Quartic linear search produced a step of 0.47649. Iteration 1 RMS(Cart)= 0.08991105 RMS(Int)= 0.01611207 Iteration 2 RMS(Cart)= 0.02215674 RMS(Int)= 0.00128129 Iteration 3 RMS(Cart)= 0.00022741 RMS(Int)= 0.00127675 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00127675 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 -0.00030 0.00103 -0.00330 -0.00226 2.05292 R2 2.04636 0.00158 -0.00207 0.00323 0.00116 2.04751 R3 2.92257 -0.00172 0.00145 0.00027 0.00113 2.92371 R4 2.87062 -0.00097 0.00203 -0.00366 -0.00330 2.86732 R5 2.05409 0.00045 -0.00100 -0.00079 -0.00179 2.05230 R6 2.05104 0.00057 -0.00041 -0.00076 -0.00117 2.04988 R7 2.86543 -0.00054 0.00333 0.00082 0.00282 2.86825 R8 2.03534 0.00001 -0.00070 -0.00018 -0.00089 2.03445 R9 2.48708 0.00055 -0.00092 0.00203 0.00053 2.48761 R10 2.03390 0.00001 -0.00048 -0.00045 -0.00093 2.03297 R11 2.49162 -0.00221 -0.00064 -0.00196 -0.00340 2.48822 R12 2.02933 -0.00174 0.01069 -0.01644 -0.00488 2.02445 R13 2.03095 -0.00049 0.00173 -0.00233 -0.00060 2.03034 R14 5.09511 0.00120 0.19550 0.14898 0.34668 5.44179 R15 2.02638 0.00004 -0.00277 0.00306 0.00029 2.02667 R16 2.02656 0.00098 -0.00069 0.00210 0.00141 2.02797 A1 1.85778 -0.00058 0.00406 -0.00323 0.00034 1.85812 A2 1.90255 0.00009 0.00266 0.00300 0.00758 1.91012 A3 1.90415 0.00145 -0.00056 -0.00483 -0.00535 1.89880 A4 1.87841 0.00158 -0.00250 0.00176 -0.00046 1.87795 A5 1.88606 -0.00059 -0.00144 -0.00581 -0.00492 1.88115 A6 2.02750 -0.00189 -0.00171 0.00818 0.00256 2.03006 A7 1.88493 0.00073 0.00211 -0.00499 -0.00288 1.88206 A8 1.90363 0.00072 -0.00182 0.00003 -0.00090 1.90273 A9 2.04814 -0.00411 0.00229 -0.00581 -0.00531 2.04283 A10 1.86637 -0.00106 0.00660 -0.00881 -0.00241 1.86396 A11 1.85123 0.00220 -0.01100 0.02915 0.01987 1.87110 A12 1.90109 0.00171 0.00224 -0.00938 -0.00776 1.89333 A13 1.99010 -0.00053 0.00059 -0.00146 0.00005 1.99015 A14 2.22206 -0.00013 0.00077 -0.00234 -0.00369 2.21837 A15 2.07102 0.00066 -0.00112 0.00375 0.00357 2.07459 A16 2.01371 -0.00280 0.00616 -0.01352 -0.00516 2.00854 A17 2.20013 0.00255 -0.00271 0.00993 0.00273 2.20286 A18 2.06923 0.00026 -0.00350 0.00386 0.00255 2.07178 A19 2.14240 -0.00152 0.00588 -0.00574 -0.00213 2.14027 A20 2.11203 0.00053 -0.00154 0.00465 0.00388 2.11591 A21 2.02875 0.00099 -0.00420 0.00105 -0.00239 2.02636 A22 2.14022 -0.00024 0.00195 -0.00803 -0.00622 2.13399 A23 2.11156 0.00057 -0.00550 0.00659 0.00095 2.11251 A24 2.03108 -0.00030 0.00340 0.00235 0.00560 2.03668 D1 1.35277 0.00066 0.03882 -0.00527 0.03344 1.38621 D2 -2.90806 0.00018 0.04679 -0.01838 0.02858 -2.87948 D3 -0.73665 -0.00004 0.05004 -0.03566 0.01322 -0.72343 D4 -0.65542 0.00045 0.03400 -0.00394 0.02939 -0.62603 D5 1.36694 -0.00002 0.04198 -0.01705 0.02452 1.39146 D6 -2.74484 -0.00024 0.04523 -0.03433 0.00917 -2.73567 D7 -2.77142 0.00128 0.03899 -0.00321 0.03442 -2.73700 D8 -0.74906 0.00080 0.04696 -0.01632 0.02956 -0.71951 D9 1.42235 0.00058 0.05021 -0.03360 0.01420 1.43655 D10 -1.44520 0.00079 0.06595 0.11378 0.17879 -1.26641 D11 1.67985 0.00145 0.05985 0.13388 0.19214 1.87199 D12 0.56790 0.00055 0.06968 0.10430 0.17380 0.74169 D13 -2.59024 0.00122 0.06359 0.12440 0.18715 -2.40309 D14 2.67982 0.00087 0.06412 0.10765 0.17114 2.85096 D15 -0.47832 0.00154 0.05802 0.12775 0.18450 -0.29382 D16 3.02865 0.00039 -0.04933 -0.02210 -0.07142 2.95723 D17 -0.11053 0.00106 -0.06490 0.00478 -0.06079 -0.17133 D18 0.92150 0.00038 -0.04501 -0.03443 -0.07966 0.84184 D19 -2.21768 0.00105 -0.06058 -0.00755 -0.06904 -2.28671 D20 -1.08186 -0.00033 -0.04814 -0.03464 -0.08326 -1.16512 D21 2.06215 0.00034 -0.06371 -0.00776 -0.07263 1.98952 D22 -0.03575 0.00070 0.00927 0.00114 0.01073 -0.02501 D23 3.13428 -0.00078 0.02261 -0.03885 -0.01591 3.11838 D24 3.10836 0.00140 -0.00698 0.02913 0.02182 3.13018 D25 -0.00480 -0.00008 0.00637 -0.01086 -0.00482 -0.00962 D26 0.00192 0.00000 -0.00746 -0.02871 -0.03706 -0.03514 D27 -3.13781 -0.00012 0.00617 -0.00518 0.00128 -3.13653 D28 3.12649 0.00066 -0.01371 -0.00818 -0.02333 3.10316 D29 -0.01324 0.00054 -0.00009 0.01535 0.01500 0.00176 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.318758 0.001800 NO RMS Displacement 0.091444 0.001200 NO Predicted change in Energy=-8.345813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330859 -0.108667 0.044003 2 1 0 -1.872510 0.385904 -0.807755 3 1 0 -3.399300 0.044652 -0.050300 4 6 0 -1.872373 0.583580 1.349487 5 1 0 -2.461141 1.488061 1.470829 6 1 0 -2.107293 -0.058693 2.191494 7 6 0 -0.411066 0.983253 1.442257 8 1 0 -0.181964 1.615094 2.283282 9 6 0 -2.066070 -1.599379 -0.055649 10 1 0 -2.624731 -2.111753 -0.819012 11 6 0 -1.231957 -2.292920 0.690662 12 1 0 -0.619561 -1.841458 1.444865 13 1 0 -1.103094 -3.349894 0.547279 14 6 0 0.556917 0.652101 0.613869 15 1 0 0.392100 0.017756 -0.235028 16 1 0 1.558178 1.008742 0.762003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086359 0.000000 3 H 1.083498 1.738183 0.000000 4 C 1.547160 2.166280 2.140410 0.000000 5 H 2.145308 2.598688 2.297260 1.086029 0.000000 6 H 2.159675 3.041099 2.589518 1.084747 1.742703 7 C 2.614001 2.748672 3.469616 1.517815 2.111505 8 H 3.550137 3.731403 4.273540 2.189401 2.422987 9 C 1.517322 2.131778 2.116688 2.603313 3.466771 10 H 2.200797 2.608496 2.416807 3.540233 4.269519 11 C 2.529172 3.135548 3.272712 3.019674 4.051589 12 H 2.809540 3.406658 3.676938 2.731198 3.804969 13 H 3.502319 4.047753 4.141570 4.087486 5.109114 14 C 3.040191 2.827365 4.057310 2.539149 3.246827 15 H 2.740136 2.364743 3.795993 2.821114 3.634932 16 H 4.109590 3.823831 5.115261 3.506362 4.109392 6 7 8 9 10 6 H 0.000000 7 C 2.127015 0.000000 8 H 2.552818 1.076585 0.000000 9 C 2.724897 3.413612 4.399238 0.000000 10 H 3.680481 4.426365 5.429616 1.075803 0.000000 11 C 2.830279 3.460066 4.348735 1.316710 2.061979 12 H 2.439069 2.832396 3.583600 2.098221 3.036264 13 H 3.813642 4.478397 5.339784 2.086899 2.390633 14 C 3.176813 1.316388 2.064035 3.521005 4.451395 15 H 3.484368 2.095362 3.036926 2.947865 3.738598 16 H 4.076584 2.083583 2.389570 4.539386 5.452873 11 12 13 14 15 11 C 0.000000 12 H 1.071292 0.000000 13 H 1.074411 1.820670 0.000000 14 C 3.446609 2.879669 4.333132 0.000000 15 H 2.972152 2.702254 3.766786 1.072466 0.000000 16 H 4.323299 3.651368 5.111377 1.073154 1.826433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600452 1.015451 0.510474 2 1 0 0.206728 0.871004 1.512618 3 1 0 1.054935 1.998941 0.497936 4 6 0 -0.566931 1.026620 -0.504807 5 1 0 -1.028218 2.009215 -0.470452 6 1 0 -0.166444 0.903144 -1.505327 7 6 0 -1.670486 0.005093 -0.298863 8 1 0 -2.538496 0.167325 -0.914716 9 6 0 1.696367 -0.004622 0.264126 10 1 0 2.615876 0.177428 0.792057 11 6 0 1.613695 -1.062203 -0.515882 12 1 0 0.718262 -1.322366 -1.043312 13 1 0 2.441832 -1.737353 -0.628663 14 6 0 -1.666882 -1.009669 0.539661 15 1 0 -0.827792 -1.227815 1.170949 16 1 0 -2.513966 -1.663541 0.620658 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3635151 2.5968045 2.1084931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4077918763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686824944 A.U. after 12 cycles Convg = 0.5818D-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 0.002471633 -0.000681433 0.000641200 2 1 -0.000705875 0.001160803 -0.000218877 3 1 -0.001815817 -0.000263215 -0.000569948 4 6 0.002485702 -0.000715190 -0.001625810 5 1 -0.000262410 0.000204121 0.000614831 6 1 -0.001850750 -0.000091211 0.001117192 7 6 -0.000994292 -0.000655025 -0.002007849 8 1 -0.000078694 -0.000155756 0.000533589 9 6 0.002471771 0.000760882 0.003183762 10 1 -0.000803416 0.000953400 -0.000843558 11 6 0.000926546 -0.001849986 -0.001577894 12 1 -0.001066127 0.000357045 0.001335554 13 1 -0.000646686 0.000312542 0.000129410 14 6 -0.001266372 0.001153537 -0.000381426 15 1 0.000582672 0.000189512 -0.000172250 16 1 0.000552115 -0.000680025 -0.000157925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183762 RMS 0.001177539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003840955 RMS 0.001005884 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.32D+00 RLast= 6.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00290 0.00635 0.01223 0.01373 Eigenvalues --- 0.02499 0.02760 0.03298 0.03625 0.03947 Eigenvalues --- 0.04965 0.05192 0.05478 0.07732 0.09851 Eigenvalues --- 0.10056 0.13494 0.15122 0.15579 0.15957 Eigenvalues --- 0.16023 0.16045 0.16528 0.18626 0.21539 Eigenvalues --- 0.22047 0.26159 0.28173 0.28668 0.31241 Eigenvalues --- 0.37038 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37264 0.37320 0.37468 0.38013 0.41851 Eigenvalues --- 0.53914 0.581411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.05603330D-04. Quartic linear search produced a step of 0.44437. Iteration 1 RMS(Cart)= 0.07333963 RMS(Int)= 0.00882749 Iteration 2 RMS(Cart)= 0.01222604 RMS(Int)= 0.00099999 Iteration 3 RMS(Cart)= 0.00009438 RMS(Int)= 0.00099925 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00099925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05292 0.00040 -0.00101 -0.00001 -0.00101 2.05191 R2 2.04751 0.00180 0.00051 0.00410 0.00462 2.05213 R3 2.92371 -0.00243 0.00050 -0.00428 -0.00419 2.91952 R4 2.86732 -0.00079 -0.00147 -0.00050 -0.00323 2.86410 R5 2.05230 0.00038 -0.00080 -0.00107 -0.00187 2.05043 R6 2.04988 0.00132 -0.00052 0.00246 0.00194 2.05181 R7 2.86825 -0.00155 0.00125 -0.00217 -0.00204 2.86622 R8 2.03445 0.00031 -0.00039 0.00053 0.00014 2.03459 R9 2.48761 0.00009 0.00023 -0.00064 -0.00099 2.48663 R10 2.03297 0.00056 -0.00041 0.00121 0.00079 2.03377 R11 2.48822 -0.00007 -0.00151 0.00043 -0.00184 2.48639 R12 2.02445 0.00062 -0.00217 -0.00104 -0.00271 2.02174 R13 2.03034 -0.00040 -0.00027 -0.00098 -0.00124 2.02910 R14 5.44179 0.00035 0.15405 0.12182 0.27768 5.71947 R15 2.02667 -0.00007 0.00013 -0.00100 -0.00087 2.02579 R16 2.02797 0.00027 0.00062 -0.00049 0.00013 2.02810 A1 1.85812 -0.00055 0.00015 -0.00291 -0.00313 1.85499 A2 1.91012 -0.00048 0.00337 -0.00634 -0.00139 1.90873 A3 1.89880 0.00155 -0.00238 0.00116 -0.00124 1.89756 A4 1.87795 0.00158 -0.00020 0.00553 0.00541 1.88337 A5 1.88115 -0.00022 -0.00218 -0.00380 -0.00416 1.87699 A6 2.03006 -0.00181 0.00114 0.00572 0.00390 2.03395 A7 1.88206 0.00163 -0.00128 0.00215 0.00085 1.88290 A8 1.90273 0.00044 -0.00040 0.00182 0.00213 1.90486 A9 2.04283 -0.00384 -0.00236 -0.00463 -0.00823 2.03460 A10 1.86396 -0.00105 -0.00107 -0.00663 -0.00785 1.85611 A11 1.87110 0.00079 0.00883 -0.00383 0.00633 1.87744 A12 1.89333 0.00218 -0.00345 0.01047 0.00647 1.89980 A13 1.99015 -0.00003 0.00002 0.00329 0.00406 1.99421 A14 2.21837 -0.00040 -0.00164 -0.00282 -0.00609 2.21228 A15 2.07459 0.00043 0.00159 -0.00024 0.00210 2.07669 A16 2.00854 -0.00247 -0.00229 -0.01150 -0.01219 1.99635 A17 2.20286 0.00211 0.00121 0.01092 0.00883 2.21169 A18 2.07178 0.00036 0.00113 0.00059 0.00334 2.07513 A19 2.14027 -0.00066 -0.00095 -0.00222 -0.00491 2.13536 A20 2.11591 0.00001 0.00172 0.00006 0.00249 2.11840 A21 2.02636 0.00070 -0.00106 0.00294 0.00260 2.02896 A22 2.13399 0.00041 -0.00277 -0.00084 -0.00373 2.13026 A23 2.11251 0.00043 0.00042 0.00174 0.00204 2.11455 A24 2.03668 -0.00084 0.00249 -0.00096 0.00141 2.03809 D1 1.38621 -0.00019 0.01486 -0.05584 -0.04108 1.34513 D2 -2.87948 -0.00032 0.01270 -0.06156 -0.04878 -2.92826 D3 -0.72343 0.00010 0.00587 -0.04936 -0.04446 -0.76789 D4 -0.62603 -0.00014 0.01306 -0.05212 -0.03959 -0.66562 D5 1.39146 -0.00028 0.01090 -0.05783 -0.04729 1.34418 D6 -2.73567 0.00014 0.00407 -0.04563 -0.04297 -2.77863 D7 -2.73700 0.00013 0.01530 -0.05523 -0.04097 -2.77797 D8 -0.71951 0.00000 0.01313 -0.06095 -0.04866 -0.76817 D9 1.43655 0.00042 0.00631 -0.04875 -0.04434 1.39220 D10 -1.26641 0.00021 0.07945 0.06932 0.14800 -1.11841 D11 1.87199 0.00054 0.08538 0.07458 0.15861 2.03060 D12 0.74169 0.00024 0.07723 0.06450 0.14154 0.88323 D13 -2.40309 0.00057 0.08316 0.06976 0.15214 -2.25095 D14 2.85096 0.00092 0.07605 0.07261 0.14799 2.99895 D15 -0.29382 0.00125 0.08199 0.07786 0.15860 -0.13523 D16 2.95723 0.00065 -0.03174 0.07449 0.04274 2.99997 D17 -0.17133 0.00059 -0.02701 0.05337 0.02578 -0.14554 D18 0.84184 0.00047 -0.03540 0.07779 0.04223 0.88407 D19 -2.28671 0.00041 -0.03068 0.05666 0.02527 -2.26145 D20 -1.16512 0.00020 -0.03700 0.08227 0.04488 -1.12024 D21 1.98952 0.00014 -0.03228 0.06115 0.02792 2.01743 D22 -0.02501 0.00014 0.00477 -0.00138 0.00367 -0.02134 D23 3.11838 0.00052 -0.00707 0.03502 0.02823 -3.13658 D24 3.13018 0.00008 0.00970 -0.02343 -0.01401 3.11617 D25 -0.00962 0.00047 -0.00214 0.01296 0.01054 0.00092 D26 -0.03514 0.00102 -0.01647 0.00620 -0.01109 -0.04623 D27 -3.13653 -0.00059 0.00057 -0.01804 -0.01722 3.12944 D28 3.10316 0.00135 -0.01037 0.01161 -0.00008 3.10308 D29 0.00176 -0.00026 0.00667 -0.01264 -0.00621 -0.00444 Item Value Threshold Converged? Maximum Force 0.003841 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.294496 0.001800 NO RMS Displacement 0.072223 0.001200 NO Predicted change in Energy=-5.237013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329052 -0.108280 0.056350 2 1 0 -1.912036 0.414526 -0.799092 3 1 0 -3.406942 0.003025 -0.014598 4 6 0 -1.864436 0.584815 1.356582 5 1 0 -2.455074 1.486184 1.483040 6 1 0 -2.096780 -0.054077 2.203186 7 6 0 -0.402311 0.981631 1.428814 8 1 0 -0.148475 1.581106 2.286364 9 6 0 -2.012655 -1.584735 -0.074259 10 1 0 -2.468891 -2.063469 -0.923328 11 6 0 -1.264048 -2.303423 0.734594 12 1 0 -0.756659 -1.877437 1.574649 13 1 0 -1.105259 -3.351818 0.565482 14 6 0 0.542949 0.664637 0.570034 15 1 0 0.349938 0.051483 -0.287860 16 1 0 1.555004 0.992211 0.712330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085823 0.000000 3 H 1.085942 1.737673 0.000000 4 C 1.544944 2.162914 2.144281 0.000000 5 H 2.143278 2.579045 2.312733 1.085039 0.000000 6 H 2.160045 3.044240 2.576500 1.085773 1.737638 7 C 2.604591 2.750353 3.474035 1.516737 2.114557 8 H 3.547098 3.740467 4.289799 2.191259 2.444327 9 C 1.515614 2.128979 2.113901 2.603118 3.471521 10 H 2.191367 2.542829 2.444611 3.546373 4.288453 11 C 2.532371 3.187371 3.236199 3.014839 4.042256 12 H 2.812040 3.496089 3.617436 2.708765 3.769211 13 H 3.503916 4.086355 4.109648 4.086474 5.105896 14 C 3.018221 2.822058 4.047365 2.533877 3.239855 15 H 2.705733 2.347271 3.767116 2.809286 3.614214 16 H 4.089900 3.826027 5.111538 3.503371 4.113238 6 7 8 9 10 6 H 0.000000 7 C 2.131565 0.000000 8 H 2.544923 1.076659 0.000000 9 C 2.745314 3.382111 4.366951 0.000000 10 H 3.735132 4.367603 5.382321 1.076223 0.000000 11 C 2.812431 3.466427 4.329211 1.315739 2.063475 12 H 2.348538 2.884633 3.583009 2.093346 3.034178 13 H 3.813173 4.474177 5.311366 2.086916 2.394972 14 C 3.186205 1.315866 2.064890 3.464953 4.329419 15 H 3.493262 2.092372 3.035588 2.881784 3.580870 16 H 4.080796 2.084357 2.392953 4.470745 5.310771 11 12 13 14 15 11 C 0.000000 12 H 1.069860 0.000000 13 H 1.073752 1.820367 0.000000 14 C 3.478750 3.026611 4.341488 0.000000 15 H 3.032482 2.900729 3.798453 1.072004 0.000000 16 H 4.336906 3.784476 5.095994 1.073224 1.826892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580232 1.019517 0.510503 2 1 0 0.175635 0.913480 1.512535 3 1 0 1.055746 1.995197 0.475808 4 6 0 -0.577763 1.018749 -0.512189 5 1 0 -1.049060 1.995639 -0.482590 6 1 0 -0.169625 0.906519 -1.512055 7 6 0 -1.663768 -0.019941 -0.306741 8 1 0 -2.517120 0.098596 -0.952446 9 6 0 1.661693 -0.023170 0.309676 10 1 0 2.516795 0.094101 0.952563 11 6 0 1.647528 -1.014845 -0.554933 12 1 0 0.812030 -1.203479 -1.195994 13 1 0 2.469786 -1.701055 -0.632081 14 6 0 -1.649409 -1.014294 0.554978 15 1 0 -0.815655 -1.191857 1.204993 16 1 0 -2.469611 -1.703242 0.621513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3410878 2.5936427 2.1377552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6430262438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687433094 A.U. after 12 cycles Convg = 0.6957D-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 0.001649864 -0.000017600 0.000563390 2 1 -0.000460072 0.001190475 -0.000382288 3 1 -0.000670270 -0.000224208 -0.000104043 4 6 0.001047279 -0.001102366 -0.001725168 5 1 -0.000485266 0.001158528 0.000302761 6 1 -0.000779495 0.000115235 0.000694905 7 6 -0.000758429 -0.001686598 -0.000361339 8 1 -0.000280399 0.000171363 0.000232991 9 6 0.000565083 0.000399402 0.001502092 10 1 -0.000721376 0.000170591 -0.000373834 11 6 0.000637765 -0.000964443 -0.001444502 12 1 0.000016350 0.000304323 0.002034502 13 1 -0.000284036 0.000103852 -0.000165105 14 6 -0.000643721 -0.000176873 0.000428994 15 1 0.000988582 0.000292899 -0.000441353 16 1 0.000178141 0.000265421 -0.000762003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034502 RMS 0.000801927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002081944 RMS 0.000654775 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.16D+00 RLast= 4.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00263 0.00645 0.01212 0.01422 Eigenvalues --- 0.02578 0.02850 0.03336 0.03596 0.03976 Eigenvalues --- 0.04920 0.05182 0.05473 0.08095 0.09907 Eigenvalues --- 0.10034 0.13493 0.14858 0.15681 0.15938 Eigenvalues --- 0.15992 0.16105 0.16545 0.18950 0.21862 Eigenvalues --- 0.22080 0.25818 0.28197 0.28516 0.28992 Eigenvalues --- 0.36857 0.37100 0.37230 0.37230 0.37231 Eigenvalues --- 0.37241 0.37349 0.37448 0.37699 0.40801 Eigenvalues --- 0.53861 0.577701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.47174320D-04. Quartic linear search produced a step of 0.46317. Iteration 1 RMS(Cart)= 0.04889836 RMS(Int)= 0.00152796 Iteration 2 RMS(Cart)= 0.00187368 RMS(Int)= 0.00044662 Iteration 3 RMS(Cart)= 0.00000904 RMS(Int)= 0.00044661 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05191 0.00070 -0.00047 0.00219 0.00172 2.05362 R2 2.05213 0.00065 0.00214 0.00162 0.00376 2.05590 R3 2.91952 -0.00208 -0.00194 -0.00690 -0.00902 2.91050 R4 2.86410 -0.00028 -0.00149 -0.00008 -0.00212 2.86197 R5 2.05043 0.00126 -0.00087 0.00407 0.00320 2.05363 R6 2.05181 0.00064 0.00090 0.00166 0.00256 2.05437 R7 2.86622 -0.00099 -0.00094 -0.00235 -0.00381 2.86241 R8 2.03459 0.00021 0.00006 0.00048 0.00055 2.03514 R9 2.48663 0.00071 -0.00046 0.00084 0.00007 2.48670 R10 2.03377 0.00052 0.00037 0.00150 0.00187 2.03564 R11 2.48639 0.00067 -0.00085 0.00025 -0.00097 2.48541 R12 2.02174 0.00180 -0.00125 0.00516 0.00407 2.02581 R13 2.02910 -0.00012 -0.00058 -0.00022 -0.00079 2.02830 R14 5.71947 0.00025 0.12861 0.06493 0.19437 5.91384 R15 2.02579 0.00001 -0.00040 -0.00028 -0.00068 2.02512 R16 2.02810 0.00015 0.00006 0.00045 0.00051 2.02861 A1 1.85499 -0.00038 -0.00145 -0.00422 -0.00581 1.84918 A2 1.90873 -0.00007 -0.00064 0.00184 0.00187 1.91060 A3 1.89756 0.00117 -0.00057 0.01104 0.01043 1.90799 A4 1.88337 0.00070 0.00251 -0.00386 -0.00136 1.88201 A5 1.87699 0.00018 -0.00193 -0.00635 -0.00745 1.86953 A6 2.03395 -0.00153 0.00180 0.00068 0.00117 2.03512 A7 1.88290 0.00069 0.00039 -0.00112 -0.00075 1.88216 A8 1.90486 0.00034 0.00099 0.00304 0.00436 1.90922 A9 2.03460 -0.00144 -0.00381 0.00177 -0.00258 2.03202 A10 1.85611 -0.00043 -0.00364 -0.00433 -0.00804 1.84807 A11 1.87744 0.00025 0.00293 -0.00291 0.00062 1.87805 A12 1.89980 0.00064 0.00299 0.00278 0.00551 1.90531 A13 1.99421 -0.00079 0.00188 -0.00617 -0.00410 1.99011 A14 2.21228 0.00090 -0.00282 0.00796 0.00432 2.21660 A15 2.07669 -0.00011 0.00097 -0.00166 -0.00050 2.07619 A16 1.99635 -0.00096 -0.00565 -0.00704 -0.01202 1.98433 A17 2.21169 0.00080 0.00409 0.00747 0.01015 2.22183 A18 2.07513 0.00016 0.00155 -0.00045 0.00179 2.07691 A19 2.13536 0.00025 -0.00227 0.00355 0.00050 2.13586 A20 2.11840 -0.00042 0.00116 -0.00376 -0.00227 2.11613 A21 2.02896 0.00019 0.00120 0.00056 0.00209 2.03105 A22 2.13026 0.00109 -0.00173 0.00775 0.00597 2.13624 A23 2.11455 0.00004 0.00095 -0.00007 0.00082 2.11538 A24 2.03809 -0.00111 0.00065 -0.00723 -0.00663 2.03146 D1 1.34513 -0.00036 -0.01903 -0.05479 -0.07388 1.27125 D2 -2.92826 -0.00033 -0.02259 -0.05892 -0.08150 -3.00976 D3 -0.76789 -0.00026 -0.02059 -0.05131 -0.07236 -0.84025 D4 -0.66562 -0.00026 -0.01834 -0.04868 -0.06726 -0.73288 D5 1.34418 -0.00022 -0.02190 -0.05281 -0.07488 1.26930 D6 -2.77863 -0.00016 -0.01990 -0.04520 -0.06574 -2.84437 D7 -2.77797 0.00000 -0.01898 -0.03783 -0.05726 -2.83523 D8 -0.76817 0.00003 -0.02254 -0.04196 -0.06488 -0.83305 D9 1.39220 0.00010 -0.02054 -0.03435 -0.05574 1.33646 D10 -1.11841 -0.00009 0.06855 0.03204 0.10027 -1.01813 D11 2.03060 0.00004 0.07346 0.03585 0.10870 2.13930 D12 0.88323 0.00015 0.06556 0.02936 0.09481 0.97804 D13 -2.25095 0.00028 0.07047 0.03318 0.10324 -2.14771 D14 2.99895 0.00018 0.06855 0.01986 0.08806 3.08702 D15 -0.13523 0.00031 0.07346 0.02367 0.09649 -0.03873 D16 2.99997 0.00007 0.01980 0.01432 0.03411 3.03409 D17 -0.14554 0.00045 0.01194 0.05216 0.06383 -0.08171 D18 0.88407 -0.00006 0.01956 0.01685 0.03635 0.92041 D19 -2.26145 0.00032 0.01170 0.05470 0.06606 -2.19538 D20 -1.12024 -0.00002 0.02079 0.02205 0.04265 -1.07759 D21 2.01743 0.00036 0.01293 0.05989 0.07237 2.08980 D22 -0.02134 0.00004 0.00170 -0.02371 -0.02190 -0.04323 D23 -3.13658 -0.00072 0.01307 -0.04440 -0.03121 3.11539 D24 3.11617 0.00044 -0.00649 0.01572 0.00912 3.12529 D25 0.00092 -0.00032 0.00488 -0.00496 -0.00020 0.00073 D26 -0.04623 0.00072 -0.00514 0.01489 0.00934 -0.03689 D27 3.12944 -0.00017 -0.00797 0.00209 -0.00577 3.12366 D28 3.10308 0.00086 -0.00004 0.01888 0.01822 3.12129 D29 -0.00444 -0.00003 -0.00288 0.00608 0.00310 -0.00134 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.183996 0.001800 NO RMS Displacement 0.048669 0.001200 NO Predicted change in Energy=-2.497139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329646 -0.109885 0.065331 2 1 0 -1.957961 0.435741 -0.797876 3 1 0 -3.414187 -0.036171 0.021323 4 6 0 -1.861367 0.589382 1.355239 5 1 0 -2.435501 1.505580 1.464508 6 1 0 -2.117986 -0.026747 2.213361 7 6 0 -0.393734 0.956993 1.428063 8 1 0 -0.129158 1.535196 2.297259 9 6 0 -1.976315 -1.575574 -0.078182 10 1 0 -2.371524 -2.030723 -0.970951 11 6 0 -1.277945 -2.312651 0.757768 12 1 0 -0.844451 -1.911545 1.652422 13 1 0 -1.098203 -3.353301 0.565982 14 6 0 0.539721 0.668175 0.546672 15 1 0 0.340956 0.084460 -0.329794 16 1 0 1.552576 0.997450 0.681161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086731 0.000000 3 H 1.087933 1.736197 0.000000 4 C 1.540170 2.160750 2.140537 0.000000 5 H 2.139773 2.547741 2.327575 1.086733 0.000000 6 H 2.160034 3.050746 2.546617 1.087125 1.734826 7 C 2.596733 2.770075 3.476842 1.514723 2.114495 8 H 3.539766 3.759412 4.294240 2.186895 2.452258 9 C 1.514491 2.136278 2.108824 2.599027 3.476241 10 H 2.182946 2.506878 2.459673 3.540674 4.294298 11 C 2.537267 3.230497 3.207529 3.019793 4.051951 12 H 2.823232 3.571220 3.575060 2.716076 3.774055 13 H 3.505260 4.117782 4.082130 4.092688 5.119027 14 C 3.011700 2.846094 4.050368 2.534800 3.224224 15 H 2.706660 2.372239 3.773451 2.818600 3.598308 16 H 4.083759 3.850576 5.115905 3.503698 4.095923 6 7 8 9 10 6 H 0.000000 7 C 2.134826 0.000000 8 H 2.530245 1.076950 0.000000 9 C 2.769495 3.344732 4.328001 0.000000 10 H 3.770947 4.312003 5.331527 1.077213 0.000000 11 C 2.837212 3.452781 4.300659 1.315224 2.064913 12 H 2.342863 2.912387 3.578754 2.094989 3.037802 13 H 3.849646 4.451752 5.275772 2.084787 2.394310 14 C 3.213125 1.315905 2.064868 3.428598 4.250009 15 H 3.539265 2.095506 3.037606 2.861602 3.498947 16 H 4.107266 2.085095 2.393569 4.432846 5.224736 11 12 13 14 15 11 C 0.000000 12 H 1.072011 0.000000 13 H 1.073332 1.823020 0.000000 14 C 3.497684 3.129468 4.342284 0.000000 15 H 3.090271 3.052606 3.832987 1.071645 0.000000 16 H 4.355971 3.892472 5.095971 1.073492 1.823075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570739 1.023110 -0.512038 2 1 0 -0.164905 0.959954 -1.518166 3 1 0 -1.069006 1.988286 -0.450686 4 6 0 0.583269 1.022422 0.507957 5 1 0 1.075274 1.989934 0.454669 6 1 0 0.176217 0.950542 1.513434 7 6 0 1.644949 -0.042178 0.323973 8 1 0 2.484748 0.056197 0.990966 9 6 0 -1.634580 -0.039883 -0.333233 10 1 0 -2.445481 0.036338 -1.038228 11 6 0 -1.665134 -0.992419 0.573164 12 1 0 -0.878807 -1.129238 1.288831 13 1 0 -2.480281 -1.689011 0.621494 14 6 0 1.643940 -1.017299 -0.559624 15 1 0 0.830876 -1.175082 -1.239664 16 1 0 2.461137 -1.710443 -0.623840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3002557 2.6011625 2.1565817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7423252043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687669288 A.U. after 12 cycles Convg = 0.9711D-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 -0.000920893 0.000019734 0.000723959 2 1 0.000391888 -0.000244610 0.000248272 3 1 0.000050129 0.000078713 -0.000055667 4 6 -0.000074843 -0.001182137 0.000188344 5 1 0.000336815 0.000737561 -0.000010471 6 1 0.000044182 0.000007500 -0.000237159 7 6 -0.000394754 0.000849774 -0.000552190 8 1 0.000178516 -0.000302586 0.000284016 9 6 -0.000107489 0.000586877 -0.001567437 10 1 0.000103952 -0.000446790 0.000132054 11 6 0.000287178 0.000298549 0.000658289 12 1 0.000153561 -0.000251193 0.000143322 13 1 -0.000115900 -0.000138702 0.000092804 14 6 -0.000187729 0.000104676 0.000201169 15 1 0.000180022 0.000025918 -0.000288483 16 1 0.000075367 -0.000143284 0.000039178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567437 RMS 0.000438405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000832359 RMS 0.000269102 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 9.46D-01 RLast= 3.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00229 0.00626 0.01206 0.01545 Eigenvalues --- 0.02623 0.02951 0.03335 0.03672 0.04050 Eigenvalues --- 0.04980 0.05186 0.05473 0.08339 0.09945 Eigenvalues --- 0.10014 0.13617 0.14846 0.15778 0.15958 Eigenvalues --- 0.16023 0.16113 0.16656 0.19667 0.22007 Eigenvalues --- 0.22052 0.25461 0.28049 0.28214 0.28856 Eigenvalues --- 0.36704 0.37076 0.37230 0.37231 0.37234 Eigenvalues --- 0.37259 0.37372 0.37440 0.37645 0.40371 Eigenvalues --- 0.53844 0.574831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.44937427D-05. Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.02802715 RMS(Int)= 0.00057273 Iteration 2 RMS(Cart)= 0.00071214 RMS(Int)= 0.00002067 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 -0.00019 0.00000 -0.00076 -0.00076 2.05286 R2 2.05590 -0.00004 0.00000 0.00001 0.00001 2.05591 R3 2.91050 -0.00022 0.00000 -0.00303 -0.00304 2.90746 R4 2.86197 0.00010 0.00000 -0.00025 -0.00027 2.86170 R5 2.05363 0.00044 0.00000 0.00136 0.00136 2.05499 R6 2.05437 -0.00020 0.00000 -0.00070 -0.00070 2.05367 R7 2.86241 -0.00001 0.00000 0.00014 0.00011 2.86253 R8 2.03514 0.00011 0.00000 0.00016 0.00016 2.03530 R9 2.48670 0.00009 0.00000 0.00152 0.00151 2.48821 R10 2.03564 0.00004 0.00000 0.00017 0.00017 2.03581 R11 2.48541 0.00081 0.00000 0.00182 0.00181 2.48722 R12 2.02581 0.00008 0.00000 -0.00057 -0.00056 2.02525 R13 2.02830 0.00010 0.00000 -0.00007 -0.00007 2.02823 R14 5.91384 -0.00003 -0.00004 0.02616 0.02616 5.94000 R15 2.02512 0.00019 0.00000 0.00076 0.00076 2.02588 R16 2.02861 0.00003 0.00000 0.00021 0.00021 2.02882 A1 1.84918 0.00006 0.00000 0.00162 0.00162 1.85080 A2 1.91060 -0.00005 0.00000 -0.00138 -0.00136 1.90924 A3 1.90799 0.00002 0.00000 -0.00081 -0.00083 1.90716 A4 1.88201 0.00024 0.00000 0.00324 0.00324 1.88525 A5 1.86953 0.00019 0.00000 0.00237 0.00242 1.87195 A6 2.03512 -0.00041 0.00000 -0.00432 -0.00438 2.03074 A7 1.88216 0.00051 0.00000 0.00273 0.00272 1.88487 A8 1.90922 -0.00029 0.00000 0.00075 0.00077 1.90999 A9 2.03202 0.00002 0.00000 -0.00356 -0.00358 2.02844 A10 1.84807 0.00013 0.00000 0.00118 0.00118 1.84925 A11 1.87805 -0.00060 0.00000 -0.00270 -0.00267 1.87538 A12 1.90531 0.00024 0.00000 0.00196 0.00195 1.90726 A13 1.99011 -0.00006 0.00000 0.00024 0.00024 1.99035 A14 2.21660 0.00027 0.00000 0.00050 0.00045 2.21706 A15 2.07619 -0.00021 0.00000 -0.00049 -0.00050 2.07570 A16 1.98433 0.00083 0.00000 0.00353 0.00355 1.98789 A17 2.22183 -0.00072 0.00000 -0.00301 -0.00308 2.21875 A18 2.07691 -0.00012 0.00000 -0.00065 -0.00063 2.07629 A19 2.13586 0.00043 0.00000 0.00280 0.00277 2.13863 A20 2.11613 -0.00019 0.00000 -0.00181 -0.00179 2.11434 A21 2.03105 -0.00024 0.00000 -0.00101 -0.00100 2.03005 A22 2.13624 0.00031 0.00000 0.00151 0.00151 2.13774 A23 2.11538 -0.00010 0.00000 -0.00026 -0.00026 2.11512 A24 2.03146 -0.00020 0.00000 -0.00132 -0.00132 2.03013 D1 1.27125 0.00001 0.00001 -0.01011 -0.01011 1.26114 D2 -3.00976 0.00029 0.00002 -0.00687 -0.00686 -3.01662 D3 -0.84025 0.00038 0.00001 -0.00630 -0.00631 -0.84656 D4 -0.73288 -0.00017 0.00001 -0.01305 -0.01305 -0.74593 D5 1.26930 0.00011 0.00001 -0.00981 -0.00981 1.25950 D6 -2.84437 0.00021 0.00001 -0.00924 -0.00926 -2.85363 D7 -2.83523 -0.00033 0.00001 -0.01576 -0.01576 -2.85099 D8 -0.83305 -0.00005 0.00001 -0.01252 -0.01251 -0.84557 D9 1.33646 0.00005 0.00001 -0.01194 -0.01197 1.32450 D10 -1.01813 -0.00023 -0.00002 -0.00986 -0.00989 -1.02803 D11 2.13930 -0.00006 -0.00002 -0.00073 -0.00077 2.13853 D12 0.97804 -0.00004 -0.00002 -0.00712 -0.00715 0.97089 D13 -2.14771 0.00013 -0.00002 0.00201 0.00197 -2.14574 D14 3.08702 0.00014 -0.00002 -0.00393 -0.00397 3.08304 D15 -0.03873 0.00031 -0.00002 0.00519 0.00514 -0.03359 D16 3.03409 0.00041 -0.00001 0.06405 0.06404 3.09813 D17 -0.08171 0.00022 -0.00001 0.05236 0.05234 -0.02937 D18 0.92041 0.00020 -0.00001 0.06497 0.06495 0.98537 D19 -2.19538 0.00001 -0.00001 0.05328 0.05325 -2.14214 D20 -1.07759 0.00024 -0.00001 0.06401 0.06399 -1.01360 D21 2.08980 0.00005 -0.00001 0.05232 0.05228 2.14209 D22 -0.04323 0.00021 0.00000 0.00226 0.00227 -0.04096 D23 3.11539 0.00023 0.00001 0.00709 0.00710 3.12249 D24 3.12529 0.00001 0.00000 -0.00995 -0.00995 3.11533 D25 0.00073 0.00003 0.00000 -0.00512 -0.00512 -0.00440 D26 -0.03689 -0.00007 0.00000 -0.00778 -0.00779 -0.04468 D27 3.12366 -0.00024 0.00000 -0.00625 -0.00624 3.11743 D28 3.12129 0.00011 0.00000 0.00174 0.00171 3.12300 D29 -0.00134 -0.00007 0.00000 0.00327 0.00326 0.00192 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.134009 0.001800 NO RMS Displacement 0.028040 0.001200 NO Predicted change in Energy=-4.823368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327855 -0.110627 0.061527 2 1 0 -1.947926 0.432400 -0.799216 3 1 0 -3.411998 -0.036299 0.009340 4 6 0 -1.864508 0.588117 1.351581 5 1 0 -2.426566 1.513528 1.452888 6 1 0 -2.134921 -0.021107 2.209929 7 6 0 -0.393130 0.939238 1.431139 8 1 0 -0.115326 1.464281 2.329558 9 6 0 -1.971006 -1.576017 -0.074633 10 1 0 -2.362962 -2.039777 -0.964508 11 6 0 -1.278585 -2.307087 0.772964 12 1 0 -0.848606 -1.901203 1.666803 13 1 0 -1.099613 -3.349367 0.589710 14 6 0 0.532882 0.683578 0.530671 15 1 0 0.324652 0.144572 -0.372324 16 1 0 1.550742 0.992151 0.676859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086326 0.000000 3 H 1.087940 1.736937 0.000000 4 C 1.538562 2.158040 2.141549 0.000000 5 H 2.140913 2.543602 2.335995 1.087454 0.000000 6 H 2.158904 3.048867 2.544356 1.086755 1.735878 7 C 2.592530 2.765639 3.476600 1.514784 2.113088 8 H 3.538303 3.769938 4.301535 2.187177 2.472408 9 C 1.514347 2.135250 2.110507 2.594013 3.476513 10 H 2.185314 2.512217 2.462271 3.538157 4.298119 11 C 2.536050 3.228708 3.207967 3.010035 4.046883 12 H 2.823341 3.568678 3.577154 2.707053 3.767772 13 H 3.503854 4.117100 4.081712 4.082805 5.114062 14 C 3.005774 2.825968 4.043772 2.535841 3.208993 15 H 2.699841 2.330169 3.760443 2.821525 3.574162 16 H 4.079003 3.838332 5.111955 3.504630 4.085711 6 7 8 9 10 6 H 0.000000 7 C 2.136027 0.000000 8 H 2.509871 1.077034 0.000000 9 C 2.768363 3.329197 4.297336 0.000000 10 H 3.768830 4.300453 5.308593 1.077302 0.000000 11 C 2.832646 3.428681 4.242568 1.316181 2.065463 12 H 2.341869 2.886365 3.507624 2.097172 3.039125 13 H 3.843733 4.427105 5.212207 2.084574 2.393047 14 C 3.230118 1.316702 2.065349 3.426604 4.247132 15 H 3.570010 2.097423 3.038977 2.884283 3.513592 16 H 4.118386 2.085756 2.393764 4.423001 5.215722 11 12 13 14 15 11 C 0.000000 12 H 1.071715 0.000000 13 H 1.073294 1.822173 0.000000 14 C 3.504882 3.143310 4.351226 0.000000 15 H 3.145264 3.117654 3.893796 1.072048 0.000000 16 H 4.347333 3.886947 5.087313 1.073605 1.822765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571671 1.021702 -0.513324 2 1 0 -0.157933 0.956418 -1.515652 3 1 0 -1.074449 1.984893 -0.457736 4 6 0 0.574321 1.023148 0.513260 5 1 0 1.075409 1.986575 0.456036 6 1 0 0.161180 0.960443 1.516466 7 6 0 1.630093 -0.049065 0.339266 8 1 0 2.436958 0.010232 1.050220 9 6 0 -1.629373 -0.047862 -0.338548 10 1 0 -2.441615 0.022397 -1.042754 11 6 0 -1.656760 -0.996500 0.573411 12 1 0 -0.871706 -1.129192 1.290808 13 1 0 -2.469626 -1.695614 0.622877 14 6 0 1.654780 -0.996674 -0.574589 15 1 0 0.870561 -1.122768 -1.294581 16 1 0 2.462882 -1.701868 -0.622546 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2897248 2.6052629 2.1713424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8759065828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687705742 A.U. after 10 cycles Convg = 0.9743D-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 -0.000642083 -0.000113302 0.000176581 2 1 -0.000002984 -0.000049723 -0.000149097 3 1 0.000180026 0.000081778 -0.000019692 4 6 0.000036822 0.000114466 -0.000000747 5 1 0.000133245 0.000262643 -0.000017672 6 1 0.000267206 -0.000007060 -0.000149363 7 6 0.000778259 -0.000572287 -0.000254581 8 1 0.000044094 0.000312351 -0.000124561 9 6 -0.000195303 -0.000438446 0.000133817 10 1 0.000305126 -0.000152392 0.000072734 11 6 -0.000207237 0.000413937 -0.000705390 12 1 0.000016667 -0.000024870 0.000161127 13 1 0.000008855 -0.000209111 0.000063610 14 6 -0.000803992 0.000079400 0.000889057 15 1 0.000159811 0.000259605 -0.000023486 16 1 -0.000078513 0.000043010 -0.000052337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889057 RMS 0.000307294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001193290 RMS 0.000264111 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 7.56D-01 RLast= 1.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00120 0.00247 0.00685 0.01247 0.01664 Eigenvalues --- 0.02633 0.02966 0.03368 0.03720 0.04038 Eigenvalues --- 0.05001 0.05187 0.05419 0.08418 0.09896 Eigenvalues --- 0.09923 0.13480 0.14871 0.15693 0.16000 Eigenvalues --- 0.16026 0.16078 0.16503 0.19361 0.21709 Eigenvalues --- 0.22130 0.26227 0.28203 0.28460 0.30750 Eigenvalues --- 0.36813 0.37062 0.37230 0.37231 0.37235 Eigenvalues --- 0.37246 0.37354 0.37374 0.37850 0.40308 Eigenvalues --- 0.54449 0.596441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.21843364D-05. Quartic linear search produced a step of -0.18520. Iteration 1 RMS(Cart)= 0.00805829 RMS(Int)= 0.00003475 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05286 0.00009 0.00014 0.00013 0.00027 2.05313 R2 2.05591 -0.00017 0.00000 -0.00010 -0.00011 2.05580 R3 2.90746 0.00058 0.00056 0.00121 0.00177 2.90923 R4 2.86170 0.00031 0.00005 0.00079 0.00084 2.86254 R5 2.05499 0.00015 -0.00025 0.00115 0.00089 2.05589 R6 2.05367 -0.00018 0.00013 -0.00041 -0.00028 2.05339 R7 2.86253 0.00007 -0.00002 -0.00007 -0.00010 2.86243 R8 2.03530 0.00006 -0.00003 0.00029 0.00026 2.03556 R9 2.48821 -0.00119 -0.00028 -0.00221 -0.00249 2.48572 R10 2.03581 -0.00011 -0.00003 -0.00007 -0.00011 2.03570 R11 2.48722 -0.00057 -0.00033 -0.00089 -0.00122 2.48600 R12 2.02525 0.00016 0.00010 0.00030 0.00040 2.02565 R13 2.02823 0.00019 0.00001 0.00046 0.00047 2.02870 R14 5.94000 0.00014 -0.00484 0.02367 0.01883 5.95883 R15 2.02588 -0.00014 -0.00014 -0.00003 -0.00017 2.02570 R16 2.02882 -0.00007 -0.00004 0.00004 0.00000 2.02882 A1 1.85080 -0.00001 -0.00030 0.00022 -0.00008 1.85072 A2 1.90924 0.00007 0.00025 -0.00083 -0.00057 1.90867 A3 1.90716 -0.00022 0.00015 -0.00327 -0.00311 1.90405 A4 1.88525 -0.00013 -0.00060 0.00062 0.00002 1.88527 A5 1.87195 0.00006 -0.00045 0.00201 0.00157 1.87352 A6 2.03074 0.00021 0.00081 0.00130 0.00210 2.03283 A7 1.88487 -0.00017 -0.00050 0.00029 -0.00021 1.88466 A8 1.90999 -0.00024 -0.00014 -0.00103 -0.00117 1.90882 A9 2.02844 0.00102 0.00066 0.00492 0.00558 2.03402 A10 1.84925 0.00022 -0.00022 0.00170 0.00148 1.85073 A11 1.87538 -0.00040 0.00050 -0.00343 -0.00294 1.87244 A12 1.90726 -0.00047 -0.00036 -0.00265 -0.00302 1.90425 A13 1.99035 -0.00005 -0.00004 -0.00093 -0.00097 1.98938 A14 2.21706 0.00030 -0.00008 0.00252 0.00243 2.21949 A15 2.07570 -0.00025 0.00009 -0.00163 -0.00154 2.07416 A16 1.98789 0.00036 -0.00066 0.00242 0.00176 1.98965 A17 2.21875 -0.00016 0.00057 -0.00087 -0.00031 2.21844 A18 2.07629 -0.00020 0.00012 -0.00148 -0.00136 2.07493 A19 2.13863 -0.00008 -0.00051 0.00066 0.00014 2.13877 A20 2.11434 0.00011 0.00033 0.00014 0.00047 2.11481 A21 2.03005 -0.00003 0.00018 -0.00071 -0.00053 2.02952 A22 2.13774 0.00024 -0.00028 0.00220 0.00192 2.13967 A23 2.11512 -0.00011 0.00005 -0.00051 -0.00046 2.11465 A24 2.03013 -0.00013 0.00025 -0.00169 -0.00144 2.02869 D1 1.26114 -0.00003 0.00187 -0.01359 -0.01172 1.24943 D2 -3.01662 0.00001 0.00127 -0.01196 -0.01069 -3.02730 D3 -0.84656 -0.00005 0.00117 -0.01265 -0.01148 -0.85804 D4 -0.74593 0.00001 0.00242 -0.01375 -0.01133 -0.75726 D5 1.25950 0.00005 0.00182 -0.01212 -0.01031 1.24919 D6 -2.85363 -0.00001 0.00171 -0.01281 -0.01110 -2.86473 D7 -2.85099 -0.00011 0.00292 -0.01772 -0.01481 -2.86580 D8 -0.84557 -0.00006 0.00232 -0.01609 -0.01378 -0.85934 D9 1.32450 -0.00013 0.00222 -0.01678 -0.01457 1.30992 D10 -1.02803 0.00009 0.00183 0.01690 0.01873 -1.00930 D11 2.13853 -0.00004 0.00014 0.01383 0.01396 2.15249 D12 0.97089 0.00000 0.00132 0.01658 0.01790 0.98879 D13 -2.14574 -0.00013 -0.00037 0.01351 0.01314 -2.13260 D14 3.08304 0.00001 0.00074 0.01978 0.02052 3.10356 D15 -0.03359 -0.00011 -0.00095 0.01671 0.01576 -0.01783 D16 3.09813 -0.00008 -0.01186 0.01304 0.00118 3.09931 D17 -0.02937 0.00006 -0.00969 0.01649 0.00680 -0.02258 D18 0.98537 -0.00022 -0.01203 0.01202 0.00000 0.98536 D19 -2.14214 -0.00007 -0.00986 0.01548 0.00562 -2.13652 D20 -1.01360 -0.00003 -0.01185 0.01318 0.00132 -1.01228 D21 2.14209 0.00012 -0.00968 0.01663 0.00694 2.14903 D22 -0.04096 0.00010 -0.00042 -0.00194 -0.00235 -0.04332 D23 3.12249 -0.00014 -0.00132 -0.00184 -0.00315 3.11934 D24 3.11533 0.00025 0.00184 0.00166 0.00350 3.11883 D25 -0.00440 0.00001 0.00095 0.00176 0.00271 -0.00169 D26 -0.04468 0.00005 0.00144 0.00438 0.00581 -0.03886 D27 3.11743 0.00001 0.00116 -0.00150 -0.00035 3.11708 D28 3.12300 -0.00009 -0.00032 0.00112 0.00080 3.12380 D29 0.00192 -0.00013 -0.00060 -0.00476 -0.00536 -0.00344 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.029848 0.001800 NO RMS Displacement 0.008060 0.001200 NO Predicted change in Energy=-1.315248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334552 -0.113095 0.064260 2 1 0 -1.963720 0.430177 -0.800466 3 1 0 -3.419304 -0.043034 0.020726 4 6 0 -1.863124 0.590687 1.349757 5 1 0 -2.419993 1.520181 1.447350 6 1 0 -2.133968 -0.013439 2.211376 7 6 0 -0.390851 0.937537 1.430511 8 1 0 -0.113835 1.464784 2.328048 9 6 0 -1.970537 -1.576736 -0.076598 10 1 0 -2.351301 -2.038685 -0.972188 11 6 0 -1.279461 -2.307846 0.771057 12 1 0 -0.860115 -1.904973 1.671541 13 1 0 -1.094835 -3.348891 0.584958 14 6 0 0.536009 0.682831 0.532571 15 1 0 0.331524 0.144877 -0.371797 16 1 0 1.553336 0.992007 0.681179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086468 0.000000 3 H 1.087884 1.736954 0.000000 4 C 1.539498 2.158550 2.142340 0.000000 5 H 2.141922 2.539482 2.340411 1.087928 0.000000 6 H 2.158766 3.049094 2.540062 1.086607 1.737106 7 C 2.597776 2.776435 3.481457 1.514732 2.111202 8 H 3.542036 3.778901 4.303879 2.186575 2.469223 9 C 1.514791 2.133479 2.112022 2.596873 3.480708 10 H 2.186870 2.504992 2.471665 3.541658 4.303999 11 C 2.535687 3.230273 3.204886 3.012814 4.051170 12 H 2.822790 3.575149 3.569518 2.708855 3.770300 13 H 3.504054 4.117732 4.080466 4.086008 5.119339 14 C 3.015449 2.844199 4.053809 2.536162 3.205608 15 H 2.713790 2.352297 3.775989 2.824707 3.573737 16 H 4.088705 3.857539 5.121978 3.504319 4.080849 6 7 8 9 10 6 H 0.000000 7 C 2.133674 0.000000 8 H 2.505932 1.077173 0.000000 9 C 2.775866 3.329918 4.298897 0.000000 10 H 3.779409 4.298165 5.307740 1.077246 0.000000 11 C 2.840599 3.428850 4.244483 1.315533 2.064023 12 H 2.343507 2.891050 3.513289 2.096847 3.038226 13 H 3.853605 4.425383 5.212695 2.084477 2.391663 14 C 3.229854 1.315386 2.063368 3.429214 4.243525 15 H 3.574423 2.097248 3.038036 2.889737 3.510835 16 H 4.116872 2.084305 2.390639 4.426099 5.211996 11 12 13 14 15 11 C 0.000000 12 H 1.071928 0.000000 13 H 1.073543 1.822266 0.000000 14 C 3.506701 3.153276 4.349388 0.000000 15 H 3.149164 3.130035 3.893108 1.071956 0.000000 16 H 4.349925 3.898469 5.085810 1.073605 1.821870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577846 1.025143 -0.509683 2 1 0 -0.170242 0.967405 -1.515136 3 1 0 -1.083519 1.986191 -0.445086 4 6 0 0.575966 1.024703 0.509519 5 1 0 1.080630 1.986401 0.445970 6 1 0 0.168494 0.965351 1.515082 7 6 0 1.630424 -0.049078 0.337687 8 1 0 2.438915 0.013776 1.046696 9 6 0 -1.630017 -0.051141 -0.338977 10 1 0 -2.437212 0.008587 -1.049842 11 6 0 -1.656041 -0.997927 0.574010 12 1 0 -0.876392 -1.121191 1.299256 13 1 0 -2.464714 -1.702438 0.620993 14 6 0 1.657669 -0.997568 -0.573281 15 1 0 0.875498 -1.128085 -1.294574 16 1 0 2.467613 -1.700795 -0.619011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2832448 2.6031095 2.1666427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7849026685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687710069 A.U. after 9 cycles Convg = 0.9499D-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 0.000312190 0.000180970 -0.000204328 2 1 0.000003055 0.000089515 -0.000064558 3 1 0.000167361 0.000061148 0.000060631 4 6 -0.000246160 -0.000117293 0.000265563 5 1 -0.000029479 -0.000219488 -0.000012307 6 1 -0.000050926 0.000043110 0.000000457 7 6 -0.000266470 0.000069265 0.000208960 8 1 -0.000115473 0.000096886 -0.000024468 9 6 -0.000186100 0.000148210 -0.000169223 10 1 -0.000022757 0.000051137 0.000067867 11 6 -0.000120171 -0.000237796 0.000364477 12 1 0.000111352 -0.000035689 -0.000037191 13 1 0.000108495 0.000007050 -0.000009221 14 6 0.000454333 -0.000313628 -0.000358785 15 1 -0.000098590 0.000135773 -0.000056411 16 1 -0.000020661 0.000040830 -0.000031463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454333 RMS 0.000167866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000565633 RMS 0.000141982 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 3.29D-01 RLast= 6.13D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00244 0.00720 0.01242 0.01649 Eigenvalues --- 0.02627 0.02956 0.03345 0.03685 0.04808 Eigenvalues --- 0.05100 0.05223 0.05458 0.08474 0.09861 Eigenvalues --- 0.10061 0.13362 0.14876 0.15487 0.15986 Eigenvalues --- 0.16050 0.16080 0.16428 0.19340 0.21942 Eigenvalues --- 0.22342 0.26560 0.28189 0.28486 0.31601 Eigenvalues --- 0.36925 0.36967 0.37159 0.37230 0.37235 Eigenvalues --- 0.37260 0.37310 0.37465 0.37775 0.40196 Eigenvalues --- 0.54595 0.622791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.44508608D-06. Quartic linear search produced a step of -0.40149. Iteration 1 RMS(Cart)= 0.00521963 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05313 0.00010 -0.00011 0.00023 0.00012 2.05325 R2 2.05580 -0.00017 0.00004 -0.00038 -0.00033 2.05547 R3 2.90923 -0.00024 -0.00071 0.00003 -0.00068 2.90855 R4 2.86254 0.00002 -0.00034 0.00026 -0.00007 2.86247 R5 2.05589 -0.00017 -0.00036 -0.00001 -0.00037 2.05552 R6 2.05339 -0.00001 0.00011 -0.00018 -0.00007 2.05332 R7 2.86243 -0.00006 0.00004 -0.00013 -0.00009 2.86234 R8 2.03556 0.00000 -0.00011 0.00009 -0.00002 2.03555 R9 2.48572 0.00057 0.00100 -0.00024 0.00076 2.48647 R10 2.03570 -0.00007 0.00004 -0.00020 -0.00016 2.03554 R11 2.48600 0.00040 0.00049 0.00006 0.00055 2.48655 R12 2.02565 0.00000 -0.00016 0.00025 0.00009 2.02574 R13 2.02870 0.00001 -0.00019 0.00023 0.00004 2.02874 R14 5.95883 0.00000 -0.00756 0.00214 -0.00542 5.95341 R15 2.02570 0.00000 0.00007 -0.00004 0.00003 2.02573 R16 2.02882 -0.00001 0.00000 -0.00005 -0.00005 2.02877 A1 1.85072 -0.00002 0.00003 -0.00038 -0.00035 1.85037 A2 1.90867 0.00004 0.00023 0.00052 0.00075 1.90942 A3 1.90405 0.00015 0.00125 0.00043 0.00168 1.90573 A4 1.88527 -0.00005 -0.00001 -0.00024 -0.00024 1.88503 A5 1.87352 0.00002 -0.00063 0.00046 -0.00017 1.87335 A6 2.03283 -0.00014 -0.00084 -0.00079 -0.00163 2.03120 A7 1.88466 0.00007 0.00008 0.00016 0.00025 1.88491 A8 1.90882 0.00015 0.00047 0.00032 0.00079 1.90961 A9 2.03402 -0.00053 -0.00224 -0.00038 -0.00262 2.03140 A10 1.85073 -0.00010 -0.00059 0.00027 -0.00032 1.85041 A11 1.87244 0.00017 0.00118 -0.00068 0.00050 1.87294 A12 1.90425 0.00026 0.00121 0.00033 0.00155 1.90579 A13 1.98938 0.00000 0.00039 -0.00017 0.00023 1.98960 A14 2.21949 -0.00019 -0.00098 -0.00001 -0.00099 2.21850 A15 2.07416 0.00019 0.00062 0.00011 0.00073 2.07489 A16 1.98965 -0.00007 -0.00071 0.00086 0.00016 1.98981 A17 2.21844 0.00006 0.00013 -0.00048 -0.00035 2.21808 A18 2.07493 0.00001 0.00055 -0.00033 0.00021 2.07514 A19 2.13877 0.00005 -0.00006 0.00021 0.00016 2.13892 A20 2.11481 0.00002 -0.00019 0.00030 0.00011 2.11492 A21 2.02952 -0.00007 0.00021 -0.00051 -0.00030 2.02922 A22 2.13967 -0.00009 -0.00077 0.00041 -0.00037 2.13930 A23 2.11465 0.00005 0.00019 -0.00002 0.00016 2.11481 A24 2.02869 0.00004 0.00058 -0.00033 0.00025 2.02894 D1 1.24943 -0.00001 0.00470 0.00347 0.00817 1.25760 D2 -3.02730 -0.00001 0.00429 0.00405 0.00834 -3.01896 D3 -0.85804 0.00006 0.00461 0.00449 0.00910 -0.84894 D4 -0.75726 0.00002 0.00455 0.00377 0.00832 -0.74894 D5 1.24919 0.00002 0.00414 0.00435 0.00849 1.25768 D6 -2.86473 0.00009 0.00446 0.00479 0.00925 -2.85548 D7 -2.86580 0.00012 0.00594 0.00389 0.00983 -2.85597 D8 -0.85934 0.00012 0.00553 0.00447 0.01000 -0.84934 D9 1.30992 0.00019 0.00585 0.00491 0.01076 1.32068 D10 -1.00930 -0.00001 -0.00752 -0.00120 -0.00872 -1.01802 D11 2.15249 0.00002 -0.00561 -0.00415 -0.00976 2.14274 D12 0.98879 0.00005 -0.00719 -0.00119 -0.00837 0.98042 D13 -2.13260 0.00009 -0.00527 -0.00414 -0.00941 -2.14201 D14 3.10356 -0.00009 -0.00824 -0.00167 -0.00991 3.09366 D15 -0.01783 -0.00006 -0.00633 -0.00462 -0.01094 -0.02877 D16 3.09931 -0.00006 -0.00047 -0.00528 -0.00575 3.09355 D17 -0.02258 0.00000 -0.00273 -0.00106 -0.00379 -0.02636 D18 0.98536 0.00006 0.00000 -0.00472 -0.00472 0.98065 D19 -2.13652 0.00012 -0.00226 -0.00049 -0.00275 -2.13927 D20 -1.01228 -0.00004 -0.00053 -0.00485 -0.00538 -1.01765 D21 2.14903 0.00002 -0.00279 -0.00063 -0.00341 2.14561 D22 -0.04332 0.00010 0.00095 0.00105 0.00200 -0.04132 D23 3.11934 -0.00008 0.00126 -0.00221 -0.00095 3.11840 D24 3.11883 0.00017 -0.00141 0.00546 0.00406 3.12289 D25 -0.00169 -0.00001 -0.00109 0.00220 0.00111 -0.00058 D26 -0.03886 -0.00011 -0.00233 0.00118 -0.00115 -0.04002 D27 3.11708 0.00007 0.00014 0.00162 0.00176 3.11884 D28 3.12380 -0.00007 -0.00032 -0.00191 -0.00223 3.12157 D29 -0.00344 0.00010 0.00215 -0.00147 0.00068 -0.00276 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.019560 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-5.675702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330640 -0.112038 0.062520 2 1 0 -1.953369 0.430346 -0.800055 3 1 0 -3.414659 -0.037086 0.013608 4 6 0 -1.863054 0.587815 1.351129 5 1 0 -2.422267 1.515353 1.451710 6 1 0 -2.133068 -0.019833 2.210482 7 6 0 -0.391526 0.937742 1.431281 8 1 0 -0.115377 1.467266 2.327734 9 6 0 -1.972881 -1.577472 -0.075280 10 1 0 -2.358243 -2.040586 -0.968196 11 6 0 -1.280863 -2.308402 0.772215 12 1 0 -0.855365 -1.903919 1.669141 13 1 0 -1.099423 -3.350405 0.588236 14 6 0 0.534892 0.684327 0.531936 15 1 0 0.329384 0.147367 -0.372810 16 1 0 1.551736 0.995902 0.678636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086531 0.000000 3 H 1.087707 1.736636 0.000000 4 C 1.539137 2.158829 2.141715 0.000000 5 H 2.141645 2.543138 2.337316 1.087732 0.000000 6 H 2.158999 3.049309 2.543429 1.086569 1.736711 7 C 2.595324 2.770499 3.478422 1.514684 2.111388 8 H 3.540168 3.773127 4.301572 2.186680 2.468090 9 C 1.514753 2.134716 2.111732 2.595221 3.478392 10 H 2.186878 2.509522 2.468596 3.540194 4.301714 11 C 2.535688 3.228783 3.207405 3.010343 4.047915 12 H 2.822854 3.570901 3.574331 2.706530 3.767476 13 H 3.504182 4.117117 4.082719 4.083468 5.115769 14 C 3.010951 2.833752 4.048216 2.535851 3.206459 15 H 2.707865 2.339567 3.768448 2.823605 3.573771 16 H 4.084113 3.846056 5.116093 3.504223 4.081687 6 7 8 9 10 6 H 0.000000 7 C 2.134730 0.000000 8 H 2.509241 1.077165 0.000000 9 C 2.770669 3.331173 4.300608 0.000000 10 H 3.773346 4.300686 5.310239 1.077161 0.000000 11 C 2.834152 3.429685 4.246607 1.315825 2.064341 12 H 2.339947 2.889076 3.513719 2.097240 3.038563 13 H 3.846142 4.427193 5.215760 2.084820 2.392224 14 C 3.229764 1.315785 2.064155 3.431235 4.248033 15 H 3.572818 2.097414 3.038567 2.892061 3.516385 16 H 4.117773 2.084736 2.391856 4.428721 5.217304 11 12 13 14 15 11 C 0.000000 12 H 1.071975 0.000000 13 H 1.073563 1.822152 0.000000 14 C 3.508722 3.150408 4.353529 0.000000 15 H 3.151949 3.127454 3.898655 1.071973 0.000000 16 H 4.353252 3.896691 5.091876 1.073579 1.822004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574681 1.022669 0.512175 2 1 0 0.163184 0.959565 1.515787 3 1 0 1.077228 1.985554 0.453818 4 6 0 -0.573957 1.022683 -0.512312 5 1 0 -1.076851 1.985379 -0.453368 6 1 0 -0.162616 0.960192 -1.516068 7 6 0 -1.630319 -0.048988 -0.339430 8 1 0 -2.439405 0.015159 -1.047632 9 6 0 1.631062 -0.049015 0.338880 10 1 0 2.440276 0.014706 1.046968 11 6 0 1.657420 -0.997073 -0.573200 12 1 0 0.874851 -1.125452 -1.294474 13 1 0 2.468126 -1.699167 -0.621743 14 6 0 -1.658560 -0.995913 0.573711 15 1 0 -0.877131 -1.124445 1.296188 16 1 0 -2.469620 -1.697669 0.621585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910304 2.6009894 2.1680532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8141171869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687715598 A.U. after 14 cycles Convg = 0.3875D-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 -0.000107784 -0.000036615 -0.000008735 2 1 0.000017167 -0.000030066 0.000000219 3 1 0.000032562 0.000005943 0.000018817 4 6 -0.000064647 0.000116340 0.000038481 5 1 -0.000007382 -0.000047708 -0.000005541 6 1 0.000036855 0.000003921 -0.000039828 7 6 0.000013566 0.000117802 0.000031869 8 1 0.000014630 -0.000046676 0.000010448 9 6 0.000104827 0.000009908 -0.000088662 10 1 -0.000034995 -0.000017691 0.000043971 11 6 -0.000085875 -0.000037371 0.000032079 12 1 -0.000006413 -0.000046402 -0.000030529 13 1 0.000019671 0.000005765 -0.000004479 14 6 0.000081803 -0.000024766 -0.000023239 15 1 -0.000001280 0.000008374 0.000035721 16 1 -0.000012706 0.000019243 -0.000010590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117802 RMS 0.000046413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131842 RMS 0.000039354 Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Trust test= 9.74D-01 RLast= 3.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00252 0.00691 0.01249 0.01849 Eigenvalues --- 0.02625 0.02983 0.03449 0.03696 0.04829 Eigenvalues --- 0.05121 0.05215 0.05460 0.08477 0.09879 Eigenvalues --- 0.10010 0.13299 0.14821 0.15498 0.15973 Eigenvalues --- 0.16064 0.16090 0.16471 0.19420 0.21941 Eigenvalues --- 0.22395 0.26674 0.28153 0.28635 0.32417 Eigenvalues --- 0.36520 0.37047 0.37150 0.37231 0.37235 Eigenvalues --- 0.37247 0.37315 0.37467 0.37783 0.41324 Eigenvalues --- 0.54527 0.623981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.10792034D-07. Quartic linear search produced a step of -0.03185. Iteration 1 RMS(Cart)= 0.00135183 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05325 -0.00001 0.00000 0.00005 0.00004 2.05329 R2 2.05547 -0.00003 0.00001 -0.00012 -0.00011 2.05536 R3 2.90855 0.00010 0.00002 0.00023 0.00025 2.90880 R4 2.86247 0.00004 0.00000 0.00010 0.00010 2.86257 R5 2.05552 -0.00004 0.00001 -0.00012 -0.00011 2.05541 R6 2.05332 -0.00004 0.00000 -0.00009 -0.00008 2.05323 R7 2.86234 0.00007 0.00000 0.00020 0.00020 2.86254 R8 2.03555 -0.00001 0.00000 -0.00001 -0.00001 2.03553 R9 2.48647 0.00002 -0.00002 0.00007 0.00005 2.48652 R10 2.03554 -0.00002 0.00001 -0.00006 -0.00005 2.03549 R11 2.48655 -0.00003 -0.00002 -0.00001 -0.00003 2.48652 R12 2.02574 -0.00003 0.00000 0.00007 0.00007 2.02581 R13 2.02874 0.00000 0.00000 0.00003 0.00003 2.02877 R14 5.95341 0.00008 0.00017 0.00172 0.00190 5.95530 R15 2.02573 -0.00003 0.00000 -0.00010 -0.00010 2.02563 R16 2.02877 -0.00001 0.00000 -0.00003 -0.00003 2.02874 A1 1.85037 0.00002 0.00001 0.00006 0.00007 1.85045 A2 1.90942 0.00001 -0.00002 0.00006 0.00004 1.90946 A3 1.90573 -0.00007 -0.00005 -0.00017 -0.00022 1.90551 A4 1.88503 -0.00007 0.00001 -0.00025 -0.00024 1.88478 A5 1.87335 0.00000 0.00001 0.00004 0.00005 1.87340 A6 2.03120 0.00011 0.00005 0.00024 0.00029 2.03149 A7 1.88491 -0.00006 -0.00001 -0.00002 -0.00003 1.88488 A8 1.90961 -0.00003 -0.00003 -0.00022 -0.00025 1.90936 A9 2.03140 0.00013 0.00008 0.00017 0.00026 2.03166 A10 1.85041 0.00002 0.00001 0.00005 0.00006 1.85047 A11 1.87294 0.00000 -0.00002 0.00025 0.00024 1.87318 A12 1.90579 -0.00007 -0.00005 -0.00022 -0.00027 1.90552 A13 1.98960 0.00001 -0.00001 -0.00003 -0.00004 1.98956 A14 2.21850 0.00001 0.00003 0.00003 0.00006 2.21856 A15 2.07489 -0.00001 -0.00002 0.00003 0.00000 2.07489 A16 1.98981 0.00000 -0.00001 0.00000 0.00000 1.98980 A17 2.21808 0.00002 0.00001 0.00012 0.00013 2.21822 A18 2.07514 -0.00002 -0.00001 -0.00016 -0.00017 2.07497 A19 2.13892 -0.00003 0.00000 0.00006 0.00005 2.13898 A20 2.11492 0.00002 0.00000 0.00010 0.00009 2.11501 A21 2.02922 0.00001 0.00001 -0.00017 -0.00016 2.02906 A22 2.13930 -0.00001 0.00001 -0.00005 -0.00004 2.13926 A23 2.11481 0.00000 -0.00001 0.00004 0.00003 2.11485 A24 2.02894 0.00001 -0.00001 0.00003 0.00002 2.02896 D1 1.25760 0.00001 -0.00026 0.00189 0.00163 1.25922 D2 -3.01896 -0.00001 -0.00027 0.00182 0.00155 -3.01741 D3 -0.84894 -0.00003 -0.00029 0.00146 0.00117 -0.84777 D4 -0.74894 0.00002 -0.00027 0.00192 0.00165 -0.74729 D5 1.25768 0.00000 -0.00027 0.00185 0.00158 1.25926 D6 -2.85548 -0.00003 -0.00029 0.00149 0.00119 -2.85429 D7 -2.85597 0.00001 -0.00031 0.00189 0.00158 -2.85439 D8 -0.84934 -0.00002 -0.00032 0.00182 0.00151 -0.84784 D9 1.32068 -0.00004 -0.00034 0.00146 0.00112 1.32180 D10 -1.01802 -0.00002 0.00028 -0.00178 -0.00150 -1.01951 D11 2.14274 0.00000 0.00031 0.00056 0.00087 2.14360 D12 0.98042 -0.00003 0.00027 -0.00176 -0.00150 0.97892 D13 -2.14201 -0.00001 0.00030 0.00057 0.00087 -2.14114 D14 3.09366 -0.00006 0.00032 -0.00190 -0.00158 3.09208 D15 -0.02877 -0.00004 0.00035 0.00043 0.00078 -0.02799 D16 3.09355 0.00001 0.00018 -0.00173 -0.00155 3.09201 D17 -0.02636 -0.00003 0.00012 -0.00304 -0.00292 -0.02928 D18 0.98065 0.00000 0.00015 -0.00201 -0.00186 0.97879 D19 -2.13927 -0.00004 0.00009 -0.00332 -0.00323 -2.14250 D20 -1.01765 0.00001 0.00017 -0.00209 -0.00192 -1.01957 D21 2.14561 -0.00003 0.00011 -0.00340 -0.00329 2.14233 D22 -0.04132 0.00001 -0.00006 0.00087 0.00080 -0.04051 D23 3.11840 0.00000 0.00003 -0.00008 -0.00005 3.11835 D24 3.12289 -0.00003 -0.00013 -0.00050 -0.00063 3.12226 D25 -0.00058 -0.00004 -0.00004 -0.00144 -0.00148 -0.00206 D26 -0.04002 -0.00006 0.00004 -0.00136 -0.00132 -0.04134 D27 3.11884 0.00001 -0.00006 -0.00059 -0.00065 3.11820 D28 3.12157 -0.00004 0.00007 0.00107 0.00115 3.12271 D29 -0.00276 0.00003 -0.00002 0.00184 0.00182 -0.00094 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005335 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-4.110764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330450 -0.112079 0.062459 2 1 0 -1.953203 0.430268 -0.800178 3 1 0 -3.414408 -0.036944 0.013802 4 6 0 -1.862754 0.587837 1.351154 5 1 0 -2.423107 1.514527 1.452587 6 1 0 -2.131459 -0.020708 2.210228 7 6 0 -0.391466 0.939306 1.430948 8 1 0 -0.115889 1.470090 2.326825 9 6 0 -1.972872 -1.577575 -0.075757 10 1 0 -2.359696 -2.040796 -0.967952 11 6 0 -1.281552 -2.309136 0.771739 12 1 0 -0.855446 -1.905029 1.668590 13 1 0 -1.100714 -3.351241 0.587671 14 6 0 0.535552 0.684557 0.532562 15 1 0 0.330701 0.145856 -0.371235 16 1 0 1.552038 0.997447 0.678841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086554 0.000000 3 H 1.087649 1.736655 0.000000 4 C 1.539272 2.158991 2.141610 0.000000 5 H 2.141702 2.543890 2.336630 1.087675 0.000000 6 H 2.158902 3.049213 2.543720 1.086525 1.736670 7 C 2.595733 2.770572 3.478440 1.514789 2.111613 8 H 3.540465 3.772944 4.301332 2.186742 2.467696 9 C 1.514808 2.134621 2.111774 2.595614 3.478453 10 H 2.186905 2.509889 2.468133 3.540469 4.301552 11 C 2.535809 3.228990 3.207242 3.010975 4.048098 12 H 2.823112 3.571205 3.574403 2.707364 3.767968 13 H 3.504322 4.117363 4.082533 4.084109 5.115907 14 C 3.011576 2.834565 4.048687 2.536005 3.207641 15 H 2.708569 2.341176 3.769286 2.823689 3.575338 16 H 4.084689 3.846545 5.116428 3.504368 4.082626 6 7 8 9 10 6 H 0.000000 7 C 2.134590 0.000000 8 H 2.509700 1.077158 0.000000 9 C 2.770327 3.332521 4.302214 0.000000 10 H 3.772755 4.302286 5.311925 1.077135 0.000000 11 C 2.833460 3.432082 4.249660 1.315810 2.064201 12 H 2.339284 2.891711 3.517335 2.097287 3.038512 13 H 3.845462 4.429779 5.219173 2.084872 2.392126 14 C 3.228763 1.315811 2.064175 3.432125 4.249889 15 H 3.571264 2.097368 3.038513 2.892053 3.517920 16 H 4.117030 2.084768 2.391908 4.430028 5.219628 11 12 13 14 15 11 C 0.000000 12 H 1.072012 0.000000 13 H 1.073576 1.822106 0.000000 14 C 3.510167 3.151411 4.355235 0.000000 15 H 3.151624 3.126333 3.898479 1.071919 0.000000 16 H 4.355612 3.898711 5.094751 1.073565 1.821957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574607 1.022470 -0.512299 2 1 0 -0.163162 0.959174 -1.515945 3 1 0 -1.076800 1.985471 -0.453893 4 6 0 0.574149 1.022448 0.512259 5 1 0 1.076098 1.985635 0.454331 6 1 0 0.162645 0.958558 1.515812 7 6 0 1.631443 -0.048369 0.338864 8 1 0 2.441119 0.016919 1.046276 9 6 0 -1.631361 -0.048959 -0.339226 10 1 0 -2.441202 0.015961 -1.046447 11 6 0 -1.658708 -0.996612 0.573221 12 1 0 -0.876182 -1.125691 1.294472 13 1 0 -2.469907 -1.698151 0.621864 14 6 0 1.659051 -0.996610 -0.572966 15 1 0 0.876770 -1.126602 -1.294180 16 1 0 2.470819 -1.697486 -0.621404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2925269 2.5991762 2.1666828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7905706072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687715962 A.U. after 14 cycles Convg = 0.8873D-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 0.000022676 0.000007484 -0.000041313 2 1 0.000005280 -0.000009437 0.000021030 3 1 -0.000001993 -0.000018161 -0.000000405 4 6 0.000001183 0.000041913 -0.000002119 5 1 0.000000635 -0.000017680 -0.000010475 6 1 0.000009015 0.000003934 0.000002149 7 6 0.000001579 -0.000003395 0.000037559 8 1 0.000002029 0.000001364 -0.000009954 9 6 -0.000105790 -0.000023121 0.000053098 10 1 0.000030642 0.000013627 -0.000026529 11 6 0.000049004 -0.000008183 0.000038753 12 1 -0.000017298 -0.000039538 -0.000045601 13 1 -0.000008102 0.000011530 -0.000004233 14 6 0.000022185 0.000066237 -0.000021877 15 1 -0.000015620 -0.000012002 -0.000005366 16 1 0.000004576 -0.000014572 0.000015282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105790 RMS 0.000028037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057258 RMS 0.000018556 Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Trust test= 8.85D-01 RLast= 9.05D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00251 0.00576 0.01394 0.02337 Eigenvalues --- 0.02610 0.02966 0.03607 0.03705 0.04941 Eigenvalues --- 0.05083 0.05214 0.05439 0.08474 0.09888 Eigenvalues --- 0.09954 0.13492 0.14564 0.15628 0.15989 Eigenvalues --- 0.16065 0.16083 0.16408 0.18869 0.21978 Eigenvalues --- 0.22292 0.26484 0.28082 0.28653 0.29476 Eigenvalues --- 0.36279 0.37019 0.37205 0.37229 0.37235 Eigenvalues --- 0.37251 0.37321 0.37477 0.37741 0.40720 Eigenvalues --- 0.54652 0.624481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28821828D-07. Quartic linear search produced a step of -0.10293. Iteration 1 RMS(Cart)= 0.00050159 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05329 -0.00002 0.00000 -0.00002 -0.00002 2.05327 R2 2.05536 0.00000 0.00001 -0.00005 -0.00004 2.05532 R3 2.90880 0.00003 -0.00003 0.00012 0.00009 2.90889 R4 2.86257 0.00000 -0.00001 0.00003 0.00002 2.86259 R5 2.05541 -0.00002 0.00001 -0.00007 -0.00006 2.05535 R6 2.05323 0.00000 0.00001 -0.00005 -0.00004 2.05320 R7 2.86254 0.00000 -0.00002 0.00008 0.00006 2.86259 R8 2.03553 -0.00001 0.00000 -0.00002 -0.00001 2.03552 R9 2.48652 -0.00001 -0.00001 0.00004 0.00003 2.48656 R10 2.03549 0.00001 0.00001 -0.00001 0.00000 2.03548 R11 2.48652 0.00001 0.00000 0.00002 0.00003 2.48655 R12 2.02581 -0.00005 -0.00001 -0.00005 -0.00006 2.02575 R13 2.02877 -0.00001 0.00000 -0.00001 -0.00001 2.02875 R14 5.95530 0.00004 -0.00020 0.00319 0.00299 5.95830 R15 2.02563 0.00001 0.00001 -0.00001 0.00000 2.02564 R16 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 A1 1.85045 0.00001 -0.00001 0.00010 0.00009 1.85054 A2 1.90946 -0.00001 0.00000 -0.00006 -0.00007 1.90939 A3 1.90551 -0.00002 0.00002 -0.00010 -0.00008 1.90543 A4 1.88478 -0.00002 0.00002 -0.00002 0.00001 1.88479 A5 1.87340 -0.00002 -0.00001 -0.00011 -0.00011 1.87329 A6 2.03149 0.00006 -0.00003 0.00019 0.00016 2.03165 A7 1.88488 -0.00002 0.00000 -0.00003 -0.00003 1.88485 A8 1.90936 0.00000 0.00003 -0.00006 -0.00003 1.90933 A9 2.03166 0.00004 -0.00003 0.00005 0.00003 2.03169 A10 1.85047 0.00001 -0.00001 0.00005 0.00004 1.85052 A11 1.87318 0.00000 -0.00002 0.00015 0.00012 1.87330 A12 1.90552 -0.00003 0.00003 -0.00016 -0.00013 1.90539 A13 1.98956 0.00001 0.00000 0.00002 0.00002 1.98959 A14 2.21856 -0.00002 -0.00001 -0.00003 -0.00004 2.21852 A15 2.07489 0.00000 0.00000 0.00002 0.00002 2.07491 A16 1.98980 -0.00002 0.00000 -0.00005 -0.00005 1.98975 A17 2.21822 0.00002 -0.00001 0.00016 0.00015 2.21836 A18 2.07497 0.00000 0.00002 -0.00009 -0.00007 2.07490 A19 2.13898 -0.00001 -0.00001 0.00013 0.00012 2.13910 A20 2.11501 0.00000 -0.00001 -0.00003 -0.00004 2.11498 A21 2.02906 0.00001 0.00002 -0.00011 -0.00009 2.02897 A22 2.13926 -0.00002 0.00000 -0.00007 -0.00007 2.13919 A23 2.11485 0.00000 0.00000 0.00002 0.00002 2.11487 A24 2.02896 0.00001 0.00000 0.00005 0.00005 2.02901 D1 1.25922 0.00000 -0.00017 0.00082 0.00065 1.25988 D2 -3.01741 -0.00001 -0.00016 0.00084 0.00068 -3.01673 D3 -0.84777 -0.00001 -0.00012 0.00062 0.00050 -0.84728 D4 -0.74729 0.00000 -0.00017 0.00075 0.00058 -0.74671 D5 1.25926 -0.00001 -0.00016 0.00076 0.00060 1.25986 D6 -2.85429 -0.00001 -0.00012 0.00054 0.00042 -2.85387 D7 -2.85439 0.00000 -0.00016 0.00077 0.00061 -2.85377 D8 -0.84784 0.00000 -0.00016 0.00079 0.00063 -0.84720 D9 1.32180 -0.00001 -0.00012 0.00057 0.00045 1.32226 D10 -1.01951 0.00001 0.00015 0.00058 0.00074 -1.01878 D11 2.14360 -0.00003 -0.00009 -0.00027 -0.00036 2.14324 D12 0.97892 0.00000 0.00015 0.00059 0.00075 0.97967 D13 -2.14114 -0.00003 -0.00009 -0.00026 -0.00035 -2.14150 D14 3.09208 0.00000 0.00016 0.00061 0.00077 3.09285 D15 -0.02799 -0.00003 -0.00008 -0.00024 -0.00032 -0.02831 D16 3.09201 0.00000 0.00016 0.00030 0.00046 3.09247 D17 -0.02928 -0.00001 0.00030 0.00018 0.00048 -0.02880 D18 0.97879 0.00000 0.00019 0.00019 0.00038 0.97916 D19 -2.14250 0.00000 0.00033 0.00007 0.00040 -2.14210 D20 -1.01957 0.00000 0.00020 0.00013 0.00033 -1.01924 D21 2.14233 0.00000 0.00034 0.00001 0.00035 2.14268 D22 -0.04051 0.00000 -0.00008 0.00005 -0.00003 -0.04055 D23 3.11835 0.00002 0.00000 0.00018 0.00019 3.11854 D24 3.12226 -0.00001 0.00006 -0.00007 -0.00001 3.12226 D25 -0.00206 0.00002 0.00015 0.00007 0.00022 -0.00184 D26 -0.04134 -0.00001 0.00014 0.00024 0.00038 -0.04096 D27 3.11820 0.00002 0.00007 0.00061 0.00067 3.11887 D28 3.12271 -0.00005 -0.00012 -0.00065 -0.00077 3.12194 D29 -0.00094 -0.00002 -0.00019 -0.00029 -0.00047 -0.00141 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-1.192627D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.072 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R14 R(12,14) 3.1514 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0228 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4037 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.1777 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9902 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.3377 -DE/DX = 0.0 ! ! A6 A(4,1,9) 116.3959 -DE/DX = 0.0001 ! ! A7 A(1,4,5) 107.9957 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3984 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.4055 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0242 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.3251 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.1783 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9936 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.114 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8825 -DE/DX = 0.0 ! ! A16 A(1,9,10) 114.0074 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.0946 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.887 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.5544 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1814 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2568 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.5704 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1719 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2508 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.1483 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -172.8849 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -48.5737 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -42.8167 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.1502 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -163.5387 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -163.5443 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -48.5774 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 75.7337 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -58.4139 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.8194 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 56.0882 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.6785 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 177.163 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -1.6037 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 177.159 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -1.6776 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 56.0803 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -122.7563 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -58.4171 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.7462 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -2.3212 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 178.6682 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 178.8926 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.118 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -2.3685 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 178.6596 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 178.9182 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.0537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330450 -0.112079 0.062459 2 1 0 -1.953203 0.430268 -0.800178 3 1 0 -3.414408 -0.036944 0.013802 4 6 0 -1.862754 0.587837 1.351154 5 1 0 -2.423107 1.514527 1.452587 6 1 0 -2.131459 -0.020708 2.210228 7 6 0 -0.391466 0.939306 1.430948 8 1 0 -0.115889 1.470090 2.326825 9 6 0 -1.972872 -1.577575 -0.075757 10 1 0 -2.359696 -2.040796 -0.967952 11 6 0 -1.281552 -2.309136 0.771739 12 1 0 -0.855446 -1.905029 1.668590 13 1 0 -1.100714 -3.351241 0.587671 14 6 0 0.535552 0.684557 0.532562 15 1 0 0.330701 0.145856 -0.371235 16 1 0 1.552038 0.997447 0.678841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086554 0.000000 3 H 1.087649 1.736655 0.000000 4 C 1.539272 2.158991 2.141610 0.000000 5 H 2.141702 2.543890 2.336630 1.087675 0.000000 6 H 2.158902 3.049213 2.543720 1.086525 1.736670 7 C 2.595733 2.770572 3.478440 1.514789 2.111613 8 H 3.540465 3.772944 4.301332 2.186742 2.467696 9 C 1.514808 2.134621 2.111774 2.595614 3.478453 10 H 2.186905 2.509889 2.468133 3.540469 4.301552 11 C 2.535809 3.228990 3.207242 3.010975 4.048098 12 H 2.823112 3.571205 3.574403 2.707364 3.767968 13 H 3.504322 4.117363 4.082533 4.084109 5.115907 14 C 3.011576 2.834565 4.048687 2.536005 3.207641 15 H 2.708569 2.341176 3.769286 2.823689 3.575338 16 H 4.084689 3.846545 5.116428 3.504368 4.082626 6 7 8 9 10 6 H 0.000000 7 C 2.134590 0.000000 8 H 2.509700 1.077158 0.000000 9 C 2.770327 3.332521 4.302214 0.000000 10 H 3.772755 4.302286 5.311925 1.077135 0.000000 11 C 2.833460 3.432082 4.249660 1.315810 2.064201 12 H 2.339284 2.891711 3.517335 2.097287 3.038512 13 H 3.845462 4.429779 5.219173 2.084872 2.392126 14 C 3.228763 1.315811 2.064175 3.432125 4.249889 15 H 3.571264 2.097368 3.038513 2.892053 3.517920 16 H 4.117030 2.084768 2.391908 4.430028 5.219628 11 12 13 14 15 11 C 0.000000 12 H 1.072012 0.000000 13 H 1.073576 1.822106 0.000000 14 C 3.510167 3.151411 4.355235 0.000000 15 H 3.151624 3.126333 3.898479 1.071919 0.000000 16 H 4.355612 3.898711 5.094751 1.073565 1.821957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574607 1.022470 -0.512299 2 1 0 -0.163162 0.959174 -1.515945 3 1 0 -1.076800 1.985471 -0.453893 4 6 0 0.574149 1.022448 0.512259 5 1 0 1.076098 1.985635 0.454331 6 1 0 0.162645 0.958558 1.515812 7 6 0 1.631443 -0.048369 0.338864 8 1 0 2.441119 0.016919 1.046276 9 6 0 -1.631361 -0.048959 -0.339226 10 1 0 -2.441202 0.015961 -1.046447 11 6 0 -1.658708 -0.996612 0.573221 12 1 0 -0.876182 -1.125691 1.294472 13 1 0 -2.469907 -1.698151 0.621864 14 6 0 1.659051 -0.996610 -0.572966 15 1 0 0.876770 -1.126602 -1.294180 16 1 0 2.470819 -1.697486 -0.621404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2925269 2.5991762 2.1666828 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17058 -11.17047 -11.16869 -11.16844 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09942 -1.04286 -0.97395 -0.88530 Alpha occ. eigenvalues -- -0.76330 -0.71999 -0.65814 -0.64870 -0.59779 Alpha occ. eigenvalues -- -0.58978 -0.54554 -0.53760 -0.49750 -0.47443 Alpha occ. eigenvalues -- -0.45865 -0.36995 -0.34765 Alpha virt. eigenvalues -- 0.19441 0.19976 0.26776 0.29724 0.31374 Alpha virt. eigenvalues -- 0.32282 0.34376 0.36158 0.36915 0.38831 Alpha virt. eigenvalues -- 0.39065 0.39232 0.40769 0.51508 0.52360 Alpha virt. eigenvalues -- 0.58870 0.64705 0.85310 0.90956 0.91948 Alpha virt. eigenvalues -- 0.94942 0.99234 1.03980 1.05953 1.07827 Alpha virt. eigenvalues -- 1.09174 1.09393 1.11307 1.11750 1.15063 Alpha virt. eigenvalues -- 1.19438 1.21591 1.33701 1.33741 1.36436 Alpha virt. eigenvalues -- 1.37465 1.38131 1.40887 1.42919 1.43974 Alpha virt. eigenvalues -- 1.44889 1.48484 1.51490 1.63203 1.65938 Alpha virt. eigenvalues -- 1.70893 1.78174 1.99482 2.04440 2.26754 Alpha virt. eigenvalues -- 2.65551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429644 0.382894 0.390274 0.257396 -0.041951 -0.042185 2 H 0.382894 0.509650 -0.028472 -0.042179 -0.001063 0.003379 3 H 0.390274 -0.028472 0.506683 -0.041963 -0.003295 -0.001064 4 C 0.257396 -0.042179 -0.041963 5.429728 0.390284 0.382896 5 H -0.041951 -0.001063 -0.003295 0.390284 0.506691 -0.028471 6 H -0.042185 0.003379 -0.001064 0.382896 -0.028471 0.509651 7 C -0.072175 -0.002272 0.003275 0.268248 -0.050668 -0.048602 8 H 0.002274 0.000023 -0.000028 -0.042427 -0.000830 -0.000354 9 C 0.268286 -0.048598 -0.050648 -0.072187 0.003275 -0.002276 10 H -0.042395 -0.000359 -0.000825 0.002273 -0.000028 0.000023 11 C -0.069868 0.000876 0.001058 -0.003178 -0.000034 0.002158 12 H -0.002900 0.000042 0.000025 -0.001331 0.000094 0.000030 13 H 0.002538 -0.000053 -0.000058 0.000014 0.000000 -0.000044 14 C -0.003159 0.002157 -0.000034 -0.069814 0.001062 0.000870 15 H -0.001320 0.000032 0.000093 -0.002896 0.000024 0.000042 16 H 0.000014 -0.000044 0.000000 0.002538 -0.000058 -0.000053 7 8 9 10 11 12 1 C -0.072175 0.002274 0.268286 -0.042395 -0.069868 -0.002900 2 H -0.002272 0.000023 -0.048598 -0.000359 0.000876 0.000042 3 H 0.003275 -0.000028 -0.050648 -0.000825 0.001058 0.000025 4 C 0.268248 -0.042427 -0.072187 0.002273 -0.003178 -0.001331 5 H -0.050668 -0.000830 0.003275 -0.000028 -0.000034 0.000094 6 H -0.048602 -0.000354 -0.002276 0.000023 0.002158 0.000030 7 C 5.255950 0.403822 0.003963 -0.000068 -0.001552 0.001308 8 H 0.403822 0.465897 -0.000068 0.000000 0.000024 0.000027 9 C 0.003963 -0.000068 5.256021 0.403816 0.548222 -0.049639 10 H -0.000068 0.000000 0.403816 0.465836 -0.044965 0.002264 11 C -0.001552 0.000024 0.548222 -0.044965 5.203019 0.396633 12 H 0.001308 0.000027 -0.049639 0.002264 0.396633 0.455010 13 H 0.000007 0.000000 -0.052346 -0.002726 0.396997 -0.021459 14 C 0.548274 -0.044978 -0.001550 0.000024 -0.002644 0.001281 15 H -0.049609 0.002265 0.001310 0.000027 0.001280 0.000021 16 H -0.052367 -0.002730 0.000007 0.000000 0.000035 0.000010 13 14 15 16 1 C 0.002538 -0.003159 -0.001320 0.000014 2 H -0.000053 0.002157 0.000032 -0.000044 3 H -0.000058 -0.000034 0.000093 0.000000 4 C 0.000014 -0.069814 -0.002896 0.002538 5 H 0.000000 0.001062 0.000024 -0.000058 6 H -0.000044 0.000870 0.000042 -0.000053 7 C 0.000007 0.548274 -0.049609 -0.052367 8 H 0.000000 -0.044978 0.002265 -0.002730 9 C -0.052346 -0.001550 0.001310 0.000007 10 H -0.002726 0.000024 0.000027 0.000000 11 C 0.396997 -0.002644 0.001280 0.000035 12 H -0.021459 0.001281 0.000021 0.000010 13 H 0.468705 0.000035 0.000010 0.000000 14 C 0.000035 5.202944 0.396620 0.397000 15 H 0.000010 0.396620 0.454967 -0.021468 16 H 0.000000 0.397000 -0.021468 0.468751 Mulliken atomic charges: 1 1 C -0.457368 2 H 0.223986 3 H 0.224978 4 C -0.457404 5 H 0.224967 6 H 0.224000 7 C -0.207535 8 H 0.217083 9 C -0.207588 10 H 0.217102 11 C -0.428061 12 H 0.218583 13 H 0.208379 14 C -0.428086 15 H 0.218601 16 H 0.208363 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008404 2 H 0.000000 3 H 0.000000 4 C -0.008436 5 H 0.000000 6 H 0.000000 7 C 0.009548 8 H 0.000000 9 C 0.009514 10 H 0.000000 11 C -0.001099 12 H 0.000000 13 H 0.000000 14 C -0.001122 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 654.7025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.4559 Z= 0.0002 Tot= 0.4559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6887 YY= -38.4460 ZZ= -38.5073 XY= 0.0003 XZ= 2.1549 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1414 YY= 0.1013 ZZ= 0.0400 XY= 0.0003 XZ= 2.1549 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 2.3549 ZZZ= 0.0004 XYY= -0.0028 XXY= -4.9806 XXZ= -0.0017 XZZ= -0.0006 YZZ= -0.5452 YYZ= -0.0003 XYZ= 3.3124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.1072 YYYY= -243.4003 ZZZZ= -130.4899 XXXY= -0.0044 XXXZ= 19.6575 YYYX= 0.0063 YYYZ= 0.0022 ZZZX= 5.0508 ZZZY= 0.0005 XXYY= -117.4122 XXZZ= -110.9703 YYZZ= -63.4350 XXYZ= 0.0044 YYXZ= -4.3302 ZZXY= 0.0004 N-N= 2.237905706072D+02 E-N=-9.858394511497D+02 KE= 2.312702849961D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Cope Rearrangement Tutorial Gauche High Energy||0, 1|C,-2.3304496636,-0.1120788849,0.0624592356|H,-1.9532032218,0.4302682 976,-0.8001783767|H,-3.4144084417,-0.0369439278,0.0138021314|C,-1.8627 541359,0.5878372516,1.351154348|H,-2.423106929,1.5145268087,1.45258673 9|H,-2.1314586281,-0.0207075314,2.2102280349|C,-0.3914662266,0.9393059 311,1.4309483818|H,-0.1158890098,1.4700896358,2.3268251806|C,-1.972872 1866,-1.5775748651,-0.0757568246|H,-2.3596962971,-2.0407963506,-0.9679 517471|C,-1.2815520142,-2.3091360829,0.7717392549|H,-0.8554460187,-1.9 050291064,1.6685901859|H,-1.1007139173,-3.3512411328,0.5876714667|C,0. 5355521003,0.6845570789,0.5325615168|H,0.3307013353,0.1458560885,-0.37 12345399|H,1.552038275,0.9974467398,0.6788409626||Version=IA32W-G03Rev E.01|State=1-A|HF=-231.687716|RMSD=8.873e-009|RMSF=2.804e-005|Thermal= 0.|Dipole=-0.1531692,0.0931804,0.0049237|PG=C01 [X(C6H10)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:59:11 2011.