Entering Link 1 = C:\G03W\l1.exe PID= 1704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\Gauche2_OPT 1.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; ------------ Gauche2_OPT1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42581 -2.56256 -0.68612 H -0.62482 -3.10099 -1.14808 H -2.42302 -2.94836 -0.72634 C -1.17728 -1.39199 -0.05007 H -1.97826 -0.85356 0.4119 C 0.25797 -0.83672 0.00782 H 0.22564 0.23213 0.04539 H 0.74968 -1.20962 0.88194 C 1.03206 -1.28311 -1.24642 H 2.02928 -0.89731 -1.20619 H 1.06439 -2.35196 -1.28398 C 0.32437 -0.74642 -2.50449 H 0.8926 -0.51985 -3.38237 C -1.01809 -0.56108 -2.49971 H -1.58632 -0.78765 -1.62183 H -1.50979 -0.18818 -3.37382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(4,15) 1.7329 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425806 -2.562562 -0.686117 2 1 0 -0.624818 -3.100989 -1.148084 3 1 0 -2.423022 -2.948362 -0.726342 4 6 0 -1.177275 -1.391989 -0.050068 5 1 0 -1.978263 -0.853562 0.411900 6 6 0 0.257970 -0.836723 0.007825 7 1 0 0.225638 0.232128 0.045391 8 1 0 0.749676 -1.209621 0.881937 9 6 0 1.032060 -1.283111 -1.246417 10 1 0 2.029276 -0.897310 -1.206193 11 1 0 1.064392 -2.351963 -1.283983 12 6 0 0.324371 -0.746417 -2.504486 13 1 0 0.892605 -0.519849 -3.382368 14 6 0 -1.018088 -0.561084 -2.499711 15 1 0 -1.586322 -0.787652 -1.621829 16 1 0 -1.509794 -0.188184 -3.373822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 2.827019 2.461624 3.870547 2.514809 3.463607 10 H 3.870547 3.450187 4.925447 3.444314 4.322095 11 H 2.569607 1.852819 3.581719 2.732978 3.791962 12 C 3.109335 2.878332 3.944429 2.948875 3.717379 13 H 4.100911 3.735890 4.893417 4.018613 4.769666 14 C 2.731533 2.903907 3.289039 2.591620 3.079766 15 H 2.012866 2.549599 2.484076 1.732909 2.072201 16 H 3.587268 3.771144 3.932140 3.550642 3.872194 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.572092 4.322095 2.272510 2.483995 14 C 2.827019 2.941697 3.870547 2.509019 3.327561 15 H 2.461624 2.665103 3.450187 2.691159 3.641061 16 H 3.870546 3.857383 4.925447 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 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 -1.469954 -0.692446 0.733937 2 1 0 -0.927187 -0.375363 1.599825 3 1 0 -2.120084 -1.540379 0.790855 4 6 0 -1.333974 -0.020102 -0.434835 5 1 0 -1.876742 -0.337184 -1.300723 6 6 0 -0.398271 1.200287 -0.516755 7 1 0 -0.004121 1.281606 -1.508185 8 1 0 -0.946943 2.087122 -0.277211 9 6 0 0.759829 1.027256 0.483477 10 1 0 1.409960 1.875188 0.426559 11 1 0 0.365679 0.945936 1.474907 12 6 0 1.549506 -0.249124 0.138713 13 1 0 2.595358 -0.306616 0.357317 14 6 0 0.919806 -1.299524 -0.441552 15 1 0 -0.126046 -1.242032 -0.660155 16 1 0 1.468479 -2.186359 -0.681098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463785 3.5072427 2.6269728 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 232.2807622666 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) = -231.630289161 A.U. after 12 cycles Convg = 0.6715D-08 -V/T = 2.0010 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 -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13692 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72356 Alpha virt. eigenvalues -- 1.84269 1.92653 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304459 0.401619 0.396448 0.543673 -0.041346 -0.088281 2 H 0.401619 0.450238 -0.017392 -0.054962 0.001838 -0.001960 3 H 0.396448 -0.017392 0.457999 -0.052855 -0.001337 0.002580 4 C 0.543673 -0.054962 -0.052855 5.536148 0.403964 0.259669 5 H -0.041346 0.001838 -0.001337 0.403964 0.430630 -0.028886 6 C -0.088281 -0.001960 0.002580 0.259669 -0.028886 5.425646 7 H 0.002975 0.000045 -0.000041 -0.047444 -0.001425 0.384268 8 H -0.000066 0.000173 -0.000058 -0.044040 0.000357 0.388068 9 C -0.013562 -0.003245 0.000145 -0.082531 0.002083 0.266641 10 H 0.000144 0.000150 -0.000001 0.003849 -0.000025 -0.038395 11 H -0.000995 0.001461 0.000011 -0.003725 -0.000030 -0.044353 12 C 0.004261 -0.000323 -0.000050 0.008518 0.000111 -0.091770 13 H -0.000111 0.000011 0.000001 -0.000087 0.000000 0.001996 14 C -0.069233 0.000257 0.000295 -0.080427 -0.000632 -0.004662 15 H -0.038709 0.000391 0.000548 -0.056249 -0.002743 -0.006656 16 H 0.001598 -0.000002 -0.000010 0.001171 0.000011 0.000014 7 8 9 10 11 12 1 C 0.002975 -0.000066 -0.013562 0.000144 -0.000995 0.004261 2 H 0.000045 0.000173 -0.003245 0.000150 0.001461 -0.000323 3 H -0.000041 -0.000058 0.000145 -0.000001 0.000011 -0.000050 4 C -0.047444 -0.044040 -0.082531 0.003849 -0.003725 0.008518 5 H -0.001425 0.000357 0.002083 -0.000025 -0.000030 0.000111 6 C 0.384268 0.388068 0.266641 -0.038395 -0.044353 -0.091770 7 H 0.493609 -0.021786 -0.043539 -0.002195 0.003360 -0.000357 8 H -0.021786 0.483725 -0.042344 -0.001859 -0.000335 0.004000 9 C -0.043539 -0.042344 5.457195 0.393064 0.381240 0.269860 10 H -0.002195 -0.001859 0.393064 0.488335 -0.024929 -0.042201 11 H 0.003360 -0.000335 0.381240 -0.024929 0.508323 -0.048525 12 C -0.000357 0.004000 0.269860 -0.042201 -0.048525 5.309064 13 H 0.000023 -0.000026 -0.031905 -0.001576 0.000695 0.405088 14 C 0.003890 -0.000135 -0.082876 0.002396 -0.000422 0.530430 15 H 0.000792 0.000307 -0.000934 -0.000099 0.000571 -0.060186 16 H -0.000065 0.000002 0.002760 -0.000043 -0.000073 -0.048824 13 14 15 16 1 C -0.000111 -0.069233 -0.038709 0.001598 2 H 0.000011 0.000257 0.000391 -0.000002 3 H 0.000001 0.000295 0.000548 -0.000010 4 C -0.000087 -0.080427 -0.056249 0.001171 5 H 0.000000 -0.000632 -0.002743 0.000011 6 C 0.001996 -0.004662 -0.006656 0.000014 7 H 0.000023 0.003890 0.000792 -0.000065 8 H -0.000026 -0.000135 0.000307 0.000002 9 C -0.031905 -0.082876 -0.000934 0.002760 10 H -0.001576 0.002396 -0.000099 -0.000043 11 H 0.000695 -0.000422 0.000571 -0.000073 12 C 0.405088 0.530430 -0.060186 -0.048824 13 H 0.446138 -0.039917 0.001947 -0.001982 14 C -0.039917 5.345550 0.421334 0.392241 15 H 0.001947 0.421334 0.471453 -0.018844 16 H -0.001982 0.392241 -0.018844 0.473994 Mulliken atomic charges: 1 1 C -0.402872 2 H 0.221700 3 H 0.213717 4 C -0.334672 5 H 0.237430 6 C -0.423919 7 H 0.227891 8 H 0.234019 9 C -0.472053 10 H 0.223384 11 H 0.227727 12 C -0.239097 13 H 0.219706 14 C -0.418091 15 H 0.287078 16 H 0.198052 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032544 2 H 0.000000 3 H 0.000000 4 C -0.097242 5 H 0.000000 6 C 0.037991 7 H 0.000000 8 H 0.000000 9 C -0.020942 10 H 0.000000 11 H 0.000000 12 C -0.019391 13 H 0.000000 14 C 0.067039 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= -0.9892 XXY= -3.3052 XXZ= -1.1144 XZZ= -3.3992 YZZ= 0.8458 YYZ= -1.3592 XYZ= 0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1393 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= 7.5612 XXXZ= 11.7119 YYYX= 1.0944 YYYZ= 3.2081 ZZZX= 3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= -3.1586 ZZXY= 3.1124 N-N= 2.322807622666D+02 E-N=-1.002949383272D+03 KE= 2.313925920646D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004064836 0.024550703 0.057888745 2 1 -0.008607895 -0.003673304 -0.002793139 3 1 -0.000603557 -0.003989553 -0.002698518 4 6 0.011169089 -0.071259508 0.011167016 5 1 -0.000543485 0.003183372 0.003307233 6 6 -0.017130364 -0.010178416 -0.010864281 7 1 0.001539924 0.009146261 0.001124018 8 1 0.003334187 -0.001624196 0.011436270 9 6 -0.010761546 0.021069586 -0.010611893 10 1 0.010425577 0.000902010 0.000803699 11 1 0.008429952 -0.007750877 -0.000993000 12 6 -0.048128707 -0.000059666 0.013928146 13 1 0.004213067 -0.003396311 -0.001317952 14 6 0.043564313 0.018183961 -0.025749001 15 1 0.000840603 0.022488112 -0.040790064 16 1 -0.001805994 0.002407826 -0.003837279 ------------------------------------------------------------------- Cartesian Forces: Max 0.071259508 RMS 0.019751868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066957167 RMS 0.018074983 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00538 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04737 0.05410 0.05676 0.07671 0.08669 Eigenvalues --- 0.08699 0.12376 0.12449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16361 0.21983 Eigenvalues --- 0.21992 0.22000 0.28205 0.28519 0.28519 Eigenvalues --- 0.36971 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53844 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02337999D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.11684124 RMS(Int)= 0.00332968 Iteration 2 RMS(Cart)= 0.00611203 RMS(Int)= 0.00036721 Iteration 3 RMS(Cart)= 0.00003109 RMS(Int)= 0.00036684 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00339 0.00000 -0.00274 -0.00274 2.01927 R2 2.02201 0.00210 0.00000 0.00170 0.00170 2.02370 R3 2.56096 -0.03824 0.00000 -0.02283 -0.02283 2.53813 R4 2.02201 0.00344 0.00000 0.00277 0.00277 2.02478 R5 2.91018 0.01943 0.00000 0.01929 0.01927 2.92945 R6 3.27472 0.06696 0.00000 0.15071 0.15119 3.42591 R7 2.02201 0.00913 0.00000 0.00737 0.00737 2.02937 R8 2.02201 0.01144 0.00000 0.00923 0.00923 2.03124 R9 2.91018 0.00889 0.00000 0.00847 0.00822 2.91840 R10 2.02201 0.01007 0.00000 0.00813 0.00813 2.03014 R11 2.02201 0.00803 0.00000 0.00648 0.00648 2.02849 R12 2.91018 -0.00341 0.00000 -0.00398 -0.00443 2.90575 R13 2.02201 0.00260 0.00000 0.00210 0.00210 2.02410 R14 2.56096 -0.05519 0.00000 -0.03305 -0.03317 2.52779 R15 2.02201 0.00770 0.00000 0.00657 0.00693 2.02894 R16 2.02201 0.00480 0.00000 0.00388 0.00388 2.02588 A1 2.09440 -0.00897 0.00000 -0.01310 -0.01311 2.08129 A2 2.09440 0.00914 0.00000 0.01334 0.01334 2.10773 A3 2.09440 -0.00017 0.00000 -0.00024 -0.00025 2.09415 A4 2.09440 -0.01680 0.00000 -0.01917 -0.01958 2.07481 A5 2.09440 0.03939 0.00000 0.04681 0.04641 2.14081 A6 2.09440 -0.02260 0.00000 -0.02764 -0.02804 2.06636 A7 1.91063 0.00208 0.00000 0.01289 0.01317 1.92380 A8 1.91063 -0.02872 0.00000 -0.04201 -0.04199 1.86864 A9 1.91063 0.04417 0.00000 0.05389 0.05333 1.96397 A10 1.91063 0.00450 0.00000 -0.00237 -0.00249 1.90814 A11 1.91063 -0.02495 0.00000 -0.03338 -0.03362 1.87701 A12 1.91063 0.00293 0.00000 0.01098 0.01153 1.92216 A13 1.91063 0.01055 0.00000 0.01535 0.01561 1.92625 A14 1.91063 -0.00740 0.00000 -0.00896 -0.00864 1.90200 A15 1.91063 -0.00129 0.00000 -0.00263 -0.00399 1.90664 A16 1.91063 -0.00357 0.00000 -0.00792 -0.00793 1.90270 A17 1.91063 -0.01375 0.00000 -0.02590 -0.02524 1.88539 A18 1.91063 0.01546 0.00000 0.03005 0.03036 1.94099 A19 2.09440 -0.00486 0.00000 -0.00585 -0.00539 2.08900 A20 2.09440 0.00191 0.00000 0.00030 -0.00104 2.09336 A21 2.09440 0.00295 0.00000 0.00555 0.00600 2.10040 A22 2.09440 -0.03150 0.00000 -0.04690 -0.04740 2.04700 A23 2.09440 0.01541 0.00000 0.02294 0.02308 2.11747 A24 2.09440 0.01610 0.00000 0.02396 0.02409 2.11849 D1 -3.14159 0.00632 0.00000 0.02180 0.02187 -3.11972 D2 0.00000 -0.00968 0.00000 -0.03175 -0.03182 -0.03182 D3 0.00000 0.00836 0.00000 0.02785 0.02792 0.02792 D4 -3.14159 -0.00764 0.00000 -0.02570 -0.02577 3.11583 D5 2.61799 0.02308 0.00000 0.07841 0.07854 2.69653 D6 -1.57080 0.01227 0.00000 0.05768 0.05797 -1.51283 D7 0.52360 0.02533 0.00000 0.07840 0.07783 0.60142 D8 -0.52360 0.00708 0.00000 0.02486 0.02510 -0.49850 D9 1.57080 -0.00373 0.00000 0.00413 0.00453 1.57533 D10 -2.61799 0.00932 0.00000 0.02485 0.02438 -2.59361 D11 3.14159 0.01452 0.00000 0.04534 0.04465 -3.09694 D12 -1.04720 0.01208 0.00000 0.03956 0.03912 -1.00808 D13 1.04720 0.02569 0.00000 0.06926 0.06854 1.11574 D14 1.04720 0.00021 0.00000 0.01699 0.01710 1.06430 D15 3.14159 -0.00223 0.00000 0.01121 0.01156 -3.13003 D16 -1.04720 0.01138 0.00000 0.04092 0.04099 -1.00621 D17 -1.04720 0.00819 0.00000 0.03361 0.03362 -1.01358 D18 1.04720 0.00575 0.00000 0.02783 0.02809 1.07529 D19 3.14159 0.01936 0.00000 0.05753 0.05751 -3.08408 D20 2.61799 0.00835 0.00000 0.02551 0.02560 2.64360 D21 -0.52360 0.01772 0.00000 0.05688 0.05688 -0.46672 D22 0.52360 0.00464 0.00000 0.02418 0.02420 0.54780 D23 -2.61799 0.01401 0.00000 0.05555 0.05547 -2.56252 D24 -1.57080 0.00796 0.00000 0.03133 0.03129 -1.53951 D25 1.57080 0.01734 0.00000 0.06270 0.06256 1.63336 D26 0.00000 0.00220 0.00000 0.00474 0.00465 0.00465 D27 3.14159 -0.00536 0.00000 -0.01768 -0.01773 3.12386 D28 3.14159 0.01157 0.00000 0.03611 0.03613 -3.10547 D29 0.00000 0.00402 0.00000 0.01369 0.01374 0.01374 Item Value Threshold Converged? Maximum Force 0.066957 0.000450 NO RMS Force 0.018075 0.000300 NO Maximum Displacement 0.403233 0.001800 NO RMS Displacement 0.119839 0.001200 NO Predicted change in Energy=-3.628352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478104 -2.679728 -0.553629 2 1 0 -0.707152 -3.268473 -1.001755 3 1 0 -2.475609 -3.067223 -0.512961 4 6 0 -1.209366 -1.463599 -0.050853 5 1 0 -2.001003 -0.907637 0.409864 6 6 0 0.217039 -0.856580 -0.046782 7 1 0 0.164079 0.215908 -0.031874 8 1 0 0.703954 -1.201205 0.847380 9 6 0 1.037394 -1.264956 -1.289870 10 1 0 2.031893 -0.863061 -1.230075 11 1 0 1.094992 -2.335944 -1.333673 12 6 0 0.367573 -0.691865 -2.549746 13 1 0 0.963917 -0.459478 -3.408610 14 6 0 -0.948484 -0.452577 -2.556028 15 1 0 -1.493016 -0.672510 -1.657209 16 1 0 -1.435508 -0.038322 -3.416548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068552 0.000000 3 H 1.070898 1.845769 0.000000 4 C 1.343121 2.100953 2.094881 0.000000 5 H 2.083758 3.039780 2.395969 1.071468 0.000000 6 C 2.540526 2.753784 3.514913 1.550200 2.265136 7 H 3.369525 3.720298 4.240088 2.169667 2.478924 8 H 2.985002 3.111931 3.929653 2.129899 2.755793 9 C 2.978483 2.672177 4.024045 2.573431 3.499803 10 H 4.009730 3.652465 5.068546 3.500995 4.353807 11 H 2.710623 2.056088 3.735977 2.777890 3.829512 12 C 3.367879 3.192212 4.227825 3.053976 3.796840 13 H 4.363931 4.059048 5.197639 4.123826 4.855135 14 C 3.041431 3.225411 3.652754 2.714061 3.179841 15 H 2.290642 2.790381 2.830096 1.812915 2.141524 16 H 3.895530 4.098244 4.322832 3.662029 3.964457 6 7 8 9 10 6 C 0.000000 7 H 1.073899 0.000000 8 H 1.074886 1.752931 0.000000 9 C 1.544351 2.130303 2.164043 0.000000 10 H 2.166546 2.467507 2.488691 1.074301 0.000000 11 H 2.148350 3.012180 2.489485 1.073430 1.748686 12 C 2.512890 2.684239 3.451528 1.537654 2.130915 13 H 3.466612 3.535283 4.327954 2.267874 2.459565 14 C 2.796065 2.838313 3.856707 2.491351 3.287749 15 H 2.356193 2.485350 3.373302 2.624672 3.555803 16 H 3.841326 3.752243 4.910263 3.484629 4.181355 11 12 13 14 15 11 H 0.000000 12 C 2.170477 0.000000 13 H 2.800655 1.071110 0.000000 14 C 3.035955 1.337649 2.093853 0.000000 15 H 3.093457 2.063683 3.024782 1.073667 0.000000 16 H 4.002608 2.104654 2.436119 1.072052 1.871036 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 -1.701913 -0.602918 0.708322 2 1 0 -1.256531 -0.271680 1.621405 3 1 0 -2.425871 -1.391578 0.735213 4 6 0 -1.358376 -0.046777 -0.464991 5 1 0 -1.838749 -0.388190 -1.359821 6 6 0 -0.343236 1.119873 -0.572404 7 1 0 0.118424 1.122223 -1.542003 8 1 0 -0.895885 2.032144 -0.439285 9 6 0 0.783373 1.022601 0.479409 10 1 0 1.440240 1.869255 0.403077 11 1 0 0.345584 1.006785 1.459380 12 6 0 1.611203 -0.246831 0.219370 13 1 0 2.644550 -0.273102 0.500050 14 6 0 1.048833 -1.297957 -0.387408 15 1 0 0.019260 -1.205887 -0.677691 16 1 0 1.609672 -2.187915 -0.594115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0474596 3.1120801 2.4638960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1475372785 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) = -231.656492994 A.U. after 13 cycles Convg = 0.4854D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004828826 0.029420315 0.029629387 2 1 -0.003147723 -0.003988443 -0.003174595 3 1 0.000001850 -0.004021063 -0.001457472 4 6 0.011861102 -0.047119370 0.006875343 5 1 -0.000000779 0.004394466 0.002141585 6 6 -0.013211642 -0.010274720 -0.004428863 7 1 -0.002115959 0.005888543 0.003765725 8 1 0.005011312 0.000346223 0.006998877 9 6 -0.012806666 0.014369334 -0.008380167 10 1 0.007198672 0.000110077 0.004733759 11 1 0.005264144 -0.006398946 -0.004171836 12 6 -0.030108335 -0.000985869 0.008671106 13 1 0.004060103 -0.004529297 -0.001240755 14 6 0.030622243 0.009572388 -0.009623424 15 1 -0.004982129 0.012829786 -0.030481003 16 1 -0.002475018 0.000386576 0.000142333 ------------------------------------------------------------------- Cartesian Forces: Max 0.047119370 RMS 0.013345829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040950028 RMS 0.008536108 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.22D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.543 Quartic linear search produced a step of 1.00015. Iteration 1 RMS(Cart)= 0.11114529 RMS(Int)= 0.00308746 Iteration 2 RMS(Cart)= 0.00550106 RMS(Int)= 0.00062417 Iteration 3 RMS(Cart)= 0.00002495 RMS(Int)= 0.00062403 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00062403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01927 0.00126 -0.00274 0.00000 -0.00274 2.01654 R2 2.02370 0.00140 0.00170 0.00000 0.00170 2.02540 R3 2.53813 -0.02908 -0.02283 0.00000 -0.02283 2.51530 R4 2.02478 0.00320 0.00277 0.00000 0.00277 2.02755 R5 2.92945 -0.00521 0.01928 0.00000 0.01915 2.94860 R6 3.42591 0.04095 0.15121 0.00000 0.15199 3.57791 R7 2.02937 0.00604 0.00737 0.00000 0.00737 2.03674 R8 2.03124 0.00798 0.00923 0.00000 0.00923 2.04047 R9 2.91840 0.00298 0.00822 0.00000 0.00782 2.92622 R10 2.03014 0.00697 0.00813 0.00000 0.00813 2.03827 R11 2.02849 0.00684 0.00648 0.00000 0.00648 2.03497 R12 2.90575 -0.00483 -0.00443 0.00000 -0.00517 2.90058 R13 2.02410 0.00227 0.00210 0.00000 0.00210 2.02620 R14 2.52779 -0.02820 -0.03317 0.00000 -0.03333 2.49446 R15 2.02894 0.00517 0.00693 0.00000 0.00755 2.03649 R16 2.02588 0.00116 0.00388 0.00000 0.00388 2.02976 A1 2.08129 -0.00647 -0.01311 0.00000 -0.01312 2.06817 A2 2.10773 0.00478 0.01334 0.00000 0.01333 2.12106 A3 2.09415 0.00168 -0.00025 0.00000 -0.00026 2.09389 A4 2.07481 -0.00449 -0.01958 0.00000 -0.02036 2.05446 A5 2.14081 0.01595 0.04642 0.00000 0.04566 2.18647 A6 2.06636 -0.01172 -0.02804 0.00000 -0.02879 2.03757 A7 1.92380 -0.00224 0.01317 0.00000 0.01364 1.93744 A8 1.86864 -0.00637 -0.04200 0.00000 -0.04205 1.82659 A9 1.96397 0.01312 0.05334 0.00000 0.05244 2.01640 A10 1.90814 0.00000 -0.00249 0.00000 -0.00263 1.90552 A11 1.87701 -0.00466 -0.03362 0.00000 -0.03411 1.84290 A12 1.92216 0.00001 0.01153 0.00000 0.01250 1.93467 A13 1.92625 -0.00183 0.01562 0.00000 0.01593 1.94218 A14 1.90200 0.00076 -0.00864 0.00000 -0.00805 1.89395 A15 1.90664 0.00418 -0.00400 0.00000 -0.00621 1.90043 A16 1.90270 -0.00156 -0.00793 0.00000 -0.00789 1.89481 A17 1.88539 -0.00189 -0.02525 0.00000 -0.02414 1.86125 A18 1.94099 0.00028 0.03036 0.00000 0.03089 1.97188 A19 2.08900 -0.00635 -0.00539 0.00000 -0.00474 2.08427 A20 2.09336 0.00433 -0.00104 0.00000 -0.00320 2.09016 A21 2.10040 0.00196 0.00600 0.00000 0.00665 2.10705 A22 2.04700 -0.00864 -0.04740 0.00000 -0.04817 1.99883 A23 2.11747 0.00660 0.02308 0.00000 0.02324 2.14071 A24 2.11849 0.00209 0.02410 0.00000 0.02425 2.14274 D1 -3.11972 0.00149 0.02187 0.00000 0.02199 -3.09773 D2 -0.03182 -0.00460 -0.03183 0.00000 -0.03194 -0.06376 D3 0.02792 0.00272 0.02792 0.00000 0.02804 0.05597 D4 3.11583 -0.00338 -0.02577 0.00000 -0.02589 3.08994 D5 2.69653 0.00949 0.07855 0.00000 0.07885 2.77538 D6 -1.51283 0.00450 0.05798 0.00000 0.05851 -1.45432 D7 0.60142 0.00823 0.07784 0.00000 0.07671 0.67813 D8 -0.49850 0.00363 0.02510 0.00000 0.02561 -0.47290 D9 1.57533 -0.00136 0.00453 0.00000 0.00526 1.58058 D10 -2.59361 0.00237 0.02439 0.00000 0.02346 -2.57015 D11 -3.09694 0.00433 0.04466 0.00000 0.04340 -3.05354 D12 -1.00808 0.00177 0.03913 0.00000 0.03827 -0.96980 D13 1.11574 0.00518 0.06855 0.00000 0.06729 1.18303 D14 1.06430 0.00209 0.01710 0.00000 0.01729 1.08158 D15 -3.13003 -0.00047 0.01157 0.00000 0.01216 -3.11786 D16 -1.00621 0.00294 0.04099 0.00000 0.04118 -0.96504 D17 -1.01358 0.00485 0.03363 0.00000 0.03370 -0.97988 D18 1.07529 0.00230 0.02809 0.00000 0.02857 1.10386 D19 -3.08408 0.00570 0.05752 0.00000 0.05759 -3.02650 D20 2.64360 0.00080 0.02561 0.00000 0.02576 2.66935 D21 -0.46672 0.00300 0.05688 0.00000 0.05684 -0.40989 D22 0.54780 0.00171 0.02420 0.00000 0.02417 0.57197 D23 -2.56252 0.00391 0.05548 0.00000 0.05525 -2.50727 D24 -1.53951 0.00466 0.03129 0.00000 0.03123 -1.50827 D25 1.63336 0.00686 0.06257 0.00000 0.06231 1.69567 D26 0.00465 -0.00345 0.00465 0.00000 0.00442 0.00907 D27 3.12386 -0.00120 -0.01774 0.00000 -0.01785 3.10601 D28 -3.10547 -0.00109 0.03613 0.00000 0.03612 -3.06934 D29 0.01374 0.00116 0.01375 0.00000 0.01385 0.02759 Item Value Threshold Converged? Maximum Force 0.040950 0.000450 NO RMS Force 0.008536 0.000300 NO Maximum Displacement 0.373768 0.001800 NO RMS Displacement 0.113523 0.001200 NO Predicted change in Energy=-3.732165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522223 -2.784037 -0.426924 2 1 0 -0.777734 -3.423589 -0.845759 3 1 0 -2.518334 -3.163537 -0.315171 4 6 0 -1.240893 -1.536184 -0.058980 5 1 0 -2.025310 -0.960442 0.393127 6 6 0 0.174168 -0.880370 -0.105322 7 1 0 0.101543 0.194935 -0.114968 8 1 0 0.651432 -1.195456 0.810565 9 6 0 1.041148 -1.249975 -1.333963 10 1 0 2.032144 -0.831780 -1.253808 11 1 0 1.124580 -2.322458 -1.383446 12 6 0 0.406835 -0.639608 -2.591372 13 1 0 1.028417 -0.399973 -3.431531 14 6 0 -0.881113 -0.350589 -2.601105 15 1 0 -1.395949 -0.570845 -1.680349 16 1 0 -1.366114 0.106657 -3.443362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067105 0.000000 3 H 1.071796 1.838161 0.000000 4 C 1.331040 2.096625 2.084651 0.000000 5 H 2.061815 3.026281 2.366091 1.072936 0.000000 6 C 2.570042 2.814662 3.536446 1.560332 2.256672 7 H 3.407081 3.794851 4.264173 2.191356 2.473168 8 H 2.963063 3.122579 3.897184 2.110236 2.719271 9 C 3.122009 2.875982 4.167682 2.629679 3.531266 10 H 4.138668 3.844398 5.198556 3.554795 4.380855 11 H 2.851938 2.262829 3.888373 2.822746 3.864338 12 C 3.606199 3.492981 4.484185 3.151485 3.863353 13 H 4.606211 4.369285 5.470688 4.220763 4.926193 14 C 3.325621 3.540516 3.977268 2.827981 3.262902 15 H 2.546613 3.035931 3.137755 1.893346 2.201632 16 H 4.180835 4.422258 4.669835 3.764127 4.036321 6 7 8 9 10 6 C 0.000000 7 H 1.077798 0.000000 8 H 1.079773 1.758459 0.000000 9 C 1.548490 2.111060 2.180334 0.000000 10 H 2.184824 2.465425 2.510033 1.078603 0.000000 11 H 2.148604 2.998818 2.511511 1.076861 1.750029 12 C 2.508494 2.631015 3.455715 1.534919 2.113679 13 H 3.467591 3.494653 4.332469 2.263284 2.436473 14 C 2.761018 2.728385 3.834317 2.471767 3.245585 15 H 2.245392 2.297677 3.284290 2.553556 3.464369 16 H 3.806469 3.638684 4.884864 3.476339 4.150057 11 12 13 14 15 11 H 0.000000 12 C 2.192311 0.000000 13 H 2.810667 1.072221 0.000000 14 C 3.064925 1.320013 2.082871 0.000000 15 H 3.083726 2.021069 2.995561 1.077664 0.000000 16 H 4.043194 2.103841 2.447569 1.074103 1.888945 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 -1.900383 -0.513984 0.685795 2 1 0 -1.554805 -0.130313 1.619650 3 1 0 -2.672050 -1.257779 0.692599 4 6 0 -1.386453 -0.099581 -0.469979 5 1 0 -1.807687 -0.495518 -1.373852 6 6 0 -0.310098 1.018947 -0.628067 7 1 0 0.203099 0.930718 -1.571726 8 1 0 -0.870827 1.941606 -0.614142 9 6 0 0.801123 1.033054 0.450270 10 1 0 1.455236 1.881803 0.327197 11 1 0 0.336239 1.096189 1.419561 12 6 0 1.671254 -0.220354 0.283481 13 1 0 2.694233 -0.197796 0.603890 14 6 0 1.175352 -1.287274 -0.315017 15 1 0 0.159428 -1.176614 -0.657088 16 1 0 1.752362 -2.177144 -0.484988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3080516 2.8003170 2.3147517 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 226.7652093538 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) = -231.664602682 A.U. after 13 cycles Convg = 0.4403D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004989037 0.023059074 0.011368292 2 1 0.000187177 -0.004566839 -0.003347717 3 1 0.000463093 -0.003570519 -0.000547647 4 6 0.013519857 -0.023750619 0.007043279 5 1 0.000405254 0.005662080 0.000326645 6 6 -0.008498353 -0.010406108 0.003269642 7 1 -0.005566679 0.002601289 0.006799891 8 1 0.007013845 0.002288372 0.002747157 9 6 -0.012638669 0.008421835 -0.006149002 10 1 0.004060717 -0.000773717 0.008435957 11 1 0.003279335 -0.004593591 -0.007190807 12 6 -0.008641718 -0.003912843 0.003324212 13 1 0.003743839 -0.005764919 -0.001256203 14 6 0.011978089 0.006884497 0.000405445 15 1 -0.011911346 0.009699770 -0.028253609 16 1 -0.002383478 -0.001277763 0.003024465 ------------------------------------------------------------------- Cartesian Forces: Max 0.028253609 RMS 0.008814151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029094104 RMS 0.006481471 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00237 0.00270 0.00731 0.01240 0.01437 Eigenvalues --- 0.02680 0.02682 0.02685 0.02762 0.03963 Eigenvalues --- 0.04812 0.05326 0.05788 0.06906 0.08635 Eigenvalues --- 0.09581 0.12597 0.14137 0.15716 0.15962 Eigenvalues --- 0.15991 0.16000 0.16008 0.17585 0.21623 Eigenvalues --- 0.21971 0.25452 0.28190 0.28504 0.32235 Eigenvalues --- 0.36609 0.36976 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37450 Eigenvalues --- 0.52110 0.555951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19628333D-02. Quartic linear search produced a step of 0.17042. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.05993863 RMS(Int)= 0.00475000 Iteration 2 RMS(Cart)= 0.00529548 RMS(Int)= 0.00062939 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00062934 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00062934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01654 0.00418 -0.00047 0.00615 0.00568 2.02222 R2 2.02540 0.00078 0.00029 0.00161 0.00190 2.02730 R3 2.51530 -0.01725 -0.00389 -0.02436 -0.02825 2.48705 R4 2.02755 0.00288 0.00047 0.00525 0.00572 2.03327 R5 2.94860 -0.02078 0.00326 -0.03817 -0.03500 2.91360 R6 3.57791 0.02909 0.02590 0.21359 0.24034 3.81825 R7 2.03674 0.00291 0.00126 0.00622 0.00748 2.04422 R8 2.04047 0.00476 0.00157 0.00964 0.01121 2.05169 R9 2.92622 -0.00203 0.00133 -0.00029 0.00057 2.92680 R10 2.03827 0.00406 0.00139 0.00826 0.00965 2.04791 R11 2.03497 0.00516 0.00110 0.00968 0.01079 2.04576 R12 2.90058 -0.00343 -0.00088 -0.00365 -0.00534 2.89523 R13 2.02620 0.00187 0.00036 0.00346 0.00382 2.03002 R14 2.49446 0.00004 -0.00568 -0.00631 -0.01222 2.48225 R15 2.03649 0.00275 0.00129 0.00314 0.00507 2.04156 R16 2.02976 -0.00184 0.00066 -0.00217 -0.00151 2.02825 A1 2.06817 -0.00470 -0.00224 -0.01905 -0.02130 2.04687 A2 2.12106 0.00235 0.00227 0.01093 0.01318 2.13425 A3 2.09389 0.00234 -0.00004 0.00804 0.00798 2.10187 A4 2.05446 0.00429 -0.00347 0.01081 0.00714 2.06160 A5 2.18647 0.00058 0.00778 0.01083 0.01843 2.20490 A6 2.03757 -0.00496 -0.00491 -0.02349 -0.02855 2.00902 A7 1.93744 -0.00429 0.00232 -0.02342 -0.02101 1.91643 A8 1.82659 0.00860 -0.00717 0.02183 0.01514 1.84173 A9 2.01640 -0.00924 0.00894 -0.00595 0.00199 2.01839 A10 1.90552 -0.00352 -0.00045 -0.01481 -0.01534 1.89018 A11 1.84290 0.00924 -0.00581 0.02341 0.01782 1.86072 A12 1.93467 -0.00117 0.00213 -0.00326 -0.00086 1.93381 A13 1.94218 -0.00973 0.00271 -0.03929 -0.03609 1.90609 A14 1.89395 0.00568 -0.00137 0.02287 0.02219 1.91613 A15 1.90043 0.00760 -0.00106 0.03985 0.03632 1.93676 A16 1.89481 -0.00036 -0.00135 -0.01553 -0.01710 1.87771 A17 1.86125 0.00525 -0.00411 0.01753 0.01478 1.87603 A18 1.97188 -0.00896 0.00526 -0.02765 -0.02254 1.94933 A19 2.08427 -0.00894 -0.00081 -0.03521 -0.03506 2.04921 A20 2.09016 0.00870 -0.00055 0.03688 0.03415 2.12431 A21 2.10705 0.00033 0.00113 -0.00029 0.00182 2.10887 A22 1.99883 0.00822 -0.00821 0.02659 0.01629 2.01512 A23 2.14071 -0.00030 0.00396 0.00128 0.00428 2.14499 A24 2.14274 -0.00758 0.00413 -0.02389 -0.02072 2.12202 D1 -3.09773 -0.00064 0.00375 -0.00602 -0.00212 -3.09985 D2 -0.06376 -0.00196 -0.00544 -0.02868 -0.03428 -0.09804 D3 0.05597 -0.00002 0.00478 0.00258 0.00751 0.06348 D4 3.08994 -0.00134 -0.00441 -0.02008 -0.02465 3.06529 D5 2.77538 0.00281 0.01344 0.05012 0.06332 2.83871 D6 -1.45432 0.00143 0.00997 0.03346 0.04334 -1.41098 D7 0.67813 0.00058 0.01307 0.04162 0.05468 0.73281 D8 -0.47290 0.00201 0.00436 0.02953 0.03389 -0.43901 D9 1.58058 0.00063 0.00090 0.01287 0.01390 1.59449 D10 -2.57015 -0.00022 0.00400 0.02103 0.02524 -2.54491 D11 -3.05354 -0.00057 0.00740 0.00618 0.01286 -3.04068 D12 -0.96980 -0.00328 0.00652 -0.02213 -0.01604 -0.98584 D13 1.18303 -0.00596 0.01147 -0.01673 -0.00553 1.17749 D14 1.08158 0.00394 0.00295 0.02243 0.02513 1.10672 D15 -3.11786 0.00122 0.00207 -0.00587 -0.00376 -3.12163 D16 -0.96504 -0.00146 0.00702 -0.00048 0.00674 -0.95829 D17 -0.97988 0.00337 0.00574 0.02815 0.03351 -0.94637 D18 1.10386 0.00066 0.00487 -0.00016 0.00461 1.10847 D19 -3.02650 -0.00202 0.00981 0.00523 0.01512 -3.01138 D20 2.66935 -0.00338 0.00439 -0.01352 -0.00876 2.66060 D21 -0.40989 -0.00503 0.00969 -0.03862 -0.02841 -0.43830 D22 0.57197 0.00105 0.00412 0.00150 0.00550 0.57747 D23 -2.50727 -0.00059 0.00942 -0.02359 -0.01415 -2.52142 D24 -1.50827 0.00327 0.00532 0.02520 0.02995 -1.47832 D25 1.69567 0.00162 0.01062 0.00010 0.01030 1.70597 D26 0.00907 -0.00670 0.00075 -0.07741 -0.07650 -0.06743 D27 3.10601 0.00125 -0.00304 0.01973 0.01680 3.12281 D28 -3.06934 -0.00803 0.00616 -0.10159 -0.09555 3.11830 D29 0.02759 -0.00009 0.00236 -0.00445 -0.00224 0.02535 Item Value Threshold Converged? Maximum Force 0.029094 0.000450 NO RMS Force 0.006481 0.000300 NO Maximum Displacement 0.258530 0.001800 NO RMS Displacement 0.063800 0.001200 NO Predicted change in Energy=-1.023908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527071 -2.783448 -0.377398 2 1 0 -0.812127 -3.447170 -0.817244 3 1 0 -2.523526 -3.155964 -0.238785 4 6 0 -1.223302 -1.549308 -0.035755 5 1 0 -1.983260 -0.952424 0.437411 6 6 0 0.176926 -0.905878 -0.086202 7 1 0 0.086887 0.171390 -0.046410 8 1 0 0.682510 -1.239214 0.814926 9 6 0 1.020313 -1.233567 -1.343215 10 1 0 2.013540 -0.816521 -1.224899 11 1 0 1.125892 -2.306225 -1.444276 12 6 0 0.403244 -0.604774 -2.596670 13 1 0 1.066747 -0.361377 -3.405690 14 6 0 -0.878146 -0.325264 -2.669635 15 1 0 -1.468749 -0.627949 -1.817157 16 1 0 -1.327281 0.130446 -3.531369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070111 0.000000 3 H 1.072803 1.829837 0.000000 4 C 1.316091 2.093244 2.076812 0.000000 5 H 2.055400 3.028113 2.367428 1.075962 0.000000 6 C 2.552189 2.823263 3.518325 1.541812 2.223228 7 H 3.383116 3.807412 4.233503 2.162755 2.404693 8 H 2.947633 3.126177 3.881096 2.109960 2.707599 9 C 3.134341 2.921390 4.180212 2.615903 3.503016 10 H 4.137993 3.882124 5.199075 3.525363 4.330838 11 H 2.898997 2.334703 3.936181 2.841754 3.878189 12 C 3.660315 3.566889 4.542486 3.177433 3.875811 13 H 4.665284 4.444360 5.543381 4.244051 4.941792 14 C 3.423174 3.630703 4.077888 2.924848 3.356835 15 H 2.592775 3.062513 3.161435 2.020530 2.335184 16 H 4.298631 4.520087 4.803395 3.879652 4.165829 6 7 8 9 10 6 C 0.000000 7 H 1.081756 0.000000 8 H 1.085706 1.756835 0.000000 9 C 1.548794 2.127649 2.184425 0.000000 10 H 2.162815 2.465116 2.472083 1.083710 0.000000 11 H 2.169303 3.028553 2.537537 1.082569 1.747931 12 C 2.538570 2.684462 3.481306 1.532091 2.125946 13 H 3.479550 3.539595 4.328029 2.239794 2.420625 14 C 2.850336 2.838884 3.925954 2.487679 3.269625 15 H 2.404517 2.488873 3.453899 2.605153 3.537325 16 H 3.899460 3.761181 4.980512 3.487083 4.168649 11 12 13 14 15 11 H 0.000000 12 C 2.178341 0.000000 13 H 2.762803 1.074240 0.000000 14 C 3.072764 1.313549 2.079830 0.000000 15 H 3.112525 2.027939 3.003871 1.080346 0.000000 16 H 4.038735 2.099745 2.447255 1.073303 1.879813 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 -1.919576 -0.567746 0.659408 2 1 0 -1.602078 -0.213170 1.617848 3 1 0 -2.678095 -1.326206 0.642327 4 6 0 -1.396821 -0.122460 -0.463332 5 1 0 -1.793480 -0.496621 -1.390888 6 6 0 -0.374219 1.022860 -0.603729 7 1 0 0.101183 0.972808 -1.574133 8 1 0 -0.955292 1.938720 -0.555633 9 6 0 0.763885 1.037826 0.446632 10 1 0 1.358095 1.934614 0.315814 11 1 0 0.342350 1.067292 1.443324 12 6 0 1.696536 -0.163520 0.261609 13 1 0 2.716378 -0.051514 0.579992 14 6 0 1.287214 -1.274202 -0.307823 15 1 0 0.240286 -1.301605 -0.573039 16 1 0 1.928546 -2.120867 -0.462195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3368941 2.7263545 2.2435768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7145082458 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) = -231.674204576 A.U. after 11 cycles Convg = 0.7470D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616849 0.003169046 0.001577302 2 1 0.000421641 -0.002490265 -0.001681806 3 1 0.000365769 -0.002311270 -0.000464747 4 6 0.009679508 -0.003991348 0.014761386 5 1 -0.000191396 0.002845415 -0.001668617 6 6 -0.006806757 -0.006204282 -0.000621312 7 1 -0.002536131 0.000182235 0.003630531 8 1 0.004576515 0.002054649 -0.001139620 9 6 -0.005553882 0.005406232 -0.002625527 10 1 0.001160182 -0.001460874 0.003493756 11 1 0.001228850 -0.001186986 -0.003528070 12 6 0.003741939 -0.002391418 0.003200055 13 1 0.001972039 -0.002580844 -0.000378792 14 6 -0.000448035 -0.002961032 0.003718644 15 1 -0.006682154 0.012149371 -0.020482690 16 1 -0.001544936 -0.000228628 0.002209509 ------------------------------------------------------------------- Cartesian Forces: Max 0.020482690 RMS 0.005160270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018324488 RMS 0.003584246 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 9.38D-01 RLast= 3.22D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00244 0.00269 0.00625 0.01284 0.01464 Eigenvalues --- 0.02654 0.02684 0.02685 0.02879 0.03731 Eigenvalues --- 0.04637 0.05257 0.05439 0.06117 0.08981 Eigenvalues --- 0.09777 0.13069 0.14859 0.15800 0.15966 Eigenvalues --- 0.15998 0.16007 0.16133 0.17697 0.21790 Eigenvalues --- 0.22167 0.25393 0.28195 0.28574 0.32507 Eigenvalues --- 0.36913 0.37201 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37438 0.37474 Eigenvalues --- 0.55250 0.574201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29788213D-02. Quartic linear search produced a step of 1.17462. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.09251514 RMS(Int)= 0.02998191 Iteration 2 RMS(Cart)= 0.03264613 RMS(Int)= 0.00494604 Iteration 3 RMS(Cart)= 0.00625464 RMS(Int)= 0.00137378 Iteration 4 RMS(Cart)= 0.00001793 RMS(Int)= 0.00137374 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00137374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02222 0.00252 0.00667 0.00502 0.01169 2.03391 R2 2.02730 0.00040 0.00223 0.00067 0.00291 2.03021 R3 2.48705 0.00135 -0.03318 0.01509 -0.01809 2.46896 R4 2.03327 0.00098 0.00672 0.00074 0.00746 2.04073 R5 2.91360 -0.01032 -0.04111 -0.02223 -0.06360 2.85000 R6 3.81825 0.01832 0.28231 0.18731 0.47160 4.28985 R7 2.04422 0.00053 0.00879 -0.00098 0.00781 2.05203 R8 2.05169 0.00055 0.01317 -0.00262 0.01055 2.06224 R9 2.92680 -0.00321 0.00068 -0.01258 -0.01289 2.91391 R10 2.04791 0.00088 0.01133 -0.00079 0.01055 2.05846 R11 2.04576 0.00163 0.01267 0.00083 0.01350 2.05926 R12 2.89523 -0.00512 -0.00628 -0.01937 -0.02756 2.86768 R13 2.03002 0.00092 0.00448 0.00147 0.00596 2.03598 R14 2.48225 0.00633 -0.01435 0.01609 0.00099 2.48323 R15 2.04156 -0.00204 0.00595 -0.00966 -0.00249 2.03907 R16 2.02825 -0.00122 -0.00178 -0.00267 -0.00445 2.02380 A1 2.04687 -0.00263 -0.02502 -0.01116 -0.03620 2.01067 A2 2.13425 0.00055 0.01549 -0.00037 0.01508 2.14933 A3 2.10187 0.00207 0.00937 0.01152 0.02086 2.12273 A4 2.06160 0.00320 0.00839 0.01542 0.02366 2.08526 A5 2.20490 -0.00279 0.02165 -0.01659 0.00493 2.20983 A6 2.00902 -0.00035 -0.03354 0.00559 -0.02806 1.98095 A7 1.91643 -0.00124 -0.02468 -0.00027 -0.02469 1.89174 A8 1.84173 0.00576 0.01778 0.02788 0.04687 1.88860 A9 2.01839 -0.00598 0.00234 -0.02024 -0.01980 1.99859 A10 1.89018 -0.00190 -0.01802 -0.00996 -0.02773 1.86244 A11 1.86072 0.00530 0.02093 0.02463 0.04613 1.90685 A12 1.93381 -0.00200 -0.00101 -0.02277 -0.02306 1.91075 A13 1.90609 -0.00260 -0.04239 0.00665 -0.03528 1.87081 A14 1.91613 0.00152 0.02606 -0.00368 0.02441 1.94055 A15 1.93676 0.00281 0.04267 0.00694 0.04374 1.98050 A16 1.87771 -0.00036 -0.02009 -0.00909 -0.02952 1.84819 A17 1.87603 0.00206 0.01736 0.01550 0.03574 1.91177 A18 1.94933 -0.00356 -0.02648 -0.01595 -0.04242 1.90692 A19 2.04921 -0.00434 -0.04118 -0.01375 -0.05261 1.99659 A20 2.12431 0.00420 0.04012 0.01104 0.04589 2.17020 A21 2.10887 0.00016 0.00213 0.00299 0.00746 2.11633 A22 2.01512 0.00787 0.01914 0.04675 0.06227 2.07739 A23 2.14499 -0.00148 0.00503 -0.00936 -0.00480 2.14020 A24 2.12202 -0.00632 -0.02434 -0.03265 -0.05746 2.06456 D1 -3.09985 -0.00077 -0.00249 -0.02827 -0.03064 -3.13049 D2 -0.09804 -0.00025 -0.04027 0.01258 -0.02781 -0.12586 D3 0.06348 -0.00062 0.00883 -0.02753 -0.01858 0.04490 D4 3.06529 -0.00010 -0.02895 0.01332 -0.01576 3.04953 D5 2.83871 0.00080 0.07438 0.03481 0.10892 2.94762 D6 -1.41098 0.00108 0.05090 0.03811 0.08886 -1.32212 D7 0.73281 -0.00099 0.06423 0.01691 0.08128 0.81409 D8 -0.43901 0.00157 0.03980 0.07535 0.11507 -0.32394 D9 1.59449 0.00184 0.01633 0.07865 0.09501 1.68950 D10 -2.54491 -0.00023 0.02965 0.05745 0.08743 -2.45748 D11 -3.04068 0.00047 0.01510 0.06392 0.07731 -2.96337 D12 -0.98584 -0.00061 -0.01884 0.05468 0.03480 -0.95104 D13 1.17749 -0.00213 -0.00650 0.03655 0.02938 1.20688 D14 1.10672 0.00199 0.02952 0.05892 0.08780 1.19452 D15 -3.12163 0.00091 -0.00442 0.04968 0.04529 -3.07633 D16 -0.95829 -0.00061 0.00792 0.03155 0.03988 -0.91842 D17 -0.94637 0.00224 0.03936 0.06862 0.10714 -0.83923 D18 1.10847 0.00116 0.00542 0.05938 0.06463 1.17310 D19 -3.01138 -0.00036 0.01775 0.04125 0.05921 -2.95217 D20 2.66060 0.00072 -0.01029 0.12513 0.11579 2.77639 D21 -0.43830 0.00014 -0.03338 0.11763 0.08566 -0.35264 D22 0.57747 0.00099 0.00646 0.10347 0.10915 0.68662 D23 -2.52142 0.00041 -0.01662 0.09597 0.07902 -2.44240 D24 -1.47832 0.00217 0.03519 0.11400 0.14769 -1.33063 D25 1.70597 0.00159 0.01210 0.10650 0.11756 1.82353 D26 -0.06743 0.00107 -0.08986 0.09266 0.00312 -0.06431 D27 3.12281 -0.00021 0.01973 -0.01607 0.00417 3.12697 D28 3.11830 0.00058 -0.11223 0.08530 -0.02763 3.09067 D29 0.02535 -0.00070 -0.00263 -0.02343 -0.02658 -0.00123 Item Value Threshold Converged? Maximum Force 0.018324 0.000450 NO RMS Force 0.003584 0.000300 NO Maximum Displacement 0.486308 0.001800 NO RMS Displacement 0.111216 0.001200 NO Predicted change in Energy=-7.889989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469287 -2.843505 -0.299441 2 1 0 -0.741348 -3.523512 -0.707012 3 1 0 -2.450977 -3.255922 -0.156588 4 6 0 -1.205128 -1.593331 -0.026913 5 1 0 -1.978323 -0.965661 0.390701 6 6 0 0.147305 -0.927876 -0.078221 7 1 0 0.004627 0.145125 0.008189 8 1 0 0.714798 -1.240675 0.799857 9 6 0 0.961796 -1.231603 -1.351814 10 1 0 1.969799 -0.852919 -1.187247 11 1 0 1.067666 -2.305310 -1.504836 12 6 0 0.381550 -0.602260 -2.604840 13 1 0 1.084356 -0.492291 -3.414003 14 6 0 -0.863749 -0.199978 -2.723929 15 1 0 -1.549325 -0.370606 -1.908345 16 1 0 -1.241165 0.253075 -3.617926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076298 0.000000 3 H 1.074342 1.815874 0.000000 4 C 1.306517 2.098387 2.081625 0.000000 5 H 2.064391 3.045928 2.401712 1.079907 0.000000 6 C 2.516335 2.814677 3.489557 1.508157 2.177065 7 H 3.346485 3.811415 4.198126 2.118246 2.304832 8 H 2.923652 3.098767 3.872742 2.119912 2.737871 9 C 3.100948 2.927340 4.144086 2.565496 3.428029 10 H 4.071602 3.835754 5.136140 3.460455 4.253269 11 H 2.859853 2.322299 3.886166 2.802992 3.829591 12 C 3.709938 3.660105 4.589016 3.185197 3.830708 13 H 4.663668 4.455255 5.544996 4.233959 4.907123 14 C 3.637727 3.889577 4.295268 3.054811 3.395507 15 H 2.951306 3.469415 3.493805 2.270091 2.413243 16 H 4.544578 4.794355 5.075191 4.038055 4.254152 6 7 8 9 10 6 C 0.000000 7 H 1.085889 0.000000 8 H 1.091289 1.746861 0.000000 9 C 1.541974 2.158972 2.165820 0.000000 10 H 2.134722 2.507401 2.382008 1.089290 0.000000 11 H 2.186233 3.069842 2.563118 1.089711 1.739007 12 C 2.558261 2.743825 3.480027 1.517509 2.143580 13 H 3.492168 3.644656 4.295727 2.194135 2.423326 14 C 2.924352 2.887498 3.998991 2.505906 3.288878 15 H 2.557041 2.520684 3.635606 2.712337 3.624478 16 H 3.981457 3.835669 5.057062 3.491786 4.176327 11 12 13 14 15 11 H 0.000000 12 C 2.140361 0.000000 13 H 2.632914 1.077392 0.000000 14 C 3.106280 1.314071 2.087285 0.000000 15 H 3.279412 2.065683 3.036131 1.079030 0.000000 16 H 4.042422 2.095505 2.450551 1.070948 1.845700 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 -1.959882 -0.577447 0.666118 2 1 0 -1.725710 -0.124084 1.613770 3 1 0 -2.681715 -1.372208 0.705123 4 6 0 -1.389751 -0.224246 -0.455125 5 1 0 -1.677534 -0.712389 -1.374416 6 6 0 -0.451688 0.938786 -0.659902 7 1 0 -0.001546 0.846696 -1.643795 8 1 0 -1.042849 1.856032 -0.669911 9 6 0 0.662171 1.056517 0.399882 10 1 0 1.147943 2.020010 0.250688 11 1 0 0.246367 1.084688 1.406750 12 6 0 1.695840 -0.051335 0.316052 13 1 0 2.639701 0.184738 0.778836 14 6 0 1.496855 -1.207683 -0.275596 15 1 0 0.522829 -1.425131 -0.685837 16 1 0 2.251240 -1.965901 -0.329789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4628281 2.5935517 2.1936749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8816736615 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) = -231.681631762 A.U. after 13 cycles Convg = 0.2923D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003948570 -0.013697549 -0.006894359 2 1 0.000304514 0.001698240 0.001977982 3 1 -0.000006669 0.000962249 -0.000438122 4 6 -0.002378996 0.007503790 0.018963229 5 1 -0.001607305 -0.003409437 -0.002123926 6 6 0.002750468 -0.000751468 -0.000548622 7 1 0.003032294 -0.001301954 -0.002093828 8 1 -0.000837252 0.000437810 -0.003116065 9 6 0.004494951 0.001350226 0.002157100 10 1 -0.001571406 0.000256513 -0.003854510 11 1 -0.001425279 0.002113298 0.002144418 12 6 0.006782672 0.000197733 0.001363238 13 1 -0.002706661 0.000613639 -0.001095443 14 6 -0.002483881 -0.002933247 0.004490546 15 1 0.000219753 0.006685349 -0.009977138 16 1 -0.000618635 0.000274806 -0.000954499 ------------------------------------------------------------------- Cartesian Forces: Max 0.018963229 RMS 0.004623124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012416116 RMS 0.002728916 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.41D-01 RLast= 6.57D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00249 0.00282 0.00819 0.01326 0.01421 Eigenvalues --- 0.02504 0.02684 0.02686 0.02819 0.03513 Eigenvalues --- 0.04073 0.04667 0.05274 0.05817 0.09409 Eigenvalues --- 0.09704 0.13122 0.14928 0.15888 0.15979 Eigenvalues --- 0.16009 0.16011 0.16656 0.17745 0.21849 Eigenvalues --- 0.22197 0.25238 0.28252 0.28595 0.34621 Eigenvalues --- 0.37036 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37505 0.38484 Eigenvalues --- 0.56625 0.573031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34315895D-03. Quartic linear search produced a step of 0.17842. Iteration 1 RMS(Cart)= 0.04201701 RMS(Int)= 0.01525230 Iteration 2 RMS(Cart)= 0.01998038 RMS(Int)= 0.00047200 Iteration 3 RMS(Cart)= 0.00013494 RMS(Int)= 0.00046275 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00046275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 -0.00162 0.00209 -0.00360 -0.00151 2.03239 R2 2.03021 -0.00042 0.00052 -0.00005 0.00047 2.03068 R3 2.46896 0.01242 -0.00323 0.00937 0.00614 2.47510 R4 2.04073 -0.00165 0.00133 -0.00206 -0.00073 2.03999 R5 2.85000 0.00925 -0.01135 0.02988 0.01849 2.86849 R6 4.28985 0.00812 0.08414 0.24396 0.32839 4.61824 R7 2.05203 -0.00185 0.00139 -0.00070 0.00069 2.05272 R8 2.06224 -0.00307 0.00188 -0.00248 -0.00060 2.06164 R9 2.91391 0.00042 -0.00230 0.00600 0.00355 2.91746 R10 2.05846 -0.00195 0.00188 0.00007 0.00195 2.06041 R11 2.05926 -0.00252 0.00241 -0.00175 0.00066 2.05991 R12 2.86768 -0.00119 -0.00492 -0.00432 -0.00951 2.85817 R13 2.03598 -0.00088 0.00106 -0.00060 0.00046 2.03644 R14 2.48323 0.00143 0.00018 -0.01024 -0.01018 2.47305 R15 2.03907 -0.00374 -0.00044 -0.00948 -0.00977 2.02930 R16 2.02380 0.00113 -0.00079 0.00400 0.00321 2.02701 A1 2.01067 0.00147 -0.00646 -0.00157 -0.00807 2.00260 A2 2.14933 -0.00148 0.00269 -0.00130 0.00135 2.15068 A3 2.12273 0.00002 0.00372 0.00338 0.00706 2.12979 A4 2.08526 -0.00257 0.00422 -0.01771 -0.01523 2.07002 A5 2.20983 -0.00249 0.00088 0.01058 0.00973 2.21957 A6 1.98095 0.00525 -0.00501 0.01920 0.01248 1.99343 A7 1.89174 0.00129 -0.00440 0.02004 0.01582 1.90757 A8 1.88860 -0.00044 0.00836 -0.00906 -0.00029 1.88831 A9 1.99859 0.00300 -0.00353 0.03780 0.03398 2.03257 A10 1.86244 0.00089 -0.00495 -0.00459 -0.00994 1.85250 A11 1.90685 -0.00334 0.00823 -0.03039 -0.02258 1.88427 A12 1.91075 -0.00147 -0.00411 -0.01598 -0.02020 1.89054 A13 1.87081 0.00366 -0.00629 0.02670 0.02050 1.89131 A14 1.94055 -0.00273 0.00436 -0.02613 -0.02132 1.91923 A15 1.98050 -0.00009 0.00780 0.02586 0.03275 2.01325 A16 1.84819 0.00030 -0.00527 -0.00354 -0.00887 1.83932 A17 1.91177 -0.00261 0.00638 -0.02711 -0.02094 1.89083 A18 1.90692 0.00148 -0.00757 0.00217 -0.00520 1.90172 A19 1.99659 0.00340 -0.00939 0.00060 -0.00873 1.98786 A20 2.17020 -0.00107 0.00819 0.02161 0.02876 2.19896 A21 2.11633 -0.00233 0.00133 -0.02178 -0.02039 2.09594 A22 2.07739 0.00214 0.01111 0.01688 0.02768 2.10507 A23 2.14020 -0.00087 -0.00086 -0.00255 -0.00325 2.13695 A24 2.06456 -0.00123 -0.01025 -0.01453 -0.02462 2.03994 D1 -3.13049 0.00011 -0.00547 -0.02094 -0.02593 3.12676 D2 -0.12586 0.00236 -0.00496 0.09550 0.09007 -0.03579 D3 0.04490 -0.00054 -0.00331 -0.04006 -0.04291 0.00199 D4 3.04953 0.00171 -0.00281 0.07638 0.07309 3.12263 D5 2.94762 -0.00197 0.01943 -0.09746 -0.07814 2.86948 D6 -1.32212 -0.00047 0.01586 -0.09714 -0.08173 -1.40385 D7 0.81409 -0.00066 0.01450 -0.09891 -0.08486 0.72923 D8 -0.32394 -0.00032 0.02053 0.01057 0.03165 -0.29229 D9 1.68950 0.00117 0.01695 0.01089 0.02807 1.71757 D10 -2.45748 0.00098 0.01560 0.00912 0.02494 -2.43254 D11 -2.96337 -0.00060 0.01379 -0.01756 -0.00380 -2.96717 D12 -0.95104 0.00042 0.00621 -0.02016 -0.01409 -0.96513 D13 1.20688 0.00019 0.00524 -0.01813 -0.01330 1.19358 D14 1.19452 -0.00185 0.01567 -0.04694 -0.03086 1.16366 D15 -3.07633 -0.00083 0.00808 -0.04953 -0.04115 -3.11748 D16 -0.91842 -0.00105 0.00711 -0.04751 -0.04036 -0.95877 D17 -0.83923 -0.00019 0.01912 -0.01504 0.00397 -0.83526 D18 1.17310 0.00083 0.01153 -0.01764 -0.00632 1.16678 D19 -2.95217 0.00061 0.01056 -0.01562 -0.00553 -2.95769 D20 2.77639 0.00230 0.02066 0.05748 0.07817 2.85455 D21 -0.35264 0.00181 0.01528 0.01864 0.03384 -0.31880 D22 0.68662 -0.00046 0.01947 0.02557 0.04524 0.73186 D23 -2.44240 -0.00095 0.01410 -0.01328 0.00091 -2.44149 D24 -1.33063 -0.00020 0.02635 0.04370 0.06989 -1.26073 D25 1.82353 -0.00068 0.02098 0.00486 0.02557 1.84910 D26 -0.06431 0.00131 0.00056 0.02575 0.02621 -0.03810 D27 3.12697 0.00046 0.00074 0.03077 0.03147 -3.12474 D28 3.09067 0.00075 -0.00493 -0.01581 -0.02074 3.06993 D29 -0.00123 -0.00010 -0.00474 -0.01079 -0.01548 -0.01671 Item Value Threshold Converged? Maximum Force 0.012416 0.000450 NO RMS Force 0.002729 0.000300 NO Maximum Displacement 0.160708 0.001800 NO RMS Displacement 0.052105 0.001200 NO Predicted change in Energy=-2.477961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491608 -2.851433 -0.299630 2 1 0 -0.779259 -3.524176 -0.743105 3 1 0 -2.478058 -3.259062 -0.175138 4 6 0 -1.198350 -1.623467 0.049069 5 1 0 -1.975654 -1.007750 0.475744 6 6 0 0.152735 -0.939061 -0.052425 7 1 0 0.020029 0.134187 0.049920 8 1 0 0.758113 -1.252389 0.799373 9 6 0 0.959786 -1.198054 -1.342802 10 1 0 1.965270 -0.799570 -1.204904 11 1 0 1.091285 -2.269999 -1.490684 12 6 0 0.377930 -0.595935 -2.602359 13 1 0 1.074670 -0.542174 -3.422701 14 6 0 -0.856347 -0.191422 -2.762292 15 1 0 -1.574684 -0.301594 -1.971702 16 1 0 -1.213260 0.214649 -3.688730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075497 0.000000 3 H 1.074590 1.810743 0.000000 4 C 1.309768 2.101398 2.088802 0.000000 5 H 2.057832 3.041275 2.396761 1.079519 0.000000 6 C 2.534194 2.833456 3.509777 1.517940 2.194020 7 H 3.364693 3.827711 4.219625 2.138644 2.338397 8 H 2.970857 3.147025 3.930549 2.128004 2.763705 9 C 3.135475 2.965596 4.174921 2.603043 3.458343 10 H 4.120639 3.894763 5.181958 3.501392 4.289382 11 H 2.903104 2.372925 3.930537 2.833950 3.855675 12 C 3.726259 3.656571 4.597860 3.251239 3.896623 13 H 4.655323 4.416970 5.527207 4.288240 4.971832 14 C 3.680206 3.897475 4.328248 3.173558 3.521948 15 H 3.050312 3.539377 3.576359 2.443868 2.578648 16 H 4.578683 4.779527 5.100168 4.165337 4.406626 6 7 8 9 10 6 C 0.000000 7 H 1.086254 0.000000 8 H 1.090971 1.740414 0.000000 9 C 1.543853 2.144221 2.152333 0.000000 10 H 2.152428 2.496086 2.383149 1.090322 0.000000 11 H 2.172754 3.049780 2.528022 1.090059 1.734267 12 C 2.582753 2.774122 3.485291 1.512477 2.124617 13 H 3.516567 3.691724 4.293078 2.183885 2.403757 14 C 2.986735 2.963544 4.051862 2.515273 3.279760 15 H 2.659693 2.611507 3.744971 2.760923 3.656123 16 H 4.052123 3.937637 5.116794 3.495888 4.159457 11 12 13 14 15 11 H 0.000000 12 C 2.132414 0.000000 13 H 2.591976 1.077635 0.000000 14 C 3.119414 1.308682 2.070748 0.000000 15 H 3.348640 2.072937 3.030240 1.073861 0.000000 16 H 4.039283 2.090247 2.424495 1.072645 1.829022 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 -1.956555 -0.646435 0.657398 2 1 0 -1.696618 -0.260088 1.626863 3 1 0 -2.655897 -1.462203 0.671094 4 6 0 -1.453951 -0.181050 -0.458979 5 1 0 -1.757099 -0.634197 -1.390709 6 6 0 -0.481360 0.973784 -0.615720 7 1 0 -0.044032 0.942384 -1.609554 8 1 0 -1.047054 1.905119 -0.562592 9 6 0 0.670803 1.046683 0.409311 10 1 0 1.175729 2.005765 0.290932 11 1 0 0.267895 1.055036 1.422141 12 6 0 1.704643 -0.051940 0.300737 13 1 0 2.625172 0.162173 0.818501 14 6 0 1.549728 -1.195484 -0.316480 15 1 0 0.613210 -1.444728 -0.779070 16 1 0 2.318844 -1.942615 -0.345203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4058989 2.5307832 2.1320485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4415621068 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) = -231.684046468 A.U. after 11 cycles Convg = 0.6571D-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 -0.000080064 -0.011002691 -0.004090315 2 1 0.001025634 0.001894573 0.000666262 3 1 0.000115227 0.001908906 0.001058345 4 6 -0.002417150 0.009292867 0.003419529 5 1 0.000950556 -0.002175341 0.000571838 6 6 0.004562338 0.001926302 0.002487268 7 1 -0.001171477 -0.001713149 -0.000491797 8 1 -0.001212284 0.000235303 -0.002047106 9 6 0.002970634 -0.004817697 0.001456280 10 1 -0.003040643 0.000333433 0.000444494 11 1 -0.000980673 0.001714121 0.000203436 12 6 0.009559604 -0.004446910 -0.001227019 13 1 -0.001138019 0.001664274 -0.000199942 14 6 -0.009869914 0.000824052 0.001627051 15 1 -0.000082416 0.003954913 -0.003401110 16 1 0.000808646 0.000407046 -0.000477215 ------------------------------------------------------------------- Cartesian Forces: Max 0.011002691 RMS 0.003511643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009263242 RMS 0.002026637 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.74D-01 RLast= 4.21D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00242 0.00278 0.00774 0.01282 0.01700 Eigenvalues --- 0.02103 0.02684 0.02692 0.02821 0.03432 Eigenvalues --- 0.03933 0.05093 0.05298 0.05844 0.09745 Eigenvalues --- 0.10150 0.13286 0.14949 0.15268 0.15996 Eigenvalues --- 0.16002 0.16019 0.16316 0.17884 0.21468 Eigenvalues --- 0.22009 0.25113 0.28403 0.28536 0.35434 Eigenvalues --- 0.36611 0.37175 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37336 0.38075 Eigenvalues --- 0.53384 0.603401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26324030D-03. Quartic linear search produced a step of 0.12386. Iteration 1 RMS(Cart)= 0.07459733 RMS(Int)= 0.00318721 Iteration 2 RMS(Cart)= 0.00453733 RMS(Int)= 0.00066665 Iteration 3 RMS(Cart)= 0.00002541 RMS(Int)= 0.00066648 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 -0.00078 -0.00019 -0.00263 -0.00281 2.02958 R2 2.03068 -0.00071 0.00006 -0.00232 -0.00226 2.02842 R3 2.47510 0.00714 0.00076 0.01813 0.01889 2.49399 R4 2.03999 -0.00170 -0.00009 -0.00573 -0.00582 2.03418 R5 2.86849 0.00002 0.00229 0.00342 0.00548 2.87397 R6 4.61824 0.00300 0.04067 0.16321 0.20493 4.82318 R7 2.05272 -0.00160 0.00009 -0.00558 -0.00550 2.04722 R8 2.06164 -0.00234 -0.00007 -0.00820 -0.00828 2.05336 R9 2.91746 -0.00111 0.00044 -0.00383 -0.00389 2.91357 R10 2.06041 -0.00263 0.00024 -0.00803 -0.00778 2.05263 R11 2.05991 -0.00183 0.00008 -0.00606 -0.00598 2.05393 R12 2.85817 0.00141 -0.00118 0.00244 0.00028 2.85845 R13 2.03644 -0.00050 0.00006 -0.00183 -0.00177 2.03467 R14 2.47305 0.00926 -0.00126 0.01839 0.01665 2.48971 R15 2.02930 -0.00117 -0.00121 -0.00600 -0.00670 2.02260 R16 2.02701 0.00030 0.00040 0.00165 0.00205 2.02905 A1 2.00260 0.00280 -0.00100 0.01895 0.01784 2.02044 A2 2.15068 -0.00147 0.00017 -0.01162 -0.01156 2.13913 A3 2.12979 -0.00133 0.00087 -0.00699 -0.00622 2.12357 A4 2.07002 0.00164 -0.00189 0.00118 -0.00098 2.06905 A5 2.21957 -0.00525 0.00121 -0.03039 -0.02946 2.19011 A6 1.99343 0.00360 0.00155 0.02866 0.02993 2.02336 A7 1.90757 0.00058 0.00196 -0.00034 0.00158 1.90914 A8 1.88831 0.00104 -0.00004 0.01266 0.01313 1.90144 A9 2.03257 -0.00381 0.00421 -0.02162 -0.01831 2.01426 A10 1.85250 -0.00005 -0.00123 0.00809 0.00667 1.85917 A11 1.88427 0.00197 -0.00280 0.00990 0.00728 1.89154 A12 1.89054 0.00056 -0.00250 -0.00624 -0.00847 1.88208 A13 1.89131 -0.00019 0.00254 -0.00393 -0.00079 1.89052 A14 1.91923 -0.00024 -0.00264 -0.00204 -0.00368 1.91555 A15 2.01325 -0.00078 0.00406 -0.00002 0.00123 2.01448 A16 1.83932 0.00063 -0.00110 0.01305 0.01161 1.85093 A17 1.89083 0.00006 -0.00259 -0.00207 -0.00355 1.88728 A18 1.90172 0.00066 -0.00064 -0.00368 -0.00374 1.89798 A19 1.98786 0.00163 -0.00108 0.01368 0.01368 2.00154 A20 2.19896 -0.00004 0.00356 0.00380 0.00450 2.20345 A21 2.09594 -0.00156 -0.00253 -0.01632 -0.01776 2.07818 A22 2.10507 0.00231 0.00343 0.02778 0.03000 2.13507 A23 2.13695 -0.00200 -0.00040 -0.01538 -0.01522 2.12173 A24 2.03994 -0.00022 -0.00305 -0.01183 -0.01432 2.02562 D1 3.12676 0.00061 -0.00321 0.03864 0.03540 -3.12103 D2 -0.03579 -0.00020 0.01116 0.00414 0.01533 -0.02047 D3 0.00199 0.00009 -0.00531 0.01237 0.00703 0.00902 D4 3.12263 -0.00072 0.00905 -0.02213 -0.01304 3.10958 D5 2.86948 -0.00005 -0.00968 -0.02968 -0.03950 2.82998 D6 -1.40385 0.00076 -0.01012 -0.01342 -0.02349 -1.42734 D7 0.72923 -0.00036 -0.01051 -0.02676 -0.03712 0.69211 D8 -0.29229 -0.00085 0.00392 -0.06314 -0.05940 -0.35169 D9 1.71757 -0.00004 0.00348 -0.04688 -0.04339 1.67418 D10 -2.43254 -0.00115 0.00309 -0.06022 -0.05702 -2.48955 D11 -2.96717 0.00012 -0.00047 0.01438 0.01321 -2.95396 D12 -0.96513 0.00063 -0.00175 0.02666 0.02462 -0.94051 D13 1.19358 0.00072 -0.00165 0.02007 0.01758 1.21116 D14 1.16366 0.00048 -0.00382 0.02228 0.01835 1.18201 D15 -3.11748 0.00099 -0.00510 0.03456 0.02976 -3.08773 D16 -0.95877 0.00109 -0.00500 0.02797 0.02271 -0.93606 D17 -0.83526 -0.00075 0.00049 0.01092 0.01116 -0.82410 D18 1.16678 -0.00024 -0.00078 0.02319 0.02257 1.18935 D19 -2.95769 -0.00015 -0.00068 0.01661 0.01553 -2.94217 D20 2.85455 -0.00001 0.00968 0.06973 0.07915 2.93370 D21 -0.31880 0.00096 0.00419 0.11237 0.11641 -0.20239 D22 0.73186 0.00072 0.00560 0.07642 0.08203 0.81389 D23 -2.44149 0.00169 0.00011 0.11906 0.11929 -2.32220 D24 -1.26073 -0.00038 0.00866 0.06404 0.07217 -1.18856 D25 1.84910 0.00058 0.00317 0.10669 0.10943 1.95853 D26 -0.03810 0.00110 0.00325 -0.01334 -0.01009 -0.04819 D27 -3.12474 -0.00092 0.00390 -0.02553 -0.02138 3.13707 D28 3.06993 0.00218 -0.00257 0.03225 0.02919 3.09912 D29 -0.01671 0.00016 -0.00192 0.02005 0.01790 0.00119 Item Value Threshold Converged? Maximum Force 0.009263 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.385709 0.001800 NO RMS Displacement 0.076068 0.001200 NO Predicted change in Energy=-1.231499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450651 -2.875465 -0.313674 2 1 0 -0.697811 -3.505889 -0.748749 3 1 0 -2.417384 -3.323865 -0.185054 4 6 0 -1.209334 -1.631314 0.054608 5 1 0 -2.006899 -1.063307 0.501802 6 6 0 0.132979 -0.924119 -0.050413 7 1 0 -0.018209 0.146405 0.018546 8 1 0 0.747196 -1.204926 0.800800 9 6 0 0.938032 -1.219798 -1.331662 10 1 0 1.940019 -0.819972 -1.205174 11 1 0 1.055910 -2.293580 -1.451820 12 6 0 0.360728 -0.648321 -2.607658 13 1 0 1.022591 -0.684247 -3.456142 14 6 0 -0.839625 -0.125264 -2.753805 15 1 0 -1.552889 -0.097486 -1.956275 16 1 0 -1.172055 0.263899 -3.697699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074008 0.000000 3 H 1.073396 1.818740 0.000000 4 C 1.319764 2.102634 2.093216 0.000000 5 H 2.063571 3.040361 2.397997 1.076440 0.000000 6 C 2.526844 2.800611 3.504463 1.520842 2.214362 7 H 3.360648 3.793395 4.223774 2.140178 2.377357 8 H 2.977127 3.127871 3.934003 2.136965 2.773896 9 C 3.079503 2.870885 4.123182 2.588875 3.472564 10 H 4.064046 3.792179 5.128069 3.487657 4.307104 11 H 2.813684 2.244892 3.837963 2.799867 3.835494 12 C 3.674728 3.569557 4.554717 3.243305 3.930218 13 H 4.559986 4.272168 5.431485 4.266591 4.998682 14 C 3.727090 3.933063 4.395322 3.208124 3.583495 15 H 3.228894 3.715708 3.780754 2.552314 2.679754 16 H 4.624375 4.809627 5.173159 4.203930 4.482662 6 7 8 9 10 6 C 0.000000 7 H 1.083344 0.000000 8 H 1.086591 1.738926 0.000000 9 C 1.541796 2.145686 2.141036 0.000000 10 H 2.147024 2.503204 2.365364 1.086203 0.000000 11 H 2.165910 3.044542 2.520867 1.086895 1.736089 12 C 2.582137 2.769861 3.475162 1.512624 2.119100 13 H 3.528163 3.721116 4.297500 2.192574 2.434534 14 C 2.982022 2.904214 4.039665 2.525977 3.256885 15 H 2.675403 2.512895 3.757430 2.802573 3.645071 16 H 4.051814 3.893025 5.106611 3.500280 4.131884 11 12 13 14 15 11 H 0.000000 12 C 2.127467 0.000000 13 H 2.570675 1.076699 0.000000 14 C 3.160667 1.317495 2.067266 0.000000 15 H 3.447193 2.095149 3.037596 1.070314 0.000000 16 H 4.067985 2.090397 2.402874 1.073729 1.818844 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 -1.932608 -0.643702 0.690419 2 1 0 -1.659653 -0.187316 1.623532 3 1 0 -2.631378 -1.455931 0.755095 4 6 0 -1.454794 -0.231315 -0.468636 5 1 0 -1.787074 -0.723463 -1.366468 6 6 0 -0.494940 0.932033 -0.664244 7 1 0 -0.030113 0.854588 -1.639730 8 1 0 -1.060504 1.859835 -0.664211 9 6 0 0.617620 1.057144 0.395799 10 1 0 1.110357 2.015872 0.262052 11 1 0 0.177375 1.081533 1.389243 12 6 0 1.674363 -0.024502 0.358792 13 1 0 2.544882 0.176715 0.959614 14 6 0 1.616837 -1.146583 -0.329262 15 1 0 0.761335 -1.416956 -0.912861 16 1 0 2.415902 -1.863329 -0.303473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4054866 2.5066830 2.1585227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3643058054 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) = -231.685303843 A.U. after 11 cycles Convg = 0.5912D-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 0.001651613 0.003201087 0.002362535 2 1 -0.000469287 0.000716624 -0.000710456 3 1 -0.000237889 0.000685947 0.000119027 4 6 0.000097211 -0.007271214 -0.000396368 5 1 0.000745390 0.000731472 0.000059480 6 6 0.000053914 0.001600501 -0.000799854 7 1 -0.000624595 0.000439763 0.000006444 8 1 -0.001181147 -0.000495717 0.001143494 9 6 -0.000204392 -0.002742340 -0.000849869 10 1 0.000221902 0.000419156 0.000339443 11 1 0.000635662 0.000419810 0.000146658 12 6 -0.003405368 0.002585831 -0.000017644 13 1 0.000160786 -0.000213511 0.000126026 14 6 0.001569666 -0.001636209 -0.001845975 15 1 0.000163412 0.001506436 0.000495946 16 1 0.000823122 0.000052363 -0.000178887 ------------------------------------------------------------------- Cartesian Forces: Max 0.007271214 RMS 0.001585112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005006819 RMS 0.000951291 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.02D+00 RLast= 3.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00266 0.00840 0.01215 0.01494 Eigenvalues --- 0.02366 0.02684 0.02765 0.02803 0.03442 Eigenvalues --- 0.03969 0.04939 0.05289 0.05928 0.09732 Eigenvalues --- 0.09927 0.13256 0.14799 0.15600 0.15998 Eigenvalues --- 0.16003 0.16031 0.16639 0.17823 0.21971 Eigenvalues --- 0.22306 0.25722 0.28343 0.28655 0.35396 Eigenvalues --- 0.36773 0.37209 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37288 0.37479 0.38079 Eigenvalues --- 0.56587 0.660851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.48750174D-04. Quartic linear search produced a step of 0.12827. Iteration 1 RMS(Cart)= 0.07934919 RMS(Int)= 0.00363267 Iteration 2 RMS(Cart)= 0.00475113 RMS(Int)= 0.00039780 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00039776 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02958 -0.00046 -0.00036 -0.00169 -0.00205 2.02753 R2 2.02842 -0.00006 -0.00029 -0.00015 -0.00044 2.02798 R3 2.49399 -0.00501 0.00242 -0.01257 -0.01015 2.48385 R4 2.03418 -0.00014 -0.00075 -0.00067 -0.00142 2.03276 R5 2.87397 -0.00093 0.00070 -0.00400 -0.00347 2.87050 R6 4.82318 0.00162 0.02629 0.16662 0.19354 5.01672 R7 2.04722 0.00052 -0.00071 0.00251 0.00181 2.04903 R8 2.05336 0.00036 -0.00106 0.00209 0.00103 2.05439 R9 2.91357 0.00063 -0.00050 0.00200 0.00121 2.91479 R10 2.05263 0.00040 -0.00100 0.00201 0.00101 2.05364 R11 2.05393 -0.00036 -0.00077 0.00027 -0.00050 2.05343 R12 2.85845 0.00080 0.00004 -0.00016 -0.00071 2.85774 R13 2.03467 0.00001 -0.00023 0.00064 0.00041 2.03507 R14 2.48971 -0.00291 0.00214 -0.00895 -0.00711 2.48259 R15 2.02260 0.00108 -0.00086 0.00283 0.00224 2.02484 R16 2.02905 -0.00008 0.00026 0.00090 0.00116 2.03022 A1 2.02044 0.00060 0.00229 0.00293 0.00511 2.02555 A2 2.13913 0.00025 -0.00148 0.00308 0.00148 2.14061 A3 2.12357 -0.00084 -0.00080 -0.00572 -0.00663 2.11693 A4 2.06905 0.00028 -0.00013 0.00088 0.00074 2.06979 A5 2.19011 0.00156 -0.00378 0.01066 0.00688 2.19699 A6 2.02336 -0.00185 0.00384 -0.01160 -0.00777 2.01559 A7 1.90914 -0.00014 0.00020 -0.00090 -0.00077 1.90837 A8 1.90144 -0.00155 0.00168 -0.01804 -0.01604 1.88540 A9 2.01426 0.00042 -0.00235 0.00576 0.00294 2.01720 A10 1.85917 0.00010 0.00086 0.00201 0.00275 1.86192 A11 1.89154 0.00012 0.00093 0.00467 0.00571 1.89725 A12 1.88208 0.00105 -0.00109 0.00645 0.00550 1.88758 A13 1.89052 -0.00002 -0.00010 -0.00575 -0.00555 1.88497 A14 1.91555 0.00012 -0.00047 0.00333 0.00344 1.91899 A15 2.01448 -0.00047 0.00016 0.00209 0.00055 2.01504 A16 1.85093 -0.00015 0.00149 -0.00192 -0.00061 1.85032 A17 1.88728 -0.00006 -0.00045 -0.00665 -0.00641 1.88087 A18 1.89798 0.00059 -0.00048 0.00827 0.00811 1.90610 A19 2.00154 -0.00066 0.00175 -0.00667 -0.00419 1.99735 A20 2.20345 0.00076 0.00058 0.01034 0.00932 2.21277 A21 2.07818 -0.00010 -0.00228 -0.00371 -0.00525 2.07293 A22 2.13507 -0.00090 0.00385 -0.00087 0.00199 2.13706 A23 2.12173 -0.00032 -0.00195 -0.00168 -0.00355 2.11818 A24 2.02562 0.00127 -0.00184 0.00408 0.00233 2.02795 D1 -3.12103 -0.00080 0.00454 -0.02614 -0.02161 3.14055 D2 -0.02047 -0.00090 0.00197 -0.02815 -0.02617 -0.04664 D3 0.00902 0.00020 0.00090 0.00471 0.00560 0.01462 D4 3.10958 0.00010 -0.00167 0.00270 0.00103 3.11062 D5 2.82998 0.00025 -0.00507 -0.12836 -0.13354 2.69643 D6 -1.42734 -0.00057 -0.00301 -0.13655 -0.13956 -1.56689 D7 0.69211 -0.00010 -0.00476 -0.13797 -0.14261 0.54950 D8 -0.35169 0.00019 -0.00762 -0.13008 -0.13782 -0.48951 D9 1.67418 -0.00063 -0.00557 -0.13827 -0.14384 1.53035 D10 -2.48955 -0.00016 -0.00731 -0.13969 -0.14689 -2.63645 D11 -2.95396 0.00045 0.00169 -0.00040 0.00088 -2.95308 D12 -0.94051 0.00033 0.00316 -0.00408 -0.00109 -0.94160 D13 1.21116 0.00086 0.00226 0.01117 0.01298 1.22414 D14 1.18201 0.00024 0.00235 -0.00695 -0.00470 1.17731 D15 -3.08773 0.00012 0.00382 -0.01063 -0.00667 -3.09439 D16 -0.93606 0.00065 0.00291 0.00463 0.00740 -0.92866 D17 -0.82410 -0.00048 0.00143 -0.01501 -0.01376 -0.83786 D18 1.18935 -0.00060 0.00289 -0.01869 -0.01573 1.17362 D19 -2.94217 -0.00007 0.00199 -0.00343 -0.00166 -2.94383 D20 2.93370 0.00010 0.01015 0.06107 0.07107 3.00478 D21 -0.20239 0.00017 0.01493 0.06869 0.08342 -0.11898 D22 0.81389 0.00049 0.01052 0.07215 0.08269 0.89659 D23 -2.32220 0.00056 0.01530 0.07977 0.09503 -2.22717 D24 -1.18856 0.00039 0.00926 0.07361 0.08262 -1.10595 D25 1.95853 0.00046 0.01404 0.08124 0.09496 2.05349 D26 -0.04819 0.00090 -0.00129 0.03023 0.02882 -0.01937 D27 3.13707 -0.00027 -0.00274 -0.01355 -0.01621 3.12086 D28 3.09912 0.00097 0.00374 0.03816 0.04163 3.14075 D29 0.00119 -0.00020 0.00230 -0.00561 -0.00339 -0.00221 Item Value Threshold Converged? Maximum Force 0.005007 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.329015 0.001800 NO RMS Displacement 0.079179 0.001200 NO Predicted change in Energy=-5.633850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448383 -2.861011 -0.360522 2 1 0 -0.732462 -3.428819 -0.922856 3 1 0 -2.399544 -3.330617 -0.197919 4 6 0 -1.196473 -1.653736 0.094080 5 1 0 -1.962652 -1.142726 0.649909 6 6 0 0.119756 -0.907852 -0.042187 7 1 0 -0.066519 0.159569 -0.001900 8 1 0 0.734626 -1.150105 0.821011 9 6 0 0.933549 -1.220265 -1.314686 10 1 0 1.920534 -0.780530 -1.198528 11 1 0 1.091024 -2.292014 -1.400257 12 6 0 0.345297 -0.699027 -2.606649 13 1 0 0.987062 -0.808386 -3.464510 14 6 0 -0.827858 -0.128870 -2.763222 15 1 0 -1.512881 0.009204 -1.950945 16 1 0 -1.152479 0.227936 -3.723185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072925 0.000000 3 H 1.073162 1.820533 0.000000 4 C 1.314395 2.097709 2.084364 0.000000 5 H 2.058627 3.035321 2.386745 1.075690 0.000000 6 C 2.524922 2.803057 3.498702 1.519004 2.206941 7 H 3.340967 3.764062 4.202716 2.138710 2.390847 8 H 3.014755 3.222725 3.951692 2.123962 2.702710 9 C 3.045666 2.794071 4.100032 2.590273 3.500519 10 H 4.047253 3.758698 5.115392 3.485549 4.315906 11 H 2.802391 2.201213 3.835151 2.805902 3.853438 12 C 3.596742 3.383561 4.501267 3.253070 4.016052 13 H 4.447404 4.035273 5.338667 4.259812 5.073563 14 C 3.690883 3.779644 4.393423 3.259642 3.736994 15 H 3.282033 3.672332 3.874749 2.654734 2.879875 16 H 4.575659 4.624944 5.161973 4.256070 4.653928 6 7 8 9 10 6 C 0.000000 7 H 1.084301 0.000000 8 H 1.087135 1.741913 0.000000 9 C 1.542438 2.151160 2.146088 0.000000 10 H 2.143860 2.502816 2.370971 1.086737 0.000000 11 H 2.168783 3.050503 2.522897 1.086630 1.735904 12 C 2.582817 2.773355 3.479067 1.512250 2.114431 13 H 3.531912 3.746550 4.306528 2.189577 2.450881 14 C 2.984764 2.878843 4.041164 2.528232 3.229023 15 H 2.673920 2.431738 3.752203 2.810950 3.602519 16 H 4.056887 3.877105 5.109782 3.499952 4.102962 11 12 13 14 15 11 H 0.000000 12 C 2.132861 0.000000 13 H 2.544228 1.076915 0.000000 14 C 3.196713 1.313730 2.060942 0.000000 15 H 3.518406 2.093887 3.034641 1.071501 0.000000 16 H 4.096272 2.085484 2.391341 1.074345 1.821693 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 -1.868490 -0.715968 0.688061 2 1 0 -1.470245 -0.391736 1.630102 3 1 0 -2.589826 -1.509475 0.729249 4 6 0 -1.492422 -0.194047 -0.458153 5 1 0 -1.933940 -0.569603 -1.364314 6 6 0 -0.512078 0.952666 -0.635207 7 1 0 -0.052522 0.884224 -1.614917 8 1 0 -1.075371 1.882345 -0.619027 9 6 0 0.601427 1.046966 0.427961 10 1 0 1.106223 2.001052 0.301875 11 1 0 0.163771 1.068456 1.422325 12 6 0 1.649963 -0.041160 0.369196 13 1 0 2.487997 0.111568 1.028074 14 6 0 1.636609 -1.105702 -0.400518 15 1 0 0.832687 -1.315871 -1.077018 16 1 0 2.441168 -1.817489 -0.384390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3671896 2.5218223 2.1805337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6312210012 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) = -231.686022783 A.U. after 12 cycles Convg = 0.7909D-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 -0.000973813 -0.001398253 -0.001259332 2 1 -0.000421101 -0.000149242 -0.000096119 3 1 -0.000011242 -0.000374675 0.000262839 4 6 0.001467713 -0.000690510 0.000896154 5 1 0.000296761 0.000959085 0.000778965 6 6 -0.000457782 0.000181042 -0.001159739 7 1 -0.000042581 -0.000050669 0.000058610 8 1 -0.000038919 0.000626017 0.000550944 9 6 -0.000036041 -0.000390619 0.001425282 10 1 0.000464791 -0.000085283 0.000216048 11 1 0.000229927 0.000677224 -0.000200915 12 6 0.001413216 -0.000283367 -0.000833107 13 1 0.000120649 -0.001087073 0.000094041 14 6 -0.001810196 0.003097929 -0.000614646 15 1 -0.000450241 -0.000508154 -0.000495792 16 1 0.000248859 -0.000523451 0.000376766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097929 RMS 0.000837517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002412910 RMS 0.000690139 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.28D+00 RLast= 4.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00254 0.00857 0.01242 0.01504 Eigenvalues --- 0.02359 0.02680 0.02774 0.02855 0.03702 Eigenvalues --- 0.04060 0.05216 0.05612 0.06282 0.09725 Eigenvalues --- 0.10017 0.13287 0.15213 0.15707 0.15993 Eigenvalues --- 0.16001 0.16018 0.16284 0.18072 0.21904 Eigenvalues --- 0.22297 0.25447 0.28322 0.28768 0.36021 Eigenvalues --- 0.36775 0.37213 0.37221 0.37229 0.37230 Eigenvalues --- 0.37230 0.37253 0.37293 0.37510 0.38397 Eigenvalues --- 0.58213 0.777611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33429788D-03. Quartic linear search produced a step of 1.20640. Iteration 1 RMS(Cart)= 0.11386036 RMS(Int)= 0.05010872 Iteration 2 RMS(Cart)= 0.08385185 RMS(Int)= 0.00483087 Iteration 3 RMS(Cart)= 0.00606432 RMS(Int)= 0.00106267 Iteration 4 RMS(Cart)= 0.00001545 RMS(Int)= 0.00106261 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02753 -0.00015 -0.00247 -0.00110 -0.00357 2.02396 R2 2.02798 0.00021 -0.00053 0.00094 0.00040 2.02839 R3 2.48385 0.00241 -0.01224 0.00528 -0.00696 2.47689 R4 2.03276 0.00065 -0.00171 0.00239 0.00068 2.03344 R5 2.87050 0.00028 -0.00419 0.00173 -0.00315 2.86735 R6 5.01672 0.00101 0.23349 0.16036 0.39565 5.41237 R7 2.04903 -0.00004 0.00218 0.00081 0.00299 2.05203 R8 2.05439 0.00028 0.00124 0.00205 0.00329 2.05768 R9 2.91479 -0.00051 0.00146 -0.00360 -0.00289 2.91190 R10 2.05364 0.00041 0.00122 0.00241 0.00363 2.05726 R11 2.05343 -0.00062 -0.00060 -0.00149 -0.00210 2.05134 R12 2.85774 0.00076 -0.00085 0.00002 -0.00240 2.85533 R13 2.03507 0.00011 0.00049 0.00106 0.00156 2.03663 R14 2.48259 0.00231 -0.00858 0.00343 -0.00607 2.47652 R15 2.02484 0.00028 0.00271 0.00085 0.00416 2.02900 R16 2.03022 -0.00059 0.00140 -0.00132 0.00008 2.03030 A1 2.02555 -0.00038 0.00616 -0.00481 0.00119 2.02674 A2 2.14061 0.00042 0.00179 0.00555 0.00718 2.14779 A3 2.11693 -0.00004 -0.00800 -0.00053 -0.00869 2.10825 A4 2.06979 -0.00010 0.00090 -0.00061 0.00022 2.07001 A5 2.19699 0.00234 0.00830 0.02014 0.02837 2.22536 A6 2.01559 -0.00223 -0.00937 -0.02014 -0.02957 1.98602 A7 1.90837 -0.00053 -0.00093 -0.00192 -0.00334 1.90502 A8 1.88540 -0.00039 -0.01935 -0.00559 -0.02413 1.86126 A9 2.01720 0.00129 0.00355 0.01687 0.01938 2.03657 A10 1.86192 -0.00009 0.00332 -0.00885 -0.00584 1.85608 A11 1.89725 -0.00011 0.00688 0.00007 0.00708 1.90433 A12 1.88758 -0.00027 0.00664 -0.00262 0.00447 1.89205 A13 1.88497 -0.00008 -0.00669 0.00078 -0.00527 1.87971 A14 1.91899 0.00017 0.00415 0.00128 0.00714 1.92613 A15 2.01504 0.00015 0.00067 0.00277 -0.00111 2.01392 A16 1.85032 -0.00016 -0.00074 -0.00532 -0.00654 1.84378 A17 1.88087 0.00011 -0.00773 -0.00115 -0.00703 1.87384 A18 1.90610 -0.00021 0.00979 0.00085 0.01147 1.91756 A19 1.99735 -0.00048 -0.00505 -0.00658 -0.00962 1.98773 A20 2.21277 -0.00027 0.01124 0.00168 0.00880 2.22157 A21 2.07293 0.00075 -0.00633 0.00504 0.00074 2.07367 A22 2.13706 -0.00046 0.00240 -0.00319 -0.00311 2.13395 A23 2.11818 0.00000 -0.00428 0.00129 -0.00233 2.11585 A24 2.02795 0.00046 0.00281 0.00195 0.00543 2.03338 D1 3.14055 -0.00014 -0.02607 0.00422 -0.02175 3.11880 D2 -0.04664 -0.00015 -0.03158 -0.01330 -0.04497 -0.09161 D3 0.01462 -0.00031 0.00676 -0.01230 -0.00546 0.00916 D4 3.11062 -0.00033 0.00124 -0.02983 -0.02867 3.08194 D5 2.69643 -0.00007 -0.16111 -0.16247 -0.32398 2.37245 D6 -1.56689 -0.00067 -0.16836 -0.17703 -0.34539 -1.91228 D7 0.54950 -0.00044 -0.17205 -0.17333 -0.34517 0.20433 D8 -0.48951 -0.00004 -0.16627 -0.17910 -0.34565 -0.83517 D9 1.53035 -0.00064 -0.17352 -0.19366 -0.36706 1.16329 D10 -2.63645 -0.00042 -0.17721 -0.18997 -0.36684 -3.00328 D11 -2.95308 0.00013 0.00106 0.02627 0.02622 -2.92686 D12 -0.94160 -0.00001 -0.00131 0.02106 0.01929 -0.92231 D13 1.22414 -0.00004 0.01565 0.02535 0.03986 1.26400 D14 1.17731 -0.00001 -0.00567 0.01660 0.01054 1.18785 D15 -3.09439 -0.00016 -0.00804 0.01139 0.00361 -3.09079 D16 -0.92866 -0.00019 0.00892 0.01567 0.02419 -0.90447 D17 -0.83786 0.00030 -0.01660 0.02838 0.01131 -0.82655 D18 1.17362 0.00015 -0.01897 0.02317 0.00438 1.17800 D19 -2.94383 0.00012 -0.00201 0.02746 0.02495 -2.91888 D20 3.00478 0.00021 0.08574 0.07392 0.15912 -3.11928 D21 -0.11898 -0.00004 0.10064 0.06427 0.16402 0.04504 D22 0.89659 0.00014 0.09976 0.07196 0.17178 1.06837 D23 -2.22717 -0.00011 0.11465 0.06230 0.17667 -2.05049 D24 -1.10595 0.00037 0.09967 0.07839 0.17739 -0.92856 D25 2.05349 0.00012 0.11456 0.06874 0.18228 2.23577 D26 -0.01937 -0.00081 0.03476 -0.03386 0.00036 -0.01901 D27 3.12086 0.00038 -0.01956 0.01563 -0.00375 3.11710 D28 3.14075 -0.00106 0.05022 -0.04378 0.00556 -3.13688 D29 -0.00221 0.00013 -0.00410 0.00571 0.00144 -0.00077 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.667318 0.001800 NO RMS Displacement 0.175414 0.001200 NO Predicted change in Energy=-9.844362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493698 -2.818840 -0.455671 2 1 0 -0.932450 -3.217839 -1.275986 3 1 0 -2.380796 -3.358231 -0.183184 4 6 0 -1.157775 -1.718632 0.172555 5 1 0 -1.785766 -1.370923 0.974185 6 6 0 0.089411 -0.879931 -0.035817 7 1 0 -0.186539 0.170133 -0.054852 8 1 0 0.709351 -1.017874 0.848657 9 6 0 0.939215 -1.200844 -1.280506 10 1 0 1.890549 -0.682304 -1.174424 11 1 0 1.183707 -2.258101 -1.308525 12 6 0 0.339592 -0.777259 -2.601143 13 1 0 0.943404 -1.032621 -3.456550 14 6 0 -0.786279 -0.134281 -2.792063 15 1 0 -1.428154 0.151181 -1.980064 16 1 0 -1.111174 0.139117 -3.778982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071035 0.000000 3 H 1.073376 1.819789 0.000000 4 C 1.310714 2.096823 2.076202 0.000000 5 H 2.055786 3.033565 2.375491 1.076050 0.000000 6 C 2.538086 2.836905 3.502229 1.517337 2.185741 7 H 3.286835 3.677759 4.156993 2.135989 2.447713 8 H 3.130204 3.471234 4.011356 2.105786 2.523096 9 C 3.036005 2.751621 4.108638 2.603240 3.540915 10 H 4.066266 3.795863 5.136880 3.490073 4.313468 11 H 2.865359 2.323849 3.896455 2.822616 3.849106 12 C 3.483110 3.054597 4.461889 3.289634 4.201494 13 H 4.258558 3.612321 5.212839 4.249232 5.214809 14 C 3.628502 3.439213 4.443263 3.381884 4.088139 15 H 3.339026 3.477319 4.056141 2.864101 3.342495 16 H 4.465449 4.191192 5.174278 4.366698 5.032682 6 7 8 9 10 6 C 0.000000 7 H 1.085885 0.000000 8 H 1.088875 1.740778 0.000000 9 C 1.540910 2.156184 2.149337 0.000000 10 H 2.139996 2.508862 2.366578 1.088657 0.000000 11 H 2.171779 3.057056 2.533103 1.085520 1.732266 12 C 2.579541 2.767303 3.477893 1.510978 2.109506 13 H 3.529028 3.780865 4.311590 2.182541 2.495578 14 C 2.986590 2.818631 4.033917 2.529761 3.175295 15 H 2.673255 2.290940 3.733267 2.814567 3.515330 16 H 4.060929 3.837324 5.105682 3.498853 4.058177 11 12 13 14 15 11 H 0.000000 12 C 2.139225 0.000000 13 H 2.484665 1.077738 0.000000 14 C 3.254588 1.310518 2.059214 0.000000 15 H 3.616272 2.091092 3.034087 1.073701 0.000000 16 H 4.137184 2.081291 2.387095 1.074390 1.826671 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 -1.761921 -0.894140 0.616194 2 1 0 -1.112003 -0.915117 1.467241 3 1 0 -2.572946 -1.597221 0.623432 4 6 0 -1.579054 -0.091154 -0.403484 5 1 0 -2.264669 -0.145077 -1.231076 6 6 0 -0.535401 1.001327 -0.543431 7 1 0 -0.096888 0.950069 -1.535513 8 1 0 -1.067931 1.949724 -0.492404 9 6 0 0.592468 1.019524 0.506323 10 1 0 1.120381 1.966582 0.408541 11 1 0 0.175575 1.018973 1.508598 12 6 0 1.616965 -0.083378 0.375680 13 1 0 2.381973 -0.060564 1.134471 14 6 0 1.672332 -1.010041 -0.549354 15 1 0 0.942315 -1.081588 -1.333440 16 1 0 2.461863 -1.738606 -0.561412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3260337 2.5389922 2.1792529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6538705127 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) = -231.687049795 A.U. after 13 cycles Convg = 0.4146D-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 -0.003387903 -0.003520247 -0.004043872 2 1 0.001300910 -0.000453550 -0.000249869 3 1 -0.000239790 -0.000458898 -0.000577314 4 6 0.004282990 0.004141923 0.004272862 5 1 -0.000407338 0.000493454 0.000789387 6 6 -0.000615880 -0.001568626 0.000055800 7 1 0.000398259 -0.000278666 0.000342654 8 1 0.000504544 0.001141390 -0.000823372 9 6 0.000007863 0.002776510 0.003573772 10 1 -0.000078597 -0.000249825 0.000077228 11 1 -0.001673089 -0.000498621 -0.000158717 12 6 0.006556674 -0.005060463 -0.002782245 13 1 -0.000393679 -0.000222588 0.000005239 14 6 -0.005497892 0.004945057 0.000566194 15 1 -0.000626883 -0.001119586 -0.001948359 16 1 -0.000130189 -0.000067264 0.000900612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006556674 RMS 0.002347226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006905571 RMS 0.001524956 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.04D+00 RLast= 1.04D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00253 0.00866 0.01259 0.01562 Eigenvalues --- 0.02384 0.02708 0.02791 0.02877 0.03604 Eigenvalues --- 0.04097 0.05199 0.05509 0.06504 0.09774 Eigenvalues --- 0.10281 0.13387 0.15292 0.15706 0.15958 Eigenvalues --- 0.15996 0.16097 0.16461 0.18202 0.22012 Eigenvalues --- 0.22995 0.25953 0.28334 0.28808 0.36306 Eigenvalues --- 0.36819 0.37189 0.37223 0.37230 0.37230 Eigenvalues --- 0.37241 0.37249 0.37285 0.37534 0.39469 Eigenvalues --- 0.58203 0.816901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.45685362D-04. Quartic linear search produced a step of 0.04341. Iteration 1 RMS(Cart)= 0.05084883 RMS(Int)= 0.00172516 Iteration 2 RMS(Cart)= 0.00294190 RMS(Int)= 0.00003149 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02396 0.00104 -0.00016 0.00101 0.00085 2.02481 R2 2.02839 0.00028 0.00002 0.00062 0.00064 2.02903 R3 2.47689 0.00665 -0.00030 0.00459 0.00429 2.48118 R4 2.03344 0.00099 0.00003 0.00186 0.00189 2.03533 R5 2.86735 -0.00165 -0.00014 -0.00438 -0.00453 2.86282 R6 5.41237 0.00075 0.01717 0.13636 0.15356 5.56593 R7 2.05203 -0.00038 0.00013 0.00065 0.00078 2.05281 R8 2.05768 -0.00053 0.00014 -0.00023 -0.00008 2.05759 R9 2.91190 -0.00162 -0.00013 -0.00334 -0.00347 2.90842 R10 2.05726 -0.00018 0.00016 0.00080 0.00096 2.05822 R11 2.05134 0.00011 -0.00009 0.00003 -0.00006 2.05128 R12 2.85533 0.00180 -0.00010 0.00548 0.00535 2.86069 R13 2.03663 -0.00017 0.00007 -0.00012 -0.00006 2.03657 R14 2.47652 0.00691 -0.00026 0.00474 0.00447 2.48099 R15 2.02900 -0.00114 0.00018 -0.00156 -0.00137 2.02764 R16 2.03030 -0.00081 0.00000 -0.00108 -0.00108 2.02922 A1 2.02674 -0.00013 0.00005 0.00093 0.00097 2.02771 A2 2.14779 -0.00110 0.00031 -0.00443 -0.00412 2.14366 A3 2.10825 0.00124 -0.00038 0.00334 0.00296 2.11121 A4 2.07001 0.00135 0.00001 0.00508 0.00499 2.07500 A5 2.22536 -0.00216 0.00123 0.00024 0.00138 2.22673 A6 1.98602 0.00085 -0.00128 -0.00383 -0.00522 1.98080 A7 1.90502 0.00049 -0.00015 0.00454 0.00437 1.90940 A8 1.86126 0.00217 -0.00105 -0.00153 -0.00257 1.85870 A9 2.03657 -0.00282 0.00084 -0.00177 -0.00095 2.03562 A10 1.85608 -0.00069 -0.00025 -0.00536 -0.00561 1.85046 A11 1.90433 0.00130 0.00031 0.00449 0.00479 1.90911 A12 1.89205 -0.00031 0.00019 -0.00109 -0.00089 1.89116 A13 1.87971 -0.00072 -0.00023 0.00258 0.00232 1.88203 A14 1.92613 -0.00091 0.00031 -0.01106 -0.01070 1.91543 A15 2.01392 0.00229 -0.00005 0.01165 0.01152 2.02544 A16 1.84378 0.00075 -0.00028 0.00298 0.00269 1.84647 A17 1.87384 0.00008 -0.00031 0.00014 -0.00019 1.87365 A18 1.91756 -0.00155 0.00050 -0.00632 -0.00578 1.91178 A19 1.98773 0.00101 -0.00042 0.00110 0.00070 1.98844 A20 2.22157 -0.00170 0.00038 -0.00065 -0.00034 2.22123 A21 2.07367 0.00070 0.00003 -0.00063 -0.00057 2.07309 A22 2.13395 0.00052 -0.00013 -0.00043 -0.00062 2.13332 A23 2.11585 0.00018 -0.00010 0.00062 0.00051 2.11636 A24 2.03338 -0.00069 0.00024 -0.00013 0.00009 2.03347 D1 3.11880 0.00025 -0.00094 -0.00918 -0.01016 3.10864 D2 -0.09161 0.00111 -0.00195 0.01906 0.01715 -0.07446 D3 0.00916 -0.00021 -0.00024 -0.00303 -0.00330 0.00586 D4 3.08194 0.00066 -0.00124 0.02522 0.02401 3.10595 D5 2.37245 -0.00105 -0.01406 -0.10161 -0.11565 2.25680 D6 -1.91228 -0.00049 -0.01499 -0.10643 -0.12140 -2.03368 D7 0.20433 -0.00107 -0.01498 -0.11018 -0.12513 0.07920 D8 -0.83517 -0.00020 -0.01500 -0.07422 -0.08925 -0.92441 D9 1.16329 0.00036 -0.01593 -0.07904 -0.09500 1.06829 D10 -3.00328 -0.00022 -0.01592 -0.08279 -0.09873 -3.10202 D11 -2.92686 -0.00028 0.00114 0.04613 0.04726 -2.87960 D12 -0.92231 -0.00027 0.00084 0.04531 0.04615 -0.87616 D13 1.26400 -0.00133 0.00173 0.03659 0.03829 1.30229 D14 1.18785 0.00011 0.00046 0.03753 0.03799 1.22584 D15 -3.09079 0.00012 0.00016 0.03672 0.03688 -3.05391 D16 -0.90447 -0.00093 0.00105 0.02800 0.02902 -0.87546 D17 -0.82655 0.00040 0.00049 0.04208 0.04258 -0.78398 D18 1.17800 0.00042 0.00019 0.04126 0.04146 1.21946 D19 -2.91888 -0.00064 0.00108 0.03254 0.03360 -2.88527 D20 -3.11928 0.00007 0.00691 0.00810 0.01501 -3.10427 D21 0.04504 -0.00017 0.00712 0.01721 0.02432 0.06936 D22 1.06837 -0.00053 0.00746 -0.00270 0.00475 1.07311 D23 -2.05049 -0.00077 0.00767 0.00640 0.01406 -2.03643 D24 -0.92856 -0.00067 0.00770 -0.00308 0.00460 -0.92395 D25 2.23577 -0.00091 0.00791 0.00602 0.01392 2.24969 D26 -0.01901 -0.00140 0.00002 -0.02504 -0.02503 -0.04404 D27 3.11710 0.00017 -0.00016 -0.01008 -0.01024 3.10686 D28 -3.13688 -0.00165 0.00024 -0.01556 -0.01534 3.13097 D29 -0.00077 -0.00009 0.00006 -0.00060 -0.00054 -0.00131 Item Value Threshold Converged? Maximum Force 0.006906 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.179030 0.001800 NO RMS Displacement 0.050802 0.001200 NO Predicted change in Energy=-3.180561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504080 -2.806098 -0.469634 2 1 0 -0.991760 -3.139665 -1.349601 3 1 0 -2.372119 -3.370043 -0.184434 4 6 0 -1.133692 -1.745991 0.210742 5 1 0 -1.713225 -1.449837 1.068924 6 6 0 0.079320 -0.870948 -0.029970 7 1 0 -0.228475 0.170163 -0.067294 8 1 0 0.709585 -0.966574 0.852738 9 6 0 0.929946 -1.196932 -1.270499 10 1 0 1.883746 -0.681605 -1.165700 11 1 0 1.166466 -2.256241 -1.284950 12 6 0 0.341852 -0.791280 -2.605119 13 1 0 0.948068 -1.067901 -3.452137 14 6 0 -0.773663 -0.131481 -2.814758 15 1 0 -1.423568 0.163019 -2.013400 16 1 0 -1.085805 0.134163 -3.807274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071485 0.000000 3 H 1.073715 1.821010 0.000000 4 C 1.312984 2.096936 2.080243 0.000000 5 H 2.061637 3.037317 2.385841 1.077052 0.000000 6 C 2.538752 2.834733 3.504124 1.514939 2.180802 7 H 3.263001 3.630686 4.140289 2.137374 2.473838 8 H 3.167464 3.530892 4.043425 2.101742 2.479977 9 C 3.025770 2.733757 4.099461 2.598874 3.538815 10 H 4.058983 3.787402 5.128642 3.483166 4.303711 11 H 2.845856 2.332929 3.869531 2.790730 3.805736 12 C 3.468033 2.978214 4.458181 3.319303 4.260942 13 H 4.234345 3.532109 5.196285 4.267342 5.260070 14 C 3.631349 3.353122 4.467880 3.448175 4.207591 15 H 3.347440 3.396293 4.089914 2.945361 3.490834 16 H 4.467654 4.094747 5.201830 4.436409 5.165270 6 7 8 9 10 6 C 0.000000 7 H 1.086298 0.000000 8 H 1.088831 1.737408 0.000000 9 C 1.539072 2.158377 2.147035 0.000000 10 H 2.140488 2.528534 2.352436 1.089165 0.000000 11 H 2.162382 3.052210 2.538049 1.085489 1.734414 12 C 2.589722 2.773121 3.481772 1.513810 2.112201 13 H 3.536204 3.791334 4.312666 2.185525 2.500502 14 C 3.004902 2.817229 4.043258 2.534208 3.175509 15 H 2.694764 2.283774 3.747141 2.817871 3.517146 16 H 4.078700 3.837155 5.113782 3.502898 4.057293 11 12 13 14 15 11 H 0.000000 12 C 2.137510 0.000000 13 H 2.481239 1.077709 0.000000 14 C 3.258684 1.312881 2.060945 0.000000 15 H 3.618250 2.092254 3.034763 1.072978 0.000000 16 H 4.141120 2.083224 2.389084 1.073819 1.825624 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 -1.731419 -0.951450 0.584264 2 1 0 -1.015382 -1.046687 1.375655 3 1 0 -2.547950 -1.648558 0.597796 4 6 0 -1.613094 -0.068310 -0.380095 5 1 0 -2.354541 -0.048156 -1.161051 6 6 0 -0.554032 1.005197 -0.525039 7 1 0 -0.120860 0.952747 -1.519854 8 1 0 -1.073354 1.960804 -0.473354 9 6 0 0.572836 1.008644 0.523245 10 1 0 1.087471 1.966237 0.456571 11 1 0 0.146027 0.971400 1.520608 12 6 0 1.618211 -0.076728 0.379097 13 1 0 2.370065 -0.064786 1.151125 14 6 0 1.708932 -0.971076 -0.577757 15 1 0 0.986341 -1.038906 -1.368038 16 1 0 2.513576 -1.681752 -0.601743 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3470927 2.5229044 2.1604141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3928170485 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) = -231.687419246 A.U. after 11 cycles Convg = 0.3548D-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 -0.002557267 -0.001018189 -0.002833843 2 1 0.001007250 -0.000469566 0.000031580 3 1 0.000244471 -0.000323031 -0.000156260 4 6 0.001276254 0.003186153 0.002205897 5 1 -0.000287275 -0.000531876 0.000291875 6 6 0.000288206 -0.000819017 0.000871051 7 1 -0.000185976 -0.000407519 0.000182368 8 1 0.000857224 0.000868536 -0.001065876 9 6 0.000519794 0.001218329 0.001699246 10 1 -0.000564858 -0.000342669 -0.000282939 11 1 -0.000756772 -0.000478225 -0.000218789 12 6 0.004221572 -0.002382995 -0.001281941 13 1 -0.000114088 0.000016582 0.000236086 14 6 -0.003193002 0.001765894 0.001044907 15 1 -0.000496355 -0.000131166 -0.001204934 16 1 -0.000259177 -0.000151243 0.000481573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221572 RMS 0.001339805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004048500 RMS 0.000956265 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.16D+00 RLast= 3.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00245 0.00875 0.01308 0.01579 Eigenvalues --- 0.02386 0.02657 0.02752 0.03028 0.03696 Eigenvalues --- 0.03946 0.05135 0.05422 0.05878 0.09861 Eigenvalues --- 0.10127 0.13331 0.15246 0.15715 0.15890 Eigenvalues --- 0.16017 0.16163 0.16533 0.18552 0.21030 Eigenvalues --- 0.22216 0.25340 0.28473 0.28717 0.35932 Eigenvalues --- 0.36824 0.37122 0.37222 0.37227 0.37230 Eigenvalues --- 0.37232 0.37272 0.37344 0.37437 0.38170 Eigenvalues --- 0.57691 0.642671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59317894D-04. Quartic linear search produced a step of 0.42622. Iteration 1 RMS(Cart)= 0.02326712 RMS(Int)= 0.00033803 Iteration 2 RMS(Cart)= 0.00046507 RMS(Int)= 0.00003783 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02481 0.00060 0.00036 0.00133 0.00169 2.02650 R2 2.02903 -0.00007 0.00027 -0.00040 -0.00013 2.02890 R3 2.48118 0.00336 0.00183 0.00281 0.00464 2.48582 R4 2.03533 0.00024 0.00081 0.00032 0.00112 2.03646 R5 2.86282 -0.00031 -0.00193 0.00267 0.00075 2.86357 R6 5.56593 0.00000 0.06545 -0.01686 0.04858 5.61450 R7 2.05281 -0.00034 0.00033 -0.00043 -0.00010 2.05271 R8 2.05759 -0.00044 -0.00004 -0.00095 -0.00098 2.05661 R9 2.90842 -0.00063 -0.00148 0.00071 -0.00076 2.90766 R10 2.05822 -0.00068 0.00041 -0.00200 -0.00159 2.05663 R11 2.05128 0.00030 -0.00003 0.00142 0.00139 2.05267 R12 2.86069 0.00034 0.00228 0.00253 0.00482 2.86551 R13 2.03657 -0.00025 -0.00002 -0.00104 -0.00106 2.03551 R14 2.48099 0.00405 0.00190 0.00383 0.00574 2.48673 R15 2.02764 -0.00063 -0.00058 -0.00131 -0.00190 2.02573 R16 2.02922 -0.00041 -0.00046 -0.00065 -0.00111 2.02812 A1 2.02771 -0.00003 0.00041 0.00041 0.00069 2.02840 A2 2.14366 -0.00063 -0.00176 -0.00368 -0.00558 2.13809 A3 2.11121 0.00070 0.00126 0.00435 0.00547 2.11668 A4 2.07500 0.00056 0.00213 -0.00098 0.00110 2.07610 A5 2.22673 -0.00219 0.00059 -0.00917 -0.00864 2.21810 A6 1.98080 0.00165 -0.00222 0.01005 0.00778 1.98858 A7 1.90940 -0.00016 0.00186 -0.00397 -0.00211 1.90729 A8 1.85870 0.00229 -0.00109 0.01597 0.01487 1.87357 A9 2.03562 -0.00214 -0.00041 -0.00582 -0.00622 2.02940 A10 1.85046 -0.00036 -0.00239 -0.00084 -0.00323 1.84723 A11 1.90911 0.00128 0.00204 0.00041 0.00243 1.91154 A12 1.89116 -0.00078 -0.00038 -0.00500 -0.00537 1.88580 A13 1.88203 -0.00018 0.00099 0.00549 0.00642 1.88845 A14 1.91543 -0.00018 -0.00456 -0.00622 -0.01074 1.90469 A15 2.02544 0.00083 0.00491 0.00651 0.01142 2.03687 A16 1.84647 0.00033 0.00115 0.00257 0.00373 1.85021 A17 1.87365 0.00008 -0.00008 -0.00178 -0.00198 1.87167 A18 1.91178 -0.00089 -0.00246 -0.00644 -0.00887 1.90291 A19 1.98844 0.00025 0.00030 0.00006 0.00033 1.98877 A20 2.22123 -0.00063 -0.00015 -0.00023 -0.00037 2.22086 A21 2.07309 0.00039 -0.00024 0.00052 0.00024 2.07333 A22 2.13332 0.00119 -0.00027 0.00440 0.00412 2.13745 A23 2.11636 -0.00027 0.00022 -0.00106 -0.00087 2.11548 A24 2.03347 -0.00093 0.00004 -0.00337 -0.00336 2.03011 D1 3.10864 0.00057 -0.00433 0.02962 0.02528 3.13392 D2 -0.07446 0.00094 0.00731 0.02660 0.03392 -0.04054 D3 0.00586 -0.00039 -0.00141 -0.00478 -0.00619 -0.00033 D4 3.10595 -0.00002 0.01023 -0.00780 0.00244 3.10839 D5 2.25680 -0.00074 -0.04929 0.00175 -0.04753 2.20927 D6 -2.03368 -0.00004 -0.05174 0.00714 -0.04458 -2.07826 D7 0.07920 -0.00069 -0.05333 0.00910 -0.04424 0.03496 D8 -0.92441 -0.00040 -0.03804 -0.00134 -0.03938 -0.96379 D9 1.06829 0.00030 -0.04049 0.00406 -0.03643 1.03187 D10 -3.10202 -0.00035 -0.04208 0.00602 -0.03608 -3.13810 D11 -2.87960 -0.00074 0.02014 -0.00260 0.01759 -2.86201 D12 -0.87616 -0.00054 0.01967 0.00019 0.01986 -0.85630 D13 1.30229 -0.00125 0.01632 -0.00874 0.00755 1.30985 D14 1.22584 0.00004 0.01619 0.00698 0.02320 1.24904 D15 -3.05391 0.00024 0.01572 0.00976 0.02548 -3.02843 D16 -0.87546 -0.00047 0.01237 0.00083 0.01317 -0.86229 D17 -0.78398 0.00021 0.01815 0.01048 0.02867 -0.75531 D18 1.21946 0.00041 0.01767 0.01327 0.03094 1.25040 D19 -2.88527 -0.00030 0.01432 0.00434 0.01863 -2.86664 D20 -3.10427 0.00006 0.00640 -0.00685 -0.00045 -3.10472 D21 0.06936 -0.00028 0.01037 -0.01986 -0.00948 0.05989 D22 1.07311 -0.00031 0.00202 -0.01685 -0.01483 1.05828 D23 -2.03643 -0.00065 0.00599 -0.02986 -0.02386 -2.06029 D24 -0.92395 -0.00029 0.00196 -0.01568 -0.01372 -0.93767 D25 2.24969 -0.00063 0.00593 -0.02868 -0.02275 2.22694 D26 -0.04404 -0.00022 -0.01067 0.01059 -0.00008 -0.04412 D27 3.10686 0.00037 -0.00436 0.01405 0.00969 3.11655 D28 3.13097 -0.00057 -0.00654 -0.00296 -0.00950 3.12147 D29 -0.00131 0.00002 -0.00023 0.00050 0.00027 -0.00104 Item Value Threshold Converged? Maximum Force 0.004048 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.082467 0.001800 NO RMS Displacement 0.023285 0.001200 NO Predicted change in Energy=-1.683815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508461 -2.785655 -0.486257 2 1 0 -0.993145 -3.096025 -1.374017 3 1 0 -2.367643 -3.366677 -0.208873 4 6 0 -1.125603 -1.749101 0.227437 5 1 0 -1.690164 -1.483563 1.106119 6 6 0 0.081308 -0.866270 -0.017950 7 1 0 -0.235953 0.171824 -0.058377 8 1 0 0.724977 -0.946329 0.855950 9 6 0 0.924121 -1.195216 -1.262524 10 1 0 1.885210 -0.694098 -1.164379 11 1 0 1.141032 -2.259496 -1.274439 12 6 0 0.343102 -0.794018 -2.604467 13 1 0 0.951998 -1.076969 -3.446743 14 6 0 -0.776461 -0.138119 -2.823604 15 1 0 -1.435492 0.156268 -2.031052 16 1 0 -1.086228 0.116195 -3.819192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072379 0.000000 3 H 1.073649 1.822102 0.000000 4 C 1.315440 2.096760 2.085565 0.000000 5 H 2.064974 3.039234 2.394640 1.077647 0.000000 6 C 2.535885 2.822264 3.505117 1.515335 2.186937 7 H 3.247929 3.603205 4.133732 2.136146 2.492205 8 H 3.189495 3.542017 4.068935 2.112845 2.486787 9 C 3.008246 2.702113 4.081805 2.593866 3.539506 10 H 4.043694 3.754748 5.112967 3.480686 4.308331 11 H 2.813874 2.294430 3.830416 2.766545 3.779524 12 C 3.446987 2.932371 4.439097 3.330009 4.286967 13 H 4.211644 3.486598 5.171709 4.274083 5.279667 14 C 3.606724 3.301130 4.448849 3.467854 4.252974 15 H 3.323647 3.347354 4.074357 2.971067 3.549048 16 H 4.439310 4.038057 5.177531 4.456017 5.213699 6 7 8 9 10 6 C 0.000000 7 H 1.086245 0.000000 8 H 1.088311 1.734833 0.000000 9 C 1.538669 2.159755 2.142320 0.000000 10 H 2.144296 2.544091 2.343393 1.088322 0.000000 11 H 2.154730 3.047329 2.536941 1.086225 1.736774 12 C 2.600736 2.784013 3.484754 1.516363 2.112330 13 H 3.543884 3.801544 4.310658 2.187595 2.495328 14 C 3.022857 2.834554 4.055445 2.538977 3.185378 15 H 2.720082 2.308805 3.770693 2.825761 3.535719 16 H 4.096073 3.856137 5.125073 3.506830 4.066209 11 12 13 14 15 11 H 0.000000 12 C 2.133845 0.000000 13 H 2.480526 1.077147 0.000000 14 C 3.252220 1.315920 2.063326 0.000000 15 H 3.612044 2.096484 3.037296 1.071973 0.000000 16 H 4.132840 2.084953 2.390967 1.073232 1.822372 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 1.696083 -0.983131 -0.573092 2 1 0 0.956037 -1.074424 -1.343803 3 1 0 2.504184 -1.689283 -0.605395 4 6 0 1.626084 -0.067986 0.369241 5 1 0 2.398113 -0.032431 1.120261 6 6 0 0.573694 1.012139 0.517713 7 1 0 0.147989 0.963322 1.515872 8 1 0 1.083257 1.971976 0.458736 9 6 0 -0.558034 1.008391 -0.524727 10 1 0 -1.063283 1.971350 -0.481401 11 1 0 -0.125926 0.941278 -1.519042 12 6 0 -1.619969 -0.063461 -0.373777 13 1 0 -2.370104 -0.047649 -1.146623 14 6 0 -1.718797 -0.956951 0.587240 15 1 0 -0.996231 -1.037054 1.375026 16 1 0 -2.528403 -1.661089 0.610783 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3305385 2.5339784 2.1583863 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3328026955 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) = -231.687575517 A.U. after 13 cycles Convg = 0.3554D-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 0.000425126 -0.000400349 -0.000342951 2 1 -0.000586503 0.000254459 -0.000109405 3 1 -0.000038876 0.000285377 -0.000104951 4 6 0.000316011 0.000496747 0.000798820 5 1 -0.000045027 -0.000068193 -0.000476108 6 6 -0.000053321 0.000841654 -0.000196698 7 1 -0.000302724 -0.000060283 -0.000082529 8 1 -0.000101003 -0.000136273 -0.000343358 9 6 0.000462180 -0.000574084 -0.000584519 10 1 -0.000321206 -0.000182449 0.000267681 11 1 0.000404061 0.000098211 -0.000266667 12 6 -0.000337924 -0.000120697 0.000485413 13 1 0.000277712 0.000206904 0.000115346 14 6 0.000294759 -0.000874143 0.000979844 15 1 -0.000307428 0.000113973 -0.000050426 16 1 -0.000085837 0.000119146 -0.000089493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979844 RMS 0.000381209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001005047 RMS 0.000331727 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 9.28D-01 RLast= 1.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00233 0.00926 0.01313 0.01585 Eigenvalues --- 0.02356 0.02723 0.02751 0.03262 0.03750 Eigenvalues --- 0.03882 0.05135 0.05500 0.06132 0.09904 Eigenvalues --- 0.10104 0.13438 0.14983 0.15708 0.15999 Eigenvalues --- 0.16011 0.16253 0.16558 0.18501 0.22084 Eigenvalues --- 0.23325 0.25042 0.28688 0.29179 0.35386 Eigenvalues --- 0.36914 0.37106 0.37222 0.37226 0.37231 Eigenvalues --- 0.37240 0.37282 0.37321 0.37640 0.37836 Eigenvalues --- 0.57468 0.629371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25085882D-04. Quartic linear search produced a step of -0.05779. Iteration 1 RMS(Cart)= 0.04062915 RMS(Int)= 0.00111672 Iteration 2 RMS(Cart)= 0.00169734 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02650 -0.00026 -0.00010 -0.00034 -0.00044 2.02607 R2 2.02890 -0.00015 0.00001 -0.00025 -0.00024 2.02866 R3 2.48582 0.00025 -0.00027 0.00068 0.00041 2.48623 R4 2.03646 -0.00038 -0.00006 -0.00012 -0.00019 2.03627 R5 2.86357 -0.00017 -0.00004 0.00065 0.00061 2.86418 R6 5.61450 -0.00062 -0.00281 0.04298 0.04016 5.65467 R7 2.05271 0.00003 0.00001 0.00075 0.00075 2.05346 R8 2.05661 -0.00033 0.00006 -0.00040 -0.00034 2.05627 R9 2.90766 0.00004 0.00004 0.00002 0.00007 2.90773 R10 2.05663 -0.00034 0.00009 -0.00078 -0.00069 2.05594 R11 2.05267 -0.00001 -0.00008 0.00085 0.00077 2.05344 R12 2.86551 -0.00082 -0.00028 0.00004 -0.00023 2.86528 R13 2.03551 0.00001 0.00006 -0.00022 -0.00016 2.03535 R14 2.48673 -0.00005 -0.00033 0.00013 -0.00020 2.48653 R15 2.02573 -0.00002 0.00011 0.00020 0.00030 2.02604 R16 2.02812 0.00014 0.00006 0.00011 0.00018 2.02829 A1 2.02840 -0.00008 -0.00004 -0.00054 -0.00061 2.02779 A2 2.13809 0.00034 0.00032 0.00043 0.00072 2.13881 A3 2.11668 -0.00026 -0.00032 0.00003 -0.00031 2.11637 A4 2.07610 -0.00014 -0.00006 -0.00109 -0.00117 2.07493 A5 2.21810 -0.00003 0.00050 0.00126 0.00174 2.21984 A6 1.98858 0.00018 -0.00045 0.00014 -0.00033 1.98826 A7 1.90729 -0.00045 0.00012 -0.00210 -0.00199 1.90530 A8 1.87357 0.00013 -0.00086 0.00076 -0.00010 1.87347 A9 2.02940 0.00032 0.00036 0.00299 0.00336 2.03276 A10 1.84723 0.00016 0.00019 -0.00037 -0.00018 1.84705 A11 1.91154 0.00027 -0.00014 0.00187 0.00172 1.91327 A12 1.88580 -0.00044 0.00031 -0.00348 -0.00317 1.88262 A13 1.88845 -0.00029 -0.00037 -0.00082 -0.00119 1.88725 A14 1.90469 0.00072 0.00062 0.00065 0.00126 1.90595 A15 2.03687 -0.00063 -0.00066 0.00159 0.00095 2.03782 A16 1.85021 -0.00020 -0.00022 -0.00036 -0.00058 1.84963 A17 1.87167 0.00054 0.00011 -0.00119 -0.00107 1.87059 A18 1.90291 -0.00013 0.00051 -0.00009 0.00042 1.90333 A19 1.98877 -0.00039 -0.00002 -0.00153 -0.00159 1.98718 A20 2.22086 0.00042 0.00002 0.00013 0.00015 2.22101 A21 2.07333 -0.00004 -0.00001 0.00115 0.00110 2.07444 A22 2.13745 0.00101 -0.00024 0.00120 0.00097 2.13841 A23 2.11548 -0.00041 0.00005 -0.00031 -0.00026 2.11522 A24 2.03011 -0.00059 0.00019 -0.00083 -0.00064 2.02947 D1 3.13392 -0.00067 -0.00146 -0.01333 -0.01479 3.11912 D2 -0.04054 -0.00028 -0.00196 -0.00093 -0.00289 -0.04343 D3 -0.00033 0.00002 0.00036 0.00049 0.00085 0.00052 D4 3.10839 0.00041 -0.00014 0.01290 0.01276 3.12115 D5 2.20927 -0.00038 0.00275 -0.08922 -0.08647 2.12280 D6 -2.07826 -0.00035 0.00258 -0.09031 -0.08773 -2.16599 D7 0.03496 -0.00061 0.00256 -0.09226 -0.08971 -0.05475 D8 -0.96379 -0.00001 0.00228 -0.07736 -0.07509 -1.03888 D9 1.03187 0.00003 0.00211 -0.07845 -0.07635 0.95552 D10 -3.13810 -0.00024 0.00209 -0.08041 -0.07832 3.06676 D11 -2.86201 -0.00016 -0.00102 0.01171 0.01070 -2.85131 D12 -0.85630 -0.00017 -0.00115 0.01118 0.01004 -0.84626 D13 1.30985 -0.00021 -0.00044 0.01282 0.01240 1.32224 D14 1.24904 -0.00002 -0.00134 0.01069 0.00934 1.25839 D15 -3.02843 -0.00003 -0.00147 0.01016 0.00869 -3.01974 D16 -0.86229 -0.00007 -0.00076 0.01180 0.01104 -0.85125 D17 -0.75531 -0.00011 -0.00166 0.01204 0.01038 -0.74493 D18 1.25040 -0.00012 -0.00179 0.01151 0.00972 1.26012 D19 -2.86664 -0.00017 -0.00108 0.01315 0.01207 -2.85457 D20 -3.10472 -0.00039 0.00003 -0.00946 -0.00943 -3.11415 D21 0.05989 -0.00035 0.00055 0.00362 0.00417 0.06406 D22 1.05828 -0.00001 0.00086 -0.00853 -0.00767 1.05062 D23 -2.06029 0.00002 0.00138 0.00455 0.00593 -2.05436 D24 -0.93767 0.00000 0.00079 -0.00745 -0.00664 -0.94432 D25 2.22694 0.00004 0.00131 0.00564 0.00695 2.23389 D26 -0.04412 0.00017 0.00000 -0.00401 -0.00401 -0.04813 D27 3.11655 -0.00007 -0.00056 -0.00789 -0.00845 3.10810 D28 3.12147 0.00021 0.00055 0.00967 0.01023 3.13170 D29 -0.00104 -0.00003 -0.00002 0.00579 0.00578 0.00474 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.140479 0.001800 NO RMS Displacement 0.040723 0.001200 NO Predicted change in Energy=-6.613339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529712 -2.763511 -0.500675 2 1 0 -1.066465 -3.021687 -1.432474 3 1 0 -2.378001 -3.355376 -0.213370 4 6 0 -1.109447 -1.765113 0.246008 5 1 0 -1.632090 -1.544329 1.162090 6 6 0 0.079935 -0.862838 -0.015701 7 1 0 -0.259138 0.168222 -0.068021 8 1 0 0.727441 -0.918406 0.857039 9 6 0 0.929851 -1.190835 -1.255733 10 1 0 1.883623 -0.676593 -1.158163 11 1 0 1.161498 -2.252483 -1.259646 12 6 0 0.349317 -0.805938 -2.602517 13 1 0 0.969812 -1.080647 -3.438929 14 6 0 -0.774407 -0.160438 -2.830418 15 1 0 -1.440209 0.133422 -2.043128 16 1 0 -1.079412 0.089298 -3.828732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072148 0.000000 3 H 1.073520 1.821453 0.000000 4 C 1.315658 2.097171 2.085473 0.000000 5 H 2.064382 3.038796 2.393359 1.077547 0.000000 6 C 2.537463 2.825262 3.506176 1.515659 2.186927 7 H 3.224376 3.562166 4.114176 2.135280 2.516147 8 H 3.215982 3.589395 4.090034 2.112920 2.460126 9 C 3.015438 2.714504 4.088233 2.596874 3.540391 10 H 4.054427 3.778589 5.121520 3.480667 4.300788 11 H 2.842499 2.363337 3.852159 2.767981 3.764363 12 C 3.432285 2.878017 4.432373 3.340973 4.317807 13 H 4.208680 3.455419 5.175566 4.286091 5.306060 14 C 3.574098 3.197857 4.430360 3.485919 4.311716 15 H 3.283199 3.235320 4.049591 2.992321 3.622857 16 H 4.406501 3.926888 5.159744 4.476968 5.280388 6 7 8 9 10 6 C 0.000000 7 H 1.086642 0.000000 8 H 1.088130 1.734887 0.000000 9 C 1.538707 2.161340 2.139859 0.000000 10 H 2.143175 2.548245 2.335867 1.087956 0.000000 11 H 2.155990 3.049261 2.539395 1.086633 1.736431 12 C 2.601427 2.782602 3.481976 1.516242 2.111157 13 H 3.543700 3.799081 4.305858 2.186340 2.490021 14 C 3.024219 2.829197 4.053073 2.538867 3.182449 15 H 2.722836 2.301562 3.770414 2.826806 3.533716 16 H 4.097542 3.849938 5.122171 3.506594 4.061786 11 12 13 14 15 11 H 0.000000 12 C 2.134346 0.000000 13 H 2.481777 1.077063 0.000000 14 C 3.254490 1.315814 2.063825 0.000000 15 H 3.615975 2.097074 3.038162 1.072134 0.000000 16 H 4.135918 2.084783 2.391660 1.073325 1.822224 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 1.671997 -1.012951 -0.554885 2 1 0 0.882597 -1.162502 -1.264803 3 1 0 2.487283 -1.709936 -0.599227 4 6 0 1.644690 -0.050402 0.341613 5 1 0 2.460462 0.033125 1.040647 6 6 0 0.580265 1.015498 0.509181 7 1 0 0.165522 0.951031 1.511490 8 1 0 1.077615 1.981818 0.455366 9 6 0 -0.560666 1.013643 -0.523239 10 1 0 -1.067227 1.974988 -0.469770 11 1 0 -0.138274 0.953326 -1.522598 12 6 0 -1.620036 -0.059965 -0.368017 13 1 0 -2.380804 -0.034684 -1.130025 14 6 0 -1.712519 -0.954817 0.592218 15 1 0 -0.984261 -1.038055 1.374639 16 1 0 -2.525302 -1.655146 0.623046 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3231860 2.5504490 2.1503332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3480434264 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) = -231.687620104 A.U. after 10 cycles Convg = 0.7493D-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 0.000011650 0.000246680 -0.000839512 2 1 0.000165545 -0.000015491 0.000177823 3 1 0.000026659 0.000041616 0.000214481 4 6 0.000246644 0.000440162 0.000199789 5 1 0.000081640 -0.000020354 -0.000301676 6 6 0.000005571 0.000500168 0.000550658 7 1 -0.000041910 -0.000082544 -0.000100555 8 1 -0.000262510 -0.000156494 -0.000252003 9 6 -0.000149376 -0.001029048 -0.000933280 10 1 -0.000097372 0.000048324 0.000167095 11 1 -0.000112051 0.000173264 -0.000028618 12 6 0.000583452 0.000769440 0.000662671 13 1 -0.000087214 -0.000191578 -0.000119340 14 6 0.000033267 -0.000572639 0.000722345 15 1 -0.000279526 -0.000150635 -0.000054611 16 1 -0.000124469 -0.000000871 -0.000065268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029048 RMS 0.000366145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000855342 RMS 0.000277817 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 6.74D-01 RLast= 2.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00220 0.00872 0.01366 0.01465 Eigenvalues --- 0.02171 0.02687 0.02751 0.03364 0.03741 Eigenvalues --- 0.03876 0.05121 0.05516 0.06055 0.09851 Eigenvalues --- 0.10072 0.13595 0.14545 0.15734 0.15989 Eigenvalues --- 0.16055 0.16233 0.16525 0.17648 0.21996 Eigenvalues --- 0.23240 0.24487 0.28630 0.28990 0.34741 Eigenvalues --- 0.36873 0.37103 0.37214 0.37231 0.37232 Eigenvalues --- 0.37237 0.37273 0.37402 0.37581 0.37774 Eigenvalues --- 0.56917 0.628311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.67728630D-05. Quartic linear search produced a step of -0.23279. Iteration 1 RMS(Cart)= 0.01998920 RMS(Int)= 0.00021919 Iteration 2 RMS(Cart)= 0.00025869 RMS(Int)= 0.00004293 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02607 -0.00008 0.00010 0.00003 0.00013 2.02619 R2 2.02866 0.00001 0.00006 -0.00017 -0.00011 2.02855 R3 2.48623 -0.00002 -0.00010 0.00199 0.00189 2.48813 R4 2.03627 -0.00030 0.00004 -0.00064 -0.00059 2.03568 R5 2.86418 -0.00068 -0.00014 0.00026 0.00009 2.86427 R6 5.65467 -0.00058 -0.00935 -0.06031 -0.06959 5.58507 R7 2.05346 -0.00006 -0.00017 -0.00006 -0.00023 2.05322 R8 2.05627 -0.00035 0.00008 -0.00151 -0.00143 2.05484 R9 2.90773 0.00003 -0.00002 0.00084 0.00079 2.90853 R10 2.05594 -0.00005 0.00016 -0.00121 -0.00105 2.05489 R11 2.05344 -0.00019 -0.00018 0.00038 0.00020 2.05364 R12 2.86528 -0.00059 0.00005 -0.00054 -0.00055 2.86473 R13 2.03535 0.00009 0.00004 -0.00028 -0.00024 2.03511 R14 2.48653 0.00017 0.00005 0.00128 0.00129 2.48781 R15 2.02604 -0.00009 -0.00007 -0.00041 -0.00046 2.02558 R16 2.02829 0.00010 -0.00004 0.00012 0.00008 2.02837 A1 2.02779 0.00021 0.00014 0.00008 0.00023 2.02803 A2 2.13881 -0.00002 -0.00017 -0.00054 -0.00070 2.13811 A3 2.11637 -0.00019 0.00007 0.00040 0.00048 2.11685 A4 2.07493 0.00034 0.00027 -0.00009 0.00017 2.07509 A5 2.21984 -0.00072 -0.00041 -0.00454 -0.00496 2.21488 A6 1.98826 0.00038 0.00008 0.00488 0.00494 1.99319 A7 1.90530 0.00024 0.00046 -0.00063 -0.00018 1.90512 A8 1.87347 0.00021 0.00002 0.00369 0.00374 1.87721 A9 2.03276 -0.00086 -0.00078 -0.00260 -0.00342 2.02934 A10 1.84705 -0.00003 0.00004 0.00201 0.00204 1.84909 A11 1.91327 0.00022 -0.00040 -0.00032 -0.00071 1.91255 A12 1.88262 0.00028 0.00074 -0.00162 -0.00087 1.88175 A13 1.88725 -0.00017 0.00028 -0.00100 -0.00069 1.88656 A14 1.90595 0.00022 -0.00029 0.00084 0.00061 1.90656 A15 2.03782 -0.00034 -0.00022 -0.00107 -0.00147 2.03635 A16 1.84963 0.00002 0.00013 0.00132 0.00143 1.85106 A17 1.87059 0.00028 0.00025 0.00094 0.00126 1.87186 A18 1.90333 0.00001 -0.00010 -0.00079 -0.00085 1.90247 A19 1.98718 -0.00012 0.00037 0.00058 0.00102 1.98820 A20 2.22101 0.00036 -0.00003 -0.00161 -0.00182 2.21919 A21 2.07444 -0.00023 -0.00026 0.00125 0.00107 2.07551 A22 2.13841 0.00080 -0.00022 0.00248 0.00217 2.14058 A23 2.11522 -0.00032 0.00006 -0.00062 -0.00052 2.11470 A24 2.02947 -0.00048 0.00015 -0.00190 -0.00171 2.02776 D1 3.11912 0.00011 0.00344 -0.00544 -0.00199 3.11714 D2 -0.04343 0.00022 0.00067 0.01036 0.01102 -0.03241 D3 0.00052 -0.00013 -0.00020 -0.00223 -0.00242 -0.00190 D4 3.12115 -0.00003 -0.00297 0.01357 0.01059 3.13174 D5 2.12280 -0.00017 0.02013 -0.01154 0.00857 2.13137 D6 -2.16599 0.00003 0.02042 -0.00758 0.01284 -2.15316 D7 -0.05475 -0.00002 0.02088 -0.00858 0.01231 -0.04244 D8 -1.03888 -0.00007 0.01748 0.00355 0.02102 -1.01786 D9 0.95552 0.00013 0.01777 0.00751 0.02528 0.98080 D10 3.06676 0.00008 0.01823 0.00651 0.02475 3.09151 D11 -2.85131 -0.00007 -0.00249 0.00973 0.00719 -2.84412 D12 -0.84626 -0.00003 -0.00234 0.01119 0.00883 -0.83742 D13 1.32224 -0.00008 -0.00289 0.01001 0.00708 1.32932 D14 1.25839 0.00007 -0.00218 0.01287 0.01068 1.26907 D15 -3.01974 0.00012 -0.00202 0.01433 0.01232 -3.00743 D16 -0.85125 0.00006 -0.00257 0.01315 0.01056 -0.84069 D17 -0.74493 -0.00016 -0.00242 0.01154 0.00911 -0.73583 D18 1.26012 -0.00012 -0.00226 0.01300 0.01075 1.27087 D19 -2.85457 -0.00017 -0.00281 0.01182 0.00899 -2.84558 D20 -3.11415 -0.00005 0.00219 -0.03563 -0.03345 3.13558 D21 0.06406 -0.00034 -0.00097 -0.04279 -0.04379 0.02027 D22 1.05062 0.00018 0.00179 -0.03434 -0.03255 1.01806 D23 -2.05436 -0.00011 -0.00138 -0.04150 -0.04289 -2.09725 D24 -0.94432 0.00000 0.00155 -0.03598 -0.03446 -0.97878 D25 2.23389 -0.00029 -0.00162 -0.04314 -0.04479 2.18910 D26 -0.04813 0.00014 0.00093 0.00205 0.00297 -0.04516 D27 3.10810 0.00021 0.00197 0.00557 0.00755 3.11565 D28 3.13170 -0.00017 -0.00238 -0.00541 -0.00782 3.12388 D29 0.00474 -0.00010 -0.00135 -0.00189 -0.00324 0.00150 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.081882 0.001800 NO RMS Displacement 0.020033 0.001200 NO Predicted change in Energy=-4.387871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524954 -2.757100 -0.502571 2 1 0 -1.045958 -3.026070 -1.423367 3 1 0 -2.383398 -3.339774 -0.227107 4 6 0 -1.109724 -1.755815 0.244827 5 1 0 -1.648443 -1.522058 1.147917 6 6 0 0.086203 -0.861444 -0.014446 7 1 0 -0.246122 0.171619 -0.067959 8 1 0 0.735572 -0.921657 0.855655 9 6 0 0.930966 -1.196557 -1.256615 10 1 0 1.891616 -0.696993 -1.156496 11 1 0 1.145730 -2.261817 -1.266851 12 6 0 0.354039 -0.796366 -2.600157 13 1 0 0.983478 -1.046295 -3.437491 14 6 0 -0.783839 -0.172836 -2.822877 15 1 0 -1.462742 0.090092 -2.036170 16 1 0 -1.089828 0.085823 -3.818660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072215 0.000000 3 H 1.073460 1.821591 0.000000 4 C 1.316659 2.097733 2.086598 0.000000 5 H 2.065112 3.039167 2.394773 1.077233 0.000000 6 C 2.535272 2.820009 3.505178 1.515706 2.190091 7 H 3.225166 3.563998 4.113776 2.135099 2.512648 8 H 3.213037 3.577198 4.092388 2.115195 2.475768 9 C 3.005897 2.698731 4.079004 2.594517 3.541338 10 H 4.042846 3.758345 5.111145 3.477478 4.303843 11 H 2.821698 2.326387 3.833771 2.761935 3.766397 12 C 3.431466 2.883818 4.426494 3.340221 4.310988 13 H 4.222894 3.477760 5.186759 4.294692 5.308420 14 C 3.551266 3.188774 4.396147 3.467396 4.281956 15 H 3.234548 3.203078 3.985512 2.955494 3.573783 16 H 4.389532 3.927243 5.129064 4.461385 5.250164 6 7 8 9 10 6 C 0.000000 7 H 1.086519 0.000000 8 H 1.087374 1.735523 0.000000 9 C 1.539126 2.161099 2.139026 0.000000 10 H 2.142623 2.551337 2.331450 1.087399 0.000000 11 H 2.156887 3.048968 2.543480 1.086742 1.737009 12 C 2.600360 2.776547 3.479066 1.515949 2.111439 13 H 3.543516 3.788004 4.302103 2.186677 2.479852 14 C 3.019675 2.827961 4.049808 2.538058 3.195250 15 H 2.718827 2.315311 3.770792 2.827192 3.555987 16 H 4.092970 3.845381 5.118234 3.506021 4.072950 11 12 13 14 15 11 H 0.000000 12 C 2.133548 0.000000 13 H 2.493090 1.076934 0.000000 14 C 3.241650 1.316495 2.064967 0.000000 15 H 3.595477 2.098709 3.039583 1.071890 0.000000 16 H 4.125635 2.085128 2.392818 1.073367 1.821085 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 1.664684 -1.004306 -0.565900 2 1 0 0.881500 -1.132627 -1.286874 3 1 0 2.469993 -1.712728 -0.609847 4 6 0 1.640606 -0.051965 0.342977 5 1 0 2.447649 0.009658 1.053832 6 6 0 0.579436 1.016780 0.513477 7 1 0 0.163567 0.949700 1.515013 8 1 0 1.075442 1.982962 0.460076 9 6 0 -0.561228 1.015252 -0.519863 10 1 0 -1.061635 1.979476 -0.471885 11 1 0 -0.139279 0.944935 -1.518874 12 6 0 -1.625402 -0.052074 -0.357220 13 1 0 -2.404307 -0.008689 -1.099655 14 6 0 -1.694637 -0.968636 0.585266 15 1 0 -0.944938 -1.075783 1.343830 16 1 0 -2.508746 -1.667203 0.621973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3141831 2.5668885 2.1591593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5237632857 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) = -231.687667808 A.U. after 10 cycles Convg = 0.5947D-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 0.000353542 0.000902050 0.000189541 2 1 -0.000119058 0.000023580 0.000201418 3 1 0.000123452 -0.000101204 0.000346042 4 6 -0.000612313 -0.000114959 -0.001470578 5 1 0.000380118 -0.000039424 0.000044906 6 6 -0.000012449 -0.000046145 0.000174051 7 1 -0.000001957 -0.000051826 -0.000077572 8 1 -0.000227636 -0.000173688 0.000351295 9 6 -0.000222108 -0.000696045 -0.000851868 10 1 0.000189098 0.000086312 0.000109254 11 1 0.000213240 0.000294817 0.000072674 12 6 -0.000805313 0.000823431 0.000833343 13 1 0.000007304 0.000030997 -0.000166099 14 6 0.000737460 -0.000936343 0.000136279 15 1 -0.000003693 -0.000059792 0.000244909 16 1 0.000000314 0.000058240 -0.000137595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470578 RMS 0.000436549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001158192 RMS 0.000279902 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 1.09D+00 RLast= 1.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00200 0.00643 0.01313 0.01664 Eigenvalues --- 0.02159 0.02729 0.02912 0.03678 0.03832 Eigenvalues --- 0.03995 0.05115 0.05518 0.06023 0.09924 Eigenvalues --- 0.10245 0.13666 0.14856 0.15696 0.15946 Eigenvalues --- 0.16048 0.16325 0.16846 0.17518 0.22326 Eigenvalues --- 0.23046 0.27564 0.28279 0.28779 0.34666 Eigenvalues --- 0.36887 0.37187 0.37229 0.37229 0.37235 Eigenvalues --- 0.37241 0.37332 0.37439 0.37674 0.38280 Eigenvalues --- 0.57344 0.680291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.86572262D-05. Quartic linear search produced a step of 0.10453. Iteration 1 RMS(Cart)= 0.02188045 RMS(Int)= 0.00025997 Iteration 2 RMS(Cart)= 0.00032828 RMS(Int)= 0.00004406 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02619 -0.00023 0.00001 -0.00031 -0.00029 2.02590 R2 2.02855 0.00005 -0.00001 0.00016 0.00015 2.02869 R3 2.48813 -0.00116 0.00020 -0.00086 -0.00067 2.48746 R4 2.03568 -0.00016 -0.00006 -0.00038 -0.00044 2.03524 R5 2.86427 -0.00045 0.00001 -0.00067 -0.00069 2.86358 R6 5.58507 -0.00039 -0.00727 -0.05737 -0.06457 5.52050 R7 2.05322 -0.00004 -0.00002 0.00007 0.00005 2.05327 R8 2.05484 0.00015 -0.00015 -0.00018 -0.00033 2.05451 R9 2.90853 0.00012 0.00008 0.00108 0.00113 2.90965 R10 2.05489 0.00022 -0.00011 0.00005 -0.00006 2.05483 R11 2.05364 -0.00025 0.00002 0.00011 0.00013 2.05377 R12 2.86473 -0.00045 -0.00006 -0.00088 -0.00100 2.86373 R13 2.03511 0.00013 -0.00003 0.00015 0.00013 2.03524 R14 2.48781 -0.00091 0.00013 -0.00109 -0.00100 2.48682 R15 2.02558 0.00003 -0.00005 -0.00013 -0.00015 2.02543 R16 2.02837 0.00014 0.00001 0.00039 0.00040 2.02877 A1 2.02803 0.00012 0.00002 0.00001 0.00002 2.02804 A2 2.13811 0.00019 -0.00007 0.00076 0.00067 2.13878 A3 2.11685 -0.00031 0.00005 -0.00059 -0.00055 2.11630 A4 2.07509 -0.00007 0.00002 -0.00036 -0.00035 2.07475 A5 2.21488 0.00059 -0.00052 0.00056 0.00003 2.21491 A6 1.99319 -0.00052 0.00052 -0.00026 0.00025 1.99344 A7 1.90512 -0.00013 -0.00002 -0.00015 -0.00018 1.90494 A8 1.87721 -0.00036 0.00039 -0.00139 -0.00096 1.87625 A9 2.02934 0.00036 -0.00036 0.00119 0.00079 2.03013 A10 1.84909 0.00007 0.00021 0.00127 0.00148 1.85057 A11 1.91255 -0.00015 -0.00007 -0.00182 -0.00189 1.91067 A12 1.88175 0.00019 -0.00009 0.00098 0.00091 1.88266 A13 1.88656 -0.00006 -0.00007 -0.00087 -0.00091 1.88565 A14 1.90656 0.00024 0.00006 0.00017 0.00031 1.90687 A15 2.03635 -0.00040 -0.00015 -0.00078 -0.00111 2.03524 A16 1.85106 -0.00013 0.00015 -0.00026 -0.00014 1.85093 A17 1.87186 0.00023 0.00013 0.00046 0.00067 1.87253 A18 1.90247 0.00014 -0.00009 0.00128 0.00123 1.90371 A19 1.98820 -0.00013 0.00011 0.00004 0.00022 1.98843 A20 2.21919 0.00049 -0.00019 0.00054 0.00017 2.21936 A21 2.07551 -0.00036 0.00011 -0.00048 -0.00028 2.07522 A22 2.14058 0.00022 0.00023 0.00043 0.00057 2.14115 A23 2.11470 -0.00013 -0.00005 0.00015 0.00013 2.11483 A24 2.02776 -0.00008 -0.00018 -0.00049 -0.00064 2.02712 D1 3.11714 0.00013 -0.00021 0.00857 0.00837 3.12551 D2 -0.03241 -0.00011 0.00115 0.00021 0.00136 -0.03105 D3 -0.00190 -0.00015 -0.00025 -0.00104 -0.00129 -0.00319 D4 3.13174 -0.00039 0.00111 -0.00941 -0.00830 3.12344 D5 2.13137 0.00009 0.00090 -0.01615 -0.01527 2.11610 D6 -2.15316 -0.00008 0.00134 -0.01547 -0.01413 -2.16729 D7 -0.04244 0.00013 0.00129 -0.01447 -0.01317 -0.05562 D8 -1.01786 -0.00013 0.00220 -0.02418 -0.02200 -1.03985 D9 0.98080 -0.00030 0.00264 -0.02351 -0.02086 0.95994 D10 3.09151 -0.00009 0.00259 -0.02250 -0.01990 3.07161 D11 -2.84412 -0.00004 0.00075 -0.00052 0.00018 -2.84393 D12 -0.83742 -0.00009 0.00092 -0.00121 -0.00031 -0.83773 D13 1.32932 -0.00002 0.00074 0.00008 0.00077 1.33009 D14 1.26907 -0.00001 0.00112 0.00030 0.00140 1.27047 D15 -3.00743 -0.00007 0.00129 -0.00039 0.00091 -3.00651 D16 -0.84069 0.00001 0.00110 0.00091 0.00199 -0.83869 D17 -0.73583 -0.00012 0.00095 -0.00078 0.00015 -0.73567 D18 1.27087 -0.00018 0.00112 -0.00147 -0.00034 1.27053 D19 -2.84558 -0.00010 0.00094 -0.00017 0.00074 -2.84484 D20 3.13558 -0.00011 -0.00350 -0.03108 -0.03459 3.10099 D21 0.02027 -0.00020 -0.00458 -0.03583 -0.04044 -0.02017 D22 1.01806 0.00005 -0.00340 -0.02978 -0.03318 0.98489 D23 -2.09725 -0.00003 -0.00448 -0.03453 -0.03903 -2.13628 D24 -0.97878 0.00002 -0.00360 -0.03035 -0.03398 -1.01276 D25 2.18910 -0.00007 -0.00468 -0.03510 -0.03983 2.14927 D26 -0.04516 0.00016 0.00031 0.00703 0.00732 -0.03784 D27 3.11565 0.00001 0.00079 0.00152 0.00232 3.11797 D28 3.12388 0.00007 -0.00082 0.00206 0.00121 3.12509 D29 0.00150 -0.00008 -0.00034 -0.00345 -0.00380 -0.00229 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.103072 0.001800 NO RMS Displacement 0.021919 0.001200 NO Predicted change in Energy=-3.064879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536192 -2.738296 -0.511485 2 1 0 -1.065783 -3.000809 -1.438370 3 1 0 -2.392373 -3.322681 -0.232322 4 6 0 -1.108344 -1.749349 0.244552 5 1 0 -1.634891 -1.527203 1.157421 6 6 0 0.091749 -0.860642 -0.012806 7 1 0 -0.235984 0.173888 -0.066812 8 1 0 0.739272 -0.925356 0.858127 9 6 0 0.936336 -1.197049 -1.255484 10 1 0 1.898880 -0.701782 -1.152594 11 1 0 1.146799 -2.263214 -1.267909 12 6 0 0.361610 -0.790041 -2.597322 13 1 0 1.004638 -1.010054 -3.432811 14 6 0 -0.792096 -0.197959 -2.821314 15 1 0 -1.484576 0.035549 -2.037272 16 1 0 -1.096449 0.067749 -3.815969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072061 0.000000 3 H 1.073538 1.821537 0.000000 4 C 1.316306 2.097663 2.086028 0.000000 5 H 2.064397 3.038673 2.393513 1.077001 0.000000 6 C 2.534651 2.820004 3.504380 1.515341 2.189754 7 H 3.220107 3.556464 4.111374 2.134666 2.519801 8 H 3.215638 3.583242 4.091876 2.114030 2.467478 9 C 3.007054 2.701014 4.079887 2.595354 3.541515 10 H 4.044519 3.762502 5.111836 3.477473 4.301748 11 H 2.827776 2.338508 3.836749 2.763560 3.763208 12 C 3.427545 2.875432 4.426275 3.340252 4.315961 13 H 4.239904 3.496790 5.208748 4.305142 5.320224 14 C 3.513162 3.137420 4.362070 3.450560 4.278730 15 H 3.166213 3.123065 3.919138 2.921324 3.559614 16 H 4.357394 3.882005 5.100682 4.448575 5.250562 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 1.087197 1.736367 0.000000 9 C 1.539722 2.160265 2.140094 0.000000 10 H 2.142447 2.550170 2.331882 1.087367 0.000000 11 H 2.157689 3.048637 2.544793 1.086811 1.736950 12 C 2.599525 2.773041 3.478658 1.515419 2.111452 13 H 3.542897 3.777673 4.299969 2.186409 2.468621 14 C 3.017954 2.834575 4.051232 2.537220 3.206216 15 H 2.717797 2.336842 3.775204 2.826889 3.574085 16 H 4.091182 3.848097 5.118916 3.505426 4.081390 11 12 13 14 15 11 H 0.000000 12 C 2.134033 0.000000 13 H 2.505478 1.077002 0.000000 14 C 3.230737 1.315968 2.064384 0.000000 15 H 3.577759 2.098489 3.039243 1.071810 0.000000 16 H 4.118029 2.084908 2.392287 1.073578 1.820836 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 1.650485 -1.008601 -0.566039 2 1 0 0.856897 -1.144202 -1.273955 3 1 0 2.459670 -1.711962 -0.620684 4 6 0 1.640204 -0.047938 0.333785 5 1 0 2.461782 0.024746 1.026357 6 6 0 0.581186 1.021282 0.511287 7 1 0 0.170819 0.953219 1.515052 8 1 0 1.078423 1.986471 0.455044 9 6 0 -0.567546 1.021177 -0.513973 10 1 0 -1.065751 1.986274 -0.461576 11 1 0 -0.153356 0.950858 -1.516300 12 6 0 -1.631034 -0.044566 -0.341695 13 1 0 -2.433484 0.019385 -1.057179 14 6 0 -1.671484 -0.986009 0.576901 15 1 0 -0.898889 -1.114136 1.308650 16 1 0 -2.486980 -1.682723 0.623000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2991940 2.5925072 2.1616267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6978481584 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) = -231.687700292 A.U. after 10 cycles Convg = 0.6717D-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 0.000424412 -0.000104629 0.000448776 2 1 -0.000189725 0.000213729 0.000012007 3 1 -0.000047649 0.000091482 0.000152767 4 6 -0.000159857 -0.000342946 -0.001037738 5 1 0.000125480 0.000248943 0.000034575 6 6 -0.000162757 0.000060917 -0.000188303 7 1 0.000052442 0.000048685 -0.000000288 8 1 -0.000102032 -0.000111718 0.000333013 9 6 -0.000199223 -0.000420826 -0.000341161 10 1 0.000139135 0.000106040 0.000075895 11 1 0.000130345 0.000222073 -0.000008552 12 6 -0.000328328 0.000097109 0.000577641 13 1 0.000001731 0.000001715 -0.000119499 14 6 0.000256014 0.000178409 -0.000182252 15 1 0.000006848 -0.000207874 0.000309635 16 1 0.000053163 -0.000081110 -0.000066517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037738 RMS 0.000258056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000758756 RMS 0.000197020 Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Trust test= 1.06D+00 RLast= 1.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00210 0.00627 0.01284 0.01652 Eigenvalues --- 0.02229 0.02752 0.02889 0.03730 0.03869 Eigenvalues --- 0.04130 0.05160 0.05544 0.06090 0.09928 Eigenvalues --- 0.10159 0.13540 0.14955 0.15602 0.15920 Eigenvalues --- 0.16030 0.16307 0.16877 0.17633 0.22387 Eigenvalues --- 0.22656 0.27243 0.28205 0.28762 0.35112 Eigenvalues --- 0.36893 0.37180 0.37221 0.37230 0.37236 Eigenvalues --- 0.37246 0.37318 0.37433 0.37710 0.38433 Eigenvalues --- 0.57108 0.643691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24407363D-05. Quartic linear search produced a step of 0.07115. Iteration 1 RMS(Cart)= 0.01027023 RMS(Int)= 0.00005811 Iteration 2 RMS(Cart)= 0.00008818 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02590 -0.00015 -0.00002 -0.00021 -0.00024 2.02567 R2 2.02869 0.00003 0.00001 0.00007 0.00008 2.02877 R3 2.48746 -0.00056 -0.00005 -0.00062 -0.00067 2.48679 R4 2.03524 0.00002 -0.00003 0.00000 -0.00003 2.03520 R5 2.86358 -0.00016 -0.00005 -0.00041 -0.00046 2.86311 R6 5.52050 -0.00022 -0.00459 -0.03818 -0.04277 5.47773 R7 2.05327 0.00003 0.00000 -0.00014 -0.00013 2.05314 R8 2.05451 0.00021 -0.00002 0.00040 0.00038 2.05488 R9 2.90965 -0.00005 0.00008 -0.00008 0.00000 2.90965 R10 2.05483 0.00018 0.00000 0.00029 0.00028 2.05511 R11 2.05377 -0.00019 0.00001 -0.00043 -0.00042 2.05336 R12 2.86373 -0.00026 -0.00007 -0.00103 -0.00111 2.86261 R13 2.03524 0.00009 0.00001 0.00020 0.00021 2.03545 R14 2.48682 -0.00022 -0.00007 -0.00012 -0.00020 2.48662 R15 2.02543 0.00010 -0.00001 0.00024 0.00023 2.02566 R16 2.02877 0.00003 0.00003 0.00004 0.00007 2.02884 A1 2.02804 0.00014 0.00000 0.00050 0.00050 2.02855 A2 2.13878 0.00008 0.00005 0.00050 0.00054 2.13932 A3 2.11630 -0.00022 -0.00004 -0.00107 -0.00111 2.11518 A4 2.07475 -0.00010 -0.00002 0.00000 -0.00003 2.07472 A5 2.21491 0.00076 0.00000 0.00206 0.00206 2.21697 A6 1.99344 -0.00066 0.00002 -0.00210 -0.00208 1.99136 A7 1.90494 -0.00001 -0.00001 0.00031 0.00030 1.90524 A8 1.87625 -0.00041 -0.00007 -0.00184 -0.00191 1.87434 A9 2.03013 0.00041 0.00006 0.00076 0.00081 2.03095 A10 1.85057 0.00004 0.00010 0.00039 0.00050 1.85107 A11 1.91067 -0.00022 -0.00013 -0.00108 -0.00121 1.90945 A12 1.88266 0.00016 0.00006 0.00145 0.00151 1.88417 A13 1.88565 0.00001 -0.00006 -0.00090 -0.00097 1.88469 A14 1.90687 0.00016 0.00002 0.00207 0.00211 1.90898 A15 2.03524 -0.00030 -0.00008 -0.00283 -0.00294 2.03230 A16 1.85093 -0.00008 -0.00001 -0.00019 -0.00020 1.85073 A17 1.87253 0.00007 0.00005 0.00065 0.00070 1.87323 A18 1.90371 0.00014 0.00009 0.00134 0.00143 1.90514 A19 1.98843 -0.00004 0.00002 0.00064 0.00067 1.98909 A20 2.21936 0.00022 0.00001 -0.00042 -0.00043 2.21893 A21 2.07522 -0.00019 -0.00002 -0.00022 -0.00023 2.07499 A22 2.14115 -0.00007 0.00004 -0.00096 -0.00093 2.14022 A23 2.11483 -0.00007 0.00001 -0.00003 -0.00001 2.11482 A24 2.02712 0.00014 -0.00005 0.00095 0.00091 2.02803 D1 3.12551 -0.00017 0.00060 -0.00468 -0.00409 3.12142 D2 -0.03105 -0.00025 0.00010 -0.00742 -0.00732 -0.03837 D3 -0.00319 0.00005 -0.00009 0.00158 0.00148 -0.00171 D4 3.12344 -0.00003 -0.00059 -0.00116 -0.00175 3.12169 D5 2.11610 0.00014 -0.00109 0.02066 0.01957 2.13568 D6 -2.16729 -0.00003 -0.00101 0.02031 0.01930 -2.14799 D7 -0.05562 0.00014 -0.00094 0.02128 0.02034 -0.03527 D8 -1.03985 0.00006 -0.00157 0.01805 0.01649 -1.02337 D9 0.95994 -0.00011 -0.00148 0.01770 0.01621 0.97615 D10 3.07161 0.00006 -0.00142 0.01867 0.01725 3.08887 D11 -2.84393 0.00008 0.00001 -0.00557 -0.00556 -2.84949 D12 -0.83773 0.00007 -0.00002 -0.00519 -0.00522 -0.84295 D13 1.33009 0.00018 0.00005 -0.00379 -0.00375 1.32634 D14 1.27047 -0.00004 0.00010 -0.00566 -0.00557 1.26490 D15 -3.00651 -0.00004 0.00007 -0.00529 -0.00522 -3.01173 D16 -0.83869 0.00006 0.00014 -0.00389 -0.00375 -0.84244 D17 -0.73567 -0.00005 0.00001 -0.00635 -0.00634 -0.74201 D18 1.27053 -0.00006 -0.00002 -0.00597 -0.00600 1.26453 D19 -2.84484 0.00004 0.00005 -0.00457 -0.00452 -2.84936 D20 3.10099 -0.00006 -0.00246 -0.00914 -0.01161 3.08939 D21 -0.02017 -0.00003 -0.00288 -0.00886 -0.01174 -0.03191 D22 0.98489 0.00007 -0.00236 -0.00658 -0.00894 0.97595 D23 -2.13628 0.00010 -0.00278 -0.00629 -0.00907 -2.14535 D24 -1.01276 0.00005 -0.00242 -0.00737 -0.00979 -1.02254 D25 2.14927 0.00008 -0.00283 -0.00708 -0.00992 2.13935 D26 -0.03784 -0.00006 0.00052 -0.00158 -0.00106 -0.03890 D27 3.11797 0.00003 0.00016 0.00148 0.00164 3.11961 D28 3.12509 -0.00003 0.00009 -0.00129 -0.00121 3.12388 D29 -0.00229 0.00006 -0.00027 0.00177 0.00150 -0.00080 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.034813 0.001800 NO RMS Displacement 0.010283 0.001200 NO Predicted change in Energy=-1.147611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534811 -2.741029 -0.509137 2 1 0 -1.059089 -3.014478 -1.429985 3 1 0 -2.395859 -3.318412 -0.230218 4 6 0 -1.111822 -1.743708 0.237963 5 1 0 -1.646306 -1.508781 1.142964 6 6 0 0.094094 -0.862023 -0.014844 7 1 0 -0.226669 0.174741 -0.066402 8 1 0 0.738425 -0.934475 0.858093 9 6 0 0.938714 -1.198558 -1.257465 10 1 0 1.901797 -0.704396 -1.152750 11 1 0 1.148392 -2.264614 -1.272922 12 6 0 0.362988 -0.785714 -2.596422 13 1 0 1.008353 -0.994219 -3.433205 14 6 0 -0.794896 -0.200750 -2.816920 15 1 0 -1.489784 0.020007 -2.031149 16 1 0 -1.100930 0.069158 -3.809968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071936 0.000000 3 H 1.073578 1.821749 0.000000 4 C 1.315951 2.097543 2.085099 0.000000 5 H 2.064051 3.038423 2.392117 1.076982 0.000000 6 C 2.535413 2.822325 3.504297 1.515095 2.188105 7 H 3.226292 3.566988 4.115135 2.134615 2.512405 8 H 3.209449 3.576699 4.085500 2.112542 2.469397 9 C 3.009574 2.705281 4.082694 2.595802 3.541274 10 H 4.046280 3.765659 5.114097 3.477952 4.301903 11 H 2.830180 2.336651 3.841801 2.768155 3.770692 12 C 3.432442 2.889683 4.429980 3.335649 4.306170 13 H 4.250788 3.516910 5.220121 4.305154 5.315384 14 C 3.510891 3.148087 4.355908 3.437073 4.256351 15 H 3.153072 3.123299 3.899919 2.898692 3.526568 16 H 4.356706 3.895495 5.095791 4.435352 5.226744 6 7 8 9 10 6 C 0.000000 7 H 1.086474 0.000000 8 H 1.087396 1.736795 0.000000 9 C 1.539722 2.159328 2.141364 0.000000 10 H 2.141837 2.546252 2.334493 1.087515 0.000000 11 H 2.159066 3.049088 2.545303 1.086591 1.736762 12 C 2.596666 2.769688 3.478039 1.514829 2.111571 13 H 3.540980 3.771885 4.300194 2.186424 2.466316 14 C 3.013174 2.833589 4.049092 2.536321 3.208624 15 H 2.711482 2.340862 3.771428 2.825082 3.577592 16 H 4.086337 3.845746 5.116766 3.504643 4.083571 11 12 13 14 15 11 H 0.000000 12 C 2.134399 0.000000 13 H 2.510048 1.077115 0.000000 14 C 3.227977 1.315864 2.064245 0.000000 15 H 3.571327 2.097972 3.038932 1.071933 0.000000 16 H 4.116132 2.084839 2.392028 1.073616 1.821488 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 1.657234 -0.998519 -0.572173 2 1 0 0.872234 -1.129058 -1.290353 3 1 0 2.467271 -1.701341 -0.621682 4 6 0 1.634061 -0.048291 0.337913 5 1 0 2.445901 0.016786 1.042592 6 6 0 0.575975 1.021954 0.512672 7 1 0 0.164179 0.955878 1.515909 8 1 0 1.076104 1.985829 0.455697 9 6 0 -0.572605 1.021834 -0.512760 10 1 0 -1.072541 1.986020 -0.457092 11 1 0 -0.160313 0.954912 -1.515863 12 6 0 -1.632273 -0.046560 -0.338559 13 1 0 -2.442220 0.021172 -1.045365 14 6 0 -1.661654 -0.995123 0.572958 15 1 0 -0.880368 -1.127316 1.294871 16 1 0 -2.474676 -1.694652 0.620977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2954407 2.5968647 2.1649628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7609954490 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) = -231.687714110 A.U. after 10 cycles Convg = 0.3465D-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 -0.000062022 0.000009325 0.000103266 2 1 0.000013643 0.000027878 0.000017958 3 1 0.000030173 -0.000009527 0.000075070 4 6 0.000023172 -0.000066501 -0.000470799 5 1 0.000067562 0.000089844 0.000117631 6 6 -0.000081427 -0.000158296 -0.000172695 7 1 0.000027288 0.000039568 0.000029853 8 1 -0.000004302 -0.000012399 0.000169951 9 6 -0.000128843 0.000017506 0.000093366 10 1 0.000069229 0.000032129 0.000001233 11 1 0.000041449 0.000063544 0.000004261 12 6 -0.000075416 0.000030245 0.000103618 13 1 -0.000046721 -0.000042905 -0.000055423 14 6 0.000007318 0.000096390 -0.000124399 15 1 0.000053033 -0.000115335 0.000109343 16 1 0.000065865 -0.000001466 -0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470799 RMS 0.000100858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000340439 RMS 0.000079993 Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Trust test= 1.20D+00 RLast= 6.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00190 0.00591 0.01252 0.01668 Eigenvalues --- 0.02207 0.02807 0.02843 0.03778 0.03818 Eigenvalues --- 0.04271 0.05160 0.05585 0.06145 0.09878 Eigenvalues --- 0.10098 0.13507 0.14865 0.15378 0.15957 Eigenvalues --- 0.16037 0.16279 0.16667 0.17660 0.21958 Eigenvalues --- 0.22707 0.25460 0.28287 0.28918 0.34868 Eigenvalues --- 0.36929 0.37170 0.37215 0.37231 0.37238 Eigenvalues --- 0.37266 0.37288 0.37399 0.37753 0.37948 Eigenvalues --- 0.57587 0.654271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55462675D-06. Quartic linear search produced a step of 0.26246. Iteration 1 RMS(Cart)= 0.00313120 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 -0.00002 -0.00006 0.00004 -0.00002 2.02564 R2 2.02877 0.00000 0.00002 -0.00003 -0.00001 2.02876 R3 2.48679 -0.00013 -0.00018 -0.00017 -0.00034 2.48644 R4 2.03520 0.00008 -0.00001 0.00022 0.00022 2.03542 R5 2.86311 -0.00010 -0.00012 -0.00041 -0.00053 2.86259 R6 5.47773 -0.00005 -0.01122 0.00334 -0.00788 5.46985 R7 2.05314 0.00003 -0.00003 0.00009 0.00005 2.05319 R8 2.05488 0.00013 0.00010 0.00028 0.00038 2.05526 R9 2.90965 -0.00011 0.00000 -0.00048 -0.00048 2.90918 R10 2.05511 0.00008 0.00007 0.00014 0.00022 2.05532 R11 2.05336 -0.00005 -0.00011 -0.00007 -0.00018 2.05318 R12 2.86261 0.00001 -0.00029 0.00014 -0.00016 2.86246 R13 2.03545 0.00002 0.00006 0.00003 0.00009 2.03554 R14 2.48662 -0.00009 -0.00005 -0.00016 -0.00021 2.48641 R15 2.02566 0.00000 0.00006 0.00003 0.00009 2.02575 R16 2.02884 -0.00002 0.00002 -0.00007 -0.00005 2.02879 A1 2.02855 0.00006 0.00013 0.00030 0.00043 2.02898 A2 2.13932 -0.00001 0.00014 -0.00014 0.00000 2.13932 A3 2.11518 -0.00005 -0.00029 -0.00013 -0.00042 2.11476 A4 2.07472 -0.00004 -0.00001 0.00020 0.00020 2.07492 A5 2.21697 0.00034 0.00054 0.00087 0.00141 2.21838 A6 1.99136 -0.00031 -0.00055 -0.00110 -0.00165 1.98972 A7 1.90524 -0.00003 0.00008 0.00010 0.00018 1.90541 A8 1.87434 -0.00015 -0.00050 -0.00075 -0.00125 1.87309 A9 2.03095 0.00020 0.00021 0.00036 0.00057 2.03152 A10 1.85107 0.00000 0.00013 -0.00036 -0.00023 1.85083 A11 1.90945 -0.00008 -0.00032 0.00023 -0.00008 1.90937 A12 1.88417 0.00004 0.00040 0.00033 0.00073 1.88490 A13 1.88469 0.00002 -0.00025 0.00015 -0.00010 1.88459 A14 1.90898 0.00001 0.00055 0.00000 0.00055 1.90953 A15 2.03230 -0.00002 -0.00077 -0.00004 -0.00082 2.03148 A16 1.85073 -0.00002 -0.00005 -0.00013 -0.00019 1.85054 A17 1.87323 -0.00001 0.00018 0.00003 0.00021 1.87344 A18 1.90514 0.00003 0.00038 -0.00001 0.00036 1.90551 A19 1.98909 0.00004 0.00017 0.00029 0.00046 1.98956 A20 2.21893 0.00002 -0.00011 -0.00013 -0.00024 2.21869 A21 2.07499 -0.00006 -0.00006 -0.00015 -0.00021 2.07478 A22 2.14022 -0.00011 -0.00024 -0.00064 -0.00089 2.13933 A23 2.11482 0.00000 0.00000 -0.00001 -0.00001 2.11481 A24 2.02803 0.00011 0.00024 0.00066 0.00090 2.02893 D1 3.12142 0.00003 -0.00107 0.00182 0.00075 3.12216 D2 -0.03837 -0.00003 -0.00192 -0.00020 -0.00212 -0.04049 D3 -0.00171 -0.00002 0.00039 -0.00056 -0.00017 -0.00188 D4 3.12169 -0.00009 -0.00046 -0.00258 -0.00304 3.11865 D5 2.13568 0.00008 0.00514 0.00205 0.00718 2.14286 D6 -2.14799 -0.00001 0.00507 0.00128 0.00635 -2.14164 D7 -0.03527 0.00006 0.00534 0.00138 0.00672 -0.02855 D8 -1.02337 0.00002 0.00433 0.00012 0.00445 -1.01892 D9 0.97615 -0.00007 0.00426 -0.00065 0.00361 0.97976 D10 3.08887 -0.00001 0.00453 -0.00055 0.00398 3.09285 D11 -2.84949 0.00003 -0.00146 -0.00234 -0.00380 -2.85329 D12 -0.84295 0.00002 -0.00137 -0.00241 -0.00378 -0.84673 D13 1.32634 0.00005 -0.00098 -0.00247 -0.00345 1.32289 D14 1.26490 -0.00002 -0.00146 -0.00294 -0.00440 1.26050 D15 -3.01173 -0.00003 -0.00137 -0.00302 -0.00439 -3.01612 D16 -0.84244 0.00000 -0.00098 -0.00307 -0.00406 -0.84650 D17 -0.74201 0.00000 -0.00166 -0.00282 -0.00448 -0.74649 D18 1.26453 -0.00001 -0.00157 -0.00289 -0.00446 1.26007 D19 -2.84936 0.00001 -0.00119 -0.00294 -0.00413 -2.85349 D20 3.08939 0.00001 -0.00305 0.00737 0.00433 3.09371 D21 -0.03191 0.00002 -0.00308 0.00684 0.00376 -0.02815 D22 0.97595 0.00001 -0.00235 0.00718 0.00484 0.98078 D23 -2.14535 0.00002 -0.00238 0.00665 0.00427 -2.14108 D24 -1.02254 0.00003 -0.00257 0.00733 0.00476 -1.01779 D25 2.13935 0.00003 -0.00260 0.00679 0.00419 2.14353 D26 -0.03890 -0.00004 -0.00028 -0.00070 -0.00098 -0.03988 D27 3.11961 -0.00002 0.00043 -0.00125 -0.00081 3.11880 D28 3.12388 -0.00004 -0.00032 -0.00126 -0.00158 3.12230 D29 -0.00080 -0.00002 0.00039 -0.00181 -0.00142 -0.00221 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010561 0.001800 NO RMS Displacement 0.003130 0.001200 NO Predicted change in Energy=-1.909560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534572 -2.742849 -0.508864 2 1 0 -1.056899 -3.020067 -1.427559 3 1 0 -2.395744 -3.319383 -0.228597 4 6 0 -1.113253 -1.742587 0.234920 5 1 0 -1.649171 -1.504217 1.138307 6 6 0 0.093985 -0.862590 -0.015777 7 1 0 -0.224896 0.174861 -0.065712 8 1 0 0.736629 -0.937798 0.858422 9 6 0 0.939379 -1.198024 -1.257855 10 1 0 1.901601 -0.701963 -1.153003 11 1 0 1.151289 -2.263540 -1.273349 12 6 0 0.362474 -0.785912 -2.596437 13 1 0 1.005732 -0.996901 -3.434277 14 6 0 -0.794684 -0.199299 -2.815685 15 1 0 -1.487711 0.022385 -2.028464 16 1 0 -1.101561 0.070634 -3.808436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071924 0.000000 3 H 1.073572 1.821979 0.000000 4 C 1.315770 2.097371 2.084686 0.000000 5 H 2.064101 3.038462 2.391782 1.077096 0.000000 6 C 2.535884 2.823538 3.504265 1.514815 2.186821 7 H 3.228726 3.571333 4.116898 2.134517 2.509487 8 H 3.207186 3.574675 4.082318 2.111517 2.468038 9 C 3.011296 2.708092 4.084431 2.595808 3.540612 10 H 4.048137 3.768515 5.115914 3.478300 4.301359 11 H 2.833376 2.339274 3.845484 2.770273 3.772960 12 C 3.433125 2.893500 4.430904 3.333103 4.302440 13 H 4.249649 3.517749 5.219228 4.302226 5.311723 14 C 3.512621 3.154740 4.357906 3.433572 4.250531 15 H 3.155614 3.131006 3.902750 2.894520 3.519236 16 H 4.357793 3.901667 5.097291 4.431324 5.220182 6 7 8 9 10 6 C 0.000000 7 H 1.086501 0.000000 8 H 1.087599 1.736826 0.000000 9 C 1.539469 2.159063 2.141834 0.000000 10 H 2.141626 2.544211 2.336366 1.087631 0.000000 11 H 2.159176 3.049274 2.544403 1.086494 1.736656 12 C 2.595722 2.769956 3.478378 1.514747 2.111743 13 H 3.540546 3.772890 4.301532 2.186702 2.468558 14 C 3.011508 2.833197 4.048378 2.535994 3.207357 15 H 2.708478 2.338877 3.768786 2.823827 3.574709 16 H 4.084667 3.845437 5.116194 3.504339 4.082549 11 12 13 14 15 11 H 0.000000 12 C 2.134520 0.000000 13 H 2.509018 1.077160 0.000000 14 C 3.229041 1.315750 2.064056 0.000000 15 H 3.572110 2.097407 3.038505 1.071982 0.000000 16 H 4.117082 2.084708 2.391717 1.073588 1.822015 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 1.659959 -0.996229 -0.573095 2 1 0 0.878328 -1.125530 -1.295145 3 1 0 2.471565 -1.697330 -0.621166 4 6 0 1.631707 -0.048780 0.339480 5 1 0 2.440659 0.015727 1.047697 6 6 0 0.574284 1.021984 0.512647 7 1 0 0.162257 0.957623 1.515929 8 1 0 1.076260 1.985090 0.455045 9 6 0 -0.574050 1.022053 -0.512680 10 1 0 -1.075603 1.985408 -0.454952 11 1 0 -0.162183 0.957916 -1.516036 12 6 0 -1.631506 -0.048579 -0.339502 13 1 0 -2.440017 0.015628 -1.048348 14 6 0 -1.660372 -0.995893 0.573166 15 1 0 -0.879318 -1.124943 1.295971 16 1 0 -2.472078 -1.696924 0.620919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942737 2.5970842 2.1661146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7759145430 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) = -231.687716049 A.U. after 9 cycles Convg = 0.3275D-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 -0.000052852 -0.000082563 0.000014749 2 1 0.000009957 0.000009134 -0.000007960 3 1 -0.000002419 0.000001634 -0.000009956 4 6 0.000027633 0.000058414 -0.000039169 5 1 -0.000009141 0.000005188 0.000034651 6 6 -0.000005417 -0.000095310 -0.000066342 7 1 0.000020034 0.000008949 0.000022763 8 1 0.000033344 0.000032162 0.000014125 9 6 -0.000052088 0.000090031 0.000108920 10 1 0.000018046 0.000003420 -0.000025293 11 1 -0.000006571 -0.000007454 0.000004287 12 6 0.000072939 -0.000117392 -0.000043486 13 1 0.000007228 0.000020281 0.000005903 14 6 -0.000076195 0.000121485 -0.000011114 15 1 0.000017220 -0.000031147 -0.000015932 16 1 -0.000001718 -0.000016831 0.000013854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121485 RMS 0.000046101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081937 RMS 0.000023916 Search for a local minimum. Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Trust test= 1.02D+00 RLast= 2.34D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00186 0.00621 0.01343 0.01680 Eigenvalues --- 0.02193 0.02804 0.02860 0.03774 0.03848 Eigenvalues --- 0.04365 0.05158 0.05531 0.06202 0.09855 Eigenvalues --- 0.10197 0.13717 0.14899 0.15483 0.15950 Eigenvalues --- 0.16069 0.16235 0.16565 0.17574 0.21904 Eigenvalues --- 0.22780 0.24445 0.28173 0.28823 0.34720 Eigenvalues --- 0.36894 0.37142 0.37214 0.37230 0.37239 Eigenvalues --- 0.37247 0.37328 0.37378 0.37614 0.37897 Eigenvalues --- 0.57724 0.672431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47162374D-07. Quartic linear search produced a step of 0.01891. Iteration 1 RMS(Cart)= 0.00071730 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02564 0.00001 0.00000 0.00003 0.00003 2.02568 R2 2.02876 0.00000 0.00000 -0.00001 -0.00001 2.02875 R3 2.48644 0.00007 -0.00001 0.00006 0.00005 2.48650 R4 2.03542 0.00003 0.00000 0.00009 0.00009 2.03551 R5 2.86259 0.00002 -0.00001 0.00002 0.00001 2.86259 R6 5.46985 0.00001 -0.00015 -0.00094 -0.00109 5.46876 R7 2.05319 0.00000 0.00000 0.00001 0.00001 2.05320 R8 2.05526 0.00003 0.00001 0.00008 0.00009 2.05535 R9 2.90918 -0.00006 -0.00001 -0.00019 -0.00020 2.90897 R10 2.05532 0.00002 0.00000 0.00004 0.00005 2.05537 R11 2.05318 0.00001 0.00000 0.00003 0.00002 2.05320 R12 2.86246 0.00002 0.00000 0.00006 0.00006 2.86251 R13 2.03554 0.00000 0.00000 -0.00001 -0.00001 2.03553 R14 2.48641 0.00008 0.00000 0.00011 0.00010 2.48651 R15 2.02575 -0.00002 0.00000 -0.00008 -0.00008 2.02568 R16 2.02879 -0.00002 0.00000 -0.00004 -0.00004 2.02874 A1 2.02898 0.00000 0.00001 0.00001 0.00002 2.02900 A2 2.13932 -0.00002 0.00000 -0.00012 -0.00012 2.13920 A3 2.11476 0.00002 -0.00001 0.00010 0.00009 2.11486 A4 2.07492 -0.00002 0.00000 -0.00006 -0.00005 2.07486 A5 2.21838 0.00005 0.00003 0.00018 0.00020 2.21859 A6 1.98972 -0.00003 -0.00003 -0.00013 -0.00016 1.98956 A7 1.90541 -0.00001 0.00000 0.00002 0.00002 1.90544 A8 1.87309 0.00001 -0.00002 0.00015 0.00013 1.87322 A9 2.03152 0.00004 0.00001 0.00025 0.00026 2.03178 A10 1.85083 -0.00001 0.00000 -0.00032 -0.00033 1.85051 A11 1.90937 -0.00001 0.00000 -0.00001 -0.00001 1.90936 A12 1.88490 -0.00003 0.00001 -0.00015 -0.00014 1.88476 A13 1.88459 0.00001 0.00000 0.00015 0.00014 1.88473 A14 1.90953 -0.00002 0.00001 -0.00013 -0.00012 1.90941 A15 2.03148 0.00004 -0.00002 0.00029 0.00028 2.03176 A16 1.85054 0.00000 0.00000 -0.00007 -0.00007 1.85047 A17 1.87344 -0.00003 0.00000 -0.00017 -0.00017 1.87327 A18 1.90551 -0.00001 0.00001 -0.00009 -0.00009 1.90542 A19 1.98956 0.00002 0.00001 0.00000 0.00001 1.98956 A20 2.21869 -0.00004 0.00000 -0.00005 -0.00005 2.21863 A21 2.07478 0.00002 0.00000 0.00003 0.00003 2.07481 A22 2.13933 -0.00003 -0.00002 -0.00008 -0.00010 2.13923 A23 2.11481 0.00002 0.00000 0.00004 0.00004 2.11485 A24 2.02893 0.00002 0.00002 0.00003 0.00005 2.02898 D1 3.12216 0.00000 0.00001 0.00003 0.00005 3.12221 D2 -0.04049 -0.00001 -0.00004 -0.00040 -0.00044 -0.04093 D3 -0.00188 0.00001 0.00000 0.00046 0.00045 -0.00143 D4 3.11865 0.00000 -0.00006 0.00002 -0.00004 3.11862 D5 2.14286 0.00001 0.00014 0.00167 0.00181 2.14467 D6 -2.14164 0.00000 0.00012 0.00139 0.00151 -2.14014 D7 -0.02855 0.00000 0.00013 0.00148 0.00160 -0.02695 D8 -1.01892 0.00001 0.00008 0.00126 0.00134 -1.01758 D9 0.97976 -0.00001 0.00007 0.00097 0.00104 0.98080 D10 3.09285 0.00000 0.00008 0.00106 0.00113 3.09398 D11 -2.85329 -0.00001 -0.00007 -0.00051 -0.00058 -2.85388 D12 -0.84673 -0.00001 -0.00007 -0.00058 -0.00065 -0.84738 D13 1.32289 -0.00001 -0.00007 -0.00059 -0.00066 1.32223 D14 1.26050 -0.00002 -0.00008 -0.00073 -0.00081 1.25969 D15 -3.01612 -0.00001 -0.00008 -0.00079 -0.00088 -3.01700 D16 -0.84650 -0.00002 -0.00008 -0.00081 -0.00088 -0.84738 D17 -0.74649 0.00002 -0.00008 -0.00026 -0.00034 -0.74683 D18 1.26007 0.00002 -0.00008 -0.00033 -0.00041 1.25966 D19 -2.85349 0.00002 -0.00008 -0.00034 -0.00042 -2.85391 D20 3.09371 0.00000 0.00008 -0.00123 -0.00115 3.09257 D21 -0.02815 0.00001 0.00007 -0.00003 0.00004 -0.02811 D22 0.98078 -0.00002 0.00009 -0.00148 -0.00139 0.97940 D23 -2.14108 -0.00001 0.00008 -0.00028 -0.00020 -2.14128 D24 -1.01779 -0.00001 0.00009 -0.00126 -0.00118 -1.01896 D25 2.14353 0.00001 0.00008 -0.00006 0.00002 2.14355 D26 -0.03988 -0.00003 -0.00002 -0.00085 -0.00087 -0.04075 D27 3.11880 0.00000 -0.00002 -0.00035 -0.00036 3.11843 D28 3.12230 -0.00002 -0.00003 0.00041 0.00038 3.12267 D29 -0.00221 0.00002 -0.00003 0.00091 0.00088 -0.00133 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002471 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.242702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534727 -2.743244 -0.508379 2 1 0 -1.056695 -3.021190 -1.426687 3 1 0 -2.396246 -3.319281 -0.228173 4 6 0 -1.113540 -1.742371 0.234709 5 1 0 -1.649756 -1.503248 1.137778 6 6 0 0.094104 -0.862877 -0.015812 7 1 0 -0.224210 0.174788 -0.065075 8 1 0 0.736915 -0.938600 0.858279 9 6 0 0.939333 -1.197901 -1.257981 10 1 0 1.901579 -0.701804 -1.153260 11 1 0 1.151356 -2.263407 -1.273601 12 6 0 0.362502 -0.785781 -2.596626 13 1 0 1.006356 -0.995594 -3.434300 14 6 0 -0.794763 -0.199269 -2.815903 15 1 0 -1.488103 0.021523 -2.028761 16 1 0 -1.101506 0.071007 -3.808577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071942 0.000000 3 H 1.073568 1.822002 0.000000 4 C 1.315799 2.097343 2.084764 0.000000 5 H 2.064135 3.038478 2.391870 1.077144 0.000000 6 C 2.536039 2.823690 3.504406 1.514819 2.186754 7 H 3.229379 3.572296 4.117385 2.134544 2.508952 8 H 3.207000 3.574254 4.082244 2.111651 2.468430 9 C 3.011804 2.708685 4.084954 2.595932 3.540661 10 H 4.048648 3.769045 5.116471 3.478532 4.301529 11 H 2.833876 2.339479 3.846202 2.770601 3.773436 12 C 3.433936 2.894811 4.431578 3.333201 4.302292 13 H 4.251164 3.519905 5.220773 4.302705 5.311925 14 C 3.513406 3.156227 4.358391 3.433514 4.250055 15 H 3.155577 3.131566 3.902283 2.893945 3.518242 16 H 4.358784 3.903472 5.098010 4.431326 5.219702 6 7 8 9 10 6 C 0.000000 7 H 1.086508 0.000000 8 H 1.087646 1.736657 0.000000 9 C 1.539363 2.158967 2.141674 0.000000 10 H 2.141658 2.543923 2.336409 1.087656 0.000000 11 H 2.159004 3.049182 2.543971 1.086508 1.736640 12 C 2.595878 2.770502 3.478493 1.514777 2.111662 13 H 3.540604 3.773032 4.301405 2.186730 2.467971 14 C 3.011805 2.834167 4.048736 2.536036 3.207364 15 H 2.708783 2.340295 3.769289 2.823747 3.574864 16 H 4.084934 3.846327 5.116507 3.504382 4.082458 11 12 13 14 15 11 H 0.000000 12 C 2.134494 0.000000 13 H 2.509382 1.077157 0.000000 14 C 3.229046 1.315805 2.064118 0.000000 15 H 3.571822 2.097368 3.038486 1.071942 0.000000 16 H 4.117156 2.084761 2.391820 1.073565 1.821991 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 -1.660765 -0.995790 0.573309 2 1 0 -0.879707 -1.124748 1.296065 3 1 0 -2.472324 -1.696971 0.620918 4 6 0 -1.631534 -0.048833 -0.339787 5 1 0 -2.439945 0.015428 -1.048718 6 6 0 -0.574170 1.022059 -0.512551 7 1 0 -0.162342 0.958324 -1.515962 8 1 0 -1.076099 1.985222 -0.454593 9 6 0 0.574324 1.022039 0.512436 10 1 0 1.076157 1.985269 0.454582 11 1 0 0.162552 0.958170 1.515862 12 6 0 1.631709 -0.048752 0.339532 13 1 0 2.440838 0.016293 1.047590 14 6 0 1.660406 -0.996354 -0.572920 15 1 0 0.878893 -1.125908 -1.295079 16 1 0 2.472158 -1.697290 -0.620778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2941818 2.5965323 2.1656616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7661071180 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) = -231.687716146 A.U. after 14 cycles Convg = 0.8483D-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 -0.000023608 -0.000009895 -0.000021825 2 1 0.000007768 -0.000000462 -0.000001383 3 1 0.000005865 -0.000001011 0.000002055 4 6 0.000022445 0.000019046 0.000022460 5 1 -0.000002084 0.000001411 0.000002192 6 6 0.000001839 -0.000017352 -0.000029641 7 1 -0.000005824 0.000003258 -0.000000084 8 1 0.000003066 0.000002080 0.000004966 9 6 -0.000018813 0.000001465 0.000033170 10 1 -0.000003721 -0.000000407 -0.000004391 11 1 0.000002633 -0.000007904 0.000000286 12 6 0.000038929 0.000030042 -0.000015294 13 1 -0.000011075 -0.000021601 0.000003120 14 6 -0.000018164 0.000018231 -0.000002443 15 1 -0.000000339 -0.000013375 0.000007079 16 1 0.000001083 -0.000003525 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038929 RMS 0.000014144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023787 RMS 0.000006785 Search for a local minimum. Step number 17 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Trust test= 7.80D-01 RLast= 4.98D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00198 0.00603 0.01549 0.01723 Eigenvalues --- 0.02365 0.02780 0.02862 0.03779 0.03792 Eigenvalues --- 0.04365 0.05202 0.05352 0.06116 0.09785 Eigenvalues --- 0.10208 0.13473 0.14868 0.15487 0.15753 Eigenvalues --- 0.15995 0.16278 0.16565 0.17500 0.21752 Eigenvalues --- 0.22372 0.23758 0.27864 0.28492 0.34951 Eigenvalues --- 0.36746 0.37131 0.37189 0.37231 0.37241 Eigenvalues --- 0.37247 0.37330 0.37349 0.37716 0.38154 Eigenvalues --- 0.57799 0.644831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01159836D-08. Quartic linear search produced a step of -0.18009. Iteration 1 RMS(Cart)= 0.00041854 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.00000 -0.00001 0.00001 0.00001 2.02568 R2 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 R3 2.48650 0.00002 -0.00001 0.00004 0.00003 2.48652 R4 2.03551 0.00000 -0.00002 0.00003 0.00001 2.03552 R5 2.86259 -0.00001 0.00000 -0.00005 -0.00005 2.86254 R6 5.46876 0.00000 0.00020 0.00043 0.00063 5.46939 R7 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 R8 2.05535 0.00001 -0.00002 0.00004 0.00002 2.05537 R9 2.90897 -0.00002 0.00004 -0.00013 -0.00009 2.90888 R10 2.05537 0.00000 -0.00001 0.00000 0.00000 2.05537 R11 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R12 2.86251 0.00001 -0.00001 0.00004 0.00003 2.86255 R13 2.03553 0.00000 0.00000 -0.00002 -0.00001 2.03552 R14 2.48651 0.00002 -0.00002 0.00005 0.00003 2.48655 R15 2.02568 0.00000 0.00001 -0.00001 0.00000 2.02568 R16 2.02874 0.00000 0.00001 -0.00001 -0.00001 2.02874 A1 2.02900 0.00000 0.00000 0.00006 0.00005 2.02905 A2 2.13920 -0.00001 0.00002 -0.00008 -0.00006 2.13914 A3 2.11486 0.00000 -0.00002 0.00003 0.00001 2.11487 A4 2.07486 0.00001 0.00001 0.00002 0.00003 2.07489 A5 2.21859 -0.00001 -0.00004 0.00001 -0.00003 2.21856 A6 1.98956 0.00001 0.00003 -0.00003 0.00000 1.98956 A7 1.90544 0.00000 0.00000 -0.00003 -0.00003 1.90540 A8 1.87322 0.00000 -0.00002 0.00003 0.00001 1.87323 A9 2.03178 0.00000 -0.00005 0.00004 0.00000 2.03177 A10 1.85051 0.00000 0.00006 -0.00010 -0.00004 1.85047 A11 1.90936 0.00000 0.00000 0.00005 0.00005 1.90941 A12 1.88476 0.00000 0.00002 -0.00002 0.00001 1.88477 A13 1.88473 0.00000 -0.00003 0.00006 0.00004 1.88477 A14 1.90941 -0.00001 0.00002 -0.00004 -0.00002 1.90939 A15 2.03176 0.00001 -0.00005 0.00007 0.00002 2.03177 A16 1.85047 0.00000 0.00001 0.00000 0.00001 1.85048 A17 1.87327 -0.00001 0.00003 -0.00010 -0.00007 1.87321 A18 1.90542 0.00000 0.00002 0.00000 0.00002 1.90544 A19 1.98956 0.00000 0.00000 0.00004 0.00004 1.98960 A20 2.21863 -0.00001 0.00001 -0.00010 -0.00009 2.21855 A21 2.07481 0.00001 0.00000 0.00006 0.00006 2.07487 A22 2.13923 -0.00001 0.00002 -0.00010 -0.00008 2.13915 A23 2.11485 0.00000 -0.00001 0.00002 0.00001 2.11486 A24 2.02898 0.00001 -0.00001 0.00007 0.00006 2.02904 D1 3.12221 0.00000 -0.00001 -0.00002 -0.00003 3.12218 D2 -0.04093 0.00000 0.00008 -0.00003 0.00005 -0.04088 D3 -0.00143 -0.00001 -0.00008 -0.00001 -0.00009 -0.00152 D4 3.11862 0.00000 0.00001 -0.00001 -0.00001 3.11861 D5 2.14467 0.00000 -0.00033 -0.00043 -0.00075 2.14392 D6 -2.14014 0.00000 -0.00027 -0.00054 -0.00081 -2.14094 D7 -0.02695 0.00000 -0.00029 -0.00051 -0.00079 -0.02775 D8 -1.01758 0.00000 -0.00024 -0.00043 -0.00067 -1.01825 D9 0.98080 0.00000 -0.00019 -0.00054 -0.00073 0.98008 D10 3.09398 0.00000 -0.00020 -0.00051 -0.00071 3.09327 D11 -2.85388 0.00000 0.00011 0.00003 0.00014 -2.85374 D12 -0.84738 0.00000 0.00012 0.00005 0.00017 -0.84722 D13 1.32223 0.00000 0.00012 0.00007 0.00019 1.32242 D14 1.25969 0.00000 0.00015 0.00000 0.00014 1.25983 D15 -3.01700 0.00000 0.00016 0.00001 0.00017 -3.01683 D16 -0.84738 0.00000 0.00016 0.00003 0.00019 -0.84719 D17 -0.74683 0.00000 0.00006 0.00009 0.00015 -0.74668 D18 1.25966 0.00000 0.00007 0.00011 0.00018 1.25984 D19 -2.85391 0.00000 0.00008 0.00013 0.00020 -2.85371 D20 3.09257 0.00001 0.00021 0.00069 0.00090 3.09346 D21 -0.02811 0.00000 -0.00001 0.00037 0.00036 -0.02775 D22 0.97940 0.00001 0.00025 0.00064 0.00089 0.98028 D23 -2.14128 0.00000 0.00004 0.00032 0.00035 -2.14092 D24 -1.01896 0.00001 0.00021 0.00069 0.00090 -1.01806 D25 2.14355 0.00000 0.00000 0.00037 0.00036 2.14392 D26 -0.04075 0.00000 0.00016 -0.00013 0.00002 -0.04072 D27 3.11843 0.00001 0.00007 0.00032 0.00039 3.11882 D28 3.12267 -0.00001 -0.00007 -0.00047 -0.00054 3.12214 D29 -0.00133 0.00000 -0.00016 -0.00001 -0.00017 -0.00150 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.497050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(4,15) 2.8939 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5394 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.253 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5671 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1724 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1157 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9933 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1735 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3276 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4123 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0263 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3982 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.989 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9873 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4011 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.411 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0242 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3307 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1725 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9936 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1184 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8776 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5689 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1718 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2521 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8895 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3453 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0817 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6835 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8804 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6208 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5443 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.303 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1957 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2723 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.5152 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5515 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7583 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1751 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8613 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5514 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7905 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1732 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.517 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.1909 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.6104 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1152 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6862 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3822 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8164 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3345 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6732 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.916 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534727 -2.743244 -0.508379 2 1 0 -1.056695 -3.021190 -1.426687 3 1 0 -2.396246 -3.319281 -0.228173 4 6 0 -1.113540 -1.742371 0.234709 5 1 0 -1.649756 -1.503248 1.137778 6 6 0 0.094104 -0.862877 -0.015812 7 1 0 -0.224210 0.174788 -0.065075 8 1 0 0.736915 -0.938600 0.858279 9 6 0 0.939333 -1.197901 -1.257981 10 1 0 1.901579 -0.701804 -1.153260 11 1 0 1.151356 -2.263407 -1.273601 12 6 0 0.362502 -0.785781 -2.596626 13 1 0 1.006356 -0.995594 -3.434300 14 6 0 -0.794763 -0.199269 -2.815903 15 1 0 -1.488103 0.021523 -2.028761 16 1 0 -1.101506 0.071007 -3.808577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071942 0.000000 3 H 1.073568 1.822002 0.000000 4 C 1.315799 2.097343 2.084764 0.000000 5 H 2.064135 3.038478 2.391870 1.077144 0.000000 6 C 2.536039 2.823690 3.504406 1.514819 2.186754 7 H 3.229379 3.572296 4.117385 2.134544 2.508952 8 H 3.207000 3.574254 4.082244 2.111651 2.468430 9 C 3.011804 2.708685 4.084954 2.595932 3.540661 10 H 4.048648 3.769045 5.116471 3.478532 4.301529 11 H 2.833876 2.339479 3.846202 2.770601 3.773436 12 C 3.433936 2.894811 4.431578 3.333201 4.302292 13 H 4.251164 3.519905 5.220773 4.302705 5.311925 14 C 3.513406 3.156227 4.358391 3.433514 4.250055 15 H 3.155577 3.131566 3.902283 2.893945 3.518242 16 H 4.358784 3.903472 5.098010 4.431326 5.219702 6 7 8 9 10 6 C 0.000000 7 H 1.086508 0.000000 8 H 1.087646 1.736657 0.000000 9 C 1.539363 2.158967 2.141674 0.000000 10 H 2.141658 2.543923 2.336409 1.087656 0.000000 11 H 2.159004 3.049182 2.543971 1.086508 1.736640 12 C 2.595878 2.770502 3.478493 1.514777 2.111662 13 H 3.540604 3.773032 4.301405 2.186730 2.467971 14 C 3.011805 2.834167 4.048736 2.536036 3.207364 15 H 2.708783 2.340295 3.769289 2.823747 3.574864 16 H 4.084934 3.846327 5.116507 3.504382 4.082458 11 12 13 14 15 11 H 0.000000 12 C 2.134494 0.000000 13 H 2.509382 1.077157 0.000000 14 C 3.229046 1.315805 2.064118 0.000000 15 H 3.571822 2.097368 3.038486 1.071942 0.000000 16 H 4.117156 2.084761 2.391820 1.073565 1.821991 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 -1.660765 -0.995790 0.573309 2 1 0 -0.879707 -1.124748 1.296065 3 1 0 -2.472324 -1.696971 0.620918 4 6 0 -1.631534 -0.048833 -0.339787 5 1 0 -2.439945 0.015428 -1.048718 6 6 0 -0.574170 1.022059 -0.512551 7 1 0 -0.162342 0.958324 -1.515962 8 1 0 -1.076099 1.985222 -0.454593 9 6 0 0.574324 1.022039 0.512436 10 1 0 1.076157 1.985269 0.454582 11 1 0 0.162552 0.958170 1.515862 12 6 0 1.631709 -0.048752 0.339532 13 1 0 2.440838 0.016293 1.047590 14 6 0 1.660406 -0.996354 -0.572920 15 1 0 0.878893 -1.125908 -1.295079 16 1 0 2.472158 -1.697290 -0.620778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2941818 2.5965323 2.1656616 ********************************************************************** 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 -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64874 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53765 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45865 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36163 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39234 0.40766 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58873 0.64709 0.85308 0.90943 0.91950 Alpha virt. eigenvalues -- 0.94940 0.99228 1.03981 1.05955 1.07817 Alpha virt. eigenvalues -- 1.09171 1.09406 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33741 1.36438 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42919 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48459 1.51471 1.63182 1.65935 Alpha virt. eigenvalues -- 1.70903 1.78139 1.99486 2.04426 2.26752 Alpha virt. eigenvalues -- 2.65522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202844 0.396640 0.397009 0.548279 -0.044981 -0.069806 2 H 0.396640 0.455061 -0.021470 -0.049623 0.002265 -0.002900 3 H 0.397009 -0.021470 0.468726 -0.052363 -0.002729 0.002537 4 C 0.548279 -0.049623 -0.052363 5.255883 0.403813 0.268260 5 H -0.044981 0.002265 -0.002729 0.403813 0.465900 -0.042425 6 C -0.069806 -0.002900 0.002537 0.268260 -0.042425 5.429584 7 H 0.000877 0.000042 -0.000053 -0.048604 -0.000363 0.382912 8 H 0.001053 0.000025 -0.000058 -0.050672 -0.000820 0.390259 9 C -0.003159 -0.001315 0.000014 -0.072122 0.002273 0.257405 10 H -0.000034 0.000093 0.000000 0.003273 -0.000028 -0.041959 11 H 0.002149 0.000037 -0.000044 -0.002279 0.000023 -0.042167 12 C -0.001530 0.001305 0.000007 0.003950 -0.000068 -0.072134 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002599 0.001269 0.000034 -0.001536 0.000024 -0.003159 15 H 0.001271 0.000022 0.000010 0.001307 0.000027 -0.001316 16 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000877 0.001053 -0.003159 -0.000034 0.002149 -0.001530 2 H 0.000042 0.000025 -0.001315 0.000093 0.000037 0.001305 3 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 4 C -0.048604 -0.050672 -0.072122 0.003273 -0.002279 0.003950 5 H -0.000363 -0.000820 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382912 0.390259 0.257405 -0.041959 -0.042167 -0.072134 7 H 0.509656 -0.028474 -0.042176 -0.001064 0.003378 -0.002274 8 H -0.028474 0.506694 -0.041959 -0.003291 -0.001062 0.003273 9 C -0.042176 -0.041959 5.429597 0.390269 0.382905 0.268248 10 H -0.001064 -0.003291 0.390269 0.506704 -0.028480 -0.050666 11 H 0.003378 -0.001062 0.382905 -0.028480 0.509668 -0.048615 12 C -0.002274 0.003273 0.268248 -0.050666 -0.048615 5.255868 13 H 0.000023 -0.000028 -0.042429 -0.000824 -0.000359 0.403817 14 C 0.002152 -0.000034 -0.069802 0.001057 0.000873 0.548291 15 H 0.000035 0.000093 -0.002898 0.000025 0.000042 -0.049617 16 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052366 13 14 15 16 1 C 0.000024 -0.002599 0.001271 0.000034 2 H 0.000027 0.001269 0.000022 0.000010 3 H 0.000000 0.000034 0.000010 0.000000 4 C -0.000068 -0.001536 0.001307 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003159 -0.001316 0.000014 7 H 0.000023 0.002152 0.000035 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042429 -0.069802 -0.002898 0.002538 10 H -0.000824 0.001057 0.000025 -0.000058 11 H -0.000359 0.000873 0.000042 -0.000053 12 C 0.403817 0.548291 -0.049617 -0.052366 13 H 0.465914 -0.044987 0.002265 -0.002730 14 C -0.044987 5.202850 0.396632 0.397007 15 H 0.002265 0.396632 0.455045 -0.021471 16 H -0.002730 0.397007 -0.021471 0.468739 Mulliken atomic charges: 1 1 C -0.428071 2 H 0.218512 3 H 0.208380 4 C -0.207503 5 H 0.217089 6 C -0.457380 7 H 0.223976 8 H 0.225001 9 C -0.457389 10 H 0.224984 11 H 0.223984 12 C -0.207489 13 H 0.217080 14 C -0.428072 15 H 0.218527 16 H 0.208372 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001180 2 H 0.000000 3 H 0.000000 4 C 0.009585 5 H 0.000000 6 C -0.008403 7 H 0.000000 8 H 0.000000 9 C -0.008421 10 H 0.000000 11 H 0.000000 12 C 0.009591 13 H 0.000000 14 C -0.001173 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 654.9850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4558 Z= -0.0004 Tot= 0.4558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6943 YY= -38.4496 ZZ= -38.4985 XY= 0.0022 XZ= 2.1552 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1468 YY= 0.0978 ZZ= 0.0490 XY= 0.0022 XZ= 2.1552 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0125 YYY= 2.3617 ZZZ= -0.0001 XYY= -0.0003 XXY= -4.9985 XXZ= -0.0019 XZZ= -0.0054 YZZ= -0.5492 YYZ= -0.0021 XYZ= 3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6802 YYYY= -243.2353 ZZZZ= -130.5567 XXXY= 0.0146 XXXZ= 19.6739 YYYX= 0.0015 YYYZ= 0.0049 ZZZX= 5.0524 ZZZY= -0.0010 XXYY= -117.4561 XXZZ= -111.0460 YYZZ= -63.4237 XXYZ= 0.0043 YYXZ= -4.3252 ZZXY= 0.0049 N-N= 2.237661071180D+02 E-N=-9.857901089080D+02 KE= 2.312701363507D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche2_OPT1||0,1|C,-1.5347273996,-2.7432439413,-0 .5083791548|H,-1.0566954244,-3.0211903234,-1.4266873534|H,-2.396245647 3,-3.3192812993,-0.2281726307|C,-1.1135403165,-1.7423709204,0.23470928 44|H,-1.6497563857,-1.5032480854,1.1377777484|C,0.0941041117,-0.862876 6324,-0.0158119167|H,-0.2242103921,0.1747884279,-0.065074594|H,0.73691 45543,-0.9386000229,0.8582792542|C,0.9393334828,-1.1979013818,-1.25798 07377|H,1.9015791855,-0.7018041495,-1.1532600713|H,1.1513557164,-2.263 4066676,-1.2736007736|C,0.3625021385,-0.7857813764,-2.5966262745|H,1.0 063560618,-0.9955941154,-3.4343001957|C,-0.79476342,-0.1992686103,-2.8 15902599|H,-1.4881033679,0.0215226075,-2.0287611558|H,-1.1015055475,0. 0710069806,-3.8085772399||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 877161|RMSD=8.483e-009|RMSF=1.414e-005|Thermal=0.|Dipole=0.1493852,0.0 392895,0.0911258|PG=C01 [X(C6H10)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 13:06:01 2011.