Entering Link 1 = C:\G03W\l1.exe PID= 3460. 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 17-Mar-2011 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\1_5_hexadiene\initial_app_linkage_1_5_hexadiene.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56434 1.6468 0.08397 H -2.14666 2.0212 -0.73189 H -2.0576 1.87097 1.00666 C -1.40579 0.12139 -0.05596 H -0.91254 -0.10278 -0.97865 H -0.82348 -0.253 0.75991 C -2.79526 -0.54254 -0.04215 H -3.32519 -0.69352 -0.95936 C -0.17488 2.31073 0.07016 H -0.01219 3.22234 0.60625 C 0.84179 1.7404 -0.62097 C -3.3468 -0.93557 1.13169 H 1.80719 2.2017 -0.63057 H 0.67909 0.82878 -1.15707 H -2.81686 -0.78459 2.0489 H -4.31221 -1.39687 1.14128 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(7,12) 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(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 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) 109.4712 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) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,12) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(7,12,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,12) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,12) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,12) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,12,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,12,16) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,12,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,12,16) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D27 D(1,9,11,14) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,11,13) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,14) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564344 1.646804 0.083972 2 1 0 -2.146659 2.021199 -0.731895 3 1 0 -2.057596 1.870973 1.006658 4 6 0 -1.405794 0.121392 -0.055959 5 1 0 -0.912542 -0.102776 -0.978646 6 1 0 -0.823479 -0.253002 0.759907 7 6 0 -2.795257 -0.542536 -0.042149 8 1 0 -3.325193 -0.693518 -0.959359 9 6 0 -0.174881 2.310733 0.070162 10 1 0 -0.012186 3.222345 0.606254 11 6 0 0.841787 1.740396 -0.620974 12 6 0 -3.346799 -0.935570 1.131688 13 1 0 1.807193 2.201698 -0.630571 14 1 0 0.679092 0.828784 -1.157067 15 1 0 -2.816863 -0.784589 2.048897 16 1 0 -4.312205 -1.396871 1.141283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 3.109057 2.968226 3.471114 2.272510 2.483995 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 2.483995 3.463607 3.791962 11 C 2.509019 3.003658 3.327561 2.827019 2.569607 12 C 3.308098 3.695370 3.091012 2.509019 3.327561 13 H 3.490808 3.959267 4.210284 3.870547 3.581719 14 H 2.691159 3.096368 3.641061 2.461624 1.852819 15 H 3.367701 4.006797 2.952076 2.691159 3.641061 16 H 4.234691 4.458877 3.972428 3.490808 4.210284 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.732978 3.875582 4.473243 0.000000 10 H 3.572092 4.726546 5.362941 1.070000 0.000000 11 C 2.941697 4.333003 4.837578 1.355200 2.105120 12 C 2.640315 1.355200 2.105120 4.661157 5.355742 13 H 3.857385 5.390697 5.901844 2.105120 2.425200 14 H 2.665103 3.898034 4.288449 2.105120 3.052261 15 H 2.432624 2.105120 3.052261 4.525095 5.099309 16 H 3.691218 2.105120 2.425200 5.657834 6.333528 11 12 13 14 15 11 C 0.000000 12 C 5.270377 0.000000 13 H 1.070000 6.285828 0.000000 14 H 1.070000 4.955718 1.853294 0.000000 15 H 5.185507 1.070000 6.122038 5.010278 0.000000 16 H 6.285828 1.070000 7.316843 5.928660 1.853294 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 -0.449372 0.739895 0.376605 2 1 0 -0.409935 0.833884 1.441739 3 1 0 -0.012136 1.606147 -0.074319 4 6 0 0.331783 -0.514340 -0.057320 5 1 0 -0.105453 -1.380592 0.393603 6 1 0 0.292346 -0.608329 -1.122455 7 6 0 1.798991 -0.386547 0.392758 8 1 0 2.097737 -0.751705 1.353127 9 6 0 -1.916580 0.612101 -0.073473 10 1 0 -2.482249 1.489261 -0.309079 11 6 0 -2.491279 -0.611316 -0.171138 12 6 0 2.711758 0.188400 -0.427522 13 1 0 -3.510703 -0.700107 -0.483853 14 1 0 -1.925609 -1.488475 0.064468 15 1 0 2.413012 0.553559 -1.387891 16 1 0 3.731182 0.277192 -0.114805 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9145014 1.6292318 1.5368506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4475177990 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) = -231.677572069 A.U. after 12 cycles Convg = 0.4896D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17731 -11.17695 -11.16560 -11.16467 -11.15996 Alpha occ. eigenvalues -- -11.15856 -1.09754 -1.03954 -0.96214 -0.87332 Alpha occ. eigenvalues -- -0.76390 -0.74255 -0.66951 -0.62702 -0.60986 Alpha occ. eigenvalues -- -0.57959 -0.55653 -0.51194 -0.50773 -0.48731 Alpha occ. eigenvalues -- -0.46256 -0.35772 -0.34693 Alpha virt. eigenvalues -- 0.17646 0.18419 0.27700 0.29080 0.30616 Alpha virt. eigenvalues -- 0.32069 0.33674 0.36034 0.37174 0.38117 Alpha virt. eigenvalues -- 0.38887 0.41857 0.44573 0.50496 0.52669 Alpha virt. eigenvalues -- 0.56298 0.58797 0.86988 0.91125 0.93564 Alpha virt. eigenvalues -- 0.96318 0.97942 0.99348 1.01889 1.05408 Alpha virt. eigenvalues -- 1.08441 1.09154 1.10186 1.10463 1.14356 Alpha virt. eigenvalues -- 1.15712 1.19768 1.30903 1.33074 1.34527 Alpha virt. eigenvalues -- 1.35032 1.38619 1.39613 1.40358 1.42950 Alpha virt. eigenvalues -- 1.46203 1.51773 1.62620 1.65278 1.67635 Alpha virt. eigenvalues -- 1.78355 1.80043 2.01160 2.08485 2.24258 Alpha virt. eigenvalues -- 2.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457235 0.384491 0.385636 0.242487 -0.046079 -0.045492 2 H 0.384491 0.491105 -0.023206 -0.045686 -0.001616 0.003034 3 H 0.385636 -0.023206 0.493571 -0.041988 0.003212 -0.001530 4 C 0.242487 -0.045686 -0.041988 5.460232 0.386890 0.392963 5 H -0.046079 -0.001616 0.003212 0.386890 0.503328 -0.023033 6 H -0.045492 0.003034 -0.001530 0.392963 -0.023033 0.474074 7 C -0.090894 0.001057 -0.002058 0.279726 -0.044239 -0.041686 8 H 0.001093 0.000360 0.000086 -0.031009 -0.001101 0.001544 9 C 0.264232 -0.043709 -0.044230 -0.076745 -0.001946 0.000325 10 H -0.030449 0.000634 -0.001697 0.002019 -0.000011 0.000013 11 C -0.083840 -0.000557 0.002749 -0.015806 -0.003201 0.002064 12 C -0.000137 0.000336 0.002482 -0.090747 0.002718 -0.000356 13 H 0.002467 -0.000065 -0.000039 0.000220 0.000037 -0.000047 14 H -0.002047 0.000199 0.000041 -0.001482 0.001804 -0.000030 15 H 0.000277 0.000005 0.000362 -0.001880 0.000059 0.001509 16 H -0.000047 -0.000002 -0.000015 0.002520 -0.000054 0.000049 7 8 9 10 11 12 1 C -0.090894 0.001093 0.264232 -0.030449 -0.083840 -0.000137 2 H 0.001057 0.000360 -0.043709 0.000634 -0.000557 0.000336 3 H -0.002058 0.000086 -0.044230 -0.001697 0.002749 0.002482 4 C 0.279726 -0.031009 -0.076745 0.002019 -0.015806 -0.090747 5 H -0.044239 -0.001101 -0.001946 -0.000011 -0.003201 0.002718 6 H -0.041686 0.001544 0.000325 0.000013 0.002064 -0.000356 7 C 5.295074 0.399420 0.005438 -0.000032 0.000146 0.528087 8 H 0.399420 0.445579 -0.000045 0.000000 0.000004 -0.039550 9 C 0.005438 -0.000045 5.297044 0.402133 0.530332 -0.000032 10 H -0.000032 0.000000 0.402133 0.442379 -0.039981 -0.000001 11 C 0.000146 0.000004 0.530332 -0.039981 5.245528 -0.000007 12 C 0.528087 -0.039550 -0.000032 -0.000001 -0.000007 5.223427 13 H -0.000001 0.000000 -0.048899 -0.001480 0.394823 0.000000 14 H 0.000110 -0.000002 -0.053896 0.001870 0.399843 -0.000003 15 H -0.054325 0.001984 -0.000013 0.000000 0.000000 0.400308 16 H -0.050374 -0.001330 0.000001 0.000000 0.000000 0.394108 13 14 15 16 1 C 0.002467 -0.002047 0.000277 -0.000047 2 H -0.000065 0.000199 0.000005 -0.000002 3 H -0.000039 0.000041 0.000362 -0.000015 4 C 0.000220 -0.001482 -0.001880 0.002520 5 H 0.000037 0.001804 0.000059 -0.000054 6 H -0.000047 -0.000030 0.001509 0.000049 7 C -0.000001 0.000110 -0.054325 -0.050374 8 H 0.000000 -0.000002 0.001984 -0.001330 9 C -0.048899 -0.053896 -0.000013 0.000001 10 H -0.001480 0.001870 0.000000 0.000000 11 C 0.394823 0.399843 0.000000 0.000000 12 C 0.000000 -0.000003 0.400308 0.394108 13 H 0.459475 -0.018726 0.000000 0.000000 14 H -0.018726 0.461490 0.000000 0.000000 15 H 0.000000 0.000000 0.463315 -0.018935 16 H 0.000000 0.000000 -0.018935 0.463299 Mulliken atomic charges: 1 1 C -0.438934 2 H 0.233619 3 H 0.226625 4 C -0.461714 5 H 0.223230 6 H 0.236598 7 C -0.225447 8 H 0.222966 9 C -0.229990 10 H 0.224602 11 C -0.432096 12 C -0.420633 13 H 0.212234 14 H 0.210828 15 H 0.207333 16 H 0.210779 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021310 2 H 0.000000 3 H 0.000000 4 C -0.001886 5 H 0.000000 6 H 0.000000 7 C -0.002481 8 H 0.000000 9 C -0.005388 10 H 0.000000 11 C -0.009034 12 C -0.002521 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.1529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0329 Y= 0.1423 Z= 0.1594 Tot= 0.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9996 YY= -38.7266 ZZ= -39.3393 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0222 YY= 0.2952 ZZ= -0.3175 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6747 YYY= 0.7159 ZZZ= 1.2675 XYY= -6.2993 XXY= 3.2021 XXZ= -2.2090 XZZ= 5.3814 YZZ= 0.2044 YYZ= 0.2088 XYZ= -2.3646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.8014 YYYY= -140.2762 ZZZZ= -84.0760 XXXY= 8.9083 XXXZ= 24.7634 YYYX= -1.1527 YYYZ= -4.0668 ZZZX= -0.7235 ZZZY= -2.3961 XXYY= -177.2685 XXZZ= -171.4401 YYZZ= -38.8773 XXYZ= -7.6979 YYXZ= 1.7616 ZZXY= -0.7188 N-N= 2.164475177990D+02 E-N=-9.709979556018D+02 KE= 2.311452241705D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029082588 0.002979929 0.003081700 2 1 -0.008208642 0.005519614 -0.006015930 3 1 -0.006722145 0.001620401 0.006390820 4 6 -0.035757648 -0.003363135 -0.004572386 5 1 0.001284184 -0.004739312 -0.004876771 6 1 0.005601144 -0.003133698 0.005163032 7 6 -0.001140582 -0.012199149 0.051946187 8 1 0.000559381 0.001940007 -0.003952117 9 6 0.025279625 -0.031435225 -0.031459408 10 1 -0.002404795 0.002635515 0.001482709 11 6 -0.032472183 0.029167001 0.028323135 12 6 0.015883703 0.013364817 -0.050545119 13 1 0.003258675 -0.002418809 -0.003107556 14 1 0.009593041 0.003101573 -0.001650992 15 1 -0.001844471 -0.002579016 0.004286783 16 1 -0.001991877 -0.000460514 0.005505913 ------------------------------------------------------------------- Cartesian Forces: Max 0.051946187 RMS 0.017017157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043196213 RMS 0.011084523 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.73693169D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.16688308 RMS(Int)= 0.00818293 Iteration 2 RMS(Cart)= 0.01131726 RMS(Int)= 0.00049415 Iteration 3 RMS(Cart)= 0.00006250 RMS(Int)= 0.00049262 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01099 0.00000 0.02334 0.02334 2.04535 R2 2.02201 0.00895 0.00000 0.01901 0.01901 2.04102 R3 2.91018 0.00900 0.00000 0.02446 0.02446 2.93464 R4 2.91018 0.00345 0.00000 0.00936 0.00936 2.91954 R5 2.02201 0.00579 0.00000 0.01230 0.01230 2.03431 R6 2.02201 0.00808 0.00000 0.01717 0.01717 2.03918 R7 2.91018 -0.01031 0.00000 -0.02801 -0.02801 2.88217 R8 2.02201 0.00284 0.00000 0.00603 0.00603 2.02803 R9 2.56096 -0.04320 0.00000 -0.06473 -0.06473 2.49623 R10 2.02201 0.00262 0.00000 0.00557 0.00557 2.02758 R11 2.56096 -0.03930 0.00000 -0.05889 -0.05889 2.50207 R12 2.02201 0.00193 0.00000 0.00409 0.00409 2.02610 R13 2.02201 -0.00327 0.00000 -0.00696 -0.00696 2.01505 R14 2.02201 0.00240 0.00000 0.00509 0.00509 2.02710 R15 2.02201 0.00205 0.00000 0.00435 0.00435 2.02635 A1 1.91063 0.00276 0.00000 -0.02894 -0.03041 1.88022 A2 1.91063 -0.00711 0.00000 -0.00947 -0.01164 1.89899 A3 1.91063 -0.00925 0.00000 -0.01490 -0.01727 1.89337 A4 1.91063 -0.01089 0.00000 -0.04325 -0.04297 1.86766 A5 1.91063 -0.00999 0.00000 -0.03356 -0.03279 1.87785 A6 1.91063 0.03448 0.00000 0.13012 0.12934 2.03997 A7 1.91063 0.00128 0.00000 0.01193 0.01200 1.92263 A8 1.91063 -0.00073 0.00000 0.00092 0.00094 1.91157 A9 1.91063 0.00388 0.00000 0.01535 0.01534 1.92597 A10 1.91063 -0.00033 0.00000 -0.00809 -0.00819 1.90244 A11 1.91063 -0.00297 0.00000 -0.01543 -0.01557 1.89507 A12 1.91063 -0.00113 0.00000 -0.00469 -0.00477 1.90586 A13 2.09440 -0.00965 0.00000 -0.03671 -0.03675 2.05764 A14 2.09440 0.01277 0.00000 0.04385 0.04381 2.13821 A15 2.09440 -0.00312 0.00000 -0.00714 -0.00718 2.08722 A16 2.09440 -0.02140 0.00000 -0.07649 -0.07657 2.01783 A17 2.09440 0.03730 0.00000 0.12804 0.12796 2.22235 A18 2.09440 -0.01590 0.00000 -0.05154 -0.05162 2.04277 A19 2.09440 -0.00016 0.00000 -0.00071 -0.00073 2.09367 A20 2.09440 0.00985 0.00000 0.04464 0.04462 2.13901 A21 2.09440 -0.00969 0.00000 -0.04393 -0.04395 2.05044 A22 2.09440 0.00260 0.00000 0.01176 0.01176 2.10616 A23 2.09440 0.00418 0.00000 0.01894 0.01893 2.11333 A24 2.09440 -0.00677 0.00000 -0.03070 -0.03070 2.06369 D1 1.04720 0.00345 0.00000 0.01923 0.01942 1.06662 D2 3.14159 0.00339 0.00000 0.01719 0.01733 -3.12426 D3 -1.04720 0.00393 0.00000 0.02142 0.02154 -1.02566 D4 3.14159 -0.00419 0.00000 -0.04850 -0.04795 3.09364 D5 -1.04720 -0.00425 0.00000 -0.05053 -0.05004 -1.09724 D6 1.04720 -0.00371 0.00000 -0.04631 -0.04583 1.00136 D7 -1.04720 -0.00197 0.00000 -0.03641 -0.03702 -1.08422 D8 1.04720 -0.00204 0.00000 -0.03844 -0.03911 1.00808 D9 3.14159 -0.00150 0.00000 -0.03422 -0.03490 3.10669 D10 1.57080 -0.00512 0.00000 -0.03946 -0.03944 1.53135 D11 -1.57080 -0.00400 0.00000 -0.01544 -0.01555 -1.58634 D12 -0.52360 0.00328 0.00000 0.02566 0.02543 -0.49817 D13 2.61799 0.00440 0.00000 0.04967 0.04932 2.66732 D14 -2.61799 0.00162 0.00000 0.01950 0.01989 -2.59810 D15 0.52360 0.00274 0.00000 0.04351 0.04378 0.56738 D16 1.57080 -0.00056 0.00000 -0.02366 -0.02365 1.54715 D17 -1.57080 0.00020 0.00000 -0.00732 -0.00742 -1.57821 D18 -0.52360 -0.00268 0.00000 -0.03823 -0.03808 -0.56168 D19 2.61799 -0.00192 0.00000 -0.02189 -0.02184 2.59615 D20 -2.61799 0.00023 0.00000 -0.01600 -0.01601 -2.63400 D21 0.52360 0.00099 0.00000 0.00034 0.00023 0.52383 D22 0.00000 -0.00134 0.00000 -0.02326 -0.02334 -0.02334 D23 3.14159 -0.00124 0.00000 -0.02172 -0.02180 3.11979 D24 3.14159 -0.00058 0.00000 -0.00692 -0.00684 3.13475 D25 0.00000 -0.00048 0.00000 -0.00538 -0.00530 -0.00530 D26 3.14159 -0.00092 0.00000 -0.01770 -0.01779 3.12380 D27 0.00000 -0.00013 0.00000 -0.00532 -0.00541 -0.00541 D28 0.00000 0.00020 0.00000 0.00631 0.00640 0.00640 D29 -3.14159 0.00099 0.00000 0.01869 0.01878 -3.12281 Item Value Threshold Converged? Maximum Force 0.043196 0.000450 NO RMS Force 0.011085 0.000300 NO Maximum Displacement 0.621049 0.001800 NO RMS Displacement 0.167134 0.001200 NO Predicted change in Energy=-1.461416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488509 1.549173 0.046005 2 1 0 -2.103103 1.948070 -0.750638 3 1 0 -1.969087 1.788151 0.983271 4 6 0 -1.462486 0.000735 -0.069322 5 1 0 -1.034762 -0.293914 -1.012247 6 1 0 -0.866445 -0.410533 0.730691 7 6 0 -2.877447 -0.561577 0.019337 8 1 0 -3.437676 -0.657210 -0.891011 9 6 0 -0.124578 2.274443 0.022325 10 1 0 -0.073132 3.184218 0.588789 11 6 0 0.966474 1.911577 -0.634185 12 6 0 -3.431707 -0.911676 1.166125 13 1 0 1.850237 2.516142 -0.579412 14 1 0 1.007737 1.033250 -1.237406 15 1 0 -2.885486 -0.829206 2.085645 16 1 0 -4.435758 -1.286184 1.204234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082352 0.000000 3 H 1.080062 1.746418 0.000000 4 C 1.552944 2.160254 2.135287 0.000000 5 H 2.173189 2.497255 3.031509 1.076510 0.000000 6 H 2.167073 3.047404 2.472615 1.079086 1.754926 7 C 2.526881 2.736933 2.697315 1.525179 2.128684 8 H 3.089559 2.930576 3.413134 2.238179 2.433245 9 C 1.544955 2.149082 2.135910 2.639724 2.914658 10 H 2.229637 2.728170 2.387314 3.535248 3.947841 11 C 2.573118 3.072002 3.353940 3.141692 3.002010 12 C 3.329635 3.690166 3.075998 2.497330 3.297315 13 H 3.531771 3.997615 4.190368 4.190656 4.050553 14 H 2.853869 3.278897 3.789824 2.921046 2.446194 15 H 3.430505 4.045972 2.984221 2.712493 3.648103 16 H 4.250531 4.441082 3.947762 3.481157 4.179015 6 7 8 9 10 6 H 0.000000 7 C 2.138450 0.000000 8 H 3.049918 1.073190 0.000000 9 C 2.874238 3.952380 4.517233 0.000000 10 H 3.683981 4.713751 5.316629 1.072949 0.000000 11 C 3.258017 4.617284 5.105014 1.324036 2.048429 12 C 2.649777 1.320946 2.072824 4.732519 5.328199 13 H 4.202637 5.672905 6.174892 2.078557 2.347417 14 H 3.077414 4.383781 4.768579 2.099910 3.021577 15 H 2.467330 2.083583 3.032322 4.638161 5.124206 16 H 3.705537 2.087432 2.404544 5.715002 6.276605 11 12 13 14 15 11 C 0.000000 12 C 5.527737 0.000000 13 H 1.072165 6.534201 0.000000 14 H 1.066319 5.410025 1.828041 0.000000 15 H 5.454078 1.072695 6.381298 5.446889 0.000000 16 H 6.541374 1.072299 7.559948 6.401017 1.840939 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 -0.448103 0.612353 0.376697 2 1 0 -0.390666 0.692101 1.454578 3 1 0 -0.014214 1.507995 -0.042946 4 6 0 0.434400 -0.579215 -0.084812 5 1 0 0.073285 -1.497145 0.346319 6 1 0 0.399396 -0.658578 -1.160406 7 6 0 1.879563 -0.370839 0.355932 8 1 0 2.166408 -0.733624 1.324355 9 6 0 -1.937297 0.578602 -0.033241 10 1 0 -2.396786 1.535288 -0.190849 11 6 0 -2.704440 -0.489896 -0.184486 12 6 0 2.769560 0.248632 -0.398428 13 1 0 -3.734537 -0.374951 -0.458757 14 1 0 -2.343255 -1.481694 -0.033099 15 1 0 2.503410 0.612717 -1.371712 16 1 0 3.774865 0.400072 -0.057466 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9620033 1.5033385 1.4351053 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0386066471 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) = -231.686675357 A.U. after 13 cycles Convg = 0.2249D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012478986 0.003965987 0.001894164 2 1 -0.002565650 0.002085124 -0.000891445 3 1 -0.002890061 0.001958928 0.000973983 4 6 -0.007100551 0.002704448 -0.002039427 5 1 0.005203270 -0.001030808 -0.003453298 6 1 0.003273412 -0.000138630 0.001008738 7 6 0.003522297 0.000492814 0.010291629 8 1 0.000656414 0.001867384 -0.002429057 9 6 0.000538294 -0.012050069 -0.007078104 10 1 -0.004107929 0.001605856 0.002544598 11 6 -0.012946766 0.004605567 0.007759856 12 6 0.002247315 0.001743158 -0.010310854 13 1 0.002027969 -0.001288106 -0.001650983 14 1 0.001786691 -0.004667558 -0.002539215 15 1 -0.001825270 -0.001398234 0.002816533 16 1 -0.000298423 -0.000455860 0.003102882 ------------------------------------------------------------------- Cartesian Forces: Max 0.012946766 RMS 0.004765401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016735464 RMS 0.003763341 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.23D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00236 0.00237 0.00242 0.01233 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03615 Eigenvalues --- 0.04241 0.05309 0.05414 0.08904 0.09840 Eigenvalues --- 0.12498 0.13197 0.15098 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16104 0.21155 0.21982 Eigenvalues --- 0.22024 0.26057 0.28268 0.28519 0.35374 Eigenvalues --- 0.36434 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39386 Eigenvalues --- 0.52222 0.547291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.82562097D-03. Quartic linear search produced a step of -0.10446. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.07833900 RMS(Int)= 0.00231713 Iteration 2 RMS(Cart)= 0.00326941 RMS(Int)= 0.00006034 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00006023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04535 0.00288 -0.00244 0.01143 0.00899 2.05434 R2 2.04102 0.00256 -0.00199 0.00974 0.00776 2.04878 R3 2.93464 -0.00360 -0.00256 -0.00354 -0.00610 2.92854 R4 2.91954 -0.01674 -0.00098 -0.04126 -0.04224 2.87730 R5 2.03431 0.00537 -0.00129 0.01372 0.01244 2.04675 R6 2.03918 0.00261 -0.00179 0.00938 0.00759 2.04677 R7 2.88217 -0.00462 0.00293 -0.01867 -0.01574 2.86643 R8 2.02803 0.00155 -0.00063 0.00456 0.00393 2.03197 R9 2.49623 -0.00383 0.00676 -0.02137 -0.01461 2.48162 R10 2.02758 0.00251 -0.00058 0.00636 0.00578 2.03336 R11 2.50207 -0.00893 0.00615 -0.02696 -0.02081 2.48126 R12 2.02610 0.00086 -0.00043 0.00271 0.00229 2.02838 R13 2.01505 0.00535 0.00073 0.00899 0.00972 2.02477 R14 2.02710 0.00138 -0.00053 0.00399 0.00346 2.03056 R15 2.02635 0.00055 -0.00045 0.00215 0.00170 2.02805 A1 1.88022 -0.00288 0.00318 -0.01126 -0.00796 1.87226 A2 1.89899 0.00365 0.00122 0.00063 0.00184 1.90083 A3 1.89337 0.00364 0.00180 -0.00380 -0.00194 1.89142 A4 1.86766 0.00480 0.00449 0.01631 0.02091 1.88857 A5 1.87785 0.00405 0.00342 0.01296 0.01650 1.89435 A6 2.03997 -0.01282 -0.01351 -0.01475 -0.02821 2.01176 A7 1.92263 -0.00101 -0.00125 -0.00745 -0.00875 1.91388 A8 1.91157 0.00001 -0.00010 -0.00270 -0.00285 1.90872 A9 1.92597 -0.00127 -0.00160 0.00227 0.00068 1.92665 A10 1.90244 -0.00118 0.00086 -0.01497 -0.01423 1.88821 A11 1.89507 0.00205 0.00163 0.01145 0.01309 1.90816 A12 1.90586 0.00142 0.00050 0.01144 0.01194 1.91780 A13 2.05764 -0.00519 0.00384 -0.02885 -0.02501 2.03264 A14 2.13821 0.00541 -0.00458 0.02829 0.02372 2.16193 A15 2.08722 -0.00022 0.00075 0.00047 0.00122 2.08844 A16 2.01783 -0.00152 0.00800 -0.02814 -0.02019 1.99764 A17 2.22235 -0.00596 -0.01337 0.00973 -0.00369 2.21867 A18 2.04277 0.00749 0.00539 0.01876 0.02410 2.06688 A19 2.09367 0.00286 0.00008 0.01303 0.01304 2.10671 A20 2.13901 -0.00007 -0.00466 0.00959 0.00487 2.14388 A21 2.05044 -0.00278 0.00459 -0.02241 -0.01788 2.03256 A22 2.10616 0.00243 -0.00123 0.01373 0.01250 2.11866 A23 2.11333 0.00193 -0.00198 0.01303 0.01105 2.12438 A24 2.06369 -0.00436 0.00321 -0.02677 -0.02357 2.04013 D1 1.06662 0.00030 -0.00203 0.03682 0.03475 1.10137 D2 -3.12426 -0.00177 -0.00181 0.01206 0.01028 -3.11398 D3 -1.02566 -0.00080 -0.00225 0.02591 0.02367 -1.00199 D4 3.09364 0.00131 0.00501 0.03258 0.03756 3.13120 D5 -1.09724 -0.00076 0.00523 0.00782 0.01308 -1.08416 D6 1.00136 0.00021 0.00479 0.02168 0.02647 1.02783 D7 -1.08422 0.00186 0.00387 0.05230 0.05614 -1.02808 D8 1.00808 -0.00021 0.00409 0.02754 0.03166 1.03974 D9 3.10669 0.00076 0.00365 0.04140 0.04505 -3.13145 D10 1.53135 0.00031 0.00412 -0.07143 -0.06747 1.46389 D11 -1.58634 -0.00005 0.00162 -0.09001 -0.08835 -1.67469 D12 -0.49817 -0.00033 -0.00266 -0.06309 -0.06584 -0.56401 D13 2.66732 -0.00070 -0.00515 -0.08167 -0.08672 2.58060 D14 -2.59810 -0.00121 -0.00208 -0.08456 -0.08669 -2.68479 D15 0.56738 -0.00157 -0.00457 -0.10314 -0.10757 0.45981 D16 1.54715 -0.00104 0.00247 -0.07325 -0.07078 1.47637 D17 -1.57821 -0.00088 0.00077 -0.06713 -0.06637 -1.64458 D18 -0.56168 -0.00032 0.00398 -0.07272 -0.06874 -0.63041 D19 2.59615 -0.00016 0.00228 -0.06660 -0.06433 2.53182 D20 -2.63400 -0.00091 0.00167 -0.06791 -0.06623 -2.70024 D21 0.52383 -0.00075 -0.00002 -0.06180 -0.06183 0.46200 D22 -0.02334 -0.00040 0.00244 -0.01131 -0.00888 -0.03222 D23 3.11979 -0.00015 0.00228 -0.00500 -0.00274 3.11706 D24 3.13475 -0.00019 0.00071 -0.00484 -0.00411 3.13063 D25 -0.00530 0.00006 0.00055 0.00147 0.00203 -0.00327 D26 3.12380 0.00012 0.00186 0.00865 0.01065 3.13445 D27 -0.00541 -0.00073 0.00057 -0.01167 -0.01096 -0.01637 D28 0.00640 -0.00014 -0.00067 -0.00960 -0.01042 -0.00402 D29 -3.12281 -0.00099 -0.00196 -0.02992 -0.03203 3.12834 Item Value Threshold Converged? Maximum Force 0.016735 0.000450 NO RMS Force 0.003763 0.000300 NO Maximum Displacement 0.235855 0.001800 NO RMS Displacement 0.077943 0.001200 NO Predicted change in Energy=-2.099843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498176 1.590999 0.065180 2 1 0 -2.134597 1.985622 -0.722884 3 1 0 -1.961313 1.846963 1.011438 4 6 0 -1.454877 0.046214 -0.050545 5 1 0 -1.004933 -0.235972 -0.994477 6 1 0 -0.844876 -0.356778 0.748583 7 6 0 -2.856047 -0.529212 0.029678 8 1 0 -3.415371 -0.558241 -0.888212 9 6 0 -0.146357 2.286914 -0.016077 10 1 0 -0.104634 3.238867 0.483762 11 6 0 0.934416 1.850602 -0.620721 12 6 0 -3.408076 -0.959297 1.140904 13 1 0 1.836319 2.432581 -0.618784 14 1 0 0.975338 0.908441 -1.129337 15 1 0 -2.871266 -0.952290 2.071704 16 1 0 -4.411276 -1.339952 1.161989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087108 0.000000 3 H 1.084166 1.748464 0.000000 4 C 1.549718 2.162259 2.151042 0.000000 5 H 2.168867 2.507066 3.045813 1.083091 0.000000 6 H 2.165105 3.052120 2.484351 1.083102 1.754558 7 C 2.518008 2.722357 2.722243 1.516848 2.135768 8 H 3.033780 2.852885 3.392339 2.215985 2.434206 9 C 1.522602 2.131538 2.131528 2.595024 2.838904 10 H 2.198327 2.673456 2.379726 3.507374 3.882040 11 C 2.540740 3.073680 3.324034 3.047890 2.873075 12 C 3.362872 3.710526 3.159902 2.499117 3.295170 13 H 3.506412 3.997347 4.174036 4.104828 3.915997 14 H 2.830376 3.316206 3.753353 2.795205 2.291144 15 H 3.518499 4.121133 3.128578 2.739910 3.660298 16 H 4.275466 4.449209 4.022613 3.483101 4.179987 6 7 8 9 10 6 H 0.000000 7 C 2.142748 0.000000 8 H 3.054035 1.075271 0.000000 9 C 2.839321 3.908335 4.420632 0.000000 10 H 3.680591 4.687737 5.221237 1.076008 0.000000 11 C 3.148555 4.522625 4.979430 1.313024 2.055915 12 C 2.662130 1.313215 2.068384 4.745029 5.382299 13 H 4.103538 5.586682 6.049616 2.077372 2.373394 14 H 2.905261 4.253196 4.635475 2.097078 3.033037 15 H 2.492296 2.085449 3.035199 4.719789 5.267030 16 H 3.722465 2.087622 2.409611 5.721148 6.322400 11 12 13 14 15 11 C 0.000000 12 C 5.464072 0.000000 13 H 1.073374 6.488837 0.000000 14 H 1.071462 5.277950 1.823446 0.000000 15 H 5.439538 1.074524 6.391982 5.339040 0.000000 16 H 6.475655 1.073198 7.512363 6.270651 1.830163 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 -0.465239 0.694056 0.295124 2 1 0 -0.392964 0.914213 1.357250 3 1 0 -0.053710 1.543406 -0.238415 4 6 0 0.408500 -0.546140 -0.021296 5 1 0 0.023418 -1.408143 0.509505 6 1 0 0.363967 -0.755311 -1.083075 7 6 0 1.845895 -0.300333 0.396199 8 1 0 2.085941 -0.496205 1.425869 9 6 0 -1.937862 0.561345 -0.068311 10 1 0 -2.432732 1.495190 -0.270379 11 6 0 -2.636584 -0.547170 -0.152067 12 6 0 2.776596 0.149284 -0.413846 13 1 0 -3.677576 -0.520549 -0.412372 14 1 0 -2.212819 -1.515639 0.022646 15 1 0 2.569961 0.344911 -1.450010 16 1 0 3.778677 0.331880 -0.075845 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9457205 1.5322079 1.4607473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2603100695 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) = -231.688885957 A.U. after 13 cycles Convg = 0.2117D-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 0.004233895 0.000465898 -0.001294228 2 1 -0.001395395 0.000547095 0.001031921 3 1 -0.000920364 -0.000235481 -0.000673250 4 6 -0.002756772 0.000848955 -0.000459991 5 1 0.000804392 -0.000358110 -0.000060826 6 1 0.000840611 0.000716520 0.000008964 7 6 0.004038487 0.001231913 -0.002461650 8 1 -0.000129174 0.001480292 -0.000736310 9 6 -0.005568739 -0.000527596 0.003592118 10 1 -0.000884290 0.001069791 -0.000793674 11 6 0.002670205 -0.001325109 -0.000226723 12 6 -0.001199079 -0.001776447 0.001944234 13 1 0.000593124 -0.000728392 -0.000937480 14 1 0.000530165 -0.000848261 -0.000827775 15 1 -0.000828146 -0.000522841 0.000857681 16 1 -0.000028919 -0.000038228 0.001036991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568739 RMS 0.001657887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005004034 RMS 0.001306867 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.05D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00203 0.00239 0.00243 0.01251 0.01276 Eigenvalues --- 0.02678 0.02682 0.02686 0.02721 0.03761 Eigenvalues --- 0.04198 0.05309 0.05426 0.08839 0.09652 Eigenvalues --- 0.12523 0.13042 0.15003 0.15998 0.16000 Eigenvalues --- 0.16000 0.16079 0.16234 0.21402 0.21986 Eigenvalues --- 0.22196 0.26388 0.28022 0.28626 0.32196 Eigenvalues --- 0.36997 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.37796 Eigenvalues --- 0.54150 0.647601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48818838D-03. Quartic linear search produced a step of 0.36439. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.11945400 RMS(Int)= 0.00639229 Iteration 2 RMS(Cart)= 0.00847127 RMS(Int)= 0.00004520 Iteration 3 RMS(Cart)= 0.00003247 RMS(Int)= 0.00003599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 0.00027 0.00328 0.00074 0.00402 2.05835 R2 2.04878 -0.00025 0.00283 -0.00068 0.00215 2.05093 R3 2.92854 -0.00157 -0.00222 -0.00253 -0.00476 2.92379 R4 2.87730 -0.00348 -0.01539 -0.00373 -0.01912 2.85818 R5 2.04675 0.00048 0.00453 -0.00006 0.00447 2.05122 R6 2.04677 0.00021 0.00277 0.00042 0.00319 2.04995 R7 2.86643 -0.00182 -0.00574 -0.00529 -0.01102 2.85541 R8 2.03197 0.00066 0.00143 0.00142 0.00286 2.03483 R9 2.48162 0.00488 -0.00532 0.00670 0.00138 2.48300 R10 2.03336 0.00054 0.00211 0.00079 0.00289 2.03625 R11 2.48126 0.00500 -0.00758 0.00839 0.00081 2.48207 R12 2.02838 0.00010 0.00083 0.00015 0.00098 2.02937 R13 2.02477 0.00116 0.00354 0.00083 0.00437 2.02915 R14 2.03056 0.00033 0.00126 0.00059 0.00185 2.03241 R15 2.02805 0.00006 0.00062 0.00016 0.00078 2.02883 A1 1.87226 -0.00118 -0.00290 -0.01103 -0.01396 1.85830 A2 1.90083 0.00071 0.00067 0.00046 0.00106 1.90189 A3 1.89142 0.00153 -0.00071 0.00848 0.00769 1.89912 A4 1.88857 0.00099 0.00762 -0.00273 0.00496 1.89353 A5 1.89435 0.00133 0.00601 0.00304 0.00913 1.90348 A6 2.01176 -0.00330 -0.01028 0.00073 -0.00954 2.00222 A7 1.91388 -0.00047 -0.00319 -0.00344 -0.00666 1.90722 A8 1.90872 -0.00035 -0.00104 -0.00100 -0.00211 1.90661 A9 1.92665 0.00041 0.00025 0.00395 0.00420 1.93085 A10 1.88821 -0.00018 -0.00519 -0.00279 -0.00806 1.88016 A11 1.90816 0.00011 0.00477 -0.00208 0.00271 1.91087 A12 1.91780 0.00046 0.00435 0.00519 0.00953 1.92733 A13 2.03264 -0.00160 -0.00911 -0.00650 -0.01564 2.01699 A14 2.16193 0.00144 0.00864 0.00502 0.01362 2.17555 A15 2.08844 0.00015 0.00045 0.00123 0.00164 2.09008 A16 1.99764 0.00069 -0.00736 0.00056 -0.00687 1.99076 A17 2.21867 -0.00245 -0.00134 -0.00136 -0.00278 2.21588 A18 2.06688 0.00176 0.00878 0.00073 0.00944 2.07632 A19 2.10671 0.00137 0.00475 0.00584 0.01055 2.11725 A20 2.14388 -0.00012 0.00177 0.00145 0.00318 2.14707 A21 2.03256 -0.00125 -0.00652 -0.00715 -0.01370 2.01886 A22 2.11866 0.00101 0.00455 0.00461 0.00917 2.12782 A23 2.12438 0.00053 0.00402 0.00246 0.00649 2.13086 A24 2.04013 -0.00154 -0.00859 -0.00704 -0.01564 2.02449 D1 1.10137 0.00044 0.01266 -0.02317 -0.01053 1.09084 D2 -3.11398 -0.00027 0.00375 -0.02920 -0.02542 -3.13941 D3 -1.00199 0.00034 0.00862 -0.02089 -0.01226 -1.01425 D4 3.13120 -0.00005 0.01369 -0.03749 -0.02381 3.10738 D5 -1.08416 -0.00075 0.00477 -0.04352 -0.03871 -1.12287 D6 1.02783 -0.00014 0.00965 -0.03521 -0.02554 1.00229 D7 -1.02808 0.00019 0.02046 -0.03513 -0.01473 -1.04281 D8 1.03974 -0.00051 0.01154 -0.04115 -0.02962 1.01012 D9 -3.13145 0.00010 0.01642 -0.03285 -0.01646 3.13528 D10 1.46389 -0.00069 -0.02458 -0.13262 -0.15721 1.30668 D11 -1.67469 -0.00037 -0.03219 -0.10484 -0.13704 -1.81173 D12 -0.56401 -0.00083 -0.02399 -0.12575 -0.14976 -0.71377 D13 2.58060 -0.00051 -0.03160 -0.09797 -0.12959 2.45101 D14 -2.68479 -0.00087 -0.03159 -0.12500 -0.15656 -2.84136 D15 0.45981 -0.00055 -0.03920 -0.09722 -0.13639 0.32342 D16 1.47637 -0.00087 -0.02579 -0.13073 -0.15650 1.31987 D17 -1.64458 -0.00066 -0.02418 -0.11680 -0.14103 -1.78560 D18 -0.63041 -0.00062 -0.02505 -0.12762 -0.15264 -0.78305 D19 2.53182 -0.00041 -0.02344 -0.11369 -0.13716 2.39466 D20 -2.70024 -0.00074 -0.02414 -0.12607 -0.15016 -2.85040 D21 0.46200 -0.00053 -0.02253 -0.11214 -0.13468 0.32732 D22 -0.03222 -0.00015 -0.00324 -0.00750 -0.01078 -0.04301 D23 3.11706 -0.00026 -0.00100 -0.01282 -0.01386 3.10320 D24 3.13063 0.00009 -0.00150 0.00694 0.00548 3.13612 D25 -0.00327 -0.00003 0.00074 0.00162 0.00241 -0.00086 D26 3.13445 -0.00042 0.00388 -0.02343 -0.01955 3.11490 D27 -0.01637 -0.00002 -0.00399 -0.00432 -0.00831 -0.02468 D28 -0.00402 -0.00009 -0.00380 0.00532 0.00153 -0.00249 D29 3.12834 0.00031 -0.01167 0.02444 0.01277 3.14111 Item Value Threshold Converged? Maximum Force 0.005004 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.408915 0.001800 NO RMS Displacement 0.119252 0.001200 NO Predicted change in Energy=-1.099085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512556 1.635855 0.036570 2 1 0 -2.156161 2.026834 -0.750411 3 1 0 -1.977344 1.909228 0.978444 4 6 0 -1.476949 0.092290 -0.063283 5 1 0 -1.045569 -0.195239 -1.016937 6 1 0 -0.838657 -0.301991 0.720229 7 6 0 -2.870144 -0.480988 0.053028 8 1 0 -3.490062 -0.376575 -0.821193 9 6 0 -0.160735 2.307263 -0.060391 10 1 0 -0.148915 3.324484 0.294868 11 6 0 0.945741 1.788922 -0.542253 12 6 0 -3.359024 -1.042273 1.135805 13 1 0 1.854607 2.358979 -0.589645 14 1 0 1.007646 0.783071 -0.912968 15 1 0 -2.769506 -1.168679 2.026423 16 1 0 -4.368099 -1.405721 1.183914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089234 0.000000 3 H 1.085305 1.742052 0.000000 4 C 1.547201 2.162391 2.153335 0.000000 5 H 2.163529 2.498411 3.046067 1.085457 0.000000 6 H 2.162586 3.053199 2.500554 1.084788 1.752699 7 C 2.514824 2.728453 2.714151 1.511015 2.134374 8 H 2.948926 2.749669 3.279009 2.201564 2.459013 9 C 1.512485 2.129905 2.130182 2.576535 2.821422 10 H 2.185796 2.608743 2.411095 3.512695 3.861770 11 C 2.530156 3.117969 3.297184 2.996231 2.850883 12 C 3.433677 3.797909 3.262692 2.503448 3.271672 13 H 3.500406 4.027708 4.164736 4.063767 3.888139 14 H 2.824939 3.403388 3.708885 2.715208 2.276750 15 H 3.661263 4.277651 3.346534 2.761814 3.630645 16 H 4.326859 4.518486 4.092287 3.486873 4.165119 6 7 8 9 10 6 H 0.000000 7 C 2.145725 0.000000 8 H 3.067815 1.076783 0.000000 9 C 2.806626 3.889486 4.343527 0.000000 10 H 3.715912 4.684569 5.109471 1.077538 0.000000 11 C 3.024873 4.479713 4.944040 1.313453 2.063249 12 C 2.659506 1.313945 2.071272 4.783234 5.484574 13 H 4.006271 5.549929 6.008524 2.084320 2.393463 14 H 2.693238 4.191450 4.645706 2.101229 3.042249 15 H 2.487060 2.092208 3.042293 4.821063 5.482180 16 H 3.726954 2.092344 2.418790 5.747735 6.400528 11 12 13 14 15 11 C 0.000000 12 C 5.418722 0.000000 13 H 1.073894 6.459694 0.000000 14 H 1.073777 5.157244 1.818066 0.000000 15 H 5.398941 1.075505 6.377351 5.168774 0.000000 16 H 6.436016 1.073612 7.486024 6.171415 1.822502 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 -0.493839 0.776235 0.149766 2 1 0 -0.417414 1.254167 1.125559 3 1 0 -0.098544 1.484305 -0.571528 4 6 0 0.399131 -0.487204 0.137218 5 1 0 0.035273 -1.190550 0.879599 6 1 0 0.327994 -0.965605 -0.833780 7 6 0 1.834322 -0.127819 0.444197 8 1 0 2.048320 0.089114 1.476964 9 6 0 -1.953176 0.522354 -0.155995 10 1 0 -2.504348 1.406044 -0.432382 11 6 0 -2.585010 -0.627376 -0.092249 12 6 0 2.788625 -0.030801 -0.453771 13 1 0 -3.634642 -0.700008 -0.307298 14 1 0 -2.100270 -1.547340 0.175502 15 1 0 2.614803 -0.243987 -1.493505 16 1 0 3.788511 0.261527 -0.194129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7271003 1.5404075 1.4693263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5707859431 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) = -231.690028116 A.U. after 13 cycles Convg = 0.3918D-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 -0.000813347 -0.002145448 -0.000358850 2 1 0.000493723 0.000289089 0.000824686 3 1 0.000372370 -0.000561333 0.000018505 4 6 0.000510503 -0.000517066 -0.000146015 5 1 -0.000472959 -0.000138925 0.000425595 6 1 -0.000809019 0.000520832 -0.000065203 7 6 0.000941871 0.001969910 -0.002529990 8 1 -0.000309377 0.000424667 0.000320575 9 6 -0.003562894 0.004071557 0.000696866 10 1 0.000658777 -0.000179852 -0.000898412 11 6 0.004204088 -0.002449236 -0.001250233 12 6 -0.000689622 -0.002223407 0.003134201 13 1 -0.000293179 -0.000000233 0.000501977 14 1 -0.000410040 0.000602983 0.000403452 15 1 0.000051332 0.000410000 -0.000479838 16 1 0.000127773 -0.000073538 -0.000597316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204088 RMS 0.001396625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003804390 RMS 0.000737524 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.04D+00 RLast= 5.11D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00122 0.00241 0.00253 0.01267 0.01431 Eigenvalues --- 0.02681 0.02683 0.02707 0.02822 0.03776 Eigenvalues --- 0.04170 0.05412 0.05504 0.08911 0.09668 Eigenvalues --- 0.12575 0.13020 0.15925 0.15999 0.16000 Eigenvalues --- 0.16034 0.16112 0.16580 0.21595 0.22011 Eigenvalues --- 0.22532 0.26404 0.28057 0.28632 0.34055 Eigenvalues --- 0.37172 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37318 0.37377 0.39304 Eigenvalues --- 0.54301 0.635471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.20271752D-04. Quartic linear search produced a step of 0.69739. Iteration 1 RMS(Cart)= 0.15522954 RMS(Int)= 0.02147805 Iteration 2 RMS(Cart)= 0.03363332 RMS(Int)= 0.00059411 Iteration 3 RMS(Cart)= 0.00102504 RMS(Int)= 0.00005122 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00005122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 -0.00078 0.00280 -0.00125 0.00155 2.05990 R2 2.05093 -0.00028 0.00150 0.00096 0.00246 2.05338 R3 2.92379 -0.00039 -0.00332 -0.00022 -0.00353 2.92025 R4 2.85818 0.00148 -0.01333 0.00536 -0.00797 2.85021 R5 2.05122 -0.00053 0.00312 -0.00012 0.00300 2.05421 R6 2.04995 -0.00071 0.00222 -0.00130 0.00092 2.05087 R7 2.85541 -0.00032 -0.00769 -0.00243 -0.01012 2.84529 R8 2.03483 -0.00004 0.00199 -0.00006 0.00194 2.03676 R9 2.48300 0.00269 0.00096 -0.00039 0.00057 2.48357 R10 2.03625 -0.00046 0.00202 -0.00125 0.00076 2.03701 R11 2.48207 0.00380 0.00056 0.00156 0.00213 2.48419 R12 2.02937 -0.00027 0.00068 -0.00068 0.00001 2.02937 R13 2.02915 -0.00073 0.00305 -0.00258 0.00047 2.02961 R14 2.03241 -0.00042 0.00129 -0.00127 0.00002 2.03243 R15 2.02883 -0.00012 0.00054 -0.00015 0.00040 2.02923 A1 1.85830 0.00022 -0.00974 0.00069 -0.00905 1.84925 A2 1.90189 -0.00026 0.00074 -0.00117 -0.00041 1.90148 A3 1.89912 -0.00063 0.00537 -0.00975 -0.00439 1.89473 A4 1.89353 -0.00042 0.00346 -0.00113 0.00230 1.89583 A5 1.90348 -0.00039 0.00637 -0.00347 0.00287 1.90635 A6 2.00222 0.00141 -0.00666 0.01402 0.00735 2.00957 A7 1.90722 -0.00008 -0.00464 0.00062 -0.00403 1.90319 A8 1.90661 0.00005 -0.00147 0.00210 0.00059 1.90720 A9 1.93085 0.00025 0.00293 -0.00024 0.00267 1.93352 A10 1.88016 0.00024 -0.00562 0.00448 -0.00117 1.87899 A11 1.91087 -0.00022 0.00189 -0.00259 -0.00068 1.91019 A12 1.92733 -0.00023 0.00665 -0.00420 0.00243 1.92976 A13 2.01699 0.00038 -0.01091 0.00150 -0.00948 2.00751 A14 2.17555 -0.00037 0.00950 0.00033 0.00976 2.18531 A15 2.09008 0.00000 0.00115 -0.00092 0.00015 2.09024 A16 1.99076 0.00111 -0.00479 0.00323 -0.00178 1.98899 A17 2.21588 -0.00054 -0.00194 0.00385 0.00170 2.21758 A18 2.07632 -0.00057 0.00658 -0.00612 0.00025 2.07657 A19 2.11725 -0.00019 0.00736 -0.00296 0.00432 2.12158 A20 2.14707 -0.00031 0.00222 -0.00038 0.00176 2.14882 A21 2.01886 0.00050 -0.00955 0.00339 -0.00625 2.01262 A22 2.12782 -0.00024 0.00639 -0.00222 0.00417 2.13199 A23 2.13086 -0.00041 0.00452 -0.00265 0.00187 2.13273 A24 2.02449 0.00065 -0.01090 0.00484 -0.00607 2.01842 D1 1.09084 -0.00014 -0.00734 0.00039 -0.00696 1.08388 D2 -3.13941 0.00012 -0.01773 0.00736 -0.01036 3.13342 D3 -1.01425 0.00002 -0.00855 0.00335 -0.00520 -1.01944 D4 3.10738 -0.00025 -0.01661 -0.00003 -0.01666 3.09072 D5 -1.12287 0.00002 -0.02699 0.00694 -0.02005 -1.14292 D6 1.00229 -0.00008 -0.01781 0.00293 -0.01489 0.98740 D7 -1.04281 -0.00011 -0.01027 0.00422 -0.00606 -1.04887 D8 1.01012 0.00016 -0.02066 0.01119 -0.00945 1.00068 D9 3.13528 0.00006 -0.01148 0.00718 -0.00429 3.13099 D10 1.30668 -0.00057 -0.10964 -0.13356 -0.24317 1.06351 D11 -1.81173 -0.00090 -0.09557 -0.18241 -0.27798 -2.08971 D12 -0.71377 -0.00027 -0.10444 -0.12715 -0.23157 -0.94534 D13 2.45101 -0.00060 -0.09037 -0.17599 -0.26639 2.18463 D14 -2.84136 -0.00040 -0.10918 -0.13277 -0.24195 -3.08331 D15 0.32342 -0.00074 -0.09512 -0.18162 -0.27676 0.04666 D16 1.31987 -0.00035 -0.10914 -0.07486 -0.18402 1.13585 D17 -1.78560 -0.00058 -0.09835 -0.10438 -0.20274 -1.98835 D18 -0.78305 -0.00026 -0.10645 -0.07381 -0.18026 -0.96330 D19 2.39466 -0.00049 -0.09565 -0.10333 -0.19898 2.19568 D20 -2.85040 -0.00028 -0.10472 -0.07517 -0.17987 -3.03027 D21 0.32732 -0.00051 -0.09393 -0.10468 -0.19860 0.12872 D22 -0.04301 0.00029 -0.00752 0.02226 0.01474 -0.02826 D23 3.10320 0.00038 -0.00967 0.03027 0.02061 3.12381 D24 3.13612 0.00004 0.00382 -0.00846 -0.00463 3.13149 D25 -0.00086 0.00014 0.00168 -0.00045 0.00123 0.00037 D26 3.11490 0.00052 -0.01363 0.04689 0.03323 -3.13506 D27 -0.02468 0.00012 -0.00579 0.01636 0.01054 -0.01413 D28 -0.00249 0.00015 0.00107 -0.00421 -0.00312 -0.00561 D29 3.14111 -0.00025 0.00890 -0.03473 -0.02580 3.11531 Item Value Threshold Converged? Maximum Force 0.003804 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.719320 0.001800 NO RMS Displacement 0.177895 0.001200 NO Predicted change in Energy=-9.878755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521756 1.681447 -0.001974 2 1 0 -2.194673 2.078981 -0.761819 3 1 0 -1.946063 1.973160 0.954884 4 6 0 -1.519706 0.138692 -0.091133 5 1 0 -1.144449 -0.159729 -1.066729 6 1 0 -0.844735 -0.262547 0.658030 7 6 0 -2.908896 -0.409370 0.100686 8 1 0 -3.614576 -0.142462 -0.669019 9 6 0 -0.172253 2.334579 -0.166680 10 1 0 -0.186420 3.405510 -0.044760 11 6 0 0.970848 1.737710 -0.421991 12 6 0 -3.299349 -1.145728 1.116841 13 1 0 1.885661 2.292221 -0.516294 14 1 0 1.065408 0.673559 -0.532320 15 1 0 -2.625789 -1.442075 1.901207 16 1 0 -4.308980 -1.498490 1.213271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.086604 1.737836 0.000000 4 C 1.545331 2.161047 2.154345 0.000000 5 H 2.160091 2.491538 3.046099 1.087042 0.000000 6 H 2.161729 3.053041 2.509866 1.085276 1.753623 7 C 2.511217 2.728722 2.707980 1.505661 2.130364 8 H 2.855081 2.638095 3.145926 2.191228 2.501999 9 C 1.508267 2.123606 2.129538 2.577452 2.824327 10 H 2.181134 2.511360 2.479366 3.528725 3.830557 11 C 2.528371 3.201949 3.234129 2.978118 2.913836 12 C 3.522002 3.892098 3.403686 2.505207 3.222385 13 H 3.499723 4.093272 4.116828 4.051540 3.936572 14 H 2.826752 3.557529 3.601347 2.676480 2.421452 15 H 3.820651 4.435697 3.608516 2.773384 3.556321 16 H 4.399708 4.601040 4.207433 3.487389 4.123704 6 7 8 9 10 6 H 0.000000 7 C 2.143116 0.000000 8 H 3.073678 1.077808 0.000000 9 C 2.806678 3.884579 4.270557 0.000000 10 H 3.792352 4.688959 4.972932 1.077942 0.000000 11 C 2.909264 4.464926 4.962075 1.314578 2.064735 12 C 2.648706 1.314247 2.072488 4.851669 5.635017 13 H 3.919304 5.537783 6.016944 2.087830 2.399016 14 H 2.437597 4.167556 4.752560 2.103446 3.044396 15 H 2.471624 2.094875 3.045119 4.955715 5.765101 16 H 3.719790 2.093862 2.421574 5.805961 6.528962 11 12 13 14 15 11 C 0.000000 12 C 5.377435 0.000000 13 H 1.073898 6.432026 0.000000 14 H 1.074026 5.008058 1.814701 0.000000 15 H 5.333299 1.075516 6.335808 4.901316 0.000000 16 H 6.404971 1.073822 7.465551 6.053836 1.819222 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 -0.531014 0.818478 -0.054320 2 1 0 -0.435643 1.585976 0.713838 3 1 0 -0.183196 1.274677 -0.977150 4 6 0 0.403934 -0.360995 0.296059 5 1 0 0.093170 -0.790098 1.245246 6 1 0 0.306981 -1.132208 -0.461341 7 6 0 1.832803 0.102355 0.399281 8 1 0 2.031666 0.791210 1.204018 9 6 0 -1.989151 0.459956 -0.196325 10 1 0 -2.615463 1.284408 -0.496275 11 6 0 -2.536883 -0.720001 -0.007092 12 6 0 2.805045 -0.253162 -0.410409 13 1 0 -3.590805 -0.878138 -0.139378 14 1 0 -1.972861 -1.591305 0.269022 15 1 0 2.651838 -0.944569 -1.219865 16 1 0 3.805914 0.120261 -0.301270 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4833401 1.5460362 1.4578091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5214718529 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) = -231.690798428 A.U. after 13 cycles Convg = 0.5038D-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 -0.003786790 -0.001580034 -0.001500535 2 1 0.001028662 -0.000474520 0.000561958 3 1 0.001173051 -0.000210424 0.000443687 4 6 0.003530312 0.000628567 0.000006037 5 1 -0.000184295 0.000477371 0.000551560 6 1 -0.001603516 -0.000268066 -0.000051264 7 6 -0.001509977 0.000889298 -0.002355116 8 1 -0.000298109 -0.000231942 0.000831653 9 6 -0.000475289 0.003535824 0.001553209 10 1 0.000549107 -0.000516777 -0.001244250 11 6 0.003732915 -0.002736775 0.000639336 12 6 -0.000402116 -0.002820667 0.003020253 13 1 -0.000838576 0.000831398 -0.000089186 14 1 -0.001265838 0.000815903 -0.000746554 15 1 0.000387200 0.001109459 -0.000615039 16 1 -0.000036741 0.000551386 -0.001005750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786790 RMS 0.001523839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002346410 RMS 0.000761022 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 7.80D-01 RLast= 7.87D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00164 0.00245 0.00287 0.01272 0.01491 Eigenvalues --- 0.02682 0.02683 0.02708 0.02995 0.03748 Eigenvalues --- 0.04154 0.05405 0.05515 0.08937 0.09743 Eigenvalues --- 0.12662 0.13082 0.15980 0.16000 0.16000 Eigenvalues --- 0.16048 0.16180 0.16517 0.21645 0.22032 Eigenvalues --- 0.22313 0.26517 0.28287 0.28652 0.33934 Eigenvalues --- 0.37182 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37260 0.37372 0.38937 Eigenvalues --- 0.54293 0.610231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16774010D-04. Quartic linear search produced a step of -0.01225. Iteration 1 RMS(Cart)= 0.03523153 RMS(Int)= 0.00052456 Iteration 2 RMS(Cart)= 0.00065485 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 -0.00120 -0.00002 -0.00255 -0.00257 2.05733 R2 2.05338 -0.00012 -0.00003 0.00043 0.00040 2.05379 R3 2.92025 -0.00036 0.00004 -0.00138 -0.00134 2.91891 R4 2.85021 0.00235 0.00010 0.00592 0.00602 2.85623 R5 2.05421 -0.00069 -0.00004 -0.00090 -0.00094 2.05327 R6 2.05087 -0.00093 -0.00001 -0.00199 -0.00200 2.04888 R7 2.84529 0.00188 0.00012 0.00498 0.00510 2.85039 R8 2.03676 -0.00046 -0.00002 -0.00094 -0.00096 2.03580 R9 2.48357 0.00175 -0.00001 0.00167 0.00166 2.48523 R10 2.03701 -0.00066 -0.00001 -0.00147 -0.00148 2.03553 R11 2.48419 0.00195 -0.00003 0.00182 0.00179 2.48598 R12 2.02937 -0.00028 0.00000 -0.00063 -0.00063 2.02875 R13 2.02961 -0.00084 -0.00001 -0.00191 -0.00191 2.02770 R14 2.03243 -0.00051 0.00000 -0.00124 -0.00124 2.03119 R15 2.02923 -0.00024 0.00000 -0.00050 -0.00050 2.02873 A1 1.84925 0.00053 0.00011 0.00515 0.00525 1.85451 A2 1.90148 -0.00015 0.00001 0.00143 0.00143 1.90291 A3 1.89473 -0.00034 0.00005 -0.00261 -0.00256 1.89216 A4 1.89583 -0.00013 -0.00003 -0.00065 -0.00068 1.89515 A5 1.90635 -0.00059 -0.00004 -0.00605 -0.00609 1.90026 A6 2.00957 0.00067 -0.00009 0.00303 0.00294 2.01251 A7 1.90319 -0.00046 0.00005 -0.00169 -0.00164 1.90155 A8 1.90720 0.00056 -0.00001 0.00494 0.00493 1.91213 A9 1.93352 0.00052 -0.00003 0.00161 0.00158 1.93510 A10 1.87899 0.00030 0.00001 0.00311 0.00312 1.88210 A11 1.91019 0.00010 0.00001 0.00132 0.00133 1.91152 A12 1.92976 -0.00101 -0.00003 -0.00917 -0.00920 1.92056 A13 2.00751 0.00135 0.00012 0.00538 0.00549 2.01301 A14 2.18531 -0.00122 -0.00012 -0.00345 -0.00357 2.18173 A15 2.09024 -0.00014 0.00000 -0.00192 -0.00192 2.08831 A16 1.98899 0.00112 0.00002 0.00435 0.00427 1.99325 A17 2.21758 -0.00075 -0.00002 -0.00180 -0.00193 2.21565 A18 2.07657 -0.00036 0.00000 -0.00228 -0.00239 2.07418 A19 2.12158 -0.00079 -0.00005 -0.00428 -0.00449 2.11708 A20 2.14882 -0.00064 -0.00002 -0.00287 -0.00305 2.14577 A21 2.01262 0.00145 0.00008 0.00772 0.00764 2.02025 A22 2.13199 -0.00074 -0.00005 -0.00384 -0.00392 2.12808 A23 2.13273 -0.00076 -0.00002 -0.00395 -0.00399 2.12874 A24 2.01842 0.00151 0.00007 0.00790 0.00795 2.02637 D1 1.08388 -0.00013 0.00009 0.04395 0.04404 1.12792 D2 3.13342 0.00028 0.00013 0.04954 0.04967 -3.10009 D3 -1.01944 -0.00027 0.00006 0.04240 0.04246 -0.97698 D4 3.09072 0.00036 0.00020 0.05045 0.05066 3.14138 D5 -1.14292 0.00077 0.00025 0.05604 0.05629 -1.08663 D6 0.98740 0.00021 0.00018 0.04890 0.04908 1.03648 D7 -1.04887 -0.00004 0.00007 0.04415 0.04422 -1.00465 D8 1.00068 0.00037 0.00012 0.04974 0.04985 1.05053 D9 3.13099 -0.00019 0.00005 0.04260 0.04265 -3.10954 D10 1.06351 -0.00026 0.00298 -0.05959 -0.05663 1.00688 D11 -2.08971 0.00017 0.00341 -0.03233 -0.02890 -2.11862 D12 -0.94534 -0.00039 0.00284 -0.06105 -0.05823 -1.00357 D13 2.18463 0.00004 0.00326 -0.03378 -0.03051 2.15412 D14 -3.08331 -0.00024 0.00296 -0.05764 -0.05469 -3.13800 D15 0.04666 0.00018 0.00339 -0.03037 -0.02696 0.01969 D16 1.13585 -0.00021 0.00225 -0.03967 -0.03741 1.09844 D17 -1.98835 -0.00020 0.00248 -0.03990 -0.03741 -2.02576 D18 -0.96330 -0.00003 0.00221 -0.03944 -0.03723 -1.00053 D19 2.19568 -0.00002 0.00244 -0.03967 -0.03723 2.15845 D20 -3.03027 0.00016 0.00220 -0.03852 -0.03632 -3.06659 D21 0.12872 0.00017 0.00243 -0.03875 -0.03632 0.09240 D22 -0.02826 0.00044 -0.00018 0.01466 0.01448 -0.01379 D23 3.12381 0.00005 -0.00025 0.00253 0.00227 3.12608 D24 3.13149 0.00044 0.00006 0.01435 0.01441 -3.13729 D25 0.00037 0.00004 -0.00002 0.00222 0.00221 0.00258 D26 -3.13506 -0.00048 -0.00041 -0.02109 -0.02147 3.12666 D27 -0.01413 0.00063 -0.00013 0.01346 0.01336 -0.00077 D28 -0.00561 -0.00003 0.00004 0.00743 0.00744 0.00183 D29 3.11531 0.00108 0.00032 0.04198 0.04227 -3.12560 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.135911 0.001800 NO RMS Displacement 0.035182 0.001200 NO Predicted change in Energy=-1.650753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515314 1.684341 0.017150 2 1 0 -2.202152 2.078458 -0.729961 3 1 0 -1.913897 1.981429 0.983610 4 6 0 -1.515686 0.141768 -0.062390 5 1 0 -1.118275 -0.161917 -1.026973 6 1 0 -0.866028 -0.261442 0.706306 7 6 0 -2.911993 -0.404518 0.102094 8 1 0 -3.613392 -0.114914 -0.662589 9 6 0 -0.168237 2.341118 -0.179099 10 1 0 -0.187822 3.416287 -0.116682 11 6 0 0.975743 1.740553 -0.426566 12 6 0 -3.311280 -1.167706 1.095909 13 1 0 1.881311 2.300509 -0.564182 14 1 0 1.068032 0.675327 -0.516753 15 1 0 -2.643736 -1.475225 1.880220 16 1 0 -4.323002 -1.518608 1.172106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088692 0.000000 3 H 1.086818 1.740354 0.000000 4 C 1.544623 2.160476 2.153380 0.000000 5 H 2.157893 2.506449 3.044568 1.086545 0.000000 6 H 2.163927 3.053395 2.491064 1.084218 1.754364 7 C 2.514212 2.713183 2.732400 1.508362 2.133325 8 H 2.846278 2.609026 3.161156 2.196928 2.522023 9 C 1.511452 2.123499 2.128050 2.581933 2.808317 10 H 2.186272 2.494680 2.499759 3.533929 3.807613 11 C 2.530891 3.210178 3.224382 2.982609 2.892194 12 C 3.538840 3.886071 3.447078 2.506100 3.213645 13 H 3.500668 4.092855 4.111092 4.056051 3.908354 14 H 2.824330 3.564875 3.584535 2.677074 2.396088 15 H 3.837607 4.431332 3.644864 2.767833 3.536041 16 H 4.413153 4.588545 4.253185 3.487385 4.116654 6 7 8 9 10 6 H 0.000000 7 C 2.138110 0.000000 8 H 3.073005 1.077299 0.000000 9 C 2.836225 3.891758 4.258515 0.000000 10 H 3.829225 4.697609 4.949942 1.077158 0.000000 11 C 2.946778 4.471611 4.955666 1.315526 2.063492 12 C 2.636733 1.315125 2.071705 4.880185 5.677972 13 H 3.965552 5.544083 6.002976 2.085806 2.393017 14 H 2.472649 4.170088 4.749892 2.101721 3.041396 15 H 2.451854 2.092870 3.042459 4.993332 5.826322 16 H 3.707844 2.092144 2.416611 5.829692 6.566116 11 12 13 14 15 11 C 0.000000 12 C 5.399488 0.000000 13 H 1.073566 6.461225 0.000000 14 H 1.073013 5.017551 1.817936 0.000000 15 H 5.363126 1.074861 6.380229 4.914018 0.000000 16 H 6.422973 1.073555 7.489583 6.060432 1.822977 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 -0.535100 0.815137 -0.074338 2 1 0 -0.425443 1.589977 0.682529 3 1 0 -0.209190 1.257506 -1.012030 4 6 0 0.406039 -0.360658 0.268627 5 1 0 0.085517 -0.807397 1.205788 6 1 0 0.334720 -1.119458 -0.502518 7 6 0 1.832384 0.112667 0.397696 8 1 0 2.014096 0.817713 1.191714 9 6 0 -1.999928 0.459302 -0.184547 10 1 0 -2.639441 1.291294 -0.427619 11 6 0 -2.542003 -0.725071 -0.000094 12 6 0 2.823371 -0.256339 -0.384182 13 1 0 -3.601536 -0.873480 -0.089011 14 1 0 -1.969446 -1.595036 0.258166 15 1 0 2.682547 -0.954142 -1.189517 16 1 0 3.819599 0.122793 -0.256476 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6437355 1.5375263 1.4467908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3174005555 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) = -231.690930935 A.U. after 11 cycles Convg = 0.1632D-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 -0.001490863 -0.000426819 0.000446341 2 1 0.000476845 -0.000249231 0.000215975 3 1 0.000218835 -0.000129538 -0.000004350 4 6 0.001497122 0.000495434 -0.000127370 5 1 -0.000362001 0.000050234 0.000253706 6 1 -0.000236402 -0.000030152 -0.000093993 7 6 -0.000644320 0.000790600 -0.001192882 8 1 0.000033453 -0.000309271 0.000058386 9 6 -0.000566399 0.001228090 -0.001191990 10 1 0.000200714 -0.000212655 0.000656295 11 6 0.001313424 -0.001032956 -0.001125099 12 6 -0.000241022 -0.000711956 0.001657771 13 1 -0.000158791 0.000233279 0.000489561 14 1 -0.000301056 0.000094432 0.000670067 15 1 0.000199504 0.000109751 -0.000301320 16 1 0.000060958 0.000100757 -0.000411099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657771 RMS 0.000656147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001057732 RMS 0.000335037 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 8.03D-01 RLast= 2.11D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.00250 0.00292 0.01277 0.01629 Eigenvalues --- 0.02673 0.02682 0.02689 0.03627 0.04114 Eigenvalues --- 0.04174 0.05333 0.05400 0.08810 0.09745 Eigenvalues --- 0.12492 0.13083 0.14320 0.15991 0.16000 Eigenvalues --- 0.16001 0.16052 0.16239 0.21208 0.21873 Eigenvalues --- 0.22073 0.26020 0.27825 0.28457 0.34127 Eigenvalues --- 0.36716 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37246 0.37378 0.38673 Eigenvalues --- 0.54302 0.591601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.91282965D-05. Quartic linear search produced a step of -0.13934. Iteration 1 RMS(Cart)= 0.01253546 RMS(Int)= 0.00006315 Iteration 2 RMS(Cart)= 0.00009804 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 -0.00054 0.00036 -0.00219 -0.00183 2.05550 R2 2.05379 -0.00012 -0.00006 -0.00031 -0.00036 2.05343 R3 2.91891 -0.00049 0.00019 -0.00182 -0.00163 2.91728 R4 2.85623 0.00063 -0.00084 0.00427 0.00343 2.85966 R5 2.05327 -0.00037 0.00013 -0.00137 -0.00123 2.05204 R6 2.04888 -0.00020 0.00028 -0.00117 -0.00089 2.04799 R7 2.85039 0.00053 -0.00071 0.00396 0.00325 2.85364 R8 2.03580 -0.00015 0.00013 -0.00074 -0.00061 2.03519 R9 2.48523 0.00100 -0.00023 0.00244 0.00221 2.48744 R10 2.03553 -0.00018 0.00021 -0.00092 -0.00071 2.03482 R11 2.48598 0.00106 -0.00025 0.00248 0.00223 2.48822 R12 2.02875 -0.00008 0.00009 -0.00037 -0.00028 2.02846 R13 2.02770 -0.00018 0.00027 -0.00102 -0.00075 2.02695 R14 2.03119 -0.00013 0.00017 -0.00068 -0.00050 2.03069 R15 2.02873 -0.00012 0.00007 -0.00047 -0.00040 2.02832 A1 1.85451 0.00006 -0.00073 0.00361 0.00288 1.85738 A2 1.90291 0.00011 -0.00020 0.00122 0.00102 1.90393 A3 1.89216 0.00016 0.00036 0.00075 0.00111 1.89327 A4 1.89515 0.00014 0.00009 -0.00044 -0.00035 1.89480 A5 1.90026 0.00011 0.00085 -0.00258 -0.00174 1.89853 A6 2.01251 -0.00055 -0.00041 -0.00207 -0.00249 2.01002 A7 1.90155 0.00010 0.00023 0.00072 0.00095 1.90250 A8 1.91213 0.00002 -0.00069 0.00202 0.00133 1.91346 A9 1.93510 0.00010 -0.00022 0.00086 0.00064 1.93574 A10 1.88210 0.00007 -0.00043 0.00175 0.00131 1.88342 A11 1.91152 -0.00014 -0.00019 -0.00056 -0.00075 1.91077 A12 1.92056 -0.00014 0.00128 -0.00471 -0.00343 1.91713 A13 2.01301 0.00050 -0.00077 0.00440 0.00363 2.01664 A14 2.18173 -0.00067 0.00050 -0.00417 -0.00367 2.17806 A15 2.08831 0.00017 0.00027 -0.00019 0.00007 2.08839 A16 1.99325 0.00033 -0.00059 0.00283 0.00220 1.99546 A17 2.21565 -0.00050 0.00027 -0.00259 -0.00236 2.21329 A18 2.07418 0.00018 0.00033 -0.00004 0.00025 2.07443 A19 2.11708 -0.00020 0.00063 -0.00263 -0.00202 2.11507 A20 2.14577 -0.00030 0.00043 -0.00259 -0.00218 2.14359 A21 2.02025 0.00051 -0.00106 0.00535 0.00428 2.02453 A22 2.12808 -0.00020 0.00055 -0.00243 -0.00189 2.12619 A23 2.12874 -0.00029 0.00056 -0.00288 -0.00232 2.12642 A24 2.02637 0.00049 -0.00111 0.00532 0.00421 2.03058 D1 1.12792 -0.00019 -0.00614 -0.00089 -0.00703 1.12089 D2 -3.10009 -0.00004 -0.00692 0.00280 -0.00412 -3.10421 D3 -0.97698 -0.00014 -0.00592 -0.00120 -0.00712 -0.98410 D4 3.14138 0.00002 -0.00706 0.00381 -0.00325 3.13812 D5 -1.08663 0.00017 -0.00784 0.00750 -0.00035 -1.08698 D6 1.03648 0.00007 -0.00684 0.00349 -0.00335 1.03313 D7 -1.00465 -0.00011 -0.00616 -0.00136 -0.00752 -1.01216 D8 1.05053 0.00004 -0.00695 0.00234 -0.00461 1.04592 D9 -3.10954 -0.00005 -0.00594 -0.00167 -0.00761 -3.11715 D10 1.00688 0.00032 0.00789 0.00086 0.00875 1.01563 D11 -2.11862 -0.00017 0.00403 -0.01442 -0.01040 -2.12901 D12 -1.00357 0.00010 0.00811 -0.00244 0.00568 -0.99789 D13 2.15412 -0.00039 0.00425 -0.01772 -0.01347 2.14065 D14 -3.13800 0.00020 0.00762 0.00159 0.00921 -3.12879 D15 0.01969 -0.00028 0.00376 -0.01369 -0.00994 0.00975 D16 1.09844 0.00014 0.00521 0.01171 0.01693 1.11536 D17 -2.02576 0.00004 0.00521 0.00933 0.01454 -2.01122 D18 -1.00053 0.00005 0.00519 0.01063 0.01582 -0.98472 D19 2.15845 -0.00004 0.00519 0.00825 0.01343 2.17189 D20 -3.06659 0.00014 0.00506 0.01166 0.01672 -3.04987 D21 0.09240 0.00004 0.00506 0.00928 0.01434 0.10674 D22 -0.01379 -0.00005 -0.00202 0.00238 0.00036 -0.01343 D23 3.12608 0.00018 -0.00032 0.00423 0.00391 3.12999 D24 -3.13729 -0.00015 -0.00201 -0.00014 -0.00215 -3.13944 D25 0.00258 0.00008 -0.00031 0.00171 0.00140 0.00398 D26 3.12666 0.00063 0.00299 0.01493 0.01791 -3.13861 D27 -0.00077 -0.00025 -0.00186 0.00376 0.00189 0.00111 D28 0.00183 0.00012 -0.00104 -0.00100 -0.00202 -0.00020 D29 -3.12560 -0.00076 -0.00589 -0.01217 -0.01805 3.13953 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.040568 0.001800 NO RMS Displacement 0.012555 0.001200 NO Predicted change in Energy=-3.819343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519312 1.685529 0.011659 2 1 0 -2.205977 2.083048 -0.732388 3 1 0 -1.914046 1.977556 0.981020 4 6 0 -1.518490 0.144182 -0.074603 5 1 0 -1.128340 -0.155612 -1.042625 6 1 0 -0.865483 -0.262882 0.688543 7 6 0 -2.914115 -0.406019 0.098177 8 1 0 -3.620224 -0.129719 -0.666640 9 6 0 -0.169543 2.341614 -0.182393 10 1 0 -0.183425 3.415679 -0.107242 11 6 0 0.974816 1.736123 -0.422271 12 6 0 -3.304424 -1.162083 1.102497 13 1 0 1.884108 2.293709 -0.542715 14 1 0 1.061953 0.670471 -0.507691 15 1 0 -2.629880 -1.456876 1.885338 16 1 0 -4.313345 -1.519260 1.183537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087721 0.000000 3 H 1.086626 1.741299 0.000000 4 C 1.543758 2.159750 2.152223 0.000000 5 H 2.157353 2.503826 3.043498 1.085891 0.000000 6 H 2.163785 3.052762 2.490901 1.083748 1.754293 7 C 2.515459 2.717858 2.731479 1.510081 2.133806 8 H 2.858154 2.626928 3.172764 2.200640 2.520223 9 C 1.513268 2.125187 2.128230 2.580694 2.809880 10 H 2.189098 2.501486 2.499513 3.533575 3.810764 11 C 2.532099 3.214650 3.220720 2.978543 2.895991 12 C 3.533475 3.886421 3.435875 2.506283 3.217122 13 H 3.501497 4.099897 4.104595 4.051822 3.914579 14 H 2.821878 3.567245 3.575096 2.668938 2.401240 15 H 3.823446 4.423036 3.622918 2.764045 3.538486 16 H 4.410282 4.592210 4.245629 3.487287 4.118202 6 7 8 9 10 6 H 0.000000 7 C 2.136800 0.000000 8 H 3.072922 1.076976 0.000000 9 C 2.833065 3.893698 4.271906 0.000000 10 H 3.824955 4.701514 4.969342 1.076780 0.000000 11 C 2.935409 4.470282 4.965427 1.316707 2.064382 12 C 2.632176 1.316295 2.072523 4.873840 5.670979 13 H 3.951253 5.542763 6.015483 2.085572 2.392310 14 H 2.452985 4.163535 4.752721 2.101219 3.040969 15 H 2.443571 2.092614 3.042157 4.975670 5.804938 16 H 3.702871 2.091687 2.415449 5.826080 6.563229 11 12 13 14 15 11 C 0.000000 12 C 5.388544 0.000000 13 H 1.073416 6.447487 0.000000 14 H 1.072615 5.001621 1.819908 0.000000 15 H 5.339863 1.074594 6.351253 4.886904 0.000000 16 H 6.414108 1.073343 7.478443 6.045577 1.824958 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 -0.533552 0.817979 -0.074007 2 1 0 -0.425024 1.598859 0.675383 3 1 0 -0.206885 1.249127 -1.016428 4 6 0 0.404192 -0.355913 0.280683 5 1 0 0.086092 -0.790107 1.223789 6 1 0 0.331092 -1.123328 -0.481052 7 6 0 1.834441 0.113776 0.399532 8 1 0 2.028368 0.815553 1.193117 9 6 0 -1.999641 0.459697 -0.184449 10 1 0 -2.639801 1.285559 -0.444455 11 6 0 -2.537610 -0.727947 -0.000583 12 6 0 2.816199 -0.260233 -0.393501 13 1 0 -3.594813 -0.881485 -0.105312 14 1 0 -1.960074 -1.594040 0.257949 15 1 0 2.661445 -0.956678 -1.197098 16 1 0 3.815420 0.112388 -0.271943 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5551536 1.5405087 1.4501570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3200944559 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) = -231.690967251 A.U. after 10 cycles Convg = 0.4627D-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 -0.000011518 -0.000005964 0.000251329 2 1 -0.000011299 -0.000024883 -0.000030176 3 1 0.000040945 0.000037646 -0.000039209 4 6 -0.000141658 -0.000009273 -0.000061547 5 1 -0.000065154 -0.000053853 -0.000040923 6 1 0.000097845 0.000047952 0.000042367 7 6 -0.000069072 -0.000069018 0.000112307 8 1 0.000072098 -0.000055868 -0.000073014 9 6 0.000299270 -0.000268978 0.000007776 10 1 -0.000071890 0.000034090 -0.000064072 11 6 -0.000297288 0.000155523 0.000181934 12 6 0.000174223 0.000295737 -0.000201747 13 1 -0.000011961 -0.000006614 -0.000081700 14 1 -0.000000047 -0.000020003 -0.000008567 15 1 0.000009329 -0.000068323 -0.000030160 16 1 -0.000013824 0.000011831 0.000035400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299270 RMS 0.000115743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000344789 RMS 0.000084327 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 9.51D-01 RLast= 5.58D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00233 0.00293 0.01276 0.01655 Eigenvalues --- 0.02680 0.02684 0.02751 0.03761 0.04119 Eigenvalues --- 0.04253 0.05229 0.05400 0.08844 0.09714 Eigenvalues --- 0.12813 0.12959 0.14424 0.15989 0.16001 Eigenvalues --- 0.16006 0.16053 0.16262 0.20846 0.21953 Eigenvalues --- 0.22077 0.26109 0.28139 0.28452 0.34102 Eigenvalues --- 0.36785 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37250 0.37374 0.38818 Eigenvalues --- 0.54310 0.614911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.00790724D-06. Quartic linear search produced a step of -0.04538. Iteration 1 RMS(Cart)= 0.00740194 RMS(Int)= 0.00002655 Iteration 2 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05550 0.00002 0.00008 -0.00011 -0.00003 2.05546 R2 2.05343 -0.00004 0.00002 -0.00003 -0.00001 2.05342 R3 2.91728 -0.00009 0.00007 -0.00053 -0.00045 2.91683 R4 2.85966 -0.00012 -0.00016 -0.00001 -0.00016 2.85950 R5 2.05204 0.00003 0.00006 -0.00001 0.00005 2.05208 R6 2.04799 0.00007 0.00004 0.00013 0.00017 2.04816 R7 2.85364 -0.00022 -0.00015 -0.00045 -0.00059 2.85305 R8 2.03519 -0.00001 0.00003 -0.00006 -0.00004 2.03515 R9 2.48744 -0.00034 -0.00010 -0.00050 -0.00060 2.48683 R10 2.03482 0.00003 0.00003 0.00001 0.00004 2.03486 R11 2.48822 -0.00034 -0.00010 -0.00048 -0.00058 2.48763 R12 2.02846 0.00000 0.00001 -0.00003 -0.00002 2.02844 R13 2.02695 0.00002 0.00003 -0.00007 -0.00004 2.02691 R14 2.03069 0.00000 0.00002 -0.00005 -0.00002 2.03067 R15 2.02832 0.00001 0.00002 -0.00001 0.00001 2.02833 A1 1.85738 -0.00001 -0.00013 0.00048 0.00035 1.85774 A2 1.90393 -0.00004 -0.00005 -0.00071 -0.00076 1.90317 A3 1.89327 0.00005 -0.00005 -0.00018 -0.00023 1.89304 A4 1.89480 0.00012 0.00002 0.00103 0.00104 1.89585 A5 1.89853 0.00000 0.00008 -0.00013 -0.00005 1.89848 A6 2.01002 -0.00011 0.00011 -0.00042 -0.00030 2.00972 A7 1.90250 0.00011 -0.00004 0.00070 0.00065 1.90315 A8 1.91346 -0.00008 -0.00006 -0.00038 -0.00044 1.91302 A9 1.93574 -0.00008 -0.00003 -0.00016 -0.00019 1.93555 A10 1.88342 0.00000 -0.00006 0.00038 0.00033 1.88374 A11 1.91077 -0.00007 0.00003 -0.00080 -0.00076 1.91001 A12 1.91713 0.00012 0.00016 0.00027 0.00042 1.91755 A13 2.01664 0.00000 -0.00016 0.00018 0.00002 2.01665 A14 2.17806 -0.00012 0.00017 -0.00074 -0.00057 2.17749 A15 2.08839 0.00012 0.00000 0.00057 0.00056 2.08895 A16 1.99546 -0.00005 -0.00010 -0.00030 -0.00040 1.99506 A17 2.21329 -0.00003 0.00011 0.00001 0.00012 2.21341 A18 2.07443 0.00007 -0.00001 0.00029 0.00028 2.07472 A19 2.11507 0.00002 0.00009 -0.00015 -0.00006 2.11501 A20 2.14359 -0.00001 0.00010 -0.00021 -0.00011 2.14348 A21 2.02453 -0.00001 -0.00019 0.00036 0.00017 2.02470 A22 2.12619 0.00000 0.00009 -0.00015 -0.00006 2.12613 A23 2.12642 0.00002 0.00011 -0.00015 -0.00004 2.12638 A24 2.03058 -0.00002 -0.00019 0.00029 0.00010 2.03068 D1 1.12089 -0.00005 0.00032 0.00048 0.00080 1.12169 D2 -3.10421 -0.00003 0.00019 0.00113 0.00132 -3.10289 D3 -0.98410 0.00001 0.00032 0.00112 0.00144 -0.98266 D4 3.13812 -0.00002 0.00015 0.00123 0.00138 3.13950 D5 -1.08698 0.00000 0.00002 0.00188 0.00190 -1.08508 D6 1.03313 0.00004 0.00015 0.00187 0.00202 1.03515 D7 -1.01216 0.00000 0.00034 0.00156 0.00190 -1.01026 D8 1.04592 0.00001 0.00021 0.00221 0.00242 1.04834 D9 -3.11715 0.00006 0.00035 0.00220 0.00254 -3.11461 D10 1.01563 -0.00002 -0.00040 -0.01622 -0.01661 0.99902 D11 -2.12901 0.00002 0.00047 -0.01522 -0.01475 -2.14376 D12 -0.99789 -0.00003 -0.00026 -0.01662 -0.01688 -1.01477 D13 2.14065 0.00001 0.00061 -0.01562 -0.01501 2.12564 D14 -3.12879 -0.00011 -0.00042 -0.01757 -0.01799 3.13641 D15 0.00975 -0.00007 0.00045 -0.01657 -0.01612 -0.00637 D16 1.11536 0.00007 -0.00077 0.01170 0.01094 1.12630 D17 -2.01122 0.00006 -0.00066 0.01091 0.01025 -2.00097 D18 -0.98472 0.00003 -0.00072 0.01146 0.01074 -0.97398 D19 2.17189 0.00002 -0.00061 0.01066 0.01005 2.18194 D20 -3.04987 -0.00001 -0.00076 0.01131 0.01055 -3.03932 D21 0.10674 -0.00001 -0.00065 0.01051 0.00986 0.11660 D22 -0.01343 -0.00006 -0.00002 -0.00171 -0.00173 -0.01516 D23 3.12999 -0.00002 -0.00018 -0.00016 -0.00034 3.12966 D24 -3.13944 -0.00007 0.00010 -0.00253 -0.00244 3.14131 D25 0.00398 -0.00003 -0.00006 -0.00098 -0.00104 0.00294 D26 -3.13861 -0.00009 -0.00081 -0.00205 -0.00287 -3.14148 D27 0.00111 -0.00002 -0.00009 -0.00092 -0.00101 0.00010 D28 -0.00020 -0.00005 0.00009 -0.00101 -0.00092 -0.00112 D29 3.13953 0.00003 0.00082 0.00012 0.00094 3.14047 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.030519 0.001800 NO RMS Displacement 0.007402 0.001200 NO Predicted change in Energy=-3.593728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519223 1.684380 0.015171 2 1 0 -2.209627 2.085229 -0.723586 3 1 0 -1.908435 1.972364 0.987964 4 6 0 -1.519141 0.143757 -0.079324 5 1 0 -1.133137 -0.151629 -1.050386 6 1 0 -0.863349 -0.267152 0.679489 7 6 0 -2.914123 -0.406611 0.095362 8 1 0 -3.620072 -0.134548 -0.671093 9 6 0 -0.170436 2.340893 -0.183537 10 1 0 -0.186918 3.415685 -0.119880 11 6 0 0.974962 1.735446 -0.416774 12 6 0 -3.303350 -1.158565 1.102765 13 1 0 1.882887 2.293738 -0.543973 14 1 0 1.064121 0.669180 -0.491542 15 1 0 -2.627904 -1.450567 1.885857 16 1 0 -4.311982 -1.516140 1.185688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087705 0.000000 3 H 1.086621 1.741511 0.000000 4 C 1.543519 2.158972 2.152779 0.000000 5 H 2.157639 2.503830 3.044224 1.085916 0.000000 6 H 2.163323 3.052012 2.490540 1.083839 1.754594 7 C 2.514840 2.715926 2.732703 1.509766 2.132994 8 H 2.862346 2.630498 3.181391 2.200354 2.515750 9 C 1.513182 2.124928 2.128114 2.580169 2.809073 10 H 2.188765 2.495181 2.504818 3.532984 3.806167 11 C 2.531826 3.218399 3.216115 2.977902 2.899414 12 C 3.528216 3.879947 3.429531 2.505350 3.218664 13 H 3.501187 4.101757 4.101736 4.051187 3.915697 14 H 2.821534 3.574418 3.566975 2.668189 2.411220 15 H 3.815302 4.414295 3.611136 2.762818 3.541622 16 H 4.406013 4.586402 4.240966 3.486471 4.119098 6 7 8 9 10 6 H 0.000000 7 C 2.136896 0.000000 8 H 3.072650 1.076957 0.000000 9 C 2.833168 3.892863 4.273817 0.000000 10 H 3.828817 4.700417 4.969360 1.076801 0.000000 11 C 2.931139 4.469416 4.967484 1.316398 2.064296 12 C 2.631992 1.315976 2.072558 4.869900 5.668401 13 H 3.949282 5.541836 6.016253 2.085252 2.392220 14 H 2.441960 4.162716 4.756036 2.100862 3.040809 15 H 2.443246 2.092281 3.042088 4.969578 5.801879 16 H 3.702604 2.091381 2.415610 5.822705 6.560759 11 12 13 14 15 11 C 0.000000 12 C 5.384074 0.000000 13 H 1.073405 6.444160 0.000000 14 H 1.072596 4.995725 1.819977 0.000000 15 H 5.332301 1.074582 6.345954 4.876105 0.000000 16 H 6.410342 1.073348 7.475514 6.040795 1.825009 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 -0.531895 0.816984 -0.077908 2 1 0 -0.420674 1.603486 0.665157 3 1 0 -0.206562 1.239960 -1.024477 4 6 0 0.403921 -0.355398 0.285714 5 1 0 0.085975 -0.782049 1.232335 6 1 0 0.329370 -1.128292 -0.470449 7 6 0 1.834469 0.113227 0.401121 8 1 0 2.031344 0.812698 1.195990 9 6 0 -1.998735 0.460344 -0.182349 10 1 0 -2.639709 1.288916 -0.431592 11 6 0 -2.536442 -0.727801 -0.003217 12 6 0 2.812869 -0.259923 -0.395927 13 1 0 -3.594647 -0.879294 -0.100423 14 1 0 -1.957927 -1.596081 0.245524 15 1 0 2.654959 -0.955811 -1.199376 16 1 0 3.812757 0.111866 -0.277297 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5410811 1.5421075 1.4520196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3695772370 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) = -231.690970017 A.U. after 9 cycles Convg = 0.6707D-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 0.000040025 0.000069744 0.000037023 2 1 0.000005689 0.000044846 0.000013946 3 1 -0.000042897 -0.000048462 -0.000034934 4 6 -0.000013591 -0.000109395 0.000043965 5 1 0.000080795 0.000084903 0.000011737 6 1 0.000000644 -0.000027849 -0.000006588 7 6 0.000017651 0.000012822 -0.000065853 8 1 0.000019047 0.000029972 0.000008184 9 6 -0.000086232 0.000023451 -0.000120551 10 1 -0.000007851 0.000025292 0.000022534 11 6 0.000001888 0.000015833 -0.000018851 12 6 -0.000043680 -0.000041075 0.000004247 13 1 0.000032400 -0.000031370 0.000041697 14 1 0.000023899 -0.000034412 -0.000027274 15 1 -0.000015459 -0.000009952 0.000026477 16 1 -0.000012331 -0.000004348 0.000064243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120551 RMS 0.000043292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125478 RMS 0.000039296 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 7.70D-01 RLast= 4.79D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00182 0.00206 0.00323 0.01323 0.01662 Eigenvalues --- 0.02663 0.02688 0.02877 0.03736 0.04125 Eigenvalues --- 0.04266 0.05299 0.05401 0.08957 0.09716 Eigenvalues --- 0.12830 0.13994 0.14650 0.15976 0.16000 Eigenvalues --- 0.16047 0.16054 0.16251 0.20703 0.21935 Eigenvalues --- 0.22197 0.26051 0.28122 0.28751 0.33973 Eigenvalues --- 0.36767 0.37193 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.37249 0.37357 0.38725 Eigenvalues --- 0.54364 0.623401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.22548605D-07. Quartic linear search produced a step of -0.18638. Iteration 1 RMS(Cart)= 0.00280578 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 0.00000 0.00001 0.00002 0.00002 2.05549 R2 2.05342 -0.00003 0.00000 -0.00009 -0.00009 2.05332 R3 2.91683 0.00006 0.00008 0.00010 0.00018 2.91701 R4 2.85950 -0.00002 0.00003 -0.00003 0.00000 2.85950 R5 2.05208 0.00000 -0.00001 -0.00002 -0.00003 2.05205 R6 2.04816 0.00001 -0.00003 0.00007 0.00004 2.04820 R7 2.85305 0.00004 0.00011 -0.00009 0.00002 2.85307 R8 2.03515 -0.00001 0.00001 -0.00003 -0.00003 2.03513 R9 2.48683 0.00013 0.00011 0.00000 0.00011 2.48695 R10 2.03486 0.00003 -0.00001 0.00007 0.00006 2.03492 R11 2.48763 0.00007 0.00011 -0.00005 0.00006 2.48769 R12 2.02844 0.00001 0.00000 0.00001 0.00001 2.02845 R13 2.02691 0.00004 0.00001 0.00006 0.00007 2.02698 R14 2.03067 0.00001 0.00000 0.00003 0.00003 2.03070 R15 2.02833 0.00002 0.00000 0.00005 0.00004 2.02838 A1 1.85774 -0.00002 -0.00007 -0.00015 -0.00022 1.85752 A2 1.90317 0.00006 0.00014 0.00007 0.00021 1.90338 A3 1.89304 -0.00004 0.00004 -0.00032 -0.00027 1.89277 A4 1.89585 -0.00006 -0.00019 -0.00011 -0.00030 1.89555 A5 1.89848 0.00008 0.00001 0.00051 0.00052 1.89900 A6 2.00972 -0.00003 0.00006 -0.00002 0.00004 2.00976 A7 1.90315 -0.00007 -0.00012 -0.00036 -0.00048 1.90267 A8 1.91302 0.00005 0.00008 0.00006 0.00014 1.91316 A9 1.93555 -0.00007 0.00003 -0.00032 -0.00028 1.93527 A10 1.88374 -0.00002 -0.00006 -0.00001 -0.00008 1.88367 A11 1.91001 0.00010 0.00014 0.00035 0.00050 1.91051 A12 1.91755 0.00000 -0.00008 0.00028 0.00021 1.91776 A13 2.01665 -0.00004 0.00000 -0.00019 -0.00019 2.01646 A14 2.17749 0.00003 0.00011 -0.00007 0.00004 2.17753 A15 2.08895 0.00001 -0.00011 0.00024 0.00013 2.08908 A16 1.99506 0.00001 0.00007 -0.00011 -0.00004 1.99502 A17 2.21341 -0.00004 -0.00002 -0.00001 -0.00003 2.21338 A18 2.07472 0.00003 -0.00005 0.00012 0.00007 2.07479 A19 2.11501 0.00003 0.00001 0.00017 0.00018 2.11519 A20 2.14348 0.00001 0.00002 0.00006 0.00008 2.14356 A21 2.02470 -0.00004 -0.00003 -0.00022 -0.00025 2.02444 A22 2.12613 0.00000 0.00001 0.00000 0.00001 2.12614 A23 2.12638 0.00005 0.00001 0.00029 0.00029 2.12667 A24 2.03068 -0.00006 -0.00002 -0.00029 -0.00031 2.03037 D1 1.12169 0.00003 -0.00015 0.00284 0.00270 1.12438 D2 -3.10289 0.00000 -0.00025 0.00265 0.00240 -3.10049 D3 -0.98266 -0.00001 -0.00027 0.00283 0.00257 -0.98009 D4 3.13950 0.00001 -0.00026 0.00264 0.00239 -3.14130 D5 -1.08508 -0.00002 -0.00035 0.00245 0.00209 -1.08298 D6 1.03515 -0.00002 -0.00038 0.00263 0.00226 1.03741 D7 -1.01026 0.00005 -0.00035 0.00322 0.00286 -1.00740 D8 1.04834 0.00002 -0.00045 0.00302 0.00257 1.05091 D9 -3.11461 0.00001 -0.00047 0.00321 0.00274 -3.11187 D10 0.99902 0.00001 0.00310 -0.00016 0.00294 1.00195 D11 -2.14376 -0.00001 0.00275 -0.00111 0.00164 -2.14212 D12 -1.01477 0.00001 0.00315 -0.00008 0.00306 -1.01171 D13 2.12564 -0.00001 0.00280 -0.00103 0.00177 2.12741 D14 3.13641 0.00005 0.00335 -0.00033 0.00303 3.13943 D15 -0.00637 0.00002 0.00300 -0.00127 0.00173 -0.00464 D16 1.12630 -0.00004 -0.00204 0.00296 0.00092 1.12722 D17 -2.00097 -0.00001 -0.00191 0.00455 0.00264 -1.99833 D18 -0.97398 0.00002 -0.00200 0.00337 0.00137 -0.97261 D19 2.18194 0.00005 -0.00187 0.00497 0.00310 2.18503 D20 -3.03932 -0.00002 -0.00197 0.00301 0.00104 -3.03828 D21 0.11660 0.00001 -0.00184 0.00460 0.00277 0.11936 D22 -0.01516 -0.00001 0.00032 -0.00134 -0.00102 -0.01617 D23 3.12966 -0.00004 0.00006 -0.00195 -0.00189 3.12777 D24 3.14131 0.00002 0.00045 0.00032 0.00078 -3.14110 D25 0.00294 -0.00001 0.00019 -0.00029 -0.00009 0.00285 D26 -3.14148 0.00005 0.00053 0.00114 0.00167 -3.13981 D27 0.00010 0.00003 0.00019 0.00091 0.00109 0.00120 D28 -0.00112 0.00003 0.00017 0.00015 0.00032 -0.00079 D29 3.14047 0.00000 -0.00017 -0.00008 -0.00025 3.14021 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010494 0.001800 NO RMS Displacement 0.002806 0.001200 NO Predicted change in Energy=-5.645452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518901 1.683516 0.016551 2 1 0 -2.210076 2.084170 -0.721609 3 1 0 -1.907859 1.970923 0.989561 4 6 0 -1.517949 0.142797 -0.077981 5 1 0 -1.129889 -0.151891 -1.048418 6 1 0 -0.863224 -0.267967 0.681859 7 6 0 -2.913154 -0.407818 0.094239 8 1 0 -3.617402 -0.136514 -0.674029 9 6 0 -0.170735 2.340929 -0.183400 10 1 0 -0.187398 3.415571 -0.116769 11 6 0 0.974539 1.736295 -0.419522 12 6 0 -3.304848 -1.157515 1.102446 13 1 0 1.882391 2.294907 -0.545897 14 1 0 1.063913 0.670213 -0.497095 15 1 0 -2.631215 -1.448058 1.887662 16 1 0 -4.313920 -1.514095 1.184603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087716 0.000000 3 H 1.086573 1.741340 0.000000 4 C 1.543616 2.159219 2.152608 0.000000 5 H 2.157360 2.504710 3.043835 1.085900 0.000000 6 H 2.163523 3.052259 2.489693 1.083858 1.754549 7 C 2.514688 2.714762 2.733245 1.509780 2.133354 8 H 2.862361 2.629499 3.182979 2.200225 2.515576 9 C 1.513183 2.124736 2.128459 2.580287 2.807558 10 H 2.188765 2.495933 2.504189 3.533118 3.805659 11 C 2.531835 3.217770 3.216952 2.977983 2.896442 12 C 3.527071 3.877399 3.428038 2.505440 3.219929 13 H 3.501276 4.101654 4.102266 4.051275 3.913205 14 H 2.821621 3.573330 3.568391 2.668302 2.406778 15 H 3.813798 4.411609 3.608221 2.762958 3.543246 16 H 4.404678 4.583374 4.239401 3.486669 4.120684 6 7 8 9 10 6 H 0.000000 7 C 2.137070 0.000000 8 H 3.072655 1.076943 0.000000 9 C 2.834528 3.892757 4.272932 0.000000 10 H 3.829230 4.700274 4.969182 1.076835 0.000000 11 C 2.933851 4.469377 4.965693 1.316431 2.064395 12 C 2.632436 1.316036 2.072679 4.869823 5.667283 13 H 3.951469 5.541818 6.014644 2.085389 2.392502 14 H 2.446215 4.162798 4.753611 2.100965 3.040957 15 H 2.443843 2.092356 3.042199 4.969878 5.800421 16 H 3.703092 2.091623 2.416067 5.822252 6.559220 11 12 13 14 15 11 C 0.000000 12 C 5.385506 0.000000 13 H 1.073411 6.445440 0.000000 14 H 1.072631 4.998519 1.819868 0.000000 15 H 5.335229 1.074598 6.348593 4.881404 0.000000 16 H 6.411400 1.073371 7.476456 6.043210 1.824869 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 -0.531234 0.816467 -0.076598 2 1 0 -0.419246 1.600725 0.668737 3 1 0 -0.205476 1.242044 -1.021800 4 6 0 0.403804 -0.357871 0.283102 5 1 0 0.083800 -0.788555 1.227182 6 1 0 0.330257 -1.127411 -0.476601 7 6 0 1.834161 0.110289 0.402854 8 1 0 2.029750 0.805420 1.201819 9 6 0 -1.998448 0.461467 -0.181388 10 1 0 -2.638426 1.290815 -0.430752 11 6 0 -2.537333 -0.726403 -0.003741 12 6 0 2.813304 -0.256938 -0.396129 13 1 0 -3.595499 -0.877210 -0.102508 14 1 0 -1.959827 -1.595455 0.244798 15 1 0 2.656398 -0.947867 -1.204064 16 1 0 3.812751 0.115427 -0.275408 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5515073 1.5418082 1.4520045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3679388898 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) = -231.690970512 A.U. after 9 cycles Convg = 0.3974D-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 0.000002843 0.000039718 -0.000040352 2 1 -0.000016122 0.000000218 0.000002395 3 1 0.000005813 0.000003617 -0.000004517 4 6 0.000027151 -0.000085081 -0.000035159 5 1 0.000023008 0.000015605 0.000004781 6 1 -0.000001690 0.000002465 -0.000009881 7 6 -0.000013819 0.000060785 0.000035023 8 1 0.000006997 -0.000009745 -0.000005063 9 6 -0.000024471 0.000007185 0.000062743 10 1 -0.000002752 0.000001418 -0.000008745 11 6 -0.000001476 -0.000000608 0.000006172 12 6 -0.000021924 0.000011241 0.000004878 13 1 0.000003684 -0.000005412 -0.000015225 14 1 0.000004553 -0.000013056 -0.000002527 15 1 0.000000690 -0.000009155 0.000004737 16 1 0.000007517 -0.000019194 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085081 RMS 0.000022955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051110 RMS 0.000013877 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 8.78D-01 RLast= 1.15D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00187 0.00200 0.00340 0.01441 0.01699 Eigenvalues --- 0.02649 0.02742 0.03122 0.03837 0.04223 Eigenvalues --- 0.04334 0.05289 0.05399 0.08664 0.09717 Eigenvalues --- 0.12796 0.13870 0.14416 0.15909 0.15997 Eigenvalues --- 0.16002 0.16053 0.16258 0.20597 0.21571 Eigenvalues --- 0.22041 0.25917 0.28068 0.28607 0.33800 Eigenvalues --- 0.36779 0.37143 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37244 0.37286 0.37339 0.38420 Eigenvalues --- 0.54258 0.618111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22155638D-07. Quartic linear search produced a step of -0.10884. Iteration 1 RMS(Cart)= 0.00053266 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 0.00001 0.00000 0.00002 0.00002 2.05551 R2 2.05332 -0.00001 0.00001 -0.00004 -0.00003 2.05330 R3 2.91701 0.00003 -0.00002 0.00015 0.00013 2.91714 R4 2.85950 -0.00003 0.00000 -0.00008 -0.00008 2.85942 R5 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 R6 2.04820 -0.00001 0.00000 -0.00001 -0.00002 2.04818 R7 2.85307 0.00001 0.00000 0.00004 0.00004 2.85311 R8 2.03513 0.00000 0.00000 -0.00002 -0.00001 2.03511 R9 2.48695 0.00002 -0.00001 0.00006 0.00005 2.48699 R10 2.03492 0.00000 -0.00001 0.00002 0.00001 2.03493 R11 2.48769 0.00002 -0.00001 0.00004 0.00003 2.48772 R12 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 R13 2.02698 0.00001 -0.00001 0.00005 0.00004 2.02702 R14 2.03070 0.00001 0.00000 0.00002 0.00002 2.03071 R15 2.02838 0.00000 0.00000 0.00001 0.00000 2.02838 A1 1.85752 -0.00001 0.00002 -0.00008 -0.00005 1.85746 A2 1.90338 0.00000 -0.00002 0.00012 0.00010 1.90348 A3 1.89277 0.00002 0.00003 0.00012 0.00015 1.89292 A4 1.89555 0.00001 0.00003 -0.00010 -0.00007 1.89548 A5 1.89900 0.00000 -0.00006 -0.00001 -0.00006 1.89894 A6 2.00976 -0.00002 0.00000 -0.00006 -0.00006 2.00970 A7 1.90267 0.00000 0.00005 -0.00014 -0.00009 1.90259 A8 1.91316 0.00002 -0.00001 0.00001 0.00000 1.91315 A9 1.93527 -0.00005 0.00003 -0.00028 -0.00025 1.93502 A10 1.88367 -0.00001 0.00001 -0.00005 -0.00004 1.88363 A11 1.91051 0.00004 -0.00005 0.00043 0.00037 1.91088 A12 1.91776 0.00001 -0.00002 0.00003 0.00001 1.91777 A13 2.01646 -0.00001 0.00002 -0.00007 -0.00004 2.01641 A14 2.17753 0.00001 0.00000 0.00005 0.00004 2.17757 A15 2.08908 0.00000 -0.00001 0.00003 0.00001 2.08910 A16 1.99502 0.00001 0.00000 0.00005 0.00005 1.99507 A17 2.21338 -0.00003 0.00000 -0.00012 -0.00012 2.21326 A18 2.07479 0.00002 -0.00001 0.00007 0.00007 2.07485 A19 2.11519 0.00001 -0.00002 0.00008 0.00007 2.11525 A20 2.14356 0.00000 -0.00001 0.00001 0.00000 2.14356 A21 2.02444 -0.00001 0.00003 -0.00010 -0.00007 2.02437 A22 2.12614 0.00000 0.00000 0.00000 0.00000 2.12614 A23 2.12667 0.00001 -0.00003 0.00013 0.00009 2.12676 A24 2.03037 -0.00001 0.00003 -0.00013 -0.00010 2.03028 D1 1.12438 0.00001 -0.00029 -0.00018 -0.00047 1.12391 D2 -3.10049 0.00000 -0.00026 -0.00031 -0.00057 -3.10106 D3 -0.98009 -0.00001 -0.00028 -0.00045 -0.00073 -0.98082 D4 -3.14130 0.00001 -0.00026 -0.00026 -0.00052 3.14137 D5 -1.08298 0.00000 -0.00023 -0.00039 -0.00062 -1.08360 D6 1.03741 -0.00001 -0.00025 -0.00053 -0.00077 1.03664 D7 -1.00740 0.00000 -0.00031 -0.00039 -0.00070 -1.00810 D8 1.05091 -0.00001 -0.00028 -0.00052 -0.00080 1.05011 D9 -3.11187 -0.00002 -0.00030 -0.00066 -0.00095 -3.11283 D10 1.00195 -0.00001 -0.00032 0.00059 0.00027 1.00223 D11 -2.14212 0.00000 -0.00018 0.00094 0.00076 -2.14136 D12 -1.01171 -0.00001 -0.00033 0.00063 0.00029 -1.01141 D13 2.12741 0.00000 -0.00019 0.00097 0.00078 2.12818 D14 3.13943 0.00000 -0.00033 0.00081 0.00048 3.13991 D15 -0.00464 0.00001 -0.00019 0.00115 0.00096 -0.00368 D16 1.12722 0.00001 -0.00010 0.00108 0.00098 1.12820 D17 -1.99833 -0.00001 -0.00029 0.00061 0.00033 -1.99800 D18 -0.97261 0.00002 -0.00015 0.00115 0.00100 -0.97160 D19 2.18503 0.00000 -0.00034 0.00068 0.00035 2.18538 D20 -3.03828 0.00000 -0.00011 0.00093 0.00082 -3.03746 D21 0.11936 -0.00001 -0.00030 0.00047 0.00016 0.11953 D22 -0.01617 0.00000 0.00011 0.00007 0.00018 -0.01600 D23 3.12777 0.00002 0.00021 0.00050 0.00071 3.12848 D24 -3.14110 -0.00001 -0.00008 -0.00042 -0.00050 3.14159 D25 0.00285 0.00001 0.00001 0.00002 0.00003 0.00288 D26 -3.13981 -0.00002 -0.00018 -0.00028 -0.00047 -3.14027 D27 0.00120 -0.00001 -0.00012 -0.00010 -0.00022 0.00098 D28 -0.00079 -0.00001 -0.00004 0.00007 0.00004 -0.00076 D29 3.14021 0.00001 0.00003 0.00025 0.00028 3.14049 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001977 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-6.858181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519007 1.683511 0.016243 2 1 0 -2.209915 2.084279 -0.722122 3 1 0 -1.908397 1.970748 0.989115 4 6 0 -1.517920 0.142729 -0.078400 5 1 0 -1.129919 -0.151764 -1.048915 6 1 0 -0.863010 -0.268016 0.681276 7 6 0 -2.913158 -0.407709 0.094316 8 1 0 -3.617367 -0.137035 -0.674200 9 6 0 -0.170752 2.340903 -0.182858 10 1 0 -0.187306 3.415520 -0.115723 11 6 0 0.974425 1.736183 -0.419325 12 6 0 -3.304735 -1.157114 1.102817 13 1 0 1.882404 2.294645 -0.545474 14 1 0 1.063584 0.670117 -0.497639 15 1 0 -2.631004 -1.447406 1.888055 16 1 0 -4.313650 -1.514129 1.185035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087727 0.000000 3 H 1.086559 1.741302 0.000000 4 C 1.543686 2.159363 2.152606 0.000000 5 H 2.157356 2.504611 3.043790 1.085896 0.000000 6 H 2.163575 3.052371 2.489912 1.083849 1.754514 7 C 2.514548 2.714981 2.732630 1.509802 2.133641 8 H 2.862554 2.630105 3.182757 2.200209 2.515556 9 C 1.513142 2.124817 2.128367 2.580260 2.807748 10 H 2.188767 2.496171 2.504035 3.533141 3.805901 11 C 2.531739 3.217589 3.217047 2.977770 2.896376 12 C 3.526842 3.877584 3.427274 2.505509 3.220327 13 H 3.501230 4.101528 4.102444 4.051062 3.913114 14 H 2.821493 3.572961 3.568579 2.667970 2.406419 15 H 3.813510 4.411704 3.607496 2.763047 3.543690 16 H 4.404657 4.583829 4.238867 3.486768 4.121009 6 7 8 9 10 6 H 0.000000 7 C 2.137088 0.000000 8 H 3.072614 1.076936 0.000000 9 C 2.834150 3.892619 4.273260 0.000000 10 H 3.828867 4.700156 4.969694 1.076839 0.000000 11 C 2.933309 4.469161 4.965729 1.316447 2.064453 12 C 2.632530 1.316061 2.072702 4.869387 5.666761 13 H 3.950879 5.541612 6.014742 2.085445 2.392644 14 H 2.445751 4.162523 4.753312 2.101000 3.041024 15 H 2.443988 2.092387 3.042226 4.969185 5.799555 16 H 3.703173 2.091701 2.416186 5.822028 6.558973 11 12 13 14 15 11 C 0.000000 12 C 5.385099 0.000000 13 H 1.073414 6.444991 0.000000 14 H 1.072651 4.998244 1.819848 0.000000 15 H 5.334638 1.074607 6.347902 4.881129 0.000000 16 H 6.411103 1.073373 7.476129 6.042927 1.824825 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 -0.531187 0.816545 -0.076136 2 1 0 -0.419482 1.600639 0.669431 3 1 0 -0.205015 1.242370 -1.021067 4 6 0 0.403723 -0.357999 0.283529 5 1 0 0.083613 -0.788587 1.227613 6 1 0 0.329958 -1.127547 -0.476130 7 6 0 1.834119 0.110229 0.402821 8 1 0 2.030046 0.804767 1.202208 9 6 0 -1.998284 0.461498 -0.181798 10 1 0 -2.638189 1.290786 -0.431569 11 6 0 -2.537161 -0.726359 -0.003919 12 6 0 2.813040 -0.256810 -0.396562 13 1 0 -3.595286 -0.877323 -0.102911 14 1 0 -1.959695 -1.595277 0.245271 15 1 0 2.655882 -0.947514 -1.204652 16 1 0 3.812667 0.115068 -0.275808 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5485514 1.5419671 1.4521935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3699780159 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) = -231.690970557 A.U. after 8 cycles Convg = 0.2650D-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 0.000012286 0.000017802 0.000005758 2 1 -0.000000827 -0.000010130 -0.000001335 3 1 -0.000001329 0.000002143 0.000005890 4 6 -0.000005710 -0.000004710 0.000004171 5 1 -0.000014729 -0.000008406 0.000003973 6 1 -0.000001545 0.000007914 0.000000512 7 6 0.000007346 -0.000033140 -0.000014413 8 1 -0.000006495 0.000008340 0.000006905 9 6 -0.000000850 0.000003787 -0.000002570 10 1 0.000004749 -0.000003887 0.000001838 11 6 -0.000003590 0.000002467 -0.000002749 12 6 0.000010314 -0.000000404 -0.000019114 13 1 0.000000216 -0.000000259 -0.000000323 14 1 0.000000612 0.000003044 0.000004731 15 1 0.000000063 0.000003751 0.000003732 16 1 -0.000000511 0.000011688 0.000002994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033140 RMS 0.000008385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020989 RMS 0.000006242 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 6.48D-01 RLast= 3.35D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00192 0.00204 0.00340 0.01565 0.01706 Eigenvalues --- 0.02686 0.02814 0.03254 0.03898 0.04253 Eigenvalues --- 0.04487 0.05300 0.05387 0.08644 0.09740 Eigenvalues --- 0.13049 0.14263 0.14605 0.15916 0.15989 Eigenvalues --- 0.16003 0.16079 0.16292 0.20127 0.21613 Eigenvalues --- 0.22083 0.25938 0.27495 0.28620 0.34037 Eigenvalues --- 0.36804 0.37120 0.37227 0.37230 0.37230 Eigenvalues --- 0.37233 0.37254 0.37318 0.37341 0.38850 Eigenvalues --- 0.54611 0.625871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28996749D-08. Quartic linear search produced a step of -0.26042. Iteration 1 RMS(Cart)= 0.00023812 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 0.00000 -0.00001 0.00000 0.00000 2.05550 R2 2.05330 0.00001 0.00001 0.00001 0.00001 2.05331 R3 2.91714 0.00002 -0.00003 0.00008 0.00005 2.91719 R4 2.85942 0.00000 0.00002 -0.00003 -0.00001 2.85942 R5 2.05205 -0.00001 0.00000 -0.00001 -0.00001 2.05204 R6 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04817 R7 2.85311 -0.00001 -0.00001 -0.00001 -0.00002 2.85310 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 R9 2.48699 -0.00002 -0.00001 -0.00001 -0.00002 2.48697 R10 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R11 2.48772 -0.00001 -0.00001 0.00000 -0.00001 2.48772 R12 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R13 2.02702 0.00000 -0.00001 0.00001 0.00000 2.02701 R14 2.03071 0.00000 0.00000 0.00001 0.00000 2.03072 R15 2.02838 0.00000 0.00000 -0.00001 -0.00001 2.02837 A1 1.85746 0.00000 0.00001 0.00000 0.00001 1.85748 A2 1.90348 -0.00001 -0.00003 -0.00005 -0.00007 1.90341 A3 1.89292 0.00000 -0.00004 0.00007 0.00003 1.89294 A4 1.89548 0.00000 0.00002 0.00000 0.00002 1.89549 A5 1.89894 -0.00001 0.00002 -0.00003 -0.00001 1.89892 A6 2.00970 0.00001 0.00002 0.00001 0.00002 2.00972 A7 1.90259 0.00001 0.00002 0.00002 0.00005 1.90263 A8 1.91315 -0.00001 0.00000 -0.00003 -0.00003 1.91313 A9 1.93502 0.00001 0.00006 -0.00006 0.00001 1.93503 A10 1.88363 0.00000 0.00001 0.00002 0.00003 1.88365 A11 1.91088 -0.00002 -0.00010 0.00004 -0.00006 1.91082 A12 1.91777 0.00000 0.00000 0.00001 0.00001 1.91778 A13 2.01641 0.00001 0.00001 0.00001 0.00002 2.01644 A14 2.17757 -0.00001 -0.00001 0.00000 -0.00001 2.17756 A15 2.08910 0.00000 0.00000 -0.00001 -0.00001 2.08908 A16 1.99507 0.00000 -0.00001 0.00004 0.00002 1.99509 A17 2.21326 0.00000 0.00003 -0.00004 -0.00001 2.21325 A18 2.07485 -0.00001 -0.00002 0.00000 -0.00001 2.07484 A19 2.11525 0.00000 -0.00002 0.00002 0.00001 2.11526 A20 2.14356 0.00000 0.00000 0.00000 0.00000 2.14356 A21 2.02437 0.00000 0.00002 -0.00002 0.00000 2.02437 A22 2.12614 0.00000 0.00000 0.00001 0.00001 2.12615 A23 2.12676 0.00000 -0.00002 0.00001 -0.00001 2.12675 A24 2.03028 0.00000 0.00002 -0.00002 0.00001 2.03028 D1 1.12391 0.00000 0.00012 -0.00025 -0.00012 1.12379 D2 -3.10106 0.00000 0.00015 -0.00023 -0.00008 -3.10114 D3 -0.98082 0.00000 0.00019 -0.00027 -0.00008 -0.98090 D4 3.14137 -0.00001 0.00014 -0.00027 -0.00013 3.14123 D5 -1.08360 0.00000 0.00016 -0.00026 -0.00009 -1.08370 D6 1.03664 0.00000 0.00020 -0.00030 -0.00009 1.03654 D7 -1.00810 0.00000 0.00018 -0.00030 -0.00012 -1.00822 D8 1.05011 0.00000 0.00021 -0.00029 -0.00008 1.05004 D9 -3.11283 0.00000 0.00025 -0.00033 -0.00008 -3.11291 D10 1.00223 0.00000 -0.00007 -0.00009 -0.00016 1.00207 D11 -2.14136 0.00000 -0.00020 0.00001 -0.00019 -2.14155 D12 -1.01141 0.00000 -0.00008 -0.00011 -0.00019 -1.01160 D13 2.12818 0.00000 -0.00020 -0.00001 -0.00022 2.12797 D14 3.13991 0.00000 -0.00012 -0.00009 -0.00022 3.13969 D15 -0.00368 -0.00001 -0.00025 0.00000 -0.00025 -0.00392 D16 1.12820 0.00000 -0.00026 -0.00026 -0.00052 1.12768 D17 -1.99800 0.00001 -0.00008 -0.00002 -0.00010 -1.99810 D18 -0.97160 -0.00001 -0.00026 -0.00028 -0.00054 -0.97214 D19 2.18538 0.00000 -0.00009 -0.00003 -0.00012 2.18526 D20 -3.03746 -0.00001 -0.00021 -0.00033 -0.00054 -3.03800 D21 0.11953 0.00000 -0.00004 -0.00008 -0.00012 0.11940 D22 -0.01600 0.00000 -0.00005 -0.00005 -0.00010 -0.01609 D23 3.12848 -0.00001 -0.00018 -0.00022 -0.00040 3.12808 D24 3.14159 0.00001 0.00013 0.00020 0.00033 -3.14126 D25 0.00288 0.00000 -0.00001 0.00004 0.00003 0.00291 D26 -3.14027 0.00000 0.00012 -0.00014 -0.00002 -3.14029 D27 0.00098 0.00000 0.00006 -0.00015 -0.00009 0.00089 D28 -0.00076 0.00000 -0.00001 -0.00004 -0.00005 -0.00081 D29 3.14049 0.00000 -0.00007 -0.00004 -0.00012 3.14037 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.273729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5437 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5131 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0859 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0838 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,12) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0727 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4249 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0614 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4561 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6027 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.801 -DE/DX = 0.0 ! ! A6 A(4,1,9) 115.1471 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0101 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6157 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.8686 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9239 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.4853 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.88 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5321 -DE/DX = 0.0 ! ! A14 A(4,7,12) 124.7658 -DE/DX = 0.0 ! ! A15 A(8,7,12) 119.6964 -DE/DX = 0.0 ! ! A16 A(1,9,10) 114.309 -DE/DX = 0.0 ! ! A17 A(1,9,11) 126.8107 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8803 -DE/DX = 0.0 ! ! A19 A(9,11,13) 121.1949 -DE/DX = 0.0 ! ! A20 A(9,11,14) 122.817 -DE/DX = 0.0 ! ! A21 A(13,11,14) 115.988 -DE/DX = 0.0 ! ! A22 A(7,12,15) 121.8189 -DE/DX = 0.0 ! ! A23 A(7,12,16) 121.8546 -DE/DX = 0.0 ! ! A24 A(15,12,16) 116.3264 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.3953 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.6776 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -56.1967 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.987 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.086 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 59.395 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -57.7599 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 60.1671 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -178.3519 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 57.4235 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -122.6909 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -57.9498 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 121.9359 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 179.9037 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -0.2106 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.641 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) -114.4771 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -55.6688 -DE/DX = 0.0 ! ! D19 D(5,4,7,12) 125.2131 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -174.0335 -DE/DX = 0.0 ! ! D21 D(6,4,7,12) 6.8484 -DE/DX = 0.0 ! ! D22 D(4,7,12,15) -0.9165 -DE/DX = 0.0 ! ! D23 D(4,7,12,16) 179.2486 -DE/DX = 0.0 ! ! D24 D(8,7,12,15) -180.0003 -DE/DX = 0.0 ! ! D25 D(8,7,12,16) 0.1648 -DE/DX = 0.0 ! ! D26 D(1,9,11,13) -179.9244 -DE/DX = 0.0 ! ! D27 D(1,9,11,14) 0.0559 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -0.0434 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 179.9369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519007 1.683511 0.016243 2 1 0 -2.209915 2.084279 -0.722122 3 1 0 -1.908397 1.970748 0.989115 4 6 0 -1.517920 0.142729 -0.078400 5 1 0 -1.129919 -0.151764 -1.048915 6 1 0 -0.863010 -0.268016 0.681276 7 6 0 -2.913158 -0.407709 0.094316 8 1 0 -3.617367 -0.137035 -0.674200 9 6 0 -0.170752 2.340903 -0.182858 10 1 0 -0.187306 3.415520 -0.115723 11 6 0 0.974425 1.736183 -0.419325 12 6 0 -3.304735 -1.157114 1.102817 13 1 0 1.882404 2.294645 -0.545474 14 1 0 1.063584 0.670117 -0.497639 15 1 0 -2.631004 -1.447406 1.888055 16 1 0 -4.313650 -1.514129 1.185035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087727 0.000000 3 H 1.086559 1.741302 0.000000 4 C 1.543686 2.159363 2.152606 0.000000 5 H 2.157356 2.504611 3.043790 1.085896 0.000000 6 H 2.163575 3.052371 2.489912 1.083849 1.754514 7 C 2.514548 2.714981 2.732630 1.509802 2.133641 8 H 2.862554 2.630105 3.182757 2.200209 2.515556 9 C 1.513142 2.124817 2.128367 2.580260 2.807748 10 H 2.188767 2.496171 2.504035 3.533141 3.805901 11 C 2.531739 3.217589 3.217047 2.977770 2.896376 12 C 3.526842 3.877584 3.427274 2.505509 3.220327 13 H 3.501230 4.101528 4.102444 4.051062 3.913114 14 H 2.821493 3.572961 3.568579 2.667970 2.406419 15 H 3.813510 4.411704 3.607496 2.763047 3.543690 16 H 4.404657 4.583829 4.238867 3.486768 4.121009 6 7 8 9 10 6 H 0.000000 7 C 2.137088 0.000000 8 H 3.072614 1.076936 0.000000 9 C 2.834150 3.892619 4.273260 0.000000 10 H 3.828867 4.700156 4.969694 1.076839 0.000000 11 C 2.933309 4.469161 4.965729 1.316447 2.064453 12 C 2.632530 1.316061 2.072702 4.869387 5.666761 13 H 3.950879 5.541612 6.014742 2.085445 2.392644 14 H 2.445751 4.162523 4.753312 2.101000 3.041024 15 H 2.443988 2.092387 3.042226 4.969185 5.799555 16 H 3.703173 2.091701 2.416186 5.822028 6.558973 11 12 13 14 15 11 C 0.000000 12 C 5.385099 0.000000 13 H 1.073414 6.444991 0.000000 14 H 1.072651 4.998244 1.819848 0.000000 15 H 5.334638 1.074607 6.347902 4.881129 0.000000 16 H 6.411103 1.073373 7.476129 6.042927 1.824825 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 -0.531187 0.816545 -0.076136 2 1 0 -0.419482 1.600639 0.669431 3 1 0 -0.205015 1.242370 -1.021067 4 6 0 0.403723 -0.357999 0.283529 5 1 0 0.083613 -0.788587 1.227613 6 1 0 0.329958 -1.127547 -0.476130 7 6 0 1.834119 0.110229 0.402821 8 1 0 2.030046 0.804767 1.202208 9 6 0 -1.998284 0.461498 -0.181798 10 1 0 -2.638189 1.290786 -0.431569 11 6 0 -2.537161 -0.726359 -0.003919 12 6 0 2.813040 -0.256810 -0.396562 13 1 0 -3.595286 -0.877323 -0.102911 14 1 0 -1.959695 -1.595277 0.245271 15 1 0 2.655882 -0.947514 -1.204652 16 1 0 3.812667 0.115068 -0.275808 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5485514 1.5419671 1.4521935 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17284 -11.16970 -11.16687 -11.15760 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65816 -0.64113 -0.60017 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50328 -0.48491 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31641 0.33334 0.34890 0.37019 0.37761 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87160 0.89736 0.92708 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03593 1.07127 Alpha virt. eigenvalues -- 1.07811 1.09913 1.11734 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20392 1.29482 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39250 1.39777 1.40963 1.43595 Alpha virt. eigenvalues -- 1.44922 1.49763 1.62180 1.63100 1.67515 Alpha virt. eigenvalues -- 1.73417 1.76181 1.99737 2.08582 2.22876 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454904 0.384061 0.381414 0.243059 -0.049093 -0.042662 2 H 0.384061 0.515691 -0.027955 -0.044974 -0.001964 0.003086 3 H 0.381414 -0.027955 0.503669 -0.043921 0.003378 -0.002019 4 C 0.243059 -0.044974 -0.043921 5.442593 0.385760 0.391873 5 H -0.049093 -0.001964 0.003378 0.385760 0.505921 -0.024289 6 H -0.042662 0.003086 -0.002019 0.391873 -0.024289 0.492986 7 C -0.087245 -0.000281 0.000276 0.281994 -0.046779 -0.048439 8 H -0.000210 0.001520 0.000202 -0.040224 -0.000629 0.002179 9 C 0.270202 -0.048992 -0.046843 -0.065714 0.000400 -0.000166 10 H -0.041555 -0.000779 -0.000704 0.002252 -0.000012 -0.000008 11 C -0.070855 0.001086 0.000890 -0.005002 0.000794 0.000925 12 C 0.000865 0.000221 0.000936 -0.080880 0.001045 0.001749 13 H 0.002538 -0.000052 -0.000050 0.000052 -0.000017 -0.000016 14 H -0.002890 0.000055 0.000057 0.000924 0.000507 0.000386 15 H 0.000070 0.000004 0.000070 -0.001941 0.000060 0.002215 16 H -0.000070 0.000000 -0.000011 0.002643 -0.000061 0.000056 7 8 9 10 11 12 1 C -0.087245 -0.000210 0.270202 -0.041555 -0.070855 0.000865 2 H -0.000281 0.001520 -0.048992 -0.000779 0.001086 0.000221 3 H 0.000276 0.000202 -0.046843 -0.000704 0.000890 0.000936 4 C 0.281994 -0.040224 -0.065714 0.002252 -0.005002 -0.080880 5 H -0.046779 -0.000629 0.000400 -0.000012 0.000794 0.001045 6 H -0.048439 0.002179 -0.000166 -0.000008 0.000925 0.001749 7 C 5.262775 0.398013 0.003912 -0.000037 -0.000019 0.545339 8 H 0.398013 0.459686 -0.000039 0.000000 0.000000 -0.041039 9 C 0.003912 -0.000039 5.243234 0.403691 0.546097 -0.000027 10 H -0.000037 0.000000 0.403691 0.461661 -0.044307 0.000000 11 C -0.000019 0.000000 0.546097 -0.044307 5.208913 0.000000 12 C 0.545339 -0.041039 -0.000027 0.000000 0.000000 5.195998 13 H 0.000000 0.000000 -0.051177 -0.002687 0.397240 0.000000 14 H 0.000034 0.000000 -0.051095 0.002226 0.398957 -0.000001 15 H -0.054689 0.002308 -0.000002 0.000000 0.000000 0.399758 16 H -0.051228 -0.002104 0.000001 0.000000 0.000000 0.395943 13 14 15 16 1 C 0.002538 -0.002890 0.000070 -0.000070 2 H -0.000052 0.000055 0.000004 0.000000 3 H -0.000050 0.000057 0.000070 -0.000011 4 C 0.000052 0.000924 -0.001941 0.002643 5 H -0.000017 0.000507 0.000060 -0.000061 6 H -0.000016 0.000386 0.002215 0.000056 7 C 0.000000 0.000034 -0.054689 -0.051228 8 H 0.000000 0.000000 0.002308 -0.002104 9 C -0.051177 -0.051095 -0.000002 0.000001 10 H -0.002687 0.002226 0.000000 0.000000 11 C 0.397240 0.398957 0.000000 0.000000 12 C 0.000000 -0.000001 0.399758 0.395943 13 H 0.465274 -0.022204 0.000000 0.000000 14 H -0.022204 0.464372 0.000000 0.000000 15 H 0.000000 0.000000 0.468386 -0.021591 16 H 0.000000 0.000000 -0.021591 0.466393 Mulliken atomic charges: 1 1 C -0.442533 2 H 0.219273 3 H 0.230610 4 C -0.468494 5 H 0.224979 6 H 0.222144 7 C -0.203624 8 H 0.220338 9 C -0.203480 10 H 0.220258 11 C -0.434720 12 C -0.419907 13 H 0.211099 14 H 0.208672 15 H 0.205355 16 H 0.210031 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007350 2 H 0.000000 3 H 0.000000 4 C -0.021371 5 H 0.000000 6 H 0.000000 7 C 0.016714 8 H 0.000000 9 C 0.016778 10 H 0.000000 11 C -0.014950 12 C -0.004521 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 850.9940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0280 Y= 0.2907 Z= 0.0438 Tot= 0.2953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4135 YY= -38.1429 ZZ= -40.2030 XY= 0.2799 XZ= 0.0049 YZ= 0.8470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5063 YY= 0.7769 ZZ= -1.2832 XY= 0.2799 XZ= 0.0049 YZ= 0.8470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5915 YYY= 0.0925 ZZZ= 0.7321 XYY= -4.5122 XXY= 2.5049 XXZ= -3.7560 XZZ= 4.2732 YZZ= 0.6306 YYZ= -0.0362 XYZ= 5.0304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9742 YYYY= -142.4260 ZZZZ= -81.5546 XXXY= 13.2822 XXXZ= -0.6260 YYYX= 0.3538 YYYZ= 1.4673 ZZZX= -1.0812 ZZZY= 1.8025 XXYY= -182.6184 XXZZ= -185.1137 YYZZ= -35.7221 XXYZ= 5.6802 YYXZ= -0.7689 ZZXY= -1.9132 N-N= 2.153699780159D+02 E-N=-9.689073430956D+02 KE= 2.312797040739D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.5190073544,1.6835107 861,0.016242859|H,-2.2099153271,2.0842787431,-0.7221216903|H,-1.908397 4189,1.9707477049,0.9891152306|C,-1.5179204798,0.1427293705,-0.0784002 671|H,-1.1299194243,-0.1517643643,-1.0489154641|H,-0.8630098711,-0.268 0157976,0.6812764446|C,-2.9131579249,-0.4077090626,0.0943155115|H,-3.6 173669408,-0.1370352931,-0.6742003327|C,-0.1707519032,2.3409027214,-0. 1828578818|H,-0.1873060754,3.4155198934,-0.1157230928|C,0.9744253346,1 .7361830346,-0.4193247389|C,-3.3047346599,-1.1571139679,1.1028174216|H ,1.8824039566,2.2946450052,-0.5454739861|H,1.0635843514,0.6701165175,- 0.4976394056|H,-2.6310038654,-1.4474058168,1.8880551156|H,-4.313649917 3,-1.5141289443,1.1850354966||Version=IA32W-G03RevE.01|State=1-A|HF=-2 31.6909706|RMSD=2.650e-009|RMSF=8.385e-006|Thermal=0.|Dipole=-0.067575 9,0.091291,-0.0243718|PG=C01 [X(C6H10)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 10:17:35 2011.