Entering Link 1 = C:\G03W\l1.exe PID= 2128. 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\Anti2_OPT1. 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; ---------- Anti2_OPT1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.68829 -0.11753 -2.20255 H -4.15509 -0.1176 -3.13023 H -5.75829 -0.11766 -2.20259 C -4.01306 -0.11726 -1.02755 H -4.54626 -0.11718 -0.09986 C -2.47306 -0.11706 -1.02749 H -2.1163 -0.62155 -1.90105 H -2.11636 -0.62128 -0.15375 C -1.95992 1.33493 -1.02769 H -2.31668 1.83942 -0.15413 H -2.31662 1.83916 -1.90143 C -0.41992 1.33513 -1.02763 H 0.11321 1.33534 -0.09991 C 0.26237 1.33504 -2.19855 H -0.26524 1.33483 -3.12943 H 1.33235 1.33518 -2.19215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 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) 109.4713 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) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 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) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 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) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.688292 -0.117526 -2.202550 2 1 0 -4.155093 -0.117600 -3.130234 3 1 0 -5.758292 -0.117665 -2.202590 4 6 0 -4.013063 -0.117258 -1.027547 5 1 0 -4.546262 -0.117185 -0.099862 6 6 0 -2.473063 -0.117059 -1.027488 7 1 0 -2.116298 -0.621551 -1.901048 8 1 0 -2.116364 -0.621282 -0.153745 9 6 0 -1.959918 1.334933 -1.027692 10 1 0 -2.316683 1.839424 -0.154132 11 1 0 -2.316616 1.839155 -1.901434 12 6 0 -0.419918 1.335132 -1.027633 13 1 0 0.113211 1.335343 -0.099908 14 6 0 0.262370 1.335040 -2.198552 15 1 0 -0.265237 1.334829 -3.129428 16 1 0 1.332351 1.335179 -2.192154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.638200 2.433424 3.689031 2.148263 3.066493 8 H 3.326587 3.642746 4.208923 2.148263 2.482221 9 C 3.306654 3.368877 4.232975 2.514809 3.107843 10 H 3.694618 4.008351 4.457696 2.732977 2.966864 11 H 3.089356 2.952768 3.970513 2.732977 3.470483 12 C 4.659364 4.525804 5.655916 3.875581 4.471767 13 H 5.439335 5.432526 6.403675 4.471767 4.880627 14 C 5.159363 4.742592 6.193444 4.664735 5.443932 15 H 4.746774 4.152172 5.756946 4.535710 5.441855 16 H 6.193433 5.753487 7.237962 5.660330 6.406648 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732977 1.540000 2.148263 13 H 3.107843 3.470483 2.966864 2.271265 2.482221 14 C 3.310978 3.094321 3.696864 2.511867 3.329501 15 H 3.376482 2.960197 4.013443 2.699859 3.649032 16 H 4.236345 3.975766 4.458305 3.492135 4.209899 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.066493 1.070000 0.000000 14 C 2.644538 1.355200 2.103938 0.000000 15 H 2.443455 2.107479 3.053066 1.070000 0.000000 16 H 3.695061 2.103938 2.421528 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575039 0.766166 0.121004 2 1 0 -2.071319 1.694164 -0.052161 3 1 0 -3.586528 0.765578 0.469988 4 6 0 -1.936326 -0.408439 -0.100162 5 1 0 -2.440047 -1.336437 0.073002 6 6 0 -0.480539 -0.407593 -0.602438 7 1 0 -0.308160 0.466578 -1.194901 8 1 0 -0.307617 -1.280724 -1.196273 9 6 0 0.478274 -0.408242 0.602666 10 1 0 0.305895 -1.282412 1.195128 11 1 0 0.305353 0.464890 1.196501 12 6 0 1.934062 -0.407395 0.100390 13 1 0 2.438359 -1.334807 -0.074232 14 6 0 2.578635 0.763924 -0.121206 15 1 0 2.079556 1.694490 0.051618 16 1 0 3.590108 0.758155 -0.470189 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7474360 1.5927595 1.4947203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4114186798 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) = -231.682965042 A.U. after 11 cycles Convg = 0.9150D-08 -V/T = 2.0024 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 -- -11.17714 -11.17685 -11.16489 -11.16466 -11.16038 Alpha occ. eigenvalues -- -11.16031 -1.09427 -1.04056 -0.96686 -0.86306 Alpha occ. eigenvalues -- -0.76078 -0.75500 -0.65948 -0.64295 -0.58838 Alpha occ. eigenvalues -- -0.58352 -0.54052 -0.52932 -0.51473 -0.48629 Alpha occ. eigenvalues -- -0.45884 -0.36302 -0.34215 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27638 0.29477 0.29821 Alpha virt. eigenvalues -- 0.32839 0.34704 0.35157 0.36985 0.37689 Alpha virt. eigenvalues -- 0.38455 0.39047 0.44199 0.50008 0.51933 Alpha virt. eigenvalues -- 0.55831 0.57916 0.85424 0.90518 0.93622 Alpha virt. eigenvalues -- 0.94506 0.98630 0.98911 1.01206 1.04166 Alpha virt. eigenvalues -- 1.08106 1.09100 1.09705 1.10277 1.12702 Alpha virt. eigenvalues -- 1.18310 1.22926 1.27070 1.30692 1.34570 Alpha virt. eigenvalues -- 1.34992 1.37226 1.38980 1.40053 1.40304 Alpha virt. eigenvalues -- 1.45018 1.46455 1.62858 1.64229 1.74919 Alpha virt. eigenvalues -- 1.75258 1.83269 1.98695 2.16854 2.25741 Alpha virt. eigenvalues -- 2.52054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222542 0.400230 0.394147 0.526798 -0.039074 -0.090153 2 H 0.400230 0.463948 -0.019081 -0.053906 0.001955 -0.001890 3 H 0.394147 -0.019081 0.463508 -0.050508 -0.001340 0.002518 4 C 0.526798 -0.053906 -0.050508 5.307706 0.399380 0.272051 5 H -0.039074 0.001955 -0.001340 0.399380 0.444633 -0.030744 6 C -0.090153 -0.001890 0.002518 0.272051 -0.030744 5.466053 7 H -0.000179 0.001512 0.000048 -0.043460 0.001548 0.391931 8 H 0.002647 0.000056 -0.000054 -0.042700 -0.001217 0.386518 9 C -0.000085 0.000289 -0.000053 -0.089805 0.001062 0.228288 10 H 0.000386 0.000007 -0.000002 0.000146 0.000377 -0.046563 11 H 0.002436 0.000375 -0.000018 -0.000687 0.000087 -0.045065 12 C -0.000032 -0.000012 0.000001 0.005606 -0.000048 -0.089698 13 H 0.000000 0.000000 0.000000 -0.000048 0.000001 0.001057 14 C -0.000003 0.000000 0.000000 -0.000031 0.000000 -0.000084 15 H 0.000000 0.000010 0.000000 -0.000012 0.000000 0.000279 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.000179 0.002647 -0.000085 0.000386 0.002436 -0.000032 2 H 0.001512 0.000056 0.000289 0.000007 0.000375 -0.000012 3 H 0.000048 -0.000054 -0.000053 -0.000002 -0.000018 0.000001 4 C -0.043460 -0.042700 -0.089805 0.000146 -0.000687 0.005606 5 H 0.001548 -0.001217 0.001062 0.000377 0.000087 -0.000048 6 C 0.391931 0.386518 0.228288 -0.046563 -0.045065 -0.089698 7 H 0.477230 -0.021047 -0.045110 0.003062 -0.000945 -0.000670 8 H -0.021047 0.498501 -0.046568 -0.000972 0.003064 0.000140 9 C -0.045110 -0.046568 5.465706 0.386549 0.391787 0.271661 10 H 0.003062 -0.000972 0.386549 0.498338 -0.021040 -0.042674 11 H -0.000945 0.003064 0.391787 -0.021040 0.477244 -0.043485 12 C -0.000670 0.000140 0.271661 -0.042674 -0.043485 5.306961 13 H 0.000087 0.000379 -0.030792 -0.001223 0.001556 0.399406 14 C 0.002404 0.000382 -0.088842 0.002607 -0.000146 0.527066 15 H 0.000368 0.000007 -0.001803 0.000053 0.001512 -0.053892 16 H -0.000018 -0.000002 0.002483 -0.000053 0.000046 -0.050519 13 14 15 16 1 C 0.000000 -0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000010 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000048 -0.000031 -0.000012 0.000001 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.001057 -0.000084 0.000279 -0.000052 7 H 0.000087 0.002404 0.000368 -0.000018 8 H 0.000379 0.000382 0.000007 -0.000002 9 C -0.030792 -0.088842 -0.001803 0.002483 10 H -0.001223 0.002607 0.000053 -0.000053 11 H 0.001556 -0.000146 0.001512 0.000046 12 C 0.399406 0.527066 -0.053892 -0.050519 13 H 0.445638 -0.039743 0.001984 -0.001360 14 C -0.039743 5.222330 0.399980 0.394286 15 H 0.001984 0.399980 0.464294 -0.019073 16 H -0.001360 0.394286 -0.019073 0.463297 Mulliken atomic charges: 1 1 C -0.419660 2 H 0.206508 3 H 0.210835 4 C -0.230533 5 H 0.223379 6 C -0.444444 7 H 0.233238 8 H 0.220864 9 C -0.444765 10 H 0.221002 11 H 0.233280 12 C -0.229811 13 H 0.223057 14 C -0.420205 15 H 0.206293 16 H 0.210964 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002318 2 H 0.000000 3 H 0.000000 4 C -0.007153 5 H 0.000000 6 C 0.009658 7 H 0.000000 8 H 0.000000 9 C 0.009516 10 H 0.000000 11 H 0.000000 12 C -0.006754 13 H 0.000000 14 C -0.002948 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 837.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0035 Y= -0.3453 Z= 0.0001 Tot= 0.3453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0604 YY= -35.8217 ZZ= -42.1566 XY= 0.0077 XZ= -1.8965 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0475 YY= 3.1912 ZZ= -3.1437 XY= 0.0077 XZ= -1.8965 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0413 YYY= -0.0829 ZZZ= 0.0018 XYY= -0.0298 XXY= -2.1367 XXZ= -0.0167 XZZ= -0.0029 YZZ= -0.9895 YYZ= 0.0024 XYZ= -0.3458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.3417 YYYY= -145.6833 ZZZZ= -96.6202 XXXY= 0.0223 XXXZ= -37.8331 YYYX= 0.0599 YYYZ= -0.0016 ZZZX= -0.7695 ZZZY= 0.0040 XXYY= -167.2902 XXZZ= -187.7712 YYZZ= -41.4167 XXYZ= 0.0347 YYXZ= -0.9694 ZZXY= -0.0015 N-N= 2.144114186798D+02 E-N=-9.669258549643D+02 KE= 2.311250013537D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019540956 0.000279059 0.051033360 2 1 -0.002489202 -0.001203884 -0.004121223 3 1 -0.002148942 0.001116177 -0.005528055 4 6 -0.006199375 -0.006024780 -0.053218552 5 1 0.001035190 0.001172905 0.003737709 6 6 -0.028941060 0.009625005 0.007183392 7 1 0.003748342 -0.004490595 -0.005821553 8 1 0.005762850 -0.006161685 0.006717747 9 6 0.029233275 -0.009631203 0.006715329 10 1 -0.005671098 0.006172084 0.006710964 11 1 -0.003771318 0.004487332 -0.005868260 12 6 0.007312492 0.006011986 -0.052445812 13 1 -0.001347590 -0.001172504 0.004074868 14 6 -0.020724343 -0.000265050 0.050457436 15 1 0.002526349 0.001199119 -0.004185248 16 1 0.002133473 -0.001113966 -0.005442103 ------------------------------------------------------------------- Cartesian Forces: Max 0.053218552 RMS 0.017205713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043365788 RMS 0.008746616 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32736218D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06891779 RMS(Int)= 0.00206417 Iteration 2 RMS(Cart)= 0.00272548 RMS(Int)= 0.00012706 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00012703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00233 0.00000 0.00605 0.00605 2.02806 R2 2.02201 0.00215 0.00000 0.00557 0.00557 2.02758 R3 2.56096 -0.04331 0.00000 -0.07837 -0.07837 2.48258 R4 2.02201 0.00272 0.00000 0.00707 0.00707 2.02907 R5 2.91018 -0.00974 0.00000 -0.03263 -0.03263 2.87755 R6 2.02201 0.00812 0.00000 0.02106 0.02106 2.04307 R7 2.02201 0.01031 0.00000 0.02674 0.02674 2.04875 R8 2.91018 0.00859 0.00000 0.02879 0.02879 2.93897 R9 2.02201 0.01028 0.00000 0.02666 0.02666 2.04867 R10 2.02201 0.00816 0.00000 0.02117 0.02117 2.04318 R11 2.91018 -0.01010 0.00000 -0.03384 -0.03384 2.87634 R12 2.02201 0.00286 0.00000 0.00742 0.00742 2.02943 R13 2.56096 -0.04337 0.00000 -0.07848 -0.07848 2.48248 R14 2.02201 0.00240 0.00000 0.00621 0.00621 2.02822 R15 2.02201 0.00210 0.00000 0.00545 0.00545 2.02746 A1 2.09241 -0.00656 0.00000 -0.03789 -0.03789 2.05453 A2 2.09836 0.00195 0.00000 0.01127 0.01127 2.10962 A3 2.09241 0.00461 0.00000 0.02662 0.02662 2.11903 A4 2.09836 -0.00382 0.00000 -0.01225 -0.01243 2.08593 A5 2.09241 0.01323 0.00000 0.05672 0.05655 2.14896 A6 2.09241 -0.00941 0.00000 -0.04446 -0.04463 2.04779 A7 1.91063 -0.00168 0.00000 -0.00234 -0.00242 1.90821 A8 1.91063 -0.00067 0.00000 0.00586 0.00585 1.91648 A9 1.91063 0.00632 0.00000 0.03323 0.03308 1.94371 A10 1.91063 -0.00040 0.00000 -0.02174 -0.02187 1.88877 A11 1.91063 -0.00127 0.00000 -0.00409 -0.00428 1.90635 A12 1.91063 -0.00230 0.00000 -0.01091 -0.01118 1.89945 A13 1.91063 -0.00224 0.00000 -0.01055 -0.01081 1.89982 A14 1.91063 -0.00129 0.00000 -0.00415 -0.00435 1.90629 A15 1.91063 0.00632 0.00000 0.03317 0.03302 1.94366 A16 1.91063 -0.00039 0.00000 -0.02154 -0.02165 1.88898 A17 1.91063 -0.00073 0.00000 0.00521 0.00520 1.91583 A18 1.91063 -0.00166 0.00000 -0.00214 -0.00222 1.90841 A19 2.09241 -0.00921 0.00000 -0.04427 -0.04443 2.04799 A20 2.09836 0.01195 0.00000 0.05121 0.05104 2.14940 A21 2.09241 -0.00274 0.00000 -0.00694 -0.00712 2.08530 A22 2.09836 0.00207 0.00000 0.01194 0.01193 2.11029 A23 2.09241 0.00448 0.00000 0.02586 0.02586 2.11827 A24 2.09241 -0.00655 0.00000 -0.03780 -0.03780 2.05462 D1 -3.14159 0.00061 0.00000 0.00881 0.00864 -3.13296 D2 0.00000 0.00149 0.00000 0.04361 0.04379 0.04379 D3 0.00000 0.00054 0.00000 0.00703 0.00685 0.00685 D4 3.14159 0.00142 0.00000 0.04183 0.04201 -3.09958 D5 -0.52360 -0.00089 0.00000 0.00990 0.00997 -0.51363 D6 -2.61799 0.00105 0.00000 0.03438 0.03462 -2.58338 D7 1.57080 0.00040 0.00000 0.02380 0.02386 1.59466 D8 2.61799 -0.00001 0.00000 0.04458 0.04441 2.66240 D9 0.52360 0.00193 0.00000 0.06906 0.06905 0.59265 D10 -1.57080 0.00128 0.00000 0.05848 0.05830 -1.51250 D11 1.04720 -0.00133 0.00000 -0.02422 -0.02419 1.02301 D12 -1.04720 0.00132 0.00000 0.01116 0.01109 -1.03611 D13 3.14159 0.00027 0.00000 -0.00398 -0.00406 3.13753 D14 3.14159 -0.00030 0.00000 -0.00925 -0.00921 3.13238 D15 1.04720 0.00235 0.00000 0.02613 0.02607 1.07327 D16 -1.04720 0.00130 0.00000 0.01099 0.01092 -1.03628 D17 -1.04720 -0.00298 0.00000 -0.04506 -0.04492 -1.09212 D18 3.14159 -0.00033 0.00000 -0.00968 -0.00964 3.13195 D19 1.04720 -0.00138 0.00000 -0.02483 -0.02479 1.02240 D20 -1.57080 0.00127 0.00000 0.05856 0.05836 -1.51243 D21 1.57080 0.00039 0.00000 0.02404 0.02413 1.59492 D22 0.52360 0.00194 0.00000 0.06915 0.06911 0.59271 D23 -2.61799 0.00106 0.00000 0.03462 0.03488 -2.58312 D24 2.61799 0.00000 0.00000 0.04465 0.04446 2.66245 D25 -0.52360 -0.00088 0.00000 0.01013 0.01022 -0.51338 D26 0.00000 0.00149 0.00000 0.04340 0.04361 0.04361 D27 3.14159 0.00141 0.00000 0.04161 0.04181 -3.09978 D28 3.14159 0.00061 0.00000 0.00888 0.00867 -3.13292 D29 0.00000 0.00054 0.00000 0.00708 0.00688 0.00688 Item Value Threshold Converged? Maximum Force 0.043366 0.000450 NO RMS Force 0.008747 0.000300 NO Maximum Displacement 0.212137 0.001800 NO RMS Displacement 0.067993 0.001200 NO Predicted change in Energy=-7.114854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736547 -0.153185 -2.157814 2 1 0 -4.267352 -0.213983 -3.121100 3 1 0 -5.808488 -0.119130 -2.126129 4 6 0 -4.017782 -0.123796 -1.058545 5 1 0 -4.510173 -0.070844 -0.105831 6 6 0 -2.495065 -0.116499 -1.059876 7 1 0 -2.135421 -0.636848 -1.936668 8 1 0 -2.124454 -0.634453 -0.182521 9 6 0 -1.935392 1.334541 -1.059966 10 1 0 -2.307087 1.853413 -0.183664 11 1 0 -2.293443 1.854118 -1.937942 12 6 0 -0.413322 1.341755 -1.055538 13 1 0 0.077398 1.289577 -0.101709 14 6 0 0.308132 1.370388 -2.152996 15 1 0 -0.158071 1.430425 -3.117878 16 1 0 1.379900 1.336428 -2.117817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073202 0.000000 3 H 1.072949 1.836863 0.000000 4 C 1.313727 2.079555 2.084798 0.000000 5 H 2.066073 3.028415 2.401989 1.073740 0.000000 6 C 2.496208 2.720137 3.480757 1.522735 2.230010 7 H 2.654938 2.475242 3.714209 2.139534 3.051520 8 H 3.310050 3.661155 4.197055 2.147762 2.452589 9 C 3.356347 3.476239 4.272088 2.542263 3.084636 10 H 3.718330 4.092102 4.463620 2.757037 2.926161 11 H 3.169600 3.094062 4.035426 2.767459 3.460636 12 C 4.705330 4.641165 5.691060 3.891014 4.436392 13 H 5.429843 5.500388 6.381722 4.436627 4.785036 14 C 5.269733 4.937865 6.295429 4.705735 5.429927 15 H 4.938825 4.426091 5.942382 4.642610 5.501548 16 H 6.295354 5.941532 7.334279 5.691159 6.381338 6 7 8 9 10 6 C 0.000000 7 H 1.081144 0.000000 8 H 1.084150 1.754183 0.000000 9 C 1.555234 2.166794 2.163930 0.000000 10 H 2.164171 3.050229 2.494561 1.084108 0.000000 11 H 2.166790 2.495974 3.050090 1.081204 1.754332 12 C 2.541688 2.767108 2.755999 1.522094 2.146697 13 H 3.084267 3.460456 2.925162 2.229709 2.451611 14 C 3.356138 3.169660 3.717477 2.495877 3.309223 15 H 3.477052 3.094962 4.092274 2.720857 3.661530 16 H 4.271486 4.035359 4.462090 3.479973 4.195485 11 12 13 14 15 11 H 0.000000 12 C 2.139161 0.000000 13 H 3.051450 1.073927 0.000000 14 C 2.654889 1.313670 2.065805 0.000000 15 H 2.476203 2.079966 3.028623 1.073287 0.000000 16 H 3.714002 2.084253 2.400708 1.072883 1.836930 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 -2.632381 0.716320 0.114968 2 1 0 -2.210517 1.680106 -0.096950 3 1 0 -3.632749 0.683523 0.501504 4 6 0 -1.943363 -0.382218 -0.095617 5 1 0 -2.389722 -1.335453 0.116571 6 6 0 -0.503872 -0.379324 -0.592186 7 1 0 -0.337264 0.497988 -1.201642 8 1 0 -0.324589 -1.256148 -1.204085 9 6 0 0.504084 -0.379080 0.592203 10 1 0 0.325614 -1.255915 1.204249 11 1 0 0.337190 0.498376 1.201480 12 6 0 1.942941 -0.381946 0.095766 13 1 0 2.389644 -1.335256 -0.116310 14 6 0 2.632328 0.716244 -0.115073 15 1 0 2.211352 1.680629 0.096321 16 1 0 3.632623 0.682176 -0.501503 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4213670 1.5466179 1.4665231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6923848555 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) = -231.690159875 A.U. after 11 cycles Convg = 0.5261D-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 -0.001343139 -0.000709436 0.000556174 2 1 -0.002018079 0.000005500 -0.002366043 3 1 -0.000223271 -0.000497757 -0.002314165 4 6 0.007072321 0.001461789 0.000369654 5 1 0.001024418 0.001189464 0.002254541 6 6 -0.006739463 0.000763274 0.002834148 7 1 0.002173092 0.000145173 -0.000770795 8 1 0.000987078 -0.001059497 -0.000535171 9 6 0.006490628 -0.000737715 0.002794759 10 1 -0.001100143 0.001044897 -0.000534380 11 1 -0.002162595 -0.000147503 -0.000728402 12 6 -0.006745670 -0.001465697 0.000452861 13 1 -0.001123139 -0.001187067 0.002158258 14 6 0.001395203 0.000708832 0.000479892 15 1 0.002017510 -0.000008270 -0.002271376 16 1 0.000295250 0.000494014 -0.002379953 ------------------------------------------------------------------- Cartesian Forces: Max 0.007072321 RMS 0.002375769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005547286 RMS 0.001805799 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 2.68D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01241 0.01262 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04111 0.05327 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12635 0.14479 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16037 0.20754 0.21976 Eigenvalues --- 0.22001 0.22412 0.27650 0.28519 0.28749 Eigenvalues --- 0.36746 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37380 Eigenvalues --- 0.53930 0.638111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12222971D-03. Quartic linear search produced a step of 0.05907. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.09877624 RMS(Int)= 0.00453348 Iteration 2 RMS(Cart)= 0.00709424 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00002405 RMS(Int)= 0.00002365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 0.00124 0.00036 0.00306 0.00341 2.03147 R2 2.02758 0.00014 0.00033 0.00048 0.00081 2.02839 R3 2.48258 0.00544 -0.00463 0.00650 0.00187 2.48446 R4 2.02907 0.00159 0.00042 0.00390 0.00431 2.03339 R5 2.87755 -0.00452 -0.00193 -0.01459 -0.01651 2.86104 R6 2.04307 0.00128 0.00124 0.00356 0.00480 2.04787 R7 2.04875 0.00041 0.00158 0.00170 0.00328 2.05202 R8 2.93897 -0.00155 0.00170 -0.00393 -0.00223 2.93674 R9 2.04867 0.00045 0.00157 0.00178 0.00335 2.05202 R10 2.04318 0.00124 0.00125 0.00347 0.00472 2.04790 R11 2.87634 -0.00417 -0.00200 -0.01356 -0.01556 2.86078 R12 2.02943 0.00146 0.00044 0.00361 0.00405 2.03347 R13 2.48248 0.00555 -0.00464 0.00668 0.00204 2.48452 R14 2.02822 0.00117 0.00037 0.00288 0.00325 2.03147 R15 2.02746 0.00020 0.00032 0.00062 0.00094 2.02840 A1 2.05453 -0.00351 -0.00224 -0.01975 -0.02200 2.03253 A2 2.10962 0.00227 0.00067 0.01248 0.01313 2.12275 A3 2.11903 0.00124 0.00157 0.00726 0.00882 2.12786 A4 2.08593 0.00038 -0.00073 0.00422 0.00346 2.08939 A5 2.14896 0.00325 0.00334 0.01430 0.01761 2.16657 A6 2.04779 -0.00363 -0.00264 -0.01812 -0.02079 2.02700 A7 1.90821 0.00182 -0.00014 0.01545 0.01530 1.92352 A8 1.91648 0.00056 0.00035 0.00285 0.00319 1.91967 A9 1.94371 -0.00153 0.00195 -0.00393 -0.00198 1.94173 A10 1.88877 -0.00069 -0.00129 -0.00738 -0.00874 1.88003 A11 1.90635 -0.00049 -0.00025 -0.00447 -0.00475 1.90160 A12 1.89945 0.00033 -0.00066 -0.00279 -0.00348 1.89598 A13 1.89982 0.00026 -0.00064 -0.00328 -0.00394 1.89588 A14 1.90629 -0.00046 -0.00026 -0.00446 -0.00475 1.90154 A15 1.94366 -0.00153 0.00195 -0.00386 -0.00191 1.94174 A16 1.88898 -0.00071 -0.00128 -0.00766 -0.00901 1.87997 A17 1.91583 0.00064 0.00031 0.00361 0.00391 1.91974 A18 1.90841 0.00180 -0.00013 0.01537 0.01523 1.92364 A19 2.04799 -0.00366 -0.00262 -0.01830 -0.02096 2.02703 A20 2.14940 0.00324 0.00302 0.01408 0.01706 2.16646 A21 2.08530 0.00043 -0.00042 0.00461 0.00416 2.08946 A22 2.11029 0.00217 0.00071 0.01192 0.01261 2.12290 A23 2.11827 0.00136 0.00153 0.00790 0.00942 2.12769 A24 2.05462 -0.00352 -0.00223 -0.01983 -0.02207 2.03254 D1 -3.13296 0.00003 0.00051 0.00484 0.00538 -3.12757 D2 0.04379 -0.00012 0.00259 -0.00850 -0.00595 0.03784 D3 0.00685 -0.00026 0.00040 -0.00390 -0.00346 0.00339 D4 -3.09958 -0.00042 0.00248 -0.01724 -0.01479 -3.11437 D5 -0.51363 0.00110 0.00059 0.12553 0.12610 -0.38753 D6 -2.58338 0.00051 0.00205 0.12354 0.12556 -2.45782 D7 1.59466 0.00072 0.00141 0.12769 0.12908 1.72374 D8 2.66240 0.00088 0.00262 0.11207 0.11471 2.77712 D9 0.59265 0.00029 0.00408 0.11007 0.11417 0.70682 D10 -1.51250 0.00050 0.00344 0.11422 0.11770 -1.39480 D11 1.02301 -0.00079 -0.00143 -0.03175 -0.03316 0.98985 D12 -1.03611 0.00018 0.00066 -0.01809 -0.01745 -1.05356 D13 3.13753 -0.00079 -0.00024 -0.03187 -0.03211 3.10542 D14 3.13238 0.00018 -0.00054 -0.01792 -0.01846 3.11392 D15 1.07327 0.00115 0.00154 -0.00426 -0.00276 1.07051 D16 -1.03628 0.00019 0.00064 -0.01804 -0.01741 -1.05369 D17 -1.09212 -0.00074 -0.00265 -0.03096 -0.03358 -1.12570 D18 3.13195 0.00023 -0.00057 -0.01730 -0.01787 3.11408 D19 1.02240 -0.00074 -0.00146 -0.03108 -0.03253 0.98988 D20 -1.51243 0.00052 0.00345 0.11458 0.11806 -1.39437 D21 1.59492 0.00073 0.00143 0.12779 0.12919 1.72412 D22 0.59271 0.00028 0.00408 0.11037 0.11447 0.70718 D23 -2.58312 0.00049 0.00206 0.12358 0.12561 -2.45751 D24 2.66245 0.00088 0.00263 0.11242 0.11507 2.77753 D25 -0.51338 0.00110 0.00060 0.12563 0.12621 -0.38717 D26 0.04361 -0.00012 0.00258 -0.00828 -0.00574 0.03787 D27 -3.09978 -0.00041 0.00247 -0.01702 -0.01458 -3.11436 D28 -3.13292 0.00003 0.00051 0.00477 0.00532 -3.12761 D29 0.00688 -0.00026 0.00041 -0.00397 -0.00353 0.00335 Item Value Threshold Converged? Maximum Force 0.005547 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.357654 0.001800 NO RMS Displacement 0.100563 0.001200 NO Predicted change in Energy=-1.300110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784889 -0.215613 -2.129201 2 1 0 -4.363470 -0.403035 -3.100243 3 1 0 -5.855478 -0.160408 -2.075090 4 6 0 -4.026862 -0.073714 -1.064427 5 1 0 -4.482010 0.100173 -0.105038 6 6 0 -2.513452 -0.108511 -1.088200 7 1 0 -2.164882 -0.634654 -1.969136 8 1 0 -2.140625 -0.639139 -0.217237 9 6 0 -1.916922 1.326494 -1.088294 10 1 0 -2.291812 1.857982 -0.218745 11 1 0 -2.263627 1.851683 -1.970552 12 6 0 -0.403706 1.291754 -1.061037 13 1 0 0.049301 1.118495 -0.100470 14 6 0 0.356655 1.432940 -2.124278 15 1 0 -0.062504 1.619688 -3.096427 16 1 0 1.427119 1.377774 -2.067622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075008 0.000000 3 H 1.073376 1.826443 0.000000 4 C 1.314718 2.089571 2.091122 0.000000 5 H 2.070916 3.039494 2.415662 1.076022 0.000000 6 C 2.500916 2.749114 3.485080 1.513997 2.210290 7 H 2.658130 2.483313 3.722450 2.144790 3.063318 8 H 3.290458 3.648084 4.181021 2.143672 2.457897 9 C 3.418598 3.608990 4.323987 2.532390 3.008377 10 H 3.763651 4.207968 4.496625 2.730756 2.810656 11 H 3.264298 3.281660 4.118353 2.763551 3.386613 12 C 4.754776 4.765543 5.732268 3.871922 4.355039 13 H 5.409712 5.548535 6.356188 4.354960 4.644328 14 C 5.399372 5.157799 6.413406 4.754841 5.409832 15 H 5.157981 4.752865 6.145764 4.765792 5.548817 16 H 6.413401 6.145609 7.443271 5.732289 6.356242 6 7 8 9 10 6 C 0.000000 7 H 1.083686 0.000000 8 H 1.085884 1.752072 0.000000 9 C 1.554055 2.164132 2.161596 0.000000 10 H 2.161521 3.048478 2.501695 1.085881 0.000000 11 H 2.164097 2.488297 3.048514 1.083700 1.752045 12 C 2.532293 2.763591 2.730794 1.513860 2.143598 13 H 3.008132 3.386451 2.810460 2.210224 2.457975 14 C 3.418632 3.264531 3.763871 2.500749 3.290303 15 H 3.609264 3.282199 4.208399 2.749077 3.647966 16 H 4.323935 4.118499 4.496739 3.484871 4.180837 11 12 13 14 15 11 H 0.000000 12 C 2.144771 0.000000 13 H 3.063398 1.076068 0.000000 14 C 2.657979 1.314749 2.071025 0.000000 15 H 2.483215 2.089683 3.039647 1.075008 0.000000 16 H 3.722314 2.091061 2.415636 1.073381 1.826456 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 -2.698547 0.686480 0.078055 2 1 0 -2.364371 1.657989 -0.238392 3 1 0 -3.689708 0.631270 0.486330 4 6 0 -1.935557 -0.377554 -0.040943 5 1 0 -2.306054 -1.337442 0.273971 6 6 0 -0.519992 -0.352237 -0.577341 7 1 0 -0.367144 0.529164 -1.189014 8 1 0 -0.344208 -1.222708 -1.202259 9 6 0 0.520050 -0.351843 0.577389 10 1 0 0.344151 -1.221885 1.202868 11 1 0 0.367080 0.529951 1.188492 12 6 0 1.935496 -0.377556 0.041083 13 1 0 2.305886 -1.337625 -0.273561 14 6 0 2.698563 0.686427 -0.078218 15 1 0 2.364570 1.658110 0.237888 16 1 0 3.689718 0.630870 -0.486475 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0085363 1.5049789 1.4342967 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2259649577 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) = -231.691574409 A.U. after 12 cycles Convg = 0.3249D-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 -0.001078533 -0.001209978 -0.001319674 2 1 -0.000406817 0.000223008 -0.000133740 3 1 0.000004719 0.000064442 -0.000254464 4 6 0.002955102 -0.000306466 0.001412046 5 1 0.000221654 0.001280253 0.000215232 6 6 -0.001296919 -0.000398995 0.000600195 7 1 0.000226001 0.000732874 -0.000017002 8 1 -0.000274963 -0.000576580 -0.000504674 9 6 0.001204643 0.000392410 0.000615918 10 1 0.000279411 0.000582141 -0.000499454 11 1 -0.000210493 -0.000735805 -0.000011435 12 6 -0.002893151 0.000311001 0.001366359 13 1 -0.000229934 -0.001271015 0.000179621 14 6 0.001105194 0.001199508 -0.001258343 15 1 0.000397340 -0.000223965 -0.000122512 16 1 -0.000003256 -0.000062832 -0.000268075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955102 RMS 0.000918472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002336445 RMS 0.000607801 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.09D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00161 0.00237 0.00238 0.01255 0.01323 Eigenvalues --- 0.02681 0.02682 0.02698 0.02753 0.04099 Eigenvalues --- 0.04102 0.05377 0.05458 0.08938 0.09151 Eigenvalues --- 0.12476 0.12609 0.15745 0.15997 0.16000 Eigenvalues --- 0.16000 0.16023 0.16025 0.20599 0.21954 Eigenvalues --- 0.22001 0.22423 0.27176 0.28519 0.28938 Eigenvalues --- 0.37104 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.37434 Eigenvalues --- 0.53930 0.629221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.46698511D-04. Quartic linear search produced a step of 0.96409. Iteration 1 RMS(Cart)= 0.15005506 RMS(Int)= 0.02347278 Iteration 2 RMS(Cart)= 0.03991611 RMS(Int)= 0.00082808 Iteration 3 RMS(Cart)= 0.00108580 RMS(Int)= 0.00003885 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00003885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03147 -0.00008 0.00329 -0.00275 0.00054 2.03202 R2 2.02839 -0.00001 0.00078 -0.00039 0.00039 2.02877 R3 2.48446 0.00234 0.00181 0.00162 0.00342 2.48788 R4 2.03339 0.00031 0.00416 -0.00159 0.00257 2.03596 R5 2.86104 -0.00170 -0.01592 0.00084 -0.01508 2.84596 R6 2.04787 -0.00027 0.00463 -0.00390 0.00073 2.04860 R7 2.05202 -0.00022 0.00316 -0.00211 0.00105 2.05307 R8 2.93674 0.00004 -0.00215 0.00369 0.00154 2.93828 R9 2.05202 -0.00021 0.00323 -0.00214 0.00109 2.05310 R10 2.04790 -0.00028 0.00455 -0.00388 0.00067 2.04857 R11 2.86078 -0.00162 -0.01500 0.00045 -0.01455 2.84623 R12 2.03347 0.00027 0.00390 -0.00153 0.00237 2.03585 R13 2.48452 0.00230 0.00197 0.00135 0.00332 2.48783 R14 2.03147 -0.00008 0.00313 -0.00263 0.00050 2.03197 R15 2.02840 -0.00001 0.00091 -0.00051 0.00040 2.02880 A1 2.03253 -0.00045 -0.02121 0.01072 -0.01054 2.02199 A2 2.12275 0.00041 0.01266 -0.00537 0.00724 2.13000 A3 2.12786 0.00004 0.00851 -0.00513 0.00332 2.13118 A4 2.08939 0.00000 0.00334 -0.00265 0.00058 2.08997 A5 2.16657 0.00072 0.01697 -0.00523 0.01163 2.17820 A6 2.02700 -0.00073 -0.02004 0.00714 -0.01301 2.01398 A7 1.92352 0.00050 0.01475 -0.00490 0.00986 1.93337 A8 1.91967 -0.00018 0.00308 -0.00710 -0.00403 1.91565 A9 1.94173 -0.00045 -0.00191 -0.00029 -0.00220 1.93953 A10 1.88003 -0.00011 -0.00842 0.00534 -0.00313 1.87690 A11 1.90160 -0.00014 -0.00458 0.00190 -0.00271 1.89889 A12 1.89598 0.00040 -0.00335 0.00544 0.00208 1.89805 A13 1.89588 0.00040 -0.00380 0.00598 0.00216 1.89804 A14 1.90154 -0.00014 -0.00458 0.00195 -0.00265 1.89888 A15 1.94174 -0.00045 -0.00184 -0.00034 -0.00218 1.93957 A16 1.87997 -0.00011 -0.00868 0.00562 -0.00311 1.87686 A17 1.91974 -0.00018 0.00377 -0.00774 -0.00398 1.91577 A18 1.92364 0.00049 0.01468 -0.00505 0.00964 1.93328 A19 2.02703 -0.00073 -0.02020 0.00725 -0.01306 2.01397 A20 2.16646 0.00076 0.01645 -0.00484 0.01150 2.17796 A21 2.08946 -0.00003 0.00401 -0.00314 0.00076 2.09023 A22 2.12290 0.00038 0.01216 -0.00521 0.00690 2.12980 A23 2.12769 0.00007 0.00908 -0.00535 0.00368 2.13137 A24 2.03254 -0.00045 -0.02128 0.01078 -0.01055 2.02200 D1 -3.12757 -0.00030 0.00519 -0.03022 -0.02504 3.13057 D2 0.03784 -0.00009 -0.00573 0.00795 0.00223 0.04007 D3 0.00339 -0.00001 -0.00334 -0.00450 -0.00784 -0.00445 D4 -3.11437 0.00020 -0.01426 0.03368 0.01943 -3.09495 D5 -0.38753 0.00051 0.12157 0.10961 0.23119 -0.15634 D6 -2.45782 0.00045 0.12105 0.11044 0.23149 -2.22633 D7 1.72374 0.00037 0.12445 0.10851 0.23297 1.95671 D8 2.77712 0.00071 0.11059 0.14666 0.25724 3.03436 D9 0.70682 0.00065 0.11007 0.14748 0.25754 0.96436 D10 -1.39480 0.00056 0.11347 0.14556 0.25902 -1.13578 D11 0.98985 -0.00014 -0.03197 0.00216 -0.02979 0.96006 D12 -1.05356 -0.00015 -0.01683 -0.00897 -0.02581 -1.07937 D13 3.10542 -0.00038 -0.03095 -0.00374 -0.03468 3.07074 D14 3.11392 0.00010 -0.01780 -0.00288 -0.02069 3.09323 D15 1.07051 0.00008 -0.00266 -0.01401 -0.01670 1.05381 D16 -1.05369 -0.00015 -0.01678 -0.00878 -0.02558 -1.07927 D17 -1.12570 0.00011 -0.03237 0.00758 -0.02477 -1.15046 D18 3.11408 0.00009 -0.01723 -0.00354 -0.02078 3.09330 D19 0.98988 -0.00013 -0.03136 0.00169 -0.02966 0.96022 D20 -1.39437 0.00056 0.11382 0.14470 0.25852 -1.13585 D21 1.72412 0.00037 0.12455 0.10806 0.23263 1.95675 D22 0.70718 0.00065 0.11036 0.14684 0.25719 0.96437 D23 -2.45751 0.00045 0.12110 0.11020 0.23130 -2.22621 D24 2.77753 0.00071 0.11094 0.14587 0.25681 3.03434 D25 -0.38717 0.00051 0.12168 0.10923 0.23092 -0.15625 D26 0.03787 -0.00009 -0.00553 0.00770 0.00217 0.04004 D27 -3.11436 0.00020 -0.01406 0.03342 0.01937 -3.09499 D28 -3.12761 -0.00030 0.00512 -0.03005 -0.02493 3.13064 D29 0.00335 -0.00001 -0.00340 -0.00433 -0.00773 -0.00438 Item Value Threshold Converged? Maximum Force 0.002336 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.671092 0.001800 NO RMS Displacement 0.184692 0.001200 NO Predicted change in Energy=-1.151537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.852228 -0.338452 -2.067561 2 1 0 -4.485979 -0.758161 -2.987326 3 1 0 -5.916129 -0.210190 -2.002448 4 6 0 -4.044793 0.003401 -1.085505 5 1 0 -4.450958 0.430364 -0.183571 6 6 0 -2.542832 -0.096057 -1.133488 7 1 0 -2.221016 -0.630760 -2.019906 8 1 0 -2.183528 -0.648229 -0.269568 9 6 0 -1.887515 1.313975 -1.133364 10 1 0 -2.248949 1.866974 -0.270841 11 1 0 -2.207209 1.847832 -2.021039 12 6 0 -0.385521 1.214609 -1.081828 13 1 0 0.018548 0.788556 -0.178594 14 6 0 0.423901 1.555726 -2.062472 15 1 0 0.059324 1.974557 -2.983274 16 1 0 1.487717 1.427763 -1.995210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075296 0.000000 3 H 1.073581 1.820876 0.000000 4 C 1.316529 2.095602 2.094828 0.000000 5 H 2.074009 3.045466 2.421849 1.077382 0.000000 6 C 2.502910 2.766029 3.485291 1.506015 2.195543 7 H 2.647828 2.466210 3.719012 2.145094 3.077459 8 H 3.232754 3.563646 4.138486 2.134170 2.512369 9 C 3.520336 3.805646 4.394101 2.524627 2.872997 10 H 3.856056 4.390322 4.556456 2.713234 2.630648 11 H 3.431928 3.594120 4.241685 2.766562 3.227989 12 C 4.830646 4.933204 5.784914 3.854518 4.236707 13 H 5.344418 5.529202 6.288429 4.236708 4.483839 14 C 5.605843 5.506028 6.581645 4.830466 5.344245 15 H 5.505623 5.303541 6.437483 4.932622 5.528608 16 H 6.581767 6.437981 7.582868 5.784898 6.288458 6 7 8 9 10 6 C 0.000000 7 H 1.084071 0.000000 8 H 1.086440 1.750826 0.000000 9 C 1.554873 2.163140 2.164257 0.000000 10 H 2.164259 3.049374 2.516053 1.086456 0.000000 11 H 2.163121 2.478631 3.049349 1.084055 1.750800 12 C 2.524778 2.766662 2.713441 1.506160 2.134395 13 H 2.873156 3.228085 2.630925 2.195615 2.512575 14 C 3.520355 3.431926 3.856242 2.502864 3.232791 15 H 3.805307 3.593843 4.390170 2.765632 3.563283 16 H 4.394305 4.241795 4.556931 3.485387 4.138723 11 12 13 14 15 11 H 0.000000 12 C 2.145142 0.000000 13 H 3.077444 1.077323 0.000000 14 C 2.647599 1.316505 2.074092 0.000000 15 H 2.465588 2.095448 3.045405 1.075273 0.000000 16 H 3.718818 2.094928 2.422218 1.073594 1.820868 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 -2.802904 0.623757 0.015091 2 1 0 -2.603650 1.544059 -0.504143 3 1 0 -3.758229 0.557443 0.500408 4 6 0 -1.926303 -0.357531 0.058621 5 1 0 -2.160580 -1.260048 0.598371 6 6 0 -0.549592 -0.307878 -0.549888 7 1 0 -0.431485 0.579066 -1.161926 8 1 0 -0.400668 -1.171224 -1.192388 9 6 0 0.549567 -0.307753 0.549875 10 1 0 0.400499 -1.170851 1.192703 11 1 0 0.431547 0.579398 1.161602 12 6 0 1.926432 -0.357618 -0.058626 13 1 0 2.160696 -1.260271 -0.598036 14 6 0 2.802858 0.623795 -0.015129 15 1 0 2.603198 1.544061 0.503965 16 1 0 3.758327 0.557735 -0.500226 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2037325 1.4366821 1.3889412 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 213.5528022691 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) = -231.692474067 A.U. after 12 cycles Convg = 0.5758D-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 -0.000301434 -0.000140237 -0.000742465 2 1 0.000641420 0.000182267 0.000679875 3 1 0.000086343 -0.000409133 0.001031654 4 6 -0.001542946 0.001954056 -0.001583128 5 1 -0.000223713 -0.000691712 -0.000099007 6 6 0.002108996 -0.000497044 0.000345249 7 1 -0.000745347 0.000175447 0.000063607 8 1 0.000119850 -0.000015009 0.000304645 9 6 -0.002051583 0.000489453 0.000354382 10 1 -0.000100366 0.000007959 0.000299949 11 1 0.000740404 -0.000171383 0.000055844 12 6 0.001424823 -0.001930060 -0.001582594 13 1 0.000251197 0.000673753 -0.000074804 14 6 0.000329094 0.000139425 -0.000751389 15 1 -0.000635372 -0.000174523 0.000656247 16 1 -0.000101367 0.000406742 0.001041934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108996 RMS 0.000846798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001373124 RMS 0.000502523 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 7.81D-01 RLast= 8.55D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00242 0.01265 0.01545 Eigenvalues --- 0.02681 0.02681 0.02695 0.02942 0.04106 Eigenvalues --- 0.04126 0.05380 0.05464 0.08918 0.09134 Eigenvalues --- 0.12600 0.12652 0.15908 0.15988 0.16000 Eigenvalues --- 0.16000 0.16019 0.16243 0.20563 0.21943 Eigenvalues --- 0.22003 0.22472 0.27558 0.28519 0.28944 Eigenvalues --- 0.37104 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37313 0.37458 Eigenvalues --- 0.53930 0.632621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16719591D-04. Quartic linear search produced a step of -0.05088. Iteration 1 RMS(Cart)= 0.04131454 RMS(Int)= 0.00080683 Iteration 2 RMS(Cart)= 0.00158086 RMS(Int)= 0.00009656 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00009656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 -0.00043 -0.00003 -0.00117 -0.00120 2.03082 R2 2.02877 -0.00007 -0.00002 -0.00013 -0.00015 2.02863 R3 2.48788 -0.00089 -0.00017 -0.00165 -0.00183 2.48605 R4 2.03596 -0.00027 -0.00013 -0.00048 -0.00061 2.03534 R5 2.84596 0.00137 0.00077 0.00278 0.00354 2.84950 R6 2.04860 -0.00036 -0.00004 -0.00093 -0.00097 2.04763 R7 2.05307 0.00029 -0.00005 0.00088 0.00082 2.05390 R8 2.93828 -0.00057 -0.00008 -0.00120 -0.00128 2.93700 R9 2.05310 0.00028 -0.00006 0.00084 0.00079 2.05389 R10 2.04857 -0.00035 -0.00003 -0.00091 -0.00094 2.04763 R11 2.84623 0.00130 0.00074 0.00255 0.00329 2.84952 R12 2.03585 -0.00023 -0.00012 -0.00040 -0.00052 2.03532 R13 2.48783 -0.00086 -0.00017 -0.00163 -0.00180 2.48604 R14 2.03197 -0.00041 -0.00003 -0.00111 -0.00114 2.03083 R15 2.02880 -0.00008 -0.00002 -0.00016 -0.00018 2.02862 A1 2.02199 0.00112 0.00054 0.00584 0.00632 2.02831 A2 2.13000 -0.00060 -0.00037 -0.00303 -0.00345 2.12654 A3 2.13118 -0.00051 -0.00017 -0.00271 -0.00293 2.12825 A4 2.08997 -0.00028 -0.00003 -0.00101 -0.00136 2.08861 A5 2.17820 -0.00007 -0.00059 0.00141 0.00050 2.17870 A6 2.01398 0.00037 0.00066 0.00155 0.00189 2.01588 A7 1.93337 -0.00067 -0.00050 -0.00590 -0.00640 1.92697 A8 1.91565 0.00012 0.00020 0.00113 0.00133 1.91698 A9 1.93953 0.00036 0.00011 0.00114 0.00125 1.94078 A10 1.87690 0.00019 0.00016 0.00203 0.00219 1.87909 A11 1.89889 0.00026 0.00014 0.00127 0.00141 1.90030 A12 1.89805 -0.00026 -0.00011 0.00046 0.00035 1.89840 A13 1.89804 -0.00025 -0.00011 0.00054 0.00042 1.89846 A14 1.89888 0.00026 0.00014 0.00131 0.00145 1.90033 A15 1.93957 0.00035 0.00011 0.00110 0.00121 1.94078 A16 1.87686 0.00019 0.00016 0.00212 0.00227 1.87913 A17 1.91577 0.00011 0.00020 0.00094 0.00114 1.91690 A18 1.93328 -0.00066 -0.00049 -0.00587 -0.00636 1.92692 A19 2.01397 0.00037 0.00066 0.00157 0.00191 2.01588 A20 2.17796 -0.00003 -0.00059 0.00151 0.00061 2.17858 A21 2.09023 -0.00031 -0.00004 -0.00115 -0.00150 2.08872 A22 2.12980 -0.00058 -0.00035 -0.00288 -0.00328 2.12652 A23 2.13137 -0.00054 -0.00019 -0.00285 -0.00309 2.12828 A24 2.02200 0.00111 0.00054 0.00583 0.00631 2.02831 D1 3.13057 0.00042 0.00127 0.02386 0.02511 -3.12750 D2 0.04007 -0.00035 -0.00011 -0.02441 -0.02450 0.01558 D3 -0.00445 -0.00027 0.00040 0.00369 0.00406 -0.00039 D4 -3.09495 -0.00105 -0.00099 -0.04458 -0.04555 -3.14050 D5 -0.15634 0.00034 -0.01176 0.07935 0.06760 -0.08873 D6 -2.22633 0.00044 -0.01178 0.07977 0.06801 -2.15833 D7 1.95671 0.00046 -0.01185 0.07772 0.06588 2.02259 D8 3.03436 -0.00039 -0.01309 0.03303 0.01993 3.05429 D9 0.96436 -0.00029 -0.01310 0.03345 0.02033 0.98469 D10 -1.13578 -0.00027 -0.01318 0.03140 0.01821 -1.11757 D11 0.96006 0.00027 0.00152 0.01330 0.01482 0.97487 D12 -1.07937 0.00003 0.00131 0.00975 0.01107 -1.06830 D13 3.07074 0.00046 0.00176 0.01550 0.01727 3.08801 D14 3.09323 -0.00016 0.00105 0.00750 0.00855 3.10179 D15 1.05381 -0.00040 0.00085 0.00396 0.00480 1.05861 D16 -1.07927 0.00003 0.00130 0.00970 0.01101 -1.06826 D17 -1.15046 0.00006 0.00126 0.01088 0.01215 -1.13832 D18 3.09330 -0.00017 0.00106 0.00734 0.00839 3.10169 D19 0.96022 0.00025 0.00151 0.01309 0.01460 0.97481 D20 -1.13585 -0.00027 -0.01315 0.03142 0.01825 -1.11760 D21 1.95675 0.00046 -0.01184 0.07758 0.06576 2.02250 D22 0.96437 -0.00029 -0.01309 0.03341 0.02031 0.98468 D23 -2.22621 0.00044 -0.01177 0.07957 0.06782 -2.15840 D24 3.03434 -0.00039 -0.01307 0.03299 0.01991 3.05425 D25 -0.15625 0.00033 -0.01175 0.07915 0.06742 -0.08883 D26 0.04004 -0.00035 -0.00011 -0.02437 -0.02446 0.01558 D27 -3.09499 -0.00105 -0.00099 -0.04451 -0.04547 -3.14046 D28 3.13064 0.00042 0.00127 0.02374 0.02499 -3.12755 D29 -0.00438 -0.00027 0.00039 0.00360 0.00397 -0.00041 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.128587 0.001800 NO RMS Displacement 0.041315 0.001200 NO Predicted change in Energy=-1.660730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.868693 -0.358495 -2.060098 2 1 0 -4.502405 -0.826206 -2.955633 3 1 0 -5.933573 -0.244634 -1.986082 4 6 0 -4.058212 0.037211 -1.102370 5 1 0 -4.464280 0.490350 -0.213648 6 6 0 -2.556068 -0.089317 -1.138279 7 1 0 -2.243636 -0.631872 -2.022654 8 1 0 -2.212069 -0.646537 -0.270830 9 6 0 -1.874276 1.307349 -1.138094 10 1 0 -2.220154 1.865326 -0.271883 11 1 0 -2.184653 1.849169 -2.023641 12 6 0 -0.372207 1.180849 -1.098677 13 1 0 0.031850 0.728491 -0.208654 14 6 0 0.440303 1.575706 -2.055023 15 1 0 0.075885 2.042575 -2.951766 16 1 0 1.505022 1.461946 -1.978664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073505 1.823869 0.000000 4 C 1.315563 2.092219 2.092215 0.000000 5 H 2.072068 3.041916 2.416722 1.077058 0.000000 6 C 2.504085 2.762970 3.485747 1.507890 2.198233 7 H 2.639519 2.451581 3.710381 2.141794 3.076223 8 H 3.215914 3.533565 4.117427 2.137104 2.523537 9 C 3.548474 3.842208 4.427825 2.526679 2.868835 10 H 3.893308 4.433455 4.602161 2.722162 2.632499 11 H 3.475511 3.660357 4.294161 2.764445 3.212345 12 C 4.848948 4.953291 5.809327 3.859347 4.243246 13 H 5.350206 5.524711 6.300197 4.243253 4.502435 14 C 5.650363 5.568720 6.629079 4.848830 5.350103 15 H 5.568578 5.402838 6.502111 4.953030 5.524472 16 H 6.629093 6.502252 7.631852 5.809245 6.300147 6 7 8 9 10 6 C 0.000000 7 H 1.083558 0.000000 8 H 1.086875 1.752170 0.000000 9 C 1.554194 2.163204 2.164237 0.000000 10 H 2.164280 3.049876 2.511876 1.086873 0.000000 11 H 2.163225 2.481742 3.049860 1.083557 1.752192 12 C 2.526686 2.764405 2.722088 1.507901 2.137056 13 H 2.868855 3.212322 2.632440 2.198238 2.523473 14 C 3.548375 3.475338 3.893172 2.504007 3.215821 15 H 3.841989 3.660067 4.433224 2.762804 3.533410 16 H 4.427767 4.294001 4.602083 3.485700 4.117372 11 12 13 14 15 11 H 0.000000 12 C 2.141768 0.000000 13 H 3.076196 1.077047 0.000000 14 C 2.639349 1.315554 2.072121 0.000000 15 H 2.451296 2.092199 3.041943 1.074670 0.000000 16 H 3.710211 2.092219 2.416842 1.073498 1.823867 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 2.825219 0.613216 -0.001324 2 1 0 2.642239 1.509368 0.562887 3 1 0 3.786501 0.537952 -0.473217 4 6 0 1.927335 -0.343773 -0.094502 5 1 0 2.152686 -1.233151 -0.658663 6 6 0 0.559583 -0.306118 0.539194 7 1 0 0.452839 0.578847 1.155264 8 1 0 0.426623 -1.172934 1.181260 9 6 0 -0.559620 -0.306149 -0.539186 10 1 0 -0.426725 -1.172994 -1.181222 11 1 0 -0.452950 0.578809 -1.155275 12 6 0 -1.927380 -0.343820 0.094518 13 1 0 -2.152721 -1.233188 0.658677 14 6 0 -2.825143 0.613266 0.001304 15 1 0 -2.642006 1.509393 -0.562907 16 1 0 -3.786445 0.538156 0.473167 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4933873 1.4196901 1.3765901 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 213.3037965883 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) = -231.692563342 A.U. after 13 cycles Convg = 0.2237D-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 -0.000573121 -0.000889271 -0.000558490 2 1 0.000156112 0.000394707 -0.000123587 3 1 0.000128674 0.000463620 -0.000003488 4 6 -0.000232872 -0.001499604 0.001427438 5 1 0.000039488 0.000586722 -0.000259569 6 6 0.000562218 0.001579517 -0.000543969 7 1 -0.000147976 -0.000100635 -0.000051169 8 1 -0.000401532 0.000089616 0.000114184 9 6 -0.000548160 -0.001576043 -0.000536414 10 1 0.000388703 -0.000091557 0.000113633 11 1 0.000142535 0.000100794 -0.000048501 12 6 0.000203565 0.001497908 0.001412080 13 1 -0.000029055 -0.000586125 -0.000256454 14 6 0.000587313 0.000889058 -0.000564548 15 1 -0.000152843 -0.000395411 -0.000119422 16 1 -0.000123046 -0.000463295 -0.000001723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579517 RMS 0.000641940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000943692 RMS 0.000319979 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 5.38D-01 RLast= 1.94D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00194 0.00237 0.00241 0.01260 0.01807 Eigenvalues --- 0.02626 0.02681 0.02682 0.03663 0.04105 Eigenvalues --- 0.04372 0.05376 0.05444 0.08932 0.09144 Eigenvalues --- 0.12520 0.12605 0.15359 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20591 0.21950 Eigenvalues --- 0.22000 0.22611 0.27018 0.28519 0.28920 Eigenvalues --- 0.37104 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37313 0.37400 Eigenvalues --- 0.53930 0.637131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.35359321D-05. Quartic linear search produced a step of -0.30724. Iteration 1 RMS(Cart)= 0.01139543 RMS(Int)= 0.00007515 Iteration 2 RMS(Cart)= 0.00010802 RMS(Int)= 0.00001946 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00002 0.00037 -0.00042 -0.00005 2.03077 R2 2.02863 -0.00008 0.00004 -0.00025 -0.00020 2.02843 R3 2.48605 0.00069 0.00056 0.00069 0.00125 2.48730 R4 2.03534 0.00002 0.00019 -0.00025 -0.00006 2.03529 R5 2.84950 0.00041 -0.00109 0.00315 0.00206 2.85156 R6 2.04763 0.00005 0.00030 -0.00027 0.00003 2.04766 R7 2.05390 -0.00008 -0.00025 0.00006 -0.00019 2.05371 R8 2.93700 -0.00036 0.00039 -0.00201 -0.00162 2.93538 R9 2.05389 -0.00008 -0.00024 0.00005 -0.00019 2.05370 R10 2.04763 0.00005 0.00029 -0.00026 0.00003 2.04766 R11 2.84952 0.00042 -0.00101 0.00308 0.00207 2.85159 R12 2.03532 0.00002 0.00016 -0.00020 -0.00004 2.03528 R13 2.48604 0.00070 0.00055 0.00074 0.00129 2.48733 R14 2.03083 -0.00002 0.00035 -0.00041 -0.00006 2.03077 R15 2.02862 -0.00007 0.00006 -0.00024 -0.00019 2.02843 A1 2.02831 0.00023 -0.00194 0.00360 0.00165 2.02996 A2 2.12654 -0.00004 0.00106 -0.00153 -0.00048 2.12607 A3 2.12825 -0.00018 0.00090 -0.00198 -0.00109 2.12716 A4 2.08861 0.00008 0.00042 -0.00027 0.00021 2.08882 A5 2.17870 -0.00016 -0.00015 -0.00083 -0.00092 2.17778 A6 2.01588 0.00008 -0.00058 0.00110 0.00058 2.01646 A7 1.92697 -0.00034 0.00197 -0.00336 -0.00140 1.92557 A8 1.91698 -0.00055 -0.00041 -0.00228 -0.00269 1.91429 A9 1.94078 0.00094 -0.00038 0.00332 0.00293 1.94371 A10 1.87909 0.00020 -0.00067 0.00130 0.00063 1.87972 A11 1.90030 -0.00013 -0.00043 0.00159 0.00115 1.90145 A12 1.89840 -0.00014 -0.00011 -0.00056 -0.00066 1.89774 A13 1.89846 -0.00015 -0.00013 -0.00062 -0.00075 1.89771 A14 1.90033 -0.00013 -0.00044 0.00158 0.00114 1.90147 A15 1.94078 0.00094 -0.00037 0.00330 0.00293 1.94371 A16 1.87913 0.00020 -0.00070 0.00128 0.00058 1.87971 A17 1.91690 -0.00054 -0.00035 -0.00225 -0.00260 1.91431 A18 1.92692 -0.00033 0.00195 -0.00330 -0.00135 1.92557 A19 2.01588 0.00007 -0.00059 0.00110 0.00057 2.01646 A20 2.17858 -0.00013 -0.00019 -0.00068 -0.00080 2.17777 A21 2.08872 0.00006 0.00046 -0.00042 0.00010 2.08883 A22 2.12652 -0.00004 0.00101 -0.00146 -0.00046 2.12606 A23 2.12828 -0.00018 0.00095 -0.00205 -0.00110 2.12718 A24 2.02831 0.00023 -0.00194 0.00359 0.00164 2.02995 D1 -3.12750 -0.00061 -0.00772 -0.00886 -0.01657 3.13912 D2 0.01558 -0.00012 0.00753 -0.00766 -0.00014 0.01544 D3 -0.00039 0.00012 -0.00125 -0.00159 -0.00283 -0.00322 D4 -3.14050 0.00061 0.01399 -0.00039 0.01360 -3.12690 D5 -0.08873 -0.00043 -0.02077 0.00170 -0.01908 -0.10781 D6 -2.15833 -0.00012 -0.02089 0.00357 -0.01733 -2.17566 D7 2.02259 -0.00019 -0.02024 0.00364 -0.01661 2.00599 D8 3.05429 0.00005 -0.00612 0.00286 -0.00326 3.05103 D9 0.98469 0.00035 -0.00625 0.00473 -0.00151 0.98318 D10 -1.11757 0.00028 -0.00559 0.00480 -0.00079 -1.11836 D11 0.97487 0.00000 -0.00455 0.00829 0.00373 0.97861 D12 -1.06830 -0.00008 -0.00340 0.00622 0.00282 -1.06548 D13 3.08801 -0.00018 -0.00531 0.00716 0.00186 3.08986 D14 3.10179 0.00010 -0.00263 0.00728 0.00465 3.10644 D15 1.05861 0.00002 -0.00148 0.00521 0.00374 1.06235 D16 -1.06826 -0.00008 -0.00338 0.00616 0.00278 -1.06549 D17 -1.13832 0.00018 -0.00373 0.00940 0.00567 -1.13265 D18 3.10169 0.00010 -0.00258 0.00734 0.00476 3.10645 D19 0.97481 0.00000 -0.00448 0.00828 0.00379 0.97861 D20 -1.11760 0.00028 -0.00561 0.00487 -0.00073 -1.11833 D21 2.02250 -0.00019 -0.02020 0.00371 -0.01650 2.00600 D22 0.98468 0.00035 -0.00624 0.00474 -0.00150 0.98319 D23 -2.15840 -0.00012 -0.02084 0.00357 -0.01727 -2.17567 D24 3.05425 0.00005 -0.00612 0.00290 -0.00320 3.05104 D25 -0.08883 -0.00042 -0.02071 0.00174 -0.01898 -0.10781 D26 0.01558 -0.00012 0.00751 -0.00764 -0.00013 0.01545 D27 -3.14046 0.00061 0.01397 -0.00041 0.01355 -3.12691 D28 -3.12755 -0.00060 -0.00768 -0.00885 -0.01651 3.13912 D29 -0.00041 0.00012 -0.00122 -0.00162 -0.00284 -0.00324 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.035652 0.001800 NO RMS Displacement 0.011380 0.001200 NO Predicted change in Energy=-3.859368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.863855 -0.356329 -2.065177 2 1 0 -4.491829 -0.807340 -2.966860 3 1 0 -5.928495 -0.237839 -1.996725 4 6 0 -4.058036 0.028515 -1.098225 5 1 0 -4.467965 0.478947 -0.209937 6 6 0 -2.554098 -0.089812 -1.132849 7 1 0 -2.239511 -0.633269 -2.015925 8 1 0 -2.210497 -0.644424 -0.263698 9 6 0 -1.876299 1.307844 -1.132708 10 1 0 -2.221845 1.863193 -0.264802 11 1 0 -2.188924 1.850541 -2.016947 12 6 0 -0.372427 1.189540 -1.094644 13 1 0 0.035521 0.739856 -0.205067 14 6 0 0.435545 1.573553 -2.060148 15 1 0 0.065513 2.023800 -2.963034 16 1 0 1.500034 1.455134 -1.989249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074638 0.000000 3 H 1.073398 1.824693 0.000000 4 C 1.316224 2.092517 2.092096 0.000000 5 H 2.072759 3.042323 2.416515 1.077027 0.000000 6 C 2.505044 2.762833 3.486367 1.508983 2.199577 7 H 2.639376 2.451024 3.710167 2.141767 3.076463 8 H 3.220036 3.540918 4.122160 2.136043 2.522105 9 C 3.544638 3.831333 4.422212 2.529397 2.873205 10 H 3.892023 4.425572 4.599255 2.726212 2.638977 11 H 3.468121 3.642807 4.283239 2.767203 3.215678 12 C 4.848152 4.945927 5.806984 3.864157 4.249833 13 H 5.354019 5.524329 6.303604 4.249817 4.511040 14 C 5.639868 5.547053 6.617112 4.848166 5.354050 15 H 5.547057 5.365141 6.478959 4.945941 5.524359 16 H 6.617118 6.478961 7.619007 5.807005 6.303642 6 7 8 9 10 6 C 0.000000 7 H 1.083574 0.000000 8 H 1.086775 1.752502 0.000000 9 C 1.553337 2.163311 2.162919 0.000000 10 H 2.162897 3.049436 2.507643 1.086773 0.000000 11 H 2.163320 2.484325 3.049459 1.083573 1.752499 12 C 2.529405 2.767199 2.726243 1.508999 2.136070 13 H 2.873196 3.215656 2.638990 2.199588 2.522134 14 C 3.544663 3.468132 3.892069 2.505069 3.220075 15 H 3.831357 3.642824 4.425614 2.762846 3.540940 16 H 4.422247 4.283262 4.599317 3.486400 4.122210 11 12 13 14 15 11 H 0.000000 12 C 2.141781 0.000000 13 H 3.076472 1.077026 0.000000 14 C 2.639399 1.316238 2.072775 0.000000 15 H 2.451038 2.092525 3.042333 1.074639 0.000000 16 H 3.710192 2.092120 2.416552 1.073399 1.824688 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 -2.819925 0.619301 0.002747 2 1 0 -2.626027 1.521588 -0.547826 3 1 0 -3.779223 0.549624 0.479271 4 6 0 -1.930119 -0.346925 0.086997 5 1 0 -2.159829 -1.235858 0.650041 6 6 0 -0.558103 -0.310590 -0.540125 7 1 0 -0.449859 0.573065 -1.157838 8 1 0 -0.424876 -1.179124 -1.179639 9 6 0 0.558091 -0.310581 0.540136 10 1 0 0.424835 -1.179106 1.179654 11 1 0 0.449858 0.573079 1.157843 12 6 0 1.930118 -0.346935 -0.086998 13 1 0 2.159807 -1.235868 -0.650047 14 6 0 2.819941 0.619296 -0.002758 15 1 0 2.626049 1.521580 0.547821 16 1 0 3.779246 0.549623 -0.479273 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3782514 1.4227773 1.3777038 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 213.2747784100 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) = -231.692600764 A.U. after 13 cycles Convg = 0.2219D-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 0.000154587 0.000171812 -0.000078608 2 1 0.000012662 -0.000096677 0.000086522 3 1 0.000019614 0.000015863 0.000047412 4 6 -0.000019830 -0.000151306 0.000070591 5 1 0.000007375 -0.000008111 0.000017702 6 6 0.000207822 0.000425773 -0.000171722 7 1 -0.000037482 -0.000060592 -0.000009270 8 1 -0.000105021 -0.000078245 0.000034755 9 6 -0.000200554 -0.000429233 -0.000168118 10 1 0.000108502 0.000081288 0.000035971 11 1 0.000037233 0.000059308 -0.000010048 12 6 0.000022636 0.000156825 0.000057788 13 1 -0.000006489 0.000008691 0.000018122 14 6 -0.000166485 -0.000174188 -0.000066656 15 1 -0.000013275 0.000096439 0.000086361 16 1 -0.000021294 -0.000017646 0.000049196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429233 RMS 0.000127032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301220 RMS 0.000078380 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 9.70D-01 RLast= 5.51D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00194 0.00237 0.00245 0.01260 0.01759 Eigenvalues --- 0.02681 0.02681 0.02815 0.03905 0.04089 Eigenvalues --- 0.04295 0.05371 0.05421 0.08549 0.08962 Eigenvalues --- 0.12623 0.12633 0.14906 0.15937 0.15999 Eigenvalues --- 0.16000 0.16000 0.16035 0.20419 0.21955 Eigenvalues --- 0.22001 0.22777 0.27560 0.28522 0.29447 Eigenvalues --- 0.37106 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37314 0.37399 Eigenvalues --- 0.53931 0.642311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.76407961D-06. Quartic linear search produced a step of -0.02976. Iteration 1 RMS(Cart)= 0.00375866 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 -0.00003 0.00000 -0.00008 -0.00008 2.03069 R2 2.02843 -0.00001 0.00001 -0.00006 -0.00006 2.02837 R3 2.48730 -0.00018 -0.00004 -0.00014 -0.00017 2.48713 R4 2.03529 0.00001 0.00000 0.00002 0.00003 2.03531 R5 2.85156 -0.00018 -0.00006 -0.00038 -0.00044 2.85113 R6 2.04766 0.00003 0.00000 0.00006 0.00006 2.04772 R7 2.05371 0.00003 0.00001 0.00008 0.00009 2.05379 R8 2.93538 -0.00030 0.00005 -0.00125 -0.00120 2.93418 R9 2.05370 0.00004 0.00001 0.00008 0.00009 2.05379 R10 2.04766 0.00003 0.00000 0.00006 0.00006 2.04772 R11 2.85159 -0.00019 -0.00006 -0.00041 -0.00047 2.85113 R12 2.03528 0.00001 0.00000 0.00003 0.00003 2.03531 R13 2.48733 -0.00020 -0.00004 -0.00017 -0.00021 2.48712 R14 2.03077 -0.00003 0.00000 -0.00009 -0.00008 2.03069 R15 2.02843 -0.00002 0.00001 -0.00006 -0.00006 2.02837 A1 2.02996 0.00006 -0.00005 0.00054 0.00049 2.03045 A2 2.12607 -0.00001 0.00001 -0.00011 -0.00010 2.12597 A3 2.12716 -0.00005 0.00003 -0.00043 -0.00040 2.12676 A4 2.08882 0.00007 -0.00001 0.00034 0.00034 2.08916 A5 2.17778 -0.00012 0.00003 -0.00054 -0.00051 2.17727 A6 2.01646 0.00004 -0.00002 0.00016 0.00015 2.01661 A7 1.92557 0.00000 0.00004 -0.00018 -0.00014 1.92544 A8 1.91429 -0.00009 0.00008 -0.00146 -0.00138 1.91290 A9 1.94371 -0.00004 -0.00009 0.00011 0.00002 1.94373 A10 1.87972 -0.00002 -0.00002 0.00005 0.00003 1.87974 A11 1.90145 0.00006 -0.00003 0.00099 0.00096 1.90241 A12 1.89774 0.00009 0.00002 0.00052 0.00054 1.89828 A13 1.89771 0.00009 0.00002 0.00055 0.00057 1.89828 A14 1.90147 0.00006 -0.00003 0.00097 0.00094 1.90241 A15 1.94371 -0.00004 -0.00009 0.00011 0.00002 1.94373 A16 1.87971 -0.00002 -0.00002 0.00005 0.00003 1.87974 A17 1.91431 -0.00009 0.00008 -0.00148 -0.00140 1.91291 A18 1.92557 0.00000 0.00004 -0.00018 -0.00014 1.92544 A19 2.01646 0.00005 -0.00002 0.00017 0.00015 2.01661 A20 2.17777 -0.00012 0.00002 -0.00053 -0.00050 2.17727 A21 2.08883 0.00007 0.00000 0.00033 0.00032 2.08915 A22 2.12606 -0.00001 0.00001 -0.00010 -0.00009 2.12597 A23 2.12718 -0.00005 0.00003 -0.00045 -0.00042 2.12676 A24 2.02995 0.00006 -0.00005 0.00055 0.00050 2.03045 D1 3.13912 0.00010 0.00049 0.00180 0.00229 3.14141 D2 0.01544 0.00012 0.00000 0.00390 0.00390 0.01934 D3 -0.00322 -0.00001 0.00008 -0.00115 -0.00107 -0.00429 D4 -3.12690 0.00001 -0.00040 0.00094 0.00054 -3.12636 D5 -0.10781 -0.00004 0.00057 0.00152 0.00209 -0.10572 D6 -2.17566 0.00003 0.00052 0.00247 0.00299 -2.17267 D7 2.00599 0.00001 0.00049 0.00272 0.00322 2.00920 D8 3.05103 -0.00002 0.00010 0.00353 0.00363 3.05466 D9 0.98318 0.00006 0.00004 0.00448 0.00453 0.98771 D10 -1.11836 0.00003 0.00002 0.00474 0.00476 -1.11360 D11 0.97861 0.00001 -0.00011 -0.00156 -0.00167 0.97694 D12 -1.06548 -0.00005 -0.00008 -0.00246 -0.00255 -1.06803 D13 3.08986 -0.00007 -0.00006 -0.00297 -0.00302 3.08684 D14 3.10644 0.00003 -0.00014 -0.00105 -0.00118 3.10526 D15 1.06235 -0.00004 -0.00011 -0.00195 -0.00206 1.06029 D16 -1.06549 -0.00005 -0.00008 -0.00245 -0.00254 -1.06803 D17 -1.13265 0.00009 -0.00017 -0.00015 -0.00032 -1.13296 D18 3.10645 0.00002 -0.00014 -0.00105 -0.00119 3.10526 D19 0.97861 0.00001 -0.00011 -0.00156 -0.00167 0.97694 D20 -1.11833 0.00003 0.00002 0.00470 0.00472 -1.11361 D21 2.00600 0.00001 0.00049 0.00271 0.00320 2.00920 D22 0.98319 0.00006 0.00004 0.00448 0.00452 0.98771 D23 -2.17567 0.00004 0.00051 0.00248 0.00299 -2.17267 D24 3.05104 -0.00002 0.00010 0.00352 0.00361 3.05466 D25 -0.10781 -0.00004 0.00056 0.00152 0.00209 -0.10572 D26 0.01545 0.00012 0.00000 0.00388 0.00388 0.01933 D27 -3.12691 0.00001 -0.00040 0.00096 0.00056 -3.12635 D28 3.13912 0.00010 0.00049 0.00180 0.00229 3.14141 D29 -0.00324 -0.00001 0.00008 -0.00112 -0.00103 -0.00428 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.012939 0.001800 NO RMS Displacement 0.003759 0.001200 NO Predicted change in Energy=-1.917304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.864805 -0.357625 -2.063360 2 1 0 -4.494067 -0.814187 -2.962725 3 1 0 -5.929238 -0.238192 -1.993807 4 6 0 -4.057872 0.029556 -1.098398 5 1 0 -4.466269 0.483721 -0.211288 6 6 0 -2.554265 -0.089374 -1.135146 7 1 0 -2.241311 -0.633391 -2.018498 8 1 0 -2.211103 -0.644686 -0.266211 9 6 0 -1.876118 1.307405 -1.134993 10 1 0 -2.221200 1.863463 -0.267296 11 1 0 -2.187116 1.850662 -2.019501 12 6 0 -0.372596 1.188504 -1.094819 13 1 0 0.033839 0.735101 -0.206419 14 6 0 0.436474 1.574851 -2.058322 15 1 0 0.067731 2.030638 -2.958899 16 1 0 1.500749 1.455463 -1.986312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073369 1.824908 0.000000 4 C 1.316132 2.092339 2.091759 0.000000 5 H 2.072888 3.042326 2.416363 1.077041 0.000000 6 C 2.504424 2.761925 3.485670 1.508752 2.199480 7 H 2.638329 2.449318 3.709124 2.141489 3.076424 8 H 3.217807 3.537208 4.119994 2.134875 2.522318 9 C 3.544918 3.833460 4.422015 2.528694 2.870639 10 H 3.892008 4.427309 4.598623 2.725309 2.635746 11 H 3.471091 3.648713 4.285726 2.768499 3.214451 12 C 4.848560 4.948370 5.806885 3.863216 4.246823 13 H 5.351541 5.522630 6.300821 4.246825 4.507126 14 C 5.642522 5.552988 6.619183 4.848561 5.351540 15 H 5.552991 5.376155 6.484030 4.948374 5.522633 16 H 6.619177 6.484020 7.620580 5.806882 6.300817 6 7 8 9 10 6 C 0.000000 7 H 1.083607 0.000000 8 H 1.086821 1.752584 0.000000 9 C 1.552700 2.163478 2.162790 0.000000 10 H 2.162792 3.049818 2.508170 1.086821 0.000000 11 H 2.163475 2.484645 3.049814 1.083607 1.752583 12 C 2.528691 2.768499 2.725306 1.508751 2.134877 13 H 2.870640 3.214453 2.635745 2.199480 2.522322 14 C 3.544914 3.471089 3.892002 2.504425 3.217810 15 H 3.833457 3.648710 4.427304 2.761929 3.537214 16 H 4.422007 4.285717 4.598612 3.485670 4.119998 11 12 13 14 15 11 H 0.000000 12 C 2.141489 0.000000 13 H 3.076424 1.077041 0.000000 14 C 2.638334 1.316129 2.072882 0.000000 15 H 2.449326 2.092337 3.042320 1.074594 0.000000 16 H 3.709129 2.091757 2.416354 1.073369 1.824909 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 2.821260 0.617338 -0.002370 2 1 0 2.630576 1.517314 0.553000 3 1 0 3.779953 0.546551 -0.479880 4 6 0 1.929591 -0.346898 -0.088262 5 1 0 2.156477 -1.234659 -0.654318 6 6 0 0.558207 -0.308428 0.539559 7 1 0 0.451804 0.575508 1.157247 8 1 0 0.425746 -1.176739 1.179614 9 6 0 -0.558208 -0.308441 -0.539558 10 1 0 -0.425748 -1.176764 -1.179597 11 1 0 -0.451803 0.575483 -1.157262 12 6 0 -1.929590 -0.346894 0.088266 13 1 0 -2.156479 -1.234643 0.654340 14 6 0 -2.821260 0.617337 0.002363 15 1 0 -2.630579 1.517305 -0.553022 16 1 0 -3.779946 0.546561 0.479889 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158539 1.4220559 1.3775790 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 213.2975526928 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) = -231.692602139 A.U. after 14 cycles Convg = 0.2372D-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 -0.000012145 -0.000086929 0.000087157 2 1 -0.000001768 0.000048263 -0.000015786 3 1 -0.000014100 0.000006252 -0.000022084 4 6 -0.000038204 0.000085081 -0.000118444 5 1 0.000007312 -0.000015043 -0.000000271 6 6 0.000038033 0.000107474 0.000049112 7 1 0.000009128 -0.000004971 0.000010288 8 1 0.000057201 -0.000031605 0.000010520 9 6 -0.000038329 -0.000107755 0.000047916 10 1 -0.000057104 0.000031325 0.000010531 11 1 -0.000009035 0.000005621 0.000009887 12 6 0.000037855 -0.000085954 -0.000114907 13 1 -0.000007946 0.000014750 0.000000010 14 6 0.000013155 0.000087064 0.000083883 15 1 0.000001946 -0.000047912 -0.000015943 16 1 0.000014002 -0.000005660 -0.000021871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118444 RMS 0.000050397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117478 RMS 0.000027473 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 7.17D-01 RLast= 1.57D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00190 0.00237 0.00246 0.01260 0.01935 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04208 Eigenvalues --- 0.04384 0.05368 0.05539 0.08386 0.08965 Eigenvalues --- 0.12624 0.12719 0.14888 0.15919 0.15998 Eigenvalues --- 0.16000 0.16000 0.16082 0.20569 0.21955 Eigenvalues --- 0.22001 0.22723 0.27568 0.28522 0.29007 Eigenvalues --- 0.37075 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37322 0.37486 Eigenvalues --- 0.53932 0.639331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.20348277D-07. Quartic linear search produced a step of -0.22035. Iteration 1 RMS(Cart)= 0.00039411 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00001 0.00002 -0.00004 -0.00002 2.03067 R2 2.02837 0.00001 0.00001 0.00001 0.00003 2.02840 R3 2.48713 -0.00001 0.00004 -0.00009 -0.00005 2.48707 R4 2.03531 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 R5 2.85113 0.00006 0.00010 0.00001 0.00010 2.85123 R6 2.04772 0.00000 -0.00001 0.00001 0.00000 2.04772 R7 2.05379 0.00004 -0.00002 0.00012 0.00010 2.05389 R8 2.93418 -0.00012 0.00027 -0.00064 -0.00038 2.93380 R9 2.05379 0.00004 -0.00002 0.00012 0.00010 2.05389 R10 2.04772 0.00000 -0.00001 0.00001 0.00000 2.04772 R11 2.85113 0.00006 0.00010 0.00000 0.00010 2.85123 R12 2.03531 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 R13 2.48712 -0.00001 0.00005 -0.00010 -0.00005 2.48707 R14 2.03069 -0.00001 0.00002 -0.00004 -0.00002 2.03067 R15 2.02837 0.00001 0.00001 0.00001 0.00003 2.02840 A1 2.03045 -0.00001 -0.00011 0.00006 -0.00005 2.03040 A2 2.12597 -0.00001 0.00002 -0.00007 -0.00004 2.12592 A3 2.12676 0.00002 0.00009 0.00001 0.00010 2.12686 A4 2.08916 -0.00002 -0.00007 0.00004 -0.00003 2.08913 A5 2.17727 0.00005 0.00011 0.00003 0.00014 2.17741 A6 2.01661 -0.00003 -0.00003 -0.00006 -0.00010 2.01651 A7 1.92544 0.00000 0.00003 -0.00012 -0.00009 1.92535 A8 1.91290 0.00004 0.00030 -0.00002 0.00029 1.91319 A9 1.94373 -0.00001 0.00000 0.00000 -0.00001 1.94373 A10 1.87974 -0.00002 -0.00001 -0.00020 -0.00020 1.87954 A11 1.90241 0.00000 -0.00021 0.00014 -0.00007 1.90234 A12 1.89828 -0.00001 -0.00012 0.00019 0.00007 1.89835 A13 1.89828 -0.00001 -0.00013 0.00020 0.00007 1.89835 A14 1.90241 0.00000 -0.00021 0.00014 -0.00007 1.90234 A15 1.94373 -0.00001 0.00000 0.00000 -0.00001 1.94372 A16 1.87974 -0.00002 -0.00001 -0.00019 -0.00020 1.87954 A17 1.91291 0.00004 0.00031 -0.00003 0.00028 1.91319 A18 1.92544 0.00000 0.00003 -0.00012 -0.00009 1.92535 A19 2.01661 -0.00003 -0.00003 -0.00006 -0.00010 2.01651 A20 2.17727 0.00004 0.00011 0.00002 0.00014 2.17741 A21 2.08915 -0.00002 -0.00007 0.00005 -0.00002 2.08913 A22 2.12597 -0.00001 0.00002 -0.00006 -0.00004 2.12592 A23 2.12676 0.00002 0.00009 0.00000 0.00009 2.12686 A24 2.03045 -0.00001 -0.00011 0.00006 -0.00005 2.03040 D1 3.14141 -0.00003 -0.00051 -0.00007 -0.00058 3.14084 D2 0.01934 -0.00005 -0.00086 -0.00063 -0.00149 0.01785 D3 -0.00429 0.00002 0.00024 0.00066 0.00089 -0.00340 D4 -3.12636 0.00000 -0.00012 0.00010 -0.00002 -3.12638 D5 -0.10572 0.00001 -0.00046 0.00098 0.00052 -0.10521 D6 -2.17267 0.00001 -0.00066 0.00130 0.00064 -2.17203 D7 2.00920 0.00000 -0.00071 0.00107 0.00036 2.00957 D8 3.05466 -0.00001 -0.00080 0.00044 -0.00036 3.05430 D9 0.98771 -0.00001 -0.00100 0.00076 -0.00024 0.98747 D10 -1.11360 -0.00002 -0.00105 0.00054 -0.00051 -1.11411 D11 0.97694 0.00000 0.00037 -0.00001 0.00036 0.97729 D12 -1.06803 0.00002 0.00056 0.00003 0.00060 -1.06743 D13 3.08684 0.00003 0.00067 0.00009 0.00075 3.08759 D14 3.10526 -0.00001 0.00026 -0.00006 0.00020 3.10545 D15 1.06029 0.00001 0.00045 -0.00002 0.00044 1.06073 D16 -1.06803 0.00002 0.00056 0.00003 0.00059 -1.06743 D17 -1.13296 -0.00004 0.00007 -0.00011 -0.00004 -1.13301 D18 3.10526 -0.00001 0.00026 -0.00007 0.00019 3.10545 D19 0.97694 0.00000 0.00037 -0.00001 0.00035 0.97729 D20 -1.11361 -0.00002 -0.00104 0.00053 -0.00051 -1.11412 D21 2.00920 0.00000 -0.00070 0.00107 0.00037 2.00956 D22 0.98771 -0.00001 -0.00100 0.00076 -0.00024 0.98747 D23 -2.17267 0.00001 -0.00066 0.00130 0.00064 -2.17203 D24 3.05466 -0.00001 -0.00080 0.00043 -0.00037 3.05429 D25 -0.10572 0.00001 -0.00046 0.00097 0.00051 -0.10521 D26 0.01933 -0.00005 -0.00086 -0.00063 -0.00148 0.01785 D27 -3.12635 0.00000 -0.00012 0.00009 -0.00003 -3.12639 D28 3.14141 -0.00003 -0.00051 -0.00006 -0.00057 3.14084 D29 -0.00428 0.00002 0.00023 0.00065 0.00088 -0.00340 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-2.297111D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3363 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8089 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8544 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7483 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5432 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3193 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6014 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3676 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7014 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0002 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7633 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7634 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9999 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7014 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6016 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3194 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5433 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7486 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6994 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8089 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8544 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3363 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9898 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1079 -DE/DX = -0.0001 ! ! D3 D(3,1,4,5) -0.2457 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1275 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.0576 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.4849 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.119 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 175.0189 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.5916 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8045 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 55.9743 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1936 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.8628 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9181 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 60.7503 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -61.1934 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.914 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9181 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 55.9745 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8049 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1186 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.5915 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.485 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 175.019 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0575 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.1078 -DE/DX = -0.0001 ! ! D27 D(9,12,14,16) -179.1268 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9896 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.864805 -0.357625 -2.063360 2 1 0 -4.494067 -0.814187 -2.962725 3 1 0 -5.929238 -0.238192 -1.993807 4 6 0 -4.057872 0.029556 -1.098398 5 1 0 -4.466269 0.483721 -0.211288 6 6 0 -2.554265 -0.089374 -1.135146 7 1 0 -2.241311 -0.633391 -2.018498 8 1 0 -2.211103 -0.644686 -0.266211 9 6 0 -1.876118 1.307405 -1.134993 10 1 0 -2.221200 1.863463 -0.267296 11 1 0 -2.187116 1.850662 -2.019501 12 6 0 -0.372596 1.188504 -1.094819 13 1 0 0.033839 0.735101 -0.206419 14 6 0 0.436474 1.574851 -2.058322 15 1 0 0.067731 2.030638 -2.958899 16 1 0 1.500749 1.455463 -1.986312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073369 1.824908 0.000000 4 C 1.316132 2.092339 2.091759 0.000000 5 H 2.072888 3.042326 2.416363 1.077041 0.000000 6 C 2.504424 2.761925 3.485670 1.508752 2.199480 7 H 2.638329 2.449318 3.709124 2.141489 3.076424 8 H 3.217807 3.537208 4.119994 2.134875 2.522318 9 C 3.544918 3.833460 4.422015 2.528694 2.870639 10 H 3.892008 4.427309 4.598623 2.725309 2.635746 11 H 3.471091 3.648713 4.285726 2.768499 3.214451 12 C 4.848560 4.948370 5.806885 3.863216 4.246823 13 H 5.351541 5.522630 6.300821 4.246825 4.507126 14 C 5.642522 5.552988 6.619183 4.848561 5.351540 15 H 5.552991 5.376155 6.484030 4.948374 5.522633 16 H 6.619177 6.484020 7.620580 5.806882 6.300817 6 7 8 9 10 6 C 0.000000 7 H 1.083607 0.000000 8 H 1.086821 1.752584 0.000000 9 C 1.552700 2.163478 2.162790 0.000000 10 H 2.162792 3.049818 2.508170 1.086821 0.000000 11 H 2.163475 2.484645 3.049814 1.083607 1.752583 12 C 2.528691 2.768499 2.725306 1.508751 2.134877 13 H 2.870640 3.214453 2.635745 2.199480 2.522322 14 C 3.544914 3.471089 3.892002 2.504425 3.217810 15 H 3.833457 3.648710 4.427304 2.761929 3.537214 16 H 4.422007 4.285717 4.598612 3.485670 4.119998 11 12 13 14 15 11 H 0.000000 12 C 2.141489 0.000000 13 H 3.076424 1.077041 0.000000 14 C 2.638334 1.316129 2.072882 0.000000 15 H 2.449326 2.092337 3.042320 1.074594 0.000000 16 H 3.709129 2.091757 2.416354 1.073369 1.824909 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 2.821260 0.617338 -0.002370 2 1 0 2.630576 1.517314 0.553000 3 1 0 3.779953 0.546551 -0.479880 4 6 0 1.929591 -0.346898 -0.088262 5 1 0 2.156477 -1.234659 -0.654318 6 6 0 0.558207 -0.308428 0.539559 7 1 0 0.451804 0.575508 1.157247 8 1 0 0.425746 -1.176739 1.179614 9 6 0 -0.558208 -0.308441 -0.539558 10 1 0 -0.425748 -1.176764 -1.179597 11 1 0 -0.451803 0.575483 -1.157262 12 6 0 -1.929590 -0.346894 0.088266 13 1 0 -2.156479 -1.234643 0.654340 14 6 0 -2.821260 0.617337 0.002363 15 1 0 -2.630579 1.517305 -0.553022 16 1 0 -3.779946 0.546561 0.479889 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158539 1.4220559 1.3775790 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09901 -1.05386 -0.97648 -0.86594 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66086 -0.63385 -0.60298 Alpha occ. eigenvalues -- -0.59558 -0.54872 -0.51603 -0.50739 -0.48290 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35178 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27886 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33667 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43969 0.51374 0.52704 Alpha virt. eigenvalues -- 0.60492 0.60505 0.86234 0.89313 0.93985 Alpha virt. eigenvalues -- 0.94994 0.97512 0.99922 1.01457 1.01999 Alpha virt. eigenvalues -- 1.08625 1.10566 1.12083 1.12151 1.12691 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31670 1.34272 Alpha virt. eigenvalues -- 1.36632 1.38629 1.39105 1.41126 1.41348 Alpha virt. eigenvalues -- 1.45483 1.47155 1.62025 1.64210 1.73402 Alpha virt. eigenvalues -- 1.73434 1.79844 1.99838 2.14848 2.23381 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194414 0.399774 0.396085 0.545262 -0.040740 -0.079817 2 H 0.399774 0.468184 -0.021607 -0.054728 0.002313 -0.001869 3 H 0.396085 -0.021607 0.466474 -0.051339 -0.002132 0.002632 4 C 0.545262 -0.054728 -0.051339 5.269594 0.397897 0.272524 5 H -0.040740 0.002313 -0.002132 0.397897 0.460041 -0.040288 6 C -0.079817 -0.001869 0.002632 0.272524 -0.040288 5.464804 7 H 0.001734 0.002200 0.000057 -0.047368 0.002133 0.389219 8 H 0.000970 0.000058 -0.000063 -0.048162 -0.000487 0.385484 9 C 0.000818 0.000054 -0.000068 -0.081834 -0.000072 0.233809 10 H 0.000193 0.000004 0.000000 0.000339 0.001578 -0.050082 11 H 0.000843 0.000054 -0.000009 0.000417 0.000191 -0.042637 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081835 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000072 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000818 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000054 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001734 0.000970 0.000818 0.000193 0.000843 -0.000035 2 H 0.002200 0.000058 0.000054 0.000004 0.000054 -0.000002 3 H 0.000057 -0.000063 -0.000068 0.000000 -0.000009 0.000001 4 C -0.047368 -0.048162 -0.081834 0.000339 0.000417 0.004569 5 H 0.002133 -0.000487 -0.000072 0.001578 0.000191 -0.000063 6 C 0.389219 0.385484 0.233809 -0.050082 -0.042637 -0.081835 7 H 0.487974 -0.022492 -0.042637 0.003072 -0.001117 0.000417 8 H -0.022492 0.512194 -0.050083 -0.000960 0.003072 0.000339 9 C -0.042637 -0.050083 5.464803 0.385484 0.389219 0.272524 10 H 0.003072 -0.000960 0.385484 0.512193 -0.022492 -0.048161 11 H -0.001117 0.003072 0.389219 -0.022492 0.487974 -0.047368 12 C 0.000417 0.000339 0.272524 -0.048161 -0.047368 5.269594 13 H 0.000191 0.001578 -0.040288 -0.000487 0.002133 0.397897 14 C 0.000843 0.000193 -0.079816 0.000970 0.001734 0.545262 15 H 0.000054 0.000004 -0.001869 0.000058 0.002200 -0.054729 16 H -0.000009 0.000000 0.002632 -0.000063 0.000057 -0.051339 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000072 0.000818 0.000054 -0.000068 7 H 0.000191 0.000843 0.000054 -0.000009 8 H 0.001578 0.000193 0.000004 0.000000 9 C -0.040288 -0.079816 -0.001869 0.002632 10 H -0.000487 0.000970 0.000058 -0.000063 11 H 0.002133 0.001734 0.002200 0.000057 12 C 0.397897 0.545262 -0.054729 -0.051339 13 H 0.460043 -0.040741 0.002313 -0.002132 14 C -0.040741 5.194414 0.399774 0.396085 15 H 0.002313 0.399774 0.468185 -0.021607 16 H -0.002132 0.396085 -0.021607 0.466474 Mulliken atomic charges: 1 1 C -0.419499 2 H 0.205566 3 H 0.209969 4 C -0.207072 5 H 0.219628 6 C -0.452676 7 H 0.225729 8 H 0.218355 9 C -0.452677 10 H 0.218355 11 H 0.225730 12 C -0.207071 13 H 0.219628 14 C -0.419499 15 H 0.205565 16 H 0.209969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003965 2 H 0.000000 3 H 0.000000 4 C 0.012556 5 H 0.000000 6 C -0.008591 7 H 0.000000 8 H 0.000000 9 C -0.008592 10 H 0.000000 11 H 0.000000 12 C 0.012557 13 H 0.000000 14 C -0.003965 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2027 Z= 0.0000 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1944 YY= -37.1319 ZZ= -40.7029 XY= 0.0000 XZ= -1.8671 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1847 YY= 1.8778 ZZ= -1.6932 XY= 0.0000 XZ= -1.8671 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0870 ZZZ= 0.0000 XYY= 0.0001 XXY= 4.8052 XXZ= 0.0001 XZZ= -0.0002 YZZ= -0.7210 YYZ= 0.0000 XYZ= 5.0280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3152 YYYY= -120.6262 ZZZZ= -94.9307 XXXY= -0.0004 XXXZ= -41.5590 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -1.2310 ZZZY= -0.0001 XXYY= -185.2517 XXZZ= -198.6857 YYZZ= -33.6402 XXYZ= 0.0000 YYXZ= 1.9462 ZZXY= -0.0001 N-N= 2.132975526928D+02 E-N=-9.647759377892D+02 KE= 2.312829580356D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti2_OPT1||0,1|C,-4.8648050809,-0.3576253433,-2.0 633602686|H,-4.4940666123,-0.8141867341,-2.9627253499|H,-5.9292382878, -0.238192,-1.9938068027|C,-4.0578723441,0.0295556341,-1.0983977373|H,- 4.4662686586,0.4837214348,-0.2112882213|C,-2.5542645559,-0.0893744115, -1.1351460439|H,-2.2413112681,-0.6333914923,-2.0184977947|H,-2.2111034 512,-0.6446863087,-0.2662105651|C,-1.876117573,1.3074050756,-1.1349928 982|H,-2.2212001552,1.8634627902,-0.2672963705|H,-2.1871162544,1.85066 18615,-2.0195013296|C,-0.3725956372,1.1885043551,-1.0948189994|H,0.033 8386089,0.7351010851,-0.2064191748|C,0.4364740579,1.5748512265,-2.0583 220804|H,0.0677314302,2.0306381731,-2.9588993916|H,1.5007492218,1.4554 633339,-1.9863120121||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69260 21|RMSD=2.372e-009|RMSF=5.040e-005|Thermal=0.|Dipole=-0.0000892,0.0000 303,0.0797397|PG=C01 [X(C6H10)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 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 11:44:52 2011.