Entering Link 1 = C:\G03W\l1.exe PID= 4680. 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:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\1_5_cyclo hexadiene_planar_gauche(2).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; ----------------------------------- 1_5_cyclohexadiene_planar_gauche(2) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28003 1.56852 -0.15465 H -1.85268 2.07418 -0.99523 H -3.34146 1.50904 -0.27604 C -1.95348 2.34721 1.13323 H -0.89205 2.40669 1.25462 H -2.36067 3.33442 1.06607 C -1.69398 0.14768 -0.05799 H -0.80715 -0.02746 0.51452 C -2.56854 1.61944 2.34304 H -3.46545 1.04813 2.2244 C -2.30146 -0.88085 -0.69803 H -1.89427 -1.86807 -0.63087 H -3.18829 -0.70572 -1.27054 C -1.97383 1.70258 3.55793 H -2.40117 1.19692 4.39852 H -1.07692 2.27388 3.67657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -179.9999 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280030 1.568522 -0.154647 2 1 0 -1.852682 2.074181 -0.995232 3 1 0 -3.341456 1.509039 -0.276041 4 6 0 -1.953480 2.347207 1.133225 5 1 0 -0.892054 2.406690 1.254620 6 1 0 -2.360671 3.334418 1.066066 7 6 0 -1.693979 0.147676 -0.057988 8 1 0 -0.807152 -0.027457 0.514521 9 6 0 -2.568541 1.619436 2.343039 10 1 0 -3.465446 1.048134 2.224403 11 6 0 -2.301459 -0.880855 -0.698034 12 1 0 -1.894270 -1.868066 -0.630874 13 1 0 -3.188285 -0.705721 -1.270544 14 6 0 -1.973825 1.702576 3.557934 15 1 0 -2.401174 1.196918 4.398519 16 1 0 -1.076920 2.273878 3.676571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.545589 9 C 2.514809 3.444314 2.732978 1.540000 2.148263 10 H 2.708485 3.744306 2.545589 2.272510 3.067328 11 C 2.509019 3.003658 2.640315 3.727598 4.075197 12 H 3.490808 3.959267 3.691218 4.569910 4.778395 13 H 2.691159 3.096367 2.432625 4.077159 4.619117 14 C 3.727598 4.569911 4.075197 2.509019 2.640315 15 H 4.569911 5.492084 4.778395 3.490808 3.691219 16 H 4.077159 4.739981 4.619116 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 3.744306 1.070000 0.000000 9 C 2.148263 2.948875 3.026256 0.000000 10 H 2.790944 3.026256 3.338730 1.070000 0.000000 11 C 4.569911 1.355200 2.105120 3.946000 3.690055 12 H 5.492083 2.105120 2.425200 4.632653 4.373262 13 H 4.739982 2.105120 3.052261 4.341478 3.920138 14 C 3.003658 3.946000 3.690055 1.355200 2.105120 15 H 3.959266 4.632655 4.373265 2.105120 2.425200 16 H 3.096368 4.341477 3.920137 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.989461 5.504718 5.530733 0.000000 15 H 5.504720 5.911504 6.031407 1.070000 0.000000 16 H 5.530732 6.031404 6.148969 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755364 1.012484 -0.149416 2 1 0 1.203129 1.886135 0.276189 3 1 0 0.909496 1.012484 -1.208257 4 6 0 -0.755364 1.012484 0.149416 5 1 0 -0.909496 1.012484 1.208257 6 1 0 -1.203129 1.886135 -0.276189 7 6 0 1.399811 -0.244921 0.463137 8 1 0 0.985285 -0.681746 1.347588 9 6 0 -1.399811 -0.244921 -0.463137 10 1 0 -0.985285 -0.681746 -1.347587 11 6 0 2.491938 -0.798179 -0.118009 12 1 0 2.939702 -1.671831 0.307596 13 1 0 2.906465 -0.361352 -1.002458 14 6 0 -2.491938 -0.798179 0.118009 15 1 0 -2.939704 -1.671829 -0.307597 16 1 0 -2.906463 -0.361353 1.002459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844326 1.9018215 1.6398817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363464601 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) = -231.681054120 A.U. after 11 cycles Convg = 0.6012D-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 -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448517 0.387871 0.392358 0.248842 -0.042700 -0.043007 2 H 0.387871 0.490635 -0.021926 -0.043007 -0.001566 -0.001397 3 H 0.392358 -0.021926 0.491849 -0.042700 0.003142 -0.001566 4 C 0.248842 -0.043007 -0.042700 5.448517 0.392358 0.387871 5 H -0.042700 -0.001566 0.003142 0.392358 0.491849 -0.021926 6 H -0.043007 -0.001397 -0.001566 0.387871 -0.021926 0.490635 7 C 0.271019 -0.045940 -0.047461 -0.089622 -0.001593 0.004053 8 H -0.032816 0.001068 0.001710 -0.002712 0.001734 0.000056 9 C -0.089622 0.004053 -0.001593 0.271019 -0.047461 -0.045940 10 H -0.002712 0.000056 0.001734 -0.032816 0.001710 0.001068 11 C -0.084850 -0.001130 -0.000016 0.002635 0.000017 -0.000063 12 H 0.002624 -0.000059 0.000058 -0.000076 0.000001 0.000000 13 H -0.001497 0.000268 0.001653 0.000017 0.000002 0.000001 14 C 0.002635 -0.000063 0.000017 -0.084850 -0.000016 -0.001130 15 H -0.000076 0.000000 0.000001 0.002624 0.000058 -0.000059 16 H 0.000017 0.000001 0.000002 -0.001497 0.001653 0.000268 7 8 9 10 11 12 1 C 0.271019 -0.032816 -0.089622 -0.002712 -0.084850 0.002624 2 H -0.045940 0.001068 0.004053 0.000056 -0.001130 -0.000059 3 H -0.047461 0.001710 -0.001593 0.001734 -0.000016 0.000058 4 C -0.089622 -0.002712 0.271019 -0.032816 0.002635 -0.000076 5 H -0.001593 0.001734 -0.047461 0.001710 0.000017 0.000001 6 H 0.004053 0.000056 -0.045940 0.001068 -0.000063 0.000000 7 C 5.293341 0.397593 -0.001670 0.001431 0.539290 -0.050820 8 H 0.397593 0.438812 0.001431 0.000145 -0.038003 -0.001277 9 C -0.001670 0.001431 5.293341 0.397593 -0.000078 -0.000002 10 H 0.001431 0.000145 0.397593 0.438812 0.000237 0.000003 11 C 0.539290 -0.038003 -0.000078 0.000237 5.215629 0.394075 12 H -0.050820 -0.001277 -0.000002 0.000003 0.394075 0.464389 13 H -0.054481 0.001952 -0.000001 0.000011 0.400176 -0.019006 14 C -0.000078 0.000237 0.539290 -0.038003 -0.000010 0.000000 15 H -0.000002 0.000003 -0.050820 -0.001277 0.000000 0.000000 16 H -0.000001 0.000011 -0.054481 0.001952 0.000000 0.000000 13 14 15 16 1 C -0.001497 0.002635 -0.000076 0.000017 2 H 0.000268 -0.000063 0.000000 0.000001 3 H 0.001653 0.000017 0.000001 0.000002 4 C 0.000017 -0.084850 0.002624 -0.001497 5 H 0.000002 -0.000016 0.000058 0.001653 6 H 0.000001 -0.001130 -0.000059 0.000268 7 C -0.054481 -0.000078 -0.000002 -0.000001 8 H 0.001952 0.000237 0.000003 0.000011 9 C -0.000001 0.539290 -0.050820 -0.054481 10 H 0.000011 -0.038003 -0.001277 0.001952 11 C 0.400176 -0.000010 0.000000 0.000000 12 H -0.019006 0.000000 0.000000 0.000000 13 H 0.465351 0.000000 0.000000 0.000000 14 C 0.000000 5.215629 0.394075 0.400176 15 H 0.000000 0.394075 0.464389 -0.019006 16 H 0.000000 0.400176 -0.019006 0.465351 Mulliken atomic charges: 1 1 C -0.456601 2 H 0.231134 3 H 0.222738 4 C -0.456601 5 H 0.222738 6 H 0.231134 7 C -0.215060 8 H 0.230057 9 C -0.215060 10 H 0.230057 11 C -0.427910 12 H 0.210089 13 H 0.205554 14 C -0.427910 15 H 0.210089 16 H 0.205554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002729 2 H 0.000000 3 H 0.000000 4 C -0.002729 5 H 0.000000 6 H 0.000000 7 C 0.014996 8 H 0.000000 9 C 0.014997 10 H 0.000000 11 C -0.012267 12 H 0.000000 13 H 0.000000 14 C -0.012267 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5844 YY= -38.5568 ZZ= -37.8267 XY= 0.0000 XZ= -1.9847 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5951 YY= 0.4325 ZZ= 1.1626 XY= 0.0000 XZ= -1.9847 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7299 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.4636 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2420 YYZ= 0.0000 XYZ= -3.2811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.0511 YYYY= -212.3062 ZZZZ= -87.3637 XXXY= 0.0001 XXXZ= -28.0843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.3260 ZZZY= 0.0000 XXYY= -152.4192 XXZZ= -144.0444 YYZZ= -51.1195 XXYZ= 0.0000 YYXZ= 7.2952 ZZXY= 0.0000 N-N= 2.165363464601D+02 E-N=-9.711865200016D+02 KE= 2.311233401615D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022670678 -0.013483902 0.016661536 2 1 0.002977765 0.005240456 -0.009823096 3 1 -0.008805832 -0.000554158 -0.003810059 4 6 -0.023130086 -0.020546034 0.004030364 5 1 0.008838242 0.002953832 0.002350934 6 1 -0.002755941 0.011189248 -0.000167022 7 6 -0.039688969 -0.027035595 -0.035137135 8 1 0.002492898 0.003905481 0.001783080 9 6 0.039566655 0.017974796 0.040646571 10 1 -0.002436683 0.000262666 -0.004317457 11 6 0.029422804 0.035749012 0.028566186 12 1 -0.002814734 -0.003639093 -0.003455468 13 1 -0.002465442 -0.004464423 -0.001743447 14 6 -0.029052755 -0.008336130 -0.045234572 15 1 0.002783767 0.001338086 0.004854473 16 1 0.002397633 -0.000554242 0.004795114 ------------------------------------------------------------------- Cartesian Forces: Max 0.045234572 RMS 0.018011397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839843 RMS 0.009034561 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46810590D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702774 RMS(Int)= 0.00152982 Iteration 2 RMS(Cart)= 0.00178658 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R2 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R3 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R4 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R5 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R6 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R7 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R8 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R9 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R10 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R11 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R12 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R13 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A2 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A3 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90146 A4 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A5 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A6 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A7 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A8 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A12 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A13 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A14 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A15 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A16 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A17 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A18 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A19 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A20 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A21 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D2 1.04720 -0.00223 0.00000 -0.03165 -0.03186 1.01534 D3 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D4 3.14159 0.00182 0.00000 0.02376 0.02393 -3.11766 D5 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D6 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D7 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D8 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D9 -1.04720 0.00036 0.00000 0.00474 0.00479 -1.04241 D10 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D11 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D12 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D13 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D14 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D15 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D16 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D17 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D18 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D19 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D20 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D21 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D22 -3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D23 0.00000 -0.00072 0.00000 -0.01841 -0.01845 -0.01845 D24 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D25 -3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 D26 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D27 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D28 0.00000 -0.00045 0.00000 -0.00982 -0.00978 -0.00978 D29 -3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.159695 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274507 1.549885 -0.152315 2 1 0 -1.850809 2.072712 -1.004127 3 1 0 -3.347041 1.495530 -0.289038 4 6 0 -1.959396 2.336674 1.148630 5 1 0 -0.886581 2.411904 1.272661 6 1 0 -2.362465 3.341677 1.071442 7 6 0 -1.717053 0.133321 -0.114429 8 1 0 -0.803519 -0.011302 0.430014 9 6 0 -2.545080 1.662484 2.382035 10 1 0 -3.467748 1.130656 2.248909 11 6 0 -2.287342 -0.891047 -0.708372 12 1 0 -1.852930 -1.871159 -0.668002 13 1 0 -3.207048 -0.774043 -1.248680 14 6 0 -1.988016 1.707344 3.571570 15 1 0 -2.442117 1.229268 4.417857 16 1 0 -1.059773 2.222675 3.727384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.082578 1.755905 0.000000 4 C 1.552672 2.171597 2.167942 0.000000 5 H 2.167942 2.495707 3.054915 1.082578 0.000000 6 H 2.171597 2.485970 2.495706 1.085565 1.755905 7 C 1.522776 2.137918 2.131423 2.551239 2.793858 8 H 2.222660 2.738009 3.042545 2.713937 2.566881 9 C 2.551239 3.480861 2.793858 1.522776 2.131423 10 H 2.713937 3.752893 2.566881 2.222660 3.042545 11 C 2.503501 3.010299 2.644722 3.738207 4.098305 12 H 3.485285 3.958170 3.702780 4.584469 4.800483 13 H 2.733549 3.162784 2.468091 4.120715 4.678887 14 C 3.738207 4.592312 4.098305 2.503500 2.644722 15 H 4.584469 5.518963 4.800483 3.485285 3.702780 16 H 4.120715 4.799524 4.678887 2.733549 2.468091 6 7 8 9 10 6 H 0.000000 7 C 3.480861 0.000000 8 H 3.752893 1.073256 0.000000 9 C 2.137918 3.042418 3.105637 0.000000 10 H 2.738009 3.105637 3.422070 1.073256 0.000000 11 C 4.592312 1.314278 2.066786 4.017159 3.771758 12 H 5.518963 2.083950 2.401244 4.718944 4.486302 13 H 4.799524 2.080845 3.029313 4.422325 3.991112 14 C 3.010299 4.017159 3.771758 1.314278 2.066786 15 H 3.958169 4.718944 4.486302 2.083950 2.401244 16 H 3.162784 4.422324 3.991111 2.080845 3.029313 11 12 13 14 15 11 C 0.000000 12 H 1.072830 0.000000 13 H 1.073071 1.836977 0.000000 14 C 5.015889 5.549587 5.556809 0.000000 15 H 5.549587 5.985462 6.058713 1.072830 0.000000 16 H 5.556809 6.058713 6.192925 1.073071 1.836977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762268 0.996165 -0.147125 2 1 0 1.212746 1.890274 0.272504 3 1 0 0.922029 1.008380 -1.217780 4 6 0 -0.762268 0.996164 0.147125 5 1 0 -0.922029 1.008380 1.217780 6 1 0 -1.212746 1.890274 -0.272504 7 6 0 1.457961 -0.227379 0.434079 8 1 0 1.055348 -0.623248 1.346805 9 6 0 -1.457962 -0.227379 -0.434079 10 1 0 -1.055348 -0.623248 -1.346805 11 6 0 2.505291 -0.800602 -0.115322 12 1 0 2.973873 -1.653957 0.335434 13 1 0 2.918800 -0.430550 -1.033773 14 6 0 -2.505292 -0.800602 0.115322 15 1 0 -2.973873 -1.653957 -0.335434 16 1 0 -2.918800 -0.430550 1.033773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314499 1.8576371 1.6099482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049770059 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) = -231.689005755 A.U. after 11 cycles Convg = 0.4846D-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 0.004418643 -0.003820891 0.005917176 2 1 -0.000121691 0.001674235 0.000646182 3 1 -0.001419172 0.002011066 -0.001695750 4 6 -0.004563716 -0.006923103 0.000615770 5 1 0.001478753 0.002402369 -0.000987855 6 1 0.000146925 0.000194050 -0.001782204 7 6 -0.002533271 0.004997483 0.000166048 8 1 0.002350253 0.001620397 0.000453111 9 6 0.002629139 0.002101197 -0.004482463 10 1 -0.002323129 0.000389412 -0.001675162 11 6 0.000841349 -0.000121607 0.001607156 12 1 -0.001545678 -0.000882104 -0.001450194 13 1 -0.001145051 -0.002767792 -0.001166787 14 6 -0.000862769 -0.001466099 -0.000641772 15 1 0.001545258 0.000851189 0.001468997 16 1 0.001104157 -0.000259802 0.003007746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006923103 RMS 0.002415139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005296330 RMS 0.001755607 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= 2.60D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.615651000.000001000.000001000.00000 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=-2.20130030D-03. Quartic linear search produced a step of 0.06498. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.09510499 RMS(Int)= 0.00371902 Iteration 2 RMS(Cart)= 0.00513016 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00002983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00025 0.00191 0.00098 0.00289 2.05431 R2 2.04578 0.00152 0.00154 0.00386 0.00541 2.05118 R3 2.93413 -0.00530 0.00156 -0.01579 -0.01424 2.91989 R4 2.87763 -0.00340 -0.00212 -0.01073 -0.01285 2.86478 R5 2.04578 0.00152 0.00154 0.00386 0.00541 2.05118 R6 2.05142 0.00025 0.00191 0.00098 0.00289 2.05431 R7 2.87763 -0.00340 -0.00212 -0.01073 -0.01285 2.86478 R8 2.02816 0.00201 0.00040 0.00477 0.00517 2.03333 R9 2.48363 0.00420 -0.00503 0.00564 0.00062 2.48424 R10 2.02816 0.00201 0.00040 0.00477 0.00517 2.03333 R11 2.48363 0.00420 -0.00503 0.00564 0.00062 2.48424 R12 2.02735 0.00013 0.00035 0.00036 0.00071 2.02807 R13 2.02781 0.00127 0.00038 0.00303 0.00341 2.03122 R14 2.02735 0.00013 0.00035 0.00036 0.00071 2.02807 R15 2.02781 0.00127 0.00038 0.00303 0.00341 2.03122 A1 1.88784 -0.00075 -0.00148 -0.00918 -0.01076 1.87709 A2 1.91155 -0.00069 0.00006 -0.01154 -0.01150 1.90005 A3 1.90146 0.00119 -0.00060 0.00604 0.00541 1.90686 A4 1.90956 -0.00002 -0.00007 0.00021 0.00006 1.90963 A5 1.89559 0.00164 -0.00098 0.01730 0.01628 1.91187 A6 1.95654 -0.00135 0.00298 -0.00288 0.00007 1.95661 A7 1.90956 -0.00002 -0.00007 0.00021 0.00006 1.90963 A8 1.91155 -0.00069 0.00006 -0.01154 -0.01150 1.90005 A9 1.95654 -0.00135 0.00298 -0.00288 0.00007 1.95661 A10 1.88784 -0.00075 -0.00148 -0.00918 -0.01076 1.87709 A11 1.89559 0.00164 -0.00098 0.01730 0.01628 1.91187 A12 1.90145 0.00119 -0.00060 0.00604 0.00541 1.90686 A13 2.03708 -0.00326 -0.00372 -0.01592 -0.01966 2.01742 A14 2.15911 0.00302 0.00421 0.01256 0.01675 2.17586 A15 2.08698 0.00024 -0.00048 0.00333 0.00283 2.08981 A16 2.03708 -0.00326 -0.00372 -0.01592 -0.01966 2.01742 A17 2.15911 0.00302 0.00421 0.01256 0.01675 2.17586 A18 2.08698 0.00024 -0.00048 0.00333 0.00283 2.08981 A19 2.11688 0.00109 0.00146 0.00605 0.00751 2.12439 A20 2.11118 0.00245 0.00109 0.01332 0.01441 2.12558 A21 2.05512 -0.00353 -0.00255 -0.01936 -0.02191 2.03321 A22 2.11688 0.00109 0.00146 0.00605 0.00751 2.12439 A23 2.11118 0.00245 0.00109 0.01332 0.01441 2.12558 A24 2.05512 -0.00353 -0.00255 -0.01936 -0.02191 2.03321 D1 -1.05116 0.00033 -0.00026 0.00528 0.00502 -1.04614 D2 1.01534 -0.00099 -0.00207 -0.01259 -0.01464 1.00069 D3 3.12806 -0.00085 -0.00088 -0.01478 -0.01564 3.11241 D4 -3.11766 0.00166 0.00155 0.02316 0.02468 -3.09298 D5 -1.05116 0.00033 -0.00026 0.00528 0.00502 -1.04614 D6 1.06155 0.00048 0.00093 0.00310 0.00402 1.06558 D7 1.06155 0.00048 0.00093 0.00310 0.00402 1.06558 D8 3.12806 -0.00085 -0.00088 -0.01478 -0.01564 3.11241 D9 -1.04241 -0.00070 0.00031 -0.01696 -0.01664 -1.05905 D10 1.55277 -0.00130 -0.00117 -0.12948 -0.13065 1.42212 D11 -1.58345 -0.00115 -0.00082 -0.12082 -0.12169 -1.70514 D12 -2.67781 -0.00060 -0.00389 -0.12734 -0.13120 -2.80901 D13 0.46916 -0.00045 -0.00354 -0.11868 -0.12224 0.34692 D14 -0.56576 -0.00037 -0.00274 -0.11721 -0.11990 -0.68566 D15 2.58121 -0.00023 -0.00239 -0.10856 -0.11094 2.47026 D16 -0.56576 -0.00037 -0.00274 -0.11721 -0.11990 -0.68566 D17 2.58121 -0.00023 -0.00239 -0.10855 -0.11094 2.47026 D18 -2.67781 -0.00060 -0.00389 -0.12734 -0.13120 -2.80901 D19 0.46916 -0.00045 -0.00354 -0.11868 -0.12224 0.34692 D20 1.55277 -0.00130 -0.00117 -0.12948 -0.13065 1.42212 D21 -1.58345 -0.00115 -0.00082 -0.12082 -0.12169 -1.70514 D22 3.12629 -0.00029 -0.00099 -0.01039 -0.01142 3.11487 D23 -0.01845 -0.00022 -0.00120 -0.00808 -0.00931 -0.02776 D24 -0.00978 -0.00013 -0.00064 -0.00144 -0.00205 -0.01183 D25 3.12866 -0.00005 -0.00084 0.00087 0.00006 3.12873 D26 3.12629 -0.00029 -0.00099 -0.01039 -0.01142 3.11487 D27 -0.01845 -0.00022 -0.00120 -0.00808 -0.00931 -0.02776 D28 -0.00978 -0.00013 -0.00064 -0.00144 -0.00205 -0.01183 D29 3.12866 -0.00005 -0.00084 0.00087 0.00006 3.12873 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.369259 0.001800 NO RMS Displacement 0.096347 0.001200 NO Predicted change in Energy=-1.350442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263081 1.570520 -0.162980 2 1 0 -1.834749 2.109673 -1.004184 3 1 0 -3.335971 1.519072 -0.319305 4 6 0 -1.970284 2.355858 1.135083 5 1 0 -0.896821 2.449819 1.265558 6 1 0 -2.377791 3.359044 1.038465 7 6 0 -1.688605 0.168172 -0.123203 8 1 0 -0.718993 0.075941 0.334079 9 6 0 -2.572728 1.686863 2.354794 10 1 0 -3.549381 1.257614 2.214599 11 6 0 -2.282499 -0.897375 -0.613187 12 1 0 -1.820948 -1.865715 -0.580636 13 1 0 -3.255733 -0.845056 -1.066436 14 6 0 -1.994123 1.620031 3.533324 15 1 0 -2.475030 1.154846 4.372433 16 1 0 -1.014685 2.027272 3.707137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087097 0.000000 3 H 1.085439 1.752579 0.000000 4 C 1.545138 2.157648 2.163459 0.000000 5 H 2.163459 2.479343 3.054101 1.085439 0.000000 6 H 2.157648 2.455247 2.479343 1.087097 1.752579 7 C 1.515977 2.137034 2.139439 2.539409 2.785946 8 H 2.205684 2.678045 3.059103 2.721279 2.556281 9 C 2.539409 3.464984 2.785946 1.515977 2.139439 10 H 2.721279 3.745201 2.556281 2.205684 3.059103 11 C 2.508699 3.065240 2.652430 3.706407 4.080870 12 H 3.489647 3.997911 3.717576 4.559350 4.783961 13 H 2.763440 3.279252 2.480674 4.092055 4.675347 14 C 3.706407 4.566633 4.080870 2.508699 2.652430 15 H 4.559350 5.498152 4.783961 3.489647 3.717576 16 H 4.092055 4.782870 4.675347 2.763440 2.480674 6 7 8 9 10 6 H 0.000000 7 C 3.464984 0.000000 8 H 3.745201 1.075993 0.000000 9 C 2.137034 3.037855 3.180360 0.000000 10 H 2.678045 3.180360 3.597750 1.075993 0.000000 11 C 4.566633 1.314604 2.071040 3.946065 3.774300 12 H 5.498151 2.088889 2.412683 4.669340 4.533873 13 H 4.782870 2.090982 3.040514 4.310676 3.908023 14 C 3.065239 3.946065 3.774300 1.314604 2.071040 15 H 3.997911 4.669340 4.533873 2.088889 2.412683 16 H 3.279251 4.310676 3.908023 2.090982 3.040514 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.074874 1.826569 0.000000 14 C 4.859429 5.394913 5.368995 0.000000 15 H 5.394913 5.838194 5.847256 1.073207 0.000000 16 H 5.368995 5.847256 6.004962 1.074874 1.826569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759255 1.018779 0.142809 2 1 0 -1.195915 1.921380 -0.277214 3 1 0 -0.924644 1.043658 1.215285 4 6 0 0.759255 1.018779 -0.142809 5 1 0 0.924644 1.043659 -1.215285 6 1 0 1.195915 1.921380 0.277214 7 6 0 -1.451055 -0.193404 -0.448977 8 1 0 -1.103640 -0.498583 -1.420538 9 6 0 1.451055 -0.193404 0.448977 10 1 0 1.103640 -0.498583 1.420538 11 6 0 -2.426088 -0.856090 0.132693 12 1 0 -2.899133 -1.695013 -0.340816 13 1 0 -2.790808 -0.587149 1.107375 14 6 0 2.426088 -0.856090 -0.132693 15 1 0 2.899133 -1.695012 0.340816 16 1 0 2.790808 -0.587149 -1.107375 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6810184 1.9364115 1.6549105 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 217.2070825130 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) = -231.690480971 A.U. after 13 cycles Convg = 0.2085D-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 0.000229716 -0.002381210 0.000807906 2 1 0.000151860 0.000087645 0.000471043 3 1 0.000332690 0.000382357 -0.000966693 4 6 -0.000286274 -0.001807905 0.001739297 5 1 -0.000313477 0.001040580 0.000101470 6 1 -0.000155739 -0.000374854 -0.000296409 7 6 0.000082203 0.003417521 0.000122039 8 1 0.000670740 0.000318135 -0.000655629 9 6 -0.000016288 0.001465188 -0.003090964 10 1 -0.000656424 0.000741553 0.000011269 11 6 -0.000964602 -0.001237490 0.000200435 12 1 -0.000386788 -0.000227022 0.000057584 13 1 0.000093399 -0.000425718 -0.000140223 14 6 0.000937539 -0.000766110 0.001017877 15 1 0.000381522 -0.000163169 0.000179666 16 1 -0.000100078 -0.000069501 0.000441331 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417521 RMS 0.000987795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002056530 RMS 0.000588589 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= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00155 0.00237 0.00237 0.01260 0.01283 Eigenvalues --- 0.02681 0.02681 0.02682 0.02734 0.04005 Eigenvalues --- 0.04010 0.05324 0.05327 0.09115 0.09634 Eigenvalues --- 0.12710 0.12713 0.15598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16079 0.20941 0.21965 Eigenvalues --- 0.22000 0.22507 0.27276 0.28519 0.30715 Eigenvalues --- 0.37143 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37341 0.37665 Eigenvalues --- 0.53930 0.610191000.000001000.000001000.00000 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=-9.31340575D-04. Quartic linear search produced a step of 0.88312. Iteration 1 RMS(Cart)= 0.15750955 RMS(Int)= 0.01960476 Iteration 2 RMS(Cart)= 0.03878885 RMS(Int)= 0.00047391 Iteration 3 RMS(Cart)= 0.00067033 RMS(Int)= 0.00002812 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 -0.00026 0.00256 -0.00159 0.00096 2.05528 R2 2.05118 -0.00021 0.00477 -0.00338 0.00139 2.05258 R3 2.91989 0.00008 -0.01257 0.01155 -0.00102 2.91886 R4 2.86478 -0.00191 -0.01135 -0.00420 -0.01555 2.84923 R5 2.05118 -0.00021 0.00477 -0.00338 0.00139 2.05258 R6 2.05431 -0.00026 0.00256 -0.00159 0.00096 2.05528 R7 2.86478 -0.00191 -0.01135 -0.00420 -0.01555 2.84923 R8 2.03333 0.00030 0.00457 -0.00186 0.00270 2.03604 R9 2.48424 0.00206 0.00054 0.00185 0.00239 2.48663 R10 2.03333 0.00030 0.00457 -0.00186 0.00270 2.03604 R11 2.48424 0.00206 0.00054 0.00185 0.00239 2.48663 R12 2.02807 0.00004 0.00063 -0.00002 0.00061 2.02868 R13 2.03122 -0.00005 0.00301 -0.00224 0.00077 2.03199 R14 2.02807 0.00004 0.00063 -0.00002 0.00061 2.02868 R15 2.03122 -0.00005 0.00301 -0.00224 0.00077 2.03199 A1 1.87709 -0.00029 -0.00950 0.00103 -0.00853 1.86855 A2 1.90005 0.00012 -0.01016 0.00675 -0.00343 1.89662 A3 1.90686 0.00010 0.00477 -0.00565 -0.00088 1.90598 A4 1.90963 0.00023 0.00006 0.00412 0.00408 1.91371 A5 1.91187 0.00035 0.01437 -0.00545 0.00888 1.92075 A6 1.95661 -0.00051 0.00006 -0.00066 -0.00063 1.95598 A7 1.90963 0.00023 0.00006 0.00412 0.00408 1.91371 A8 1.90005 0.00012 -0.01016 0.00675 -0.00343 1.89662 A9 1.95661 -0.00051 0.00006 -0.00066 -0.00063 1.95598 A10 1.87709 -0.00029 -0.00950 0.00103 -0.00853 1.86855 A11 1.91187 0.00035 0.01437 -0.00545 0.00888 1.92075 A12 1.90686 0.00010 0.00477 -0.00565 -0.00088 1.90598 A13 2.01742 -0.00044 -0.01736 0.00674 -0.01067 2.00676 A14 2.17586 0.00046 0.01479 -0.00459 0.01015 2.18601 A15 2.08981 -0.00002 0.00250 -0.00185 0.00060 2.09042 A16 2.01742 -0.00044 -0.01736 0.00674 -0.01067 2.00676 A17 2.17586 0.00046 0.01479 -0.00459 0.01015 2.18601 A18 2.08981 -0.00002 0.00250 -0.00185 0.00060 2.09042 A19 2.12439 0.00020 0.00663 -0.00194 0.00468 2.12908 A20 2.12558 0.00035 0.01272 -0.00541 0.00731 2.13289 A21 2.03321 -0.00055 -0.01935 0.00734 -0.01202 2.02118 A22 2.12439 0.00020 0.00663 -0.00194 0.00468 2.12908 A23 2.12558 0.00035 0.01272 -0.00541 0.00731 2.13289 A24 2.03321 -0.00055 -0.01935 0.00734 -0.01202 2.02118 D1 -1.04614 0.00012 0.00443 0.00014 0.00457 -1.04157 D2 1.00069 -0.00002 -0.01293 0.00758 -0.00533 0.99536 D3 3.11241 -0.00014 -0.01381 0.00464 -0.00916 3.10325 D4 -3.09298 0.00026 0.02180 -0.00729 0.01448 -3.07851 D5 -1.04614 0.00012 0.00443 0.00014 0.00457 -1.04157 D6 1.06558 0.00000 0.00355 -0.00280 0.00074 1.06632 D7 1.06558 0.00000 0.00355 -0.00280 0.00074 1.06632 D8 3.11241 -0.00014 -0.01381 0.00464 -0.00916 3.10325 D9 -1.05905 -0.00025 -0.01469 0.00170 -0.01299 -1.07204 D10 1.42212 -0.00052 -0.11538 -0.11587 -0.23126 1.19086 D11 -1.70514 -0.00065 -0.10747 -0.14003 -0.24750 -1.95265 D12 -2.80901 -0.00060 -0.11587 -0.12107 -0.23696 -3.04597 D13 0.34692 -0.00073 -0.10795 -0.14523 -0.25320 0.09372 D14 -0.68566 -0.00041 -0.10589 -0.12009 -0.22594 -0.91161 D15 2.47026 -0.00055 -0.09798 -0.14425 -0.24219 2.22807 D16 -0.68566 -0.00041 -0.10589 -0.12009 -0.22594 -0.91161 D17 2.47026 -0.00055 -0.09798 -0.14425 -0.24219 2.22807 D18 -2.80901 -0.00060 -0.11587 -0.12107 -0.23696 -3.04597 D19 0.34692 -0.00073 -0.10795 -0.14523 -0.25320 0.09371 D20 1.42212 -0.00052 -0.11538 -0.11587 -0.23126 1.19086 D21 -1.70514 -0.00065 -0.10747 -0.14003 -0.24751 -1.95265 D22 3.11487 0.00029 -0.01008 0.03061 0.02053 3.13541 D23 -0.02776 0.00015 -0.00822 0.02031 0.01209 -0.01567 D24 -0.01183 0.00015 -0.00181 0.00546 0.00365 -0.00818 D25 3.12873 0.00001 0.00005 -0.00485 -0.00479 3.12393 D26 3.11487 0.00029 -0.01008 0.03062 0.02053 3.13541 D27 -0.02776 0.00015 -0.00822 0.02031 0.01209 -0.01567 D28 -0.01183 0.00015 -0.00181 0.00546 0.00365 -0.00818 D29 3.12873 0.00001 0.00006 -0.00485 -0.00480 3.12393 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.739898 0.001800 NO RMS Displacement 0.192546 0.001200 NO Predicted change in Energy=-1.236532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233423 1.614689 -0.195403 2 1 0 -1.789741 2.166359 -1.021048 3 1 0 -3.299039 1.545959 -0.394198 4 6 0 -1.998675 2.405541 1.110440 5 1 0 -0.932316 2.529399 1.275714 6 1 0 -2.421468 3.400975 0.995364 7 6 0 -1.628102 0.234951 -0.138697 8 1 0 -0.589434 0.205157 0.146124 9 6 0 -2.631713 1.732525 2.301917 10 1 0 -3.674105 1.486452 2.184837 11 6 0 -2.265616 -0.885487 -0.402721 12 1 0 -1.780273 -1.841651 -0.351196 13 1 0 -3.305742 -0.902573 -0.674899 14 6 0 -2.013290 1.438995 3.425709 15 1 0 -2.517970 0.963035 4.244991 16 1 0 -0.970516 1.652253 3.578604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087605 0.000000 3 H 1.086176 1.748089 0.000000 4 C 1.544597 2.155018 2.166509 0.000000 5 H 2.166509 2.478325 3.058944 1.086176 0.000000 6 H 2.155018 2.447300 2.478325 1.087605 1.748089 7 C 1.507748 2.129555 2.139171 2.531625 2.783732 8 H 2.192286 2.578631 3.071099 2.785238 2.606844 9 C 2.531625 3.455319 2.783732 1.507748 2.139171 10 H 2.785238 3.780318 2.606844 2.192286 3.071099 11 C 2.508963 3.150007 2.641962 3.632048 4.031907 12 H 3.489399 4.063611 3.712735 4.496968 4.740458 13 H 2.777839 3.440410 2.464578 3.979884 4.606134 14 C 3.632048 4.511394 4.031907 2.508963 2.641962 15 H 4.496968 5.450640 4.740458 3.489399 3.712735 16 H 3.979884 4.700238 4.606134 2.777839 2.464578 6 7 8 9 10 6 H 0.000000 7 C 3.455319 0.000000 8 H 3.780318 1.077423 0.000000 9 C 2.129555 3.034231 3.339341 0.000000 10 H 2.578632 3.339340 3.913216 1.077423 0.000000 11 C 4.511395 1.315870 2.073722 3.781941 3.782247 12 H 5.450641 2.092986 2.419680 4.531964 4.592858 13 H 4.700238 2.096652 3.046222 4.032306 3.744493 14 C 3.150007 3.781941 3.782247 1.315870 2.073722 15 H 4.063612 4.531963 4.592857 2.092986 2.419680 16 H 3.440410 4.032306 3.744493 2.096652 3.046222 11 12 13 14 15 11 C 0.000000 12 H 1.073529 0.000000 13 H 1.075283 1.820359 0.000000 14 C 4.485951 5.008188 4.895749 0.000000 15 H 5.008188 5.434648 5.320376 1.073529 0.000000 16 H 4.895749 5.320376 5.483859 1.075283 1.820359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760499 1.068977 -0.134483 2 1 0 1.188966 1.974366 0.289274 3 1 0 0.942089 1.101238 -1.204887 4 6 0 -0.760499 1.068977 0.134483 5 1 0 -0.942089 1.101238 1.204887 6 1 0 -1.188966 1.974366 -0.289274 7 6 0 1.442613 -0.132327 0.469581 8 1 0 1.238140 -0.293769 1.515033 9 6 0 -1.442613 -0.132327 -0.469581 10 1 0 -1.238140 -0.293769 -1.515032 11 6 0 2.236028 -0.959804 -0.176398 12 1 0 2.699771 -1.797906 0.308361 13 1 0 2.454031 -0.845001 -1.223073 14 6 0 -2.236028 -0.959804 0.176398 15 1 0 -2.699771 -1.797907 -0.308361 16 1 0 -2.454031 -0.845002 1.223073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8927764 2.1434016 1.7621953 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 218.5937678206 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) = -231.691542598 A.U. after 13 cycles Convg = 0.2160D-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 -0.002101968 -0.000541683 -0.002954051 2 1 0.000287507 0.000116952 0.000572514 3 1 0.000577594 -0.000384042 0.000425855 4 6 0.002126128 0.002331839 0.001865571 5 1 -0.000590115 -0.000543295 0.000138018 6 1 -0.000291984 -0.000448775 -0.000370748 7 6 0.000908818 -0.000530646 0.000555534 8 1 -0.000236196 -0.000524367 -0.000739944 9 6 -0.000925678 -0.000719375 0.000204482 10 1 0.000234656 0.000411059 0.000808872 11 6 -0.000831182 -0.000682772 0.000351493 12 1 0.000590610 0.000427474 0.000196219 13 1 0.000470036 0.001006352 -0.000245038 14 6 0.000813304 -0.000642502 0.000454294 15 1 -0.000584385 0.000034096 -0.000476851 16 1 -0.000447144 0.000689688 -0.000786219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954051 RMS 0.000912040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002174015 RMS 0.000524132 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= 8.59D-01 RLast= 8.32D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00183 0.00237 0.00255 0.01266 0.01316 Eigenvalues --- 0.02681 0.02682 0.02705 0.02726 0.03981 Eigenvalues --- 0.03984 0.05321 0.05379 0.09119 0.09677 Eigenvalues --- 0.12719 0.12742 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16364 0.21254 0.21945 Eigenvalues --- 0.22000 0.22486 0.27365 0.28519 0.30840 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37304 0.37709 Eigenvalues --- 0.53930 0.615671000.000001000.000001000.00000 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=-1.91896058D-04. Quartic linear search produced a step of 0.08854. Iteration 1 RMS(Cart)= 0.04827493 RMS(Int)= 0.00112801 Iteration 2 RMS(Cart)= 0.00139328 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05528 -0.00026 0.00009 -0.00085 -0.00076 2.05451 R2 2.05258 -0.00062 0.00012 -0.00166 -0.00153 2.05104 R3 2.91886 0.00217 -0.00009 0.00681 0.00672 2.92559 R4 2.84923 0.00064 -0.00138 0.00283 0.00145 2.85068 R5 2.05258 -0.00062 0.00012 -0.00166 -0.00153 2.05104 R6 2.05528 -0.00026 0.00009 -0.00085 -0.00076 2.05451 R7 2.84923 0.00064 -0.00138 0.00283 0.00145 2.85068 R8 2.03604 -0.00041 0.00024 -0.00100 -0.00076 2.03528 R9 2.48663 -0.00081 0.00021 -0.00099 -0.00078 2.48586 R10 2.03604 -0.00041 0.00024 -0.00100 -0.00076 2.03528 R11 2.48663 -0.00081 0.00021 -0.00099 -0.00078 2.48586 R12 2.02868 -0.00010 0.00005 -0.00034 -0.00028 2.02839 R13 2.03199 -0.00041 0.00007 -0.00100 -0.00093 2.03106 R14 2.02868 -0.00010 0.00005 -0.00034 -0.00028 2.02839 R15 2.03199 -0.00041 0.00007 -0.00100 -0.00093 2.03106 A1 1.86855 0.00034 -0.00076 0.00506 0.00431 1.87286 A2 1.89662 -0.00037 -0.00030 -0.00419 -0.00450 1.89212 A3 1.90598 0.00003 -0.00008 0.00058 0.00049 1.90647 A4 1.91371 -0.00004 0.00036 -0.00052 -0.00016 1.91356 A5 1.92075 -0.00020 0.00079 -0.00060 0.00019 1.92093 A6 1.95598 0.00025 -0.00006 -0.00013 -0.00019 1.95579 A7 1.91371 -0.00004 0.00036 -0.00052 -0.00016 1.91356 A8 1.89662 -0.00037 -0.00030 -0.00419 -0.00450 1.89212 A9 1.95598 0.00025 -0.00006 -0.00013 -0.00019 1.95579 A10 1.86855 0.00034 -0.00076 0.00506 0.00431 1.87286 A11 1.92075 -0.00020 0.00079 -0.00060 0.00019 1.92093 A12 1.90598 0.00003 -0.00008 0.00058 0.00049 1.90647 A13 2.00676 0.00106 -0.00094 0.00589 0.00492 2.01167 A14 2.18601 -0.00093 0.00090 -0.00446 -0.00359 2.18242 A15 2.09042 -0.00013 0.00005 -0.00141 -0.00139 2.08903 A16 2.00676 0.00106 -0.00094 0.00589 0.00492 2.01167 A17 2.18601 -0.00093 0.00090 -0.00446 -0.00359 2.18242 A18 2.09042 -0.00013 0.00005 -0.00141 -0.00139 2.08903 A19 2.12908 -0.00036 0.00041 -0.00225 -0.00187 2.12721 A20 2.13289 -0.00080 0.00065 -0.00481 -0.00419 2.12870 A21 2.02118 0.00116 -0.00106 0.00718 0.00608 2.02727 A22 2.12908 -0.00036 0.00041 -0.00225 -0.00187 2.12721 A23 2.13289 -0.00080 0.00065 -0.00481 -0.00419 2.12870 A24 2.02118 0.00116 -0.00106 0.00718 0.00608 2.02727 D1 -1.04157 -0.00012 0.00040 -0.04019 -0.03979 -1.08136 D2 0.99536 0.00005 -0.00047 -0.03679 -0.03727 0.95809 D3 3.10325 0.00000 -0.00081 -0.03897 -0.03978 3.06347 D4 -3.07851 -0.00029 0.00128 -0.04359 -0.04231 -3.12081 D5 -1.04157 -0.00012 0.00040 -0.04019 -0.03979 -1.08136 D6 1.06632 -0.00017 0.00007 -0.04237 -0.04230 1.02401 D7 1.06632 -0.00017 0.00007 -0.04237 -0.04230 1.02401 D8 3.10325 0.00000 -0.00081 -0.03897 -0.03978 3.06347 D9 -1.07204 -0.00005 -0.00115 -0.04115 -0.04230 -1.11434 D10 1.19086 -0.00038 -0.02048 -0.04375 -0.06424 1.12662 D11 -1.95265 -0.00023 -0.02191 -0.02860 -0.05050 -2.00315 D12 -3.04597 -0.00007 -0.02098 -0.03761 -0.05861 -3.10457 D13 0.09372 0.00008 -0.02242 -0.02246 -0.04487 0.04884 D14 -0.91161 -0.00010 -0.02001 -0.03879 -0.05881 -0.97041 D15 2.22807 0.00005 -0.02144 -0.02364 -0.04507 2.18300 D16 -0.91161 -0.00010 -0.02001 -0.03879 -0.05881 -0.97041 D17 2.22807 0.00005 -0.02144 -0.02364 -0.04507 2.18300 D18 -3.04597 -0.00007 -0.02098 -0.03762 -0.05861 -3.10457 D19 0.09371 0.00008 -0.02242 -0.02246 -0.04487 0.04884 D20 1.19086 -0.00038 -0.02048 -0.04375 -0.06424 1.12662 D21 -1.95265 -0.00023 -0.02191 -0.02860 -0.05050 -2.00315 D22 3.13541 -0.00007 0.00182 -0.00936 -0.00752 3.12788 D23 -0.01567 0.00029 0.00107 0.00619 0.00728 -0.00838 D24 -0.00818 0.00009 0.00032 0.00647 0.00678 -0.00140 D25 3.12393 0.00045 -0.00042 0.02202 0.02158 -3.13767 D26 3.13541 -0.00007 0.00182 -0.00936 -0.00752 3.12788 D27 -0.01567 0.00029 0.00107 0.00619 0.00728 -0.00838 D28 -0.00818 0.00009 0.00032 0.00647 0.00678 -0.00140 D29 3.12393 0.00045 -0.00042 0.02203 0.02159 -3.13767 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.169278 0.001800 NO RMS Displacement 0.048473 0.001200 NO Predicted change in Energy=-1.137113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237102 1.615599 -0.197387 2 1 0 -1.810653 2.178795 -1.023800 3 1 0 -3.303560 1.531071 -0.380527 4 6 0 -1.994956 2.407649 1.110589 5 1 0 -0.928252 2.510326 1.282694 6 1 0 -2.400284 3.408725 0.985841 7 6 0 -1.609255 0.244636 -0.153983 8 1 0 -0.553693 0.229084 0.059381 9 6 0 -2.650181 1.750920 2.300129 10 1 0 -3.708326 1.575167 2.203089 11 6 0 -2.247911 -0.885677 -0.365980 12 1 0 -1.746889 -1.834427 -0.334490 13 1 0 -3.299742 -0.912431 -0.585321 14 6 0 -2.031435 1.406640 3.408756 15 1 0 -2.551403 0.952186 4.230490 16 1 0 -0.977782 1.568316 3.546058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087201 0.000000 3 H 1.085366 1.749891 0.000000 4 C 1.548154 2.154520 2.168931 0.000000 5 H 2.168931 2.491677 3.060610 1.085366 0.000000 6 H 2.154520 2.428795 2.491677 1.087201 1.749891 7 C 1.508515 2.130286 2.139371 2.535061 2.767879 8 H 2.195955 2.560196 3.074160 2.815745 2.615502 9 C 2.535061 3.454907 2.767879 1.508515 2.139371 10 H 2.815746 3.791878 2.615503 2.195955 3.074160 11 C 2.506974 3.164634 2.637285 3.618043 3.999057 12 H 3.487375 4.072489 3.708358 4.488318 4.707688 13 H 2.769591 3.459094 2.452072 3.949874 4.563848 14 C 3.618043 4.504722 3.999057 2.506974 2.637285 15 H 4.488318 5.446176 4.707688 3.487375 3.708358 16 H 3.949875 4.685079 4.563848 2.769591 2.452071 6 7 8 9 10 6 H 0.000000 7 C 3.454907 0.000000 8 H 3.791878 1.077022 0.000000 9 C 2.130286 3.061875 3.425230 0.000000 10 H 2.560196 3.425230 4.044643 1.077022 0.000000 11 C 4.504722 1.315458 2.072196 3.771153 3.845605 12 H 5.446176 2.091417 2.415973 4.540029 4.681012 13 H 4.685078 2.093467 3.042940 3.980099 3.759031 14 C 3.164634 3.771154 3.845605 1.315458 2.072196 15 H 4.072489 4.540030 4.681012 2.091417 2.415973 16 H 3.459094 3.980099 3.759031 2.093467 3.042940 11 12 13 14 15 11 C 0.000000 12 H 1.073379 0.000000 13 H 1.074791 1.823279 0.000000 14 C 4.421562 4.959574 4.789504 0.000000 15 H 4.959575 5.408465 5.218126 1.073379 0.000000 16 H 4.789504 5.218126 5.349196 1.074791 1.823279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759678 1.070927 0.148608 2 1 0 -1.187941 1.986364 -0.252105 3 1 0 -0.921431 1.081548 1.221801 4 6 0 0.759678 1.070927 -0.148608 5 1 0 0.921431 1.081548 -1.221801 6 1 0 1.187941 1.986364 0.252105 7 6 0 -1.457596 -0.115711 -0.468172 8 1 0 -1.321646 -0.227666 -1.530697 9 6 0 1.457596 -0.115711 0.468172 10 1 0 1.321646 -0.227665 1.530698 11 6 0 -2.202781 -0.978665 0.187906 12 1 0 -2.686925 -1.799844 -0.305464 13 1 0 -2.365949 -0.899708 1.247301 14 6 0 2.202781 -0.978665 -0.187906 15 1 0 2.686925 -1.799843 0.305464 16 1 0 2.365950 -0.899707 -1.247301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7947524 2.1687476 1.7755475 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 218.6468436665 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) = -231.691646343 A.U. after 13 cycles Convg = 0.2159D-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 -0.000250233 -0.000370152 -0.000939983 2 1 0.000113979 -0.000105410 0.000077740 3 1 0.000227801 -0.000199436 0.000270373 4 6 0.000254151 0.000659203 0.000764172 5 1 -0.000234910 -0.000327258 0.000049883 6 1 -0.000116967 -0.000115259 0.000056440 7 6 0.000372437 0.000250521 -0.000804852 8 1 -0.000207470 -0.000048423 0.000327009 9 6 -0.000357773 0.000837155 0.000143589 10 1 0.000202550 -0.000316700 -0.000105040 11 6 -0.000296538 -0.000476987 -0.000542086 12 1 0.000095895 0.000106065 0.000338700 13 1 0.000052119 0.000257124 0.000310591 14 6 0.000293540 0.000256054 0.000676493 15 1 -0.000097831 -0.000250034 -0.000251195 16 1 -0.000050751 -0.000156464 -0.000371835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939983 RMS 0.000364554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001096455 RMS 0.000217601 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= 9.12D-01 RLast= 2.27D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00237 0.00253 0.01262 0.01552 Eigenvalues --- 0.02681 0.02681 0.02681 0.03351 0.03995 Eigenvalues --- 0.04068 0.05228 0.05335 0.09102 0.09669 Eigenvalues --- 0.12711 0.12755 0.14977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16090 0.20760 0.21955 Eigenvalues --- 0.22000 0.22523 0.27376 0.28519 0.29177 Eigenvalues --- 0.36902 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37239 0.37553 Eigenvalues --- 0.53930 0.614491000.000001000.000001000.00000 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=-5.76604672D-05. Quartic linear search produced a step of -0.00977. Iteration 1 RMS(Cart)= 0.02314208 RMS(Int)= 0.00020063 Iteration 2 RMS(Cart)= 0.00031410 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 -0.00007 0.00001 -0.00043 -0.00042 2.05409 R2 2.05104 -0.00025 0.00001 -0.00097 -0.00096 2.05009 R3 2.92559 0.00110 -0.00007 0.00479 0.00473 2.93031 R4 2.85068 -0.00008 -0.00001 0.00026 0.00025 2.85093 R5 2.05104 -0.00025 0.00001 -0.00097 -0.00096 2.05009 R6 2.05451 -0.00007 0.00001 -0.00043 -0.00042 2.05409 R7 2.85068 -0.00008 -0.00001 0.00026 0.00025 2.85093 R8 2.03528 -0.00014 0.00001 -0.00042 -0.00041 2.03486 R9 2.48586 0.00015 0.00001 0.00039 0.00040 2.48625 R10 2.03528 -0.00014 0.00001 -0.00042 -0.00041 2.03486 R11 2.48586 0.00015 0.00001 0.00039 0.00040 2.48625 R12 2.02839 -0.00004 0.00000 -0.00020 -0.00020 2.02819 R13 2.03106 -0.00012 0.00001 -0.00044 -0.00043 2.03063 R14 2.02839 -0.00004 0.00000 -0.00020 -0.00020 2.02819 R15 2.03106 -0.00012 0.00001 -0.00044 -0.00043 2.03063 A1 1.87286 0.00016 -0.00004 0.00324 0.00320 1.87606 A2 1.89212 0.00001 0.00004 -0.00094 -0.00090 1.89123 A3 1.90647 -0.00011 0.00000 0.00044 0.00044 1.90691 A4 1.91356 -0.00012 0.00000 -0.00159 -0.00158 1.91197 A5 1.92093 -0.00016 0.00000 -0.00135 -0.00135 1.91958 A6 1.95579 0.00023 0.00000 0.00035 0.00035 1.95614 A7 1.91356 -0.00012 0.00000 -0.00159 -0.00158 1.91197 A8 1.89212 0.00001 0.00004 -0.00094 -0.00090 1.89123 A9 1.95579 0.00023 0.00000 0.00035 0.00035 1.95614 A10 1.87286 0.00016 -0.00004 0.00324 0.00320 1.87606 A11 1.92093 -0.00016 0.00000 -0.00135 -0.00135 1.91958 A12 1.90647 -0.00011 0.00000 0.00044 0.00044 1.90691 A13 2.01167 0.00013 -0.00005 0.00169 0.00160 2.01327 A14 2.18242 -0.00020 0.00004 -0.00167 -0.00167 2.18075 A15 2.08903 0.00007 0.00001 0.00015 0.00012 2.08915 A16 2.01167 0.00013 -0.00005 0.00169 0.00160 2.01327 A17 2.18242 -0.00020 0.00004 -0.00167 -0.00167 2.18075 A18 2.08903 0.00007 0.00001 0.00015 0.00012 2.08915 A19 2.12721 -0.00009 0.00002 -0.00094 -0.00095 2.12626 A20 2.12870 -0.00023 0.00004 -0.00219 -0.00217 2.12653 A21 2.02727 0.00032 -0.00006 0.00318 0.00310 2.03037 A22 2.12721 -0.00009 0.00002 -0.00094 -0.00095 2.12626 A23 2.12870 -0.00023 0.00004 -0.00219 -0.00217 2.12653 A24 2.02727 0.00032 -0.00006 0.00318 0.00310 2.03037 D1 -1.08136 -0.00006 0.00039 -0.01691 -0.01652 -1.09788 D2 0.95809 0.00007 0.00036 -0.01444 -0.01408 0.94402 D3 3.06347 0.00008 0.00039 -0.01430 -0.01391 3.04956 D4 -3.12081 -0.00019 0.00041 -0.01938 -0.01896 -3.13978 D5 -1.08136 -0.00006 0.00039 -0.01691 -0.01652 -1.09788 D6 1.02401 -0.00005 0.00041 -0.01677 -0.01635 1.00766 D7 1.02401 -0.00005 0.00041 -0.01677 -0.01635 1.00766 D8 3.06347 0.00008 0.00039 -0.01430 -0.01391 3.04956 D9 -1.11434 0.00009 0.00041 -0.01416 -0.01375 -1.12809 D10 1.12662 0.00014 0.00063 -0.01216 -0.01153 1.11510 D11 -2.00315 -0.00015 0.00049 -0.02886 -0.02837 -2.03152 D12 -3.10457 0.00018 0.00057 -0.00875 -0.00817 -3.11274 D13 0.04884 -0.00011 0.00044 -0.02545 -0.02501 0.02383 D14 -0.97041 0.00006 0.00057 -0.01149 -0.01092 -0.98133 D15 2.18300 -0.00023 0.00044 -0.02820 -0.02776 2.15524 D16 -0.97041 0.00006 0.00057 -0.01149 -0.01091 -0.98133 D17 2.18300 -0.00023 0.00044 -0.02820 -0.02776 2.15524 D18 -3.10457 0.00018 0.00057 -0.00874 -0.00817 -3.11274 D19 0.04884 -0.00011 0.00044 -0.02545 -0.02501 0.02383 D20 1.12662 0.00014 0.00063 -0.01215 -0.01152 1.11510 D21 -2.00315 -0.00015 0.00049 -0.02886 -0.02837 -2.03152 D22 3.12788 0.00041 0.00007 0.01708 0.01715 -3.13815 D23 -0.00838 -0.00009 -0.00007 0.00389 0.00381 -0.00457 D24 -0.00140 0.00011 -0.00007 -0.00032 -0.00038 -0.00178 D25 -3.13767 -0.00039 -0.00021 -0.01351 -0.01372 3.13180 D26 3.12788 0.00041 0.00007 0.01709 0.01716 -3.13815 D27 -0.00838 -0.00009 -0.00007 0.00389 0.00381 -0.00457 D28 -0.00140 0.00011 -0.00007 -0.00032 -0.00038 -0.00178 D29 -3.13767 -0.00039 -0.00021 -0.01351 -0.01372 3.13180 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.092074 0.001800 NO RMS Displacement 0.023274 0.001200 NO Predicted change in Energy=-2.912064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237004 1.619970 -0.201532 2 1 0 -1.816570 2.187235 -1.027950 3 1 0 -3.303387 1.527928 -0.378373 4 6 0 -1.994918 2.413341 1.108615 5 1 0 -0.928513 2.506971 1.284490 6 1 0 -2.394152 3.416175 0.980330 7 6 0 -1.600986 0.252512 -0.162139 8 1 0 -0.542823 0.241746 0.037059 9 6 0 -2.658195 1.761948 2.296791 10 1 0 -3.718676 1.601020 2.201991 11 6 0 -2.241525 -0.882130 -0.344561 12 1 0 -1.738356 -1.829215 -0.302538 13 1 0 -3.298365 -0.911986 -0.536597 14 6 0 -2.038006 1.389384 3.395674 15 1 0 -2.560214 0.926387 4.211056 16 1 0 -0.979734 1.525294 3.523224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086978 0.000000 3 H 1.084858 1.751360 0.000000 4 C 1.550654 2.155886 2.169604 0.000000 5 H 2.169604 2.497651 3.060011 1.084858 0.000000 6 H 2.155886 2.424270 2.497651 1.086978 1.751360 7 C 1.508646 2.130553 2.138133 2.537554 2.761800 8 H 2.196971 2.557657 3.073689 2.823586 2.614591 9 C 2.537554 3.455880 2.761800 1.508646 2.138133 10 H 2.823586 3.793966 2.614591 2.196971 3.073689 11 C 2.506189 3.173107 2.633832 3.610078 3.982940 12 H 3.486507 4.082182 3.704792 4.478444 4.687965 13 H 2.765784 3.470204 2.445044 3.932365 4.541126 14 C 3.610078 4.500450 3.982940 2.506189 2.633832 15 H 4.478444 5.439663 4.687965 3.486507 3.704792 16 H 3.932365 4.674574 4.541126 2.765784 2.445044 6 7 8 9 10 6 H 0.000000 7 C 3.455880 0.000000 8 H 3.793966 1.076803 0.000000 9 C 2.130553 3.072853 3.448507 0.000000 10 H 2.557657 3.448507 4.076838 1.076803 0.000000 11 C 4.500450 1.315667 2.072274 3.760518 3.851355 12 H 5.439663 2.090974 2.415265 4.527590 4.686241 13 H 4.674574 2.092217 3.041906 3.948143 3.740552 14 C 3.173107 3.760518 3.851355 1.315667 2.072274 15 H 4.082182 4.527589 4.686241 2.090974 2.415265 16 H 3.470204 3.948142 3.740552 2.092217 3.041906 11 12 13 14 15 11 C 0.000000 12 H 1.073273 0.000000 13 H 1.074561 1.824753 0.000000 14 C 4.380702 4.911816 4.727321 0.000000 15 H 4.911816 5.351759 5.144385 1.073273 0.000000 16 H 4.727321 5.144385 5.272431 1.074561 1.824753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760120 1.074875 -0.152806 2 1 0 1.188221 1.993722 0.239585 3 1 0 0.914500 1.075804 -1.226624 4 6 0 -0.760120 1.074875 0.152806 5 1 0 -0.914500 1.075804 1.226624 6 1 0 -1.188221 1.993722 -0.239585 7 6 0 1.463362 -0.106589 0.468165 8 1 0 1.342968 -0.207067 1.533489 9 6 0 -1.463362 -0.106589 -0.468165 10 1 0 -1.342968 -0.207067 -1.533489 11 6 0 2.181857 -0.988630 -0.192704 12 1 0 2.658942 -1.813832 0.300598 13 1 0 2.317298 -0.926565 -1.256887 14 6 0 -2.181857 -0.988630 0.192704 15 1 0 -2.658942 -1.813833 -0.300598 16 1 0 -2.317298 -0.926565 1.256887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7298031 2.1904326 1.7856559 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 218.7433088962 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) = -231.691661773 A.U. after 13 cycles Convg = 0.2141D-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 0.000261834 -0.000187976 -0.000283838 2 1 -0.000082633 0.000024829 -0.000013945 3 1 -0.000028448 0.000001936 -0.000059026 4 6 -0.000262078 0.000170714 0.000294369 5 1 0.000029185 0.000052728 0.000025787 6 1 0.000083272 0.000022180 -0.000014638 7 6 -0.000302961 0.000077911 0.000533960 8 1 0.000047387 0.000075737 -0.000183578 9 6 0.000298030 -0.000444211 -0.000311296 10 1 -0.000043686 0.000198760 0.000016695 11 6 0.000009282 0.000045932 0.000299802 12 1 -0.000007006 -0.000020554 -0.000203030 13 1 0.000019221 -0.000053441 -0.000150767 14 6 -0.000011962 -0.000244863 -0.000178873 15 1 0.000009028 0.000170664 0.000111777 16 1 -0.000018465 0.000109654 0.000116602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533960 RMS 0.000180375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251459 RMS 0.000097335 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= 5.30D-01 RLast= 9.14D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00170 0.00237 0.00260 0.01261 0.01666 Eigenvalues --- 0.02681 0.02682 0.02717 0.03851 0.04002 Eigenvalues --- 0.04253 0.05204 0.05341 0.09097 0.09645 Eigenvalues --- 0.12698 0.12708 0.14880 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16125 0.20901 0.21963 Eigenvalues --- 0.22000 0.22920 0.27539 0.28009 0.28519 Eigenvalues --- 0.36792 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37238 0.37540 Eigenvalues --- 0.53930 0.614241000.000001000.000001000.00000 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=-2.47674345D-06. Quartic linear search produced a step of -0.31746. Iteration 1 RMS(Cart)= 0.00607498 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 -0.00001 0.00013 -0.00012 0.00001 2.05411 R2 2.05009 0.00004 0.00030 -0.00022 0.00009 2.05017 R3 2.93031 0.00008 -0.00150 0.00171 0.00021 2.93052 R4 2.85093 -0.00020 -0.00008 -0.00055 -0.00063 2.85030 R5 2.05009 0.00004 0.00030 -0.00022 0.00009 2.05017 R6 2.05409 -0.00001 0.00013 -0.00012 0.00001 2.05411 R7 2.85093 -0.00020 -0.00008 -0.00055 -0.00063 2.85030 R8 2.03486 0.00001 0.00013 -0.00012 0.00002 2.03488 R9 2.48625 0.00002 -0.00013 0.00019 0.00006 2.48631 R10 2.03486 0.00001 0.00013 -0.00012 0.00002 2.03488 R11 2.48625 0.00002 -0.00013 0.00019 0.00006 2.48631 R12 2.02819 0.00001 0.00006 -0.00004 0.00002 2.02822 R13 2.03063 0.00001 0.00014 -0.00011 0.00003 2.03065 R14 2.02819 0.00001 0.00006 -0.00004 0.00002 2.02822 R15 2.03063 0.00001 0.00014 -0.00011 0.00003 2.03065 A1 1.87606 -0.00007 -0.00102 0.00060 -0.00041 1.87565 A2 1.89123 0.00006 0.00029 0.00055 0.00083 1.89206 A3 1.90691 0.00013 -0.00014 0.00083 0.00069 1.90760 A4 1.91197 0.00009 0.00050 -0.00046 0.00005 1.91202 A5 1.91958 0.00002 0.00043 -0.00098 -0.00055 1.91903 A6 1.95614 -0.00022 -0.00011 -0.00048 -0.00059 1.95555 A7 1.91197 0.00009 0.00050 -0.00046 0.00005 1.91202 A8 1.89123 0.00006 0.00029 0.00055 0.00083 1.89206 A9 1.95614 -0.00022 -0.00011 -0.00048 -0.00059 1.95555 A10 1.87606 -0.00007 -0.00102 0.00060 -0.00041 1.87565 A11 1.91958 0.00002 0.00043 -0.00098 -0.00055 1.91903 A12 1.90691 0.00013 -0.00014 0.00083 0.00069 1.90760 A13 2.01327 -0.00011 -0.00051 -0.00012 -0.00062 2.01265 A14 2.18075 0.00010 0.00053 -0.00012 0.00042 2.18117 A15 2.08915 0.00002 -0.00004 0.00024 0.00020 2.08936 A16 2.01327 -0.00011 -0.00051 -0.00012 -0.00062 2.01265 A17 2.18075 0.00010 0.00053 -0.00012 0.00042 2.18117 A18 2.08915 0.00002 -0.00004 0.00024 0.00020 2.08936 A19 2.12626 0.00003 0.00030 -0.00011 0.00019 2.12645 A20 2.12653 0.00005 0.00069 -0.00040 0.00029 2.12682 A21 2.03037 -0.00008 -0.00098 0.00052 -0.00046 2.02991 A22 2.12626 0.00003 0.00030 -0.00011 0.00019 2.12645 A23 2.12653 0.00005 0.00069 -0.00040 0.00029 2.12682 A24 2.03037 -0.00008 -0.00098 0.00052 -0.00046 2.02991 D1 -1.09788 -0.00002 0.00524 0.00165 0.00690 -1.09098 D2 0.94402 -0.00002 0.00447 0.00243 0.00690 0.95092 D3 3.04956 0.00004 0.00442 0.00354 0.00796 3.05752 D4 -3.13978 -0.00002 0.00602 0.00087 0.00689 -3.13288 D5 -1.09788 -0.00002 0.00524 0.00165 0.00690 -1.09098 D6 1.00766 0.00004 0.00519 0.00276 0.00795 1.01561 D7 1.00766 0.00004 0.00519 0.00276 0.00795 1.01561 D8 3.04956 0.00004 0.00442 0.00354 0.00796 3.05752 D9 -1.12809 0.00009 0.00436 0.00465 0.00901 -1.11907 D10 1.11510 -0.00007 0.00366 -0.00322 0.00044 1.11553 D11 -2.03152 0.00008 0.00901 -0.00265 0.00636 -2.02516 D12 -3.11274 -0.00007 0.00259 -0.00257 0.00003 -3.11272 D13 0.02383 0.00009 0.00794 -0.00199 0.00595 0.02978 D14 -0.98133 -0.00009 0.00347 -0.00417 -0.00070 -0.98203 D15 2.15524 0.00007 0.00881 -0.00359 0.00522 2.16047 D16 -0.98133 -0.00009 0.00347 -0.00417 -0.00070 -0.98203 D17 2.15524 0.00007 0.00881 -0.00359 0.00522 2.16047 D18 -3.11274 -0.00007 0.00259 -0.00257 0.00003 -3.11272 D19 0.02383 0.00009 0.00794 -0.00199 0.00595 0.02978 D20 1.11510 -0.00007 0.00366 -0.00322 0.00043 1.11553 D21 -2.03152 0.00008 0.00901 -0.00265 0.00636 -2.02516 D22 -3.13815 -0.00025 -0.00545 -0.00115 -0.00659 3.13845 D23 -0.00457 0.00005 -0.00121 0.00004 -0.00117 -0.00574 D24 -0.00178 -0.00009 0.00012 -0.00055 -0.00043 -0.00221 D25 3.13180 0.00021 0.00436 0.00064 0.00499 3.13679 D26 -3.13815 -0.00025 -0.00545 -0.00115 -0.00659 3.13845 D27 -0.00457 0.00005 -0.00121 0.00004 -0.00117 -0.00574 D28 -0.00178 -0.00009 0.00012 -0.00055 -0.00043 -0.00221 D29 3.13180 0.00021 0.00436 0.00064 0.00499 3.13679 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.020779 0.001800 NO RMS Displacement 0.006070 0.001200 NO Predicted change in Energy=-5.457656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235536 1.619596 -0.201640 2 1 0 -1.811458 2.184950 -1.027516 3 1 0 -3.301518 1.529458 -0.382120 4 6 0 -1.996392 2.413294 1.108979 5 1 0 -0.930306 2.511038 1.284834 6 1 0 -2.399313 3.414839 0.982097 7 6 0 -1.603360 0.250857 -0.157942 8 1 0 -0.545931 0.238309 0.045062 9 6 0 -2.655904 1.757413 2.296357 10 1 0 -3.715732 1.592274 2.201396 11 6 0 -2.244544 -0.882351 -0.347119 12 1 0 -1.742713 -1.830260 -0.307394 13 1 0 -3.299884 -0.910275 -0.547593 14 6 0 -2.034961 1.391493 3.397084 15 1 0 -2.555820 0.930131 4.214270 16 1 0 -0.978050 1.535812 3.526783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086986 0.000000 3 H 1.084904 1.751138 0.000000 4 C 1.550764 2.156607 2.169769 0.000000 5 H 2.169769 2.495941 3.060209 1.084904 0.000000 6 H 2.156607 2.428321 2.495941 1.086986 1.751138 7 C 1.508311 2.130770 2.137480 2.536867 2.764601 8 H 2.196265 2.557615 3.072916 2.822466 2.617265 9 C 2.536867 3.456011 2.764601 1.508311 2.137480 10 H 2.822466 3.795181 2.617265 2.196265 3.072916 11 C 2.506189 3.171567 2.633485 3.611520 3.988180 12 H 3.486483 4.079855 3.704479 4.480872 4.694898 13 H 2.766363 3.467875 2.445339 3.935661 4.547314 14 C 3.611520 4.500735 3.988180 2.506189 2.633485 15 H 4.480872 5.441045 4.694898 3.486483 3.704479 16 H 3.935661 4.675210 4.547314 2.766363 2.445339 6 7 8 9 10 6 H 0.000000 7 C 3.456011 0.000000 8 H 3.795181 1.076812 0.000000 9 C 2.130770 3.066128 3.439185 0.000000 10 H 2.557615 3.439185 4.065788 1.076812 0.000000 11 C 4.500735 1.315700 2.072431 3.758396 3.844879 12 H 5.441045 2.091125 2.415676 4.526017 4.679804 13 H 4.675210 2.092426 3.042161 3.952128 3.740671 14 C 3.171567 3.758396 3.844879 1.315700 2.072431 15 H 4.079855 4.526017 4.679804 2.091125 2.415676 16 H 3.467875 3.952128 3.740671 2.092426 3.042161 11 12 13 14 15 11 C 0.000000 12 H 1.073286 0.000000 13 H 1.074575 1.824513 0.000000 14 C 4.385584 4.918156 4.739055 0.000000 15 H 4.918156 5.359696 5.159076 1.073286 0.000000 16 H 4.739055 5.159076 5.289120 1.074575 1.824513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760738 1.075229 0.149983 2 1 0 -1.188809 1.992204 -0.246817 3 1 0 -0.919178 1.079681 1.223246 4 6 0 0.760738 1.075229 -0.149983 5 1 0 0.919178 1.079681 -1.223246 6 1 0 1.188809 1.992204 0.246817 7 6 0 -1.459701 -0.109611 -0.468570 8 1 0 -1.335043 -0.213596 -1.533075 9 6 0 1.459701 -0.109611 0.468570 10 1 0 1.335043 -0.213596 1.533075 11 6 0 -2.184378 -0.986924 0.191908 12 1 0 -2.662912 -1.811652 -0.300811 13 1 0 -2.327986 -0.918807 1.254663 14 6 0 2.184378 -0.986924 -0.191908 15 1 0 2.662912 -1.811652 0.300811 16 1 0 2.327986 -0.918807 -1.254663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7378692 2.1894078 1.7852221 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 218.7561458697 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) = -231.691666797 A.U. after 13 cycles Convg = 0.2143D-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 -0.000058579 -0.000067000 -0.000019144 2 1 -0.000007517 -0.000006097 0.000031887 3 1 -0.000039287 0.000046966 -0.000008251 4 6 0.000057473 -0.000014982 0.000068990 5 1 0.000040301 0.000028153 -0.000037425 6 1 0.000007012 -0.000031261 -0.000009172 7 6 0.000012681 -0.000021417 -0.000032584 8 1 0.000010108 -0.000016922 0.000011397 9 6 -0.000012712 0.000019333 0.000033860 10 1 -0.000010576 -0.000017703 0.000009655 11 6 0.000058275 0.000065252 -0.000023487 12 1 -0.000011496 -0.000001747 0.000022602 13 1 -0.000009157 -0.000009376 -0.000000427 14 6 -0.000056691 0.000052010 -0.000047816 15 1 0.000011187 -0.000021096 -0.000008714 16 1 0.000008974 -0.000004112 0.000008630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068990 RMS 0.000031910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064768 RMS 0.000021639 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= 9.20D-01 RLast= 2.96D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00237 0.00274 0.01262 0.01658 Eigenvalues --- 0.02681 0.02681 0.02735 0.04005 0.04009 Eigenvalues --- 0.04602 0.05220 0.05339 0.09094 0.09661 Eigenvalues --- 0.12705 0.12834 0.15068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16180 0.20963 0.21961 Eigenvalues --- 0.22000 0.22650 0.27487 0.27824 0.28519 Eigenvalues --- 0.36856 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37243 0.37604 Eigenvalues --- 0.53930 0.615541000.000001000.000001000.00000 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=-4.53815923D-07. Quartic linear search produced a step of -0.07620. Iteration 1 RMS(Cart)= 0.00237040 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 -0.00003 0.00000 -0.00006 -0.00006 2.05404 R2 2.05017 0.00004 -0.00001 0.00011 0.00010 2.05027 R3 2.93052 0.00003 -0.00002 0.00004 0.00002 2.93054 R4 2.85030 0.00001 0.00005 -0.00003 0.00002 2.85031 R5 2.05017 0.00004 -0.00001 0.00011 0.00010 2.05027 R6 2.05411 -0.00003 0.00000 -0.00006 -0.00006 2.05404 R7 2.85030 0.00001 0.00005 -0.00003 0.00002 2.85031 R8 2.03488 0.00001 0.00000 0.00003 0.00003 2.03491 R9 2.48631 -0.00006 0.00000 -0.00011 -0.00011 2.48620 R10 2.03488 0.00001 0.00000 0.00003 0.00003 2.03491 R11 2.48631 -0.00006 0.00000 -0.00011 -0.00011 2.48620 R12 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 A1 1.87565 0.00000 0.00003 -0.00019 -0.00016 1.87549 A2 1.89206 -0.00002 -0.00006 -0.00023 -0.00029 1.89177 A3 1.90760 -0.00001 -0.00005 -0.00016 -0.00021 1.90739 A4 1.91202 -0.00001 0.00000 0.00011 0.00010 1.91212 A5 1.91903 0.00004 0.00004 0.00052 0.00056 1.91959 A6 1.95555 0.00000 0.00004 -0.00006 -0.00002 1.95553 A7 1.91202 -0.00001 0.00000 0.00011 0.00010 1.91212 A8 1.89206 -0.00002 -0.00006 -0.00023 -0.00029 1.89177 A9 1.95555 0.00000 0.00004 -0.00006 -0.00002 1.95553 A10 1.87565 0.00000 0.00003 -0.00019 -0.00016 1.87549 A11 1.91903 0.00004 0.00004 0.00052 0.00056 1.91959 A12 1.90760 -0.00001 -0.00005 -0.00016 -0.00021 1.90739 A13 2.01265 0.00002 0.00005 0.00000 0.00005 2.01270 A14 2.18117 0.00000 -0.00003 0.00007 0.00003 2.18121 A15 2.08936 -0.00002 -0.00002 -0.00007 -0.00008 2.08928 A16 2.01265 0.00002 0.00005 0.00000 0.00005 2.01270 A17 2.18117 0.00000 -0.00003 0.00007 0.00003 2.18121 A18 2.08936 -0.00002 -0.00002 -0.00007 -0.00008 2.08928 A19 2.12645 0.00000 -0.00001 0.00005 0.00003 2.12648 A20 2.12682 0.00001 -0.00002 0.00010 0.00008 2.12690 A21 2.02991 -0.00001 0.00004 -0.00015 -0.00011 2.02979 A22 2.12645 0.00000 -0.00001 0.00005 0.00003 2.12648 A23 2.12682 0.00001 -0.00002 0.00010 0.00008 2.12690 A24 2.02991 -0.00001 0.00004 -0.00015 -0.00011 2.02979 D1 -1.09098 0.00002 -0.00053 0.00014 -0.00038 -1.09136 D2 0.95092 0.00000 -0.00053 -0.00016 -0.00069 0.95023 D3 3.05752 -0.00003 -0.00061 -0.00055 -0.00116 3.05636 D4 -3.13288 0.00004 -0.00053 0.00045 -0.00008 -3.13296 D5 -1.09098 0.00002 -0.00053 0.00014 -0.00038 -1.09136 D6 1.01561 0.00000 -0.00061 -0.00025 -0.00085 1.01476 D7 1.01561 0.00000 -0.00061 -0.00025 -0.00085 1.01476 D8 3.05752 -0.00003 -0.00061 -0.00055 -0.00116 3.05636 D9 -1.11907 -0.00005 -0.00069 -0.00094 -0.00163 -1.12070 D10 1.11553 -0.00001 -0.00003 0.00258 0.00255 1.11808 D11 -2.02516 -0.00001 -0.00048 0.00307 0.00259 -2.02257 D12 -3.11272 0.00001 0.00000 0.00255 0.00255 -3.11017 D13 0.02978 0.00000 -0.00045 0.00305 0.00259 0.03237 D14 -0.98203 0.00002 0.00005 0.00301 0.00306 -0.97897 D15 2.16047 0.00002 -0.00040 0.00351 0.00311 2.16357 D16 -0.98203 0.00002 0.00005 0.00301 0.00306 -0.97897 D17 2.16047 0.00002 -0.00040 0.00351 0.00311 2.16357 D18 -3.11272 0.00001 0.00000 0.00255 0.00255 -3.11017 D19 0.02978 0.00000 -0.00045 0.00305 0.00259 0.03237 D20 1.11553 -0.00001 -0.00003 0.00258 0.00255 1.11808 D21 -2.02516 -0.00001 -0.00048 0.00307 0.00259 -2.02257 D22 3.13845 0.00002 0.00050 -0.00016 0.00034 3.13879 D23 -0.00574 0.00000 0.00009 -0.00003 0.00006 -0.00568 D24 -0.00221 0.00002 0.00003 0.00035 0.00038 -0.00182 D25 3.13679 -0.00001 -0.00038 0.00049 0.00011 3.13689 D26 3.13845 0.00002 0.00050 -0.00016 0.00034 3.13879 D27 -0.00574 0.00000 0.00009 -0.00003 0.00006 -0.00568 D28 -0.00221 0.00002 0.00003 0.00035 0.00038 -0.00182 D29 3.13679 -0.00001 -0.00038 0.00049 0.00011 3.13689 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008862 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-2.612983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236339 1.618846 -0.201045 2 1 0 -1.812917 2.184358 -1.027105 3 1 0 -3.302562 1.529187 -0.380666 4 6 0 -1.995611 2.412405 1.109381 5 1 0 -0.929286 2.509602 1.284418 6 1 0 -2.397871 3.414173 0.982451 7 6 0 -1.603889 0.250193 -0.158336 8 1 0 -0.546745 0.237566 0.046223 9 6 0 -2.655384 1.757447 2.297135 10 1 0 -3.714947 1.590885 2.201532 11 6 0 -2.244437 -0.882873 -0.350095 12 1 0 -1.742490 -1.830730 -0.310653 13 1 0 -3.299462 -0.910889 -0.552282 14 6 0 -2.035043 1.393897 3.398915 15 1 0 -2.556013 0.932812 4.216185 16 1 0 -0.978427 1.539701 3.529481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086952 0.000000 3 H 1.084958 1.751049 0.000000 4 C 1.550775 2.156375 2.169893 0.000000 5 H 2.169893 2.495942 3.060418 1.084958 0.000000 6 H 2.156375 2.427536 2.495942 1.086952 1.751049 7 C 1.508320 2.130598 2.137931 2.536870 2.764337 8 H 2.196316 2.558363 3.073279 2.821248 2.615648 9 C 2.536870 3.455803 2.764337 1.508320 2.137931 10 H 2.821248 3.793946 2.615648 2.196316 3.073279 11 C 2.506168 3.170561 2.634121 3.612594 3.988752 12 H 3.486471 4.079117 3.705100 4.481602 4.695108 13 H 2.766434 3.466385 2.446106 3.937694 4.548732 14 C 3.612594 4.501535 3.988752 2.506168 2.634121 15 H 4.481602 5.441567 4.695108 3.486471 3.705100 16 H 3.937694 4.677011 4.548732 2.766434 2.446106 6 7 8 9 10 6 H 0.000000 7 C 3.455803 0.000000 8 H 3.793946 1.076827 0.000000 9 C 2.130598 3.067049 3.438459 0.000000 10 H 2.558363 3.438459 4.063783 1.076827 0.000000 11 C 4.501535 1.315641 2.072344 3.761381 3.846125 12 H 5.441567 2.091089 2.415578 4.528680 4.680717 13 H 4.677011 2.092433 3.042139 3.956517 3.743660 14 C 3.170561 3.761381 3.846125 1.315641 2.072344 15 H 4.079117 4.528680 4.680717 2.091089 2.415578 16 H 3.466385 3.956517 3.743661 2.092433 3.042139 11 12 13 14 15 11 C 0.000000 12 H 1.073285 0.000000 13 H 1.074590 1.824460 0.000000 14 C 4.391196 4.923891 4.745815 0.000000 15 H 4.923891 5.365748 5.166259 1.073285 0.000000 16 H 4.745815 5.166259 5.296545 1.074590 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760635 1.074319 0.150533 2 1 0 -1.188631 1.991517 -0.245741 3 1 0 -0.918419 1.078731 1.223947 4 6 0 0.760635 1.074319 -0.150533 5 1 0 0.918419 1.078731 -1.223947 6 1 0 1.188631 1.991517 0.245741 7 6 0 -1.460216 -0.109930 -0.468474 8 1 0 -1.333928 -0.214794 -1.532716 9 6 0 1.460216 -0.109930 0.468474 10 1 0 1.333928 -0.214794 1.532716 11 6 0 -2.187253 -0.985773 0.191244 12 1 0 -2.665853 -1.810309 -0.301730 13 1 0 -2.332716 -0.916842 1.253709 14 6 0 2.187253 -0.985773 -0.191244 15 1 0 2.665853 -1.810309 0.301730 16 1 0 2.332716 -0.916842 -1.253709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465713 2.1856920 1.7834901 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 218.7312853831 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) = -231.691667002 A.U. after 8 cycles Convg = 0.7985D-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 0.000021195 -0.000010755 -0.000024205 2 1 0.000003808 0.000009607 -0.000003792 3 1 0.000009594 -0.000000311 0.000012801 4 6 -0.000021111 0.000016959 0.000020433 5 1 -0.000009751 -0.000011318 -0.000005730 6 1 -0.000003572 0.000007860 -0.000006829 7 6 -0.000005772 0.000017260 -0.000003711 8 1 -0.000003790 0.000002405 0.000009714 9 6 0.000006156 0.000011118 -0.000013545 10 1 0.000003720 -0.000007592 -0.000006560 11 6 -0.000006800 -0.000023252 -0.000007915 12 1 0.000000655 -0.000000438 -0.000001097 13 1 -0.000001983 0.000000102 0.000009729 14 6 0.000006434 -0.000003800 0.000024367 15 1 -0.000000650 0.000000785 0.000000886 16 1 0.000001868 -0.000008631 -0.000004545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024367 RMS 0.000010680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024169 RMS 0.000007097 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 7.86D-01 RLast= 1.00D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00237 0.00304 0.01262 0.01674 Eigenvalues --- 0.02681 0.02681 0.02793 0.04005 0.04342 Eigenvalues --- 0.04880 0.05217 0.05340 0.09093 0.09108 Eigenvalues --- 0.12705 0.12793 0.14946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16220 0.20998 0.21961 Eigenvalues --- 0.22000 0.22417 0.26853 0.27597 0.28519 Eigenvalues --- 0.36830 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37351 0.37935 Eigenvalues --- 0.53930 0.624141000.000001000.000001000.00000 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=-2.17532458D-08. Quartic linear search produced a step of -0.17628. Iteration 1 RMS(Cart)= 0.00051459 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 0.00001 0.00001 0.00000 0.00002 2.05406 R2 2.05027 -0.00001 -0.00002 0.00000 -0.00002 2.05025 R3 2.93054 0.00001 0.00000 0.00004 0.00004 2.93058 R4 2.85031 0.00000 0.00000 0.00000 0.00000 2.85031 R5 2.05027 -0.00001 -0.00002 0.00000 -0.00002 2.05025 R6 2.05404 0.00001 0.00001 0.00000 0.00002 2.05406 R7 2.85031 0.00000 0.00000 0.00000 0.00000 2.85031 R8 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03490 R9 2.48620 0.00002 0.00002 0.00000 0.00002 2.48622 R10 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03490 R11 2.48620 0.00002 0.00002 0.00000 0.00002 2.48622 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.87549 0.00000 0.00003 0.00002 0.00005 1.87554 A2 1.89177 0.00000 0.00005 -0.00005 0.00000 1.89177 A3 1.90739 0.00001 0.00004 0.00007 0.00011 1.90750 A4 1.91212 -0.00001 -0.00002 -0.00009 -0.00011 1.91201 A5 1.91959 0.00000 -0.00010 0.00007 -0.00003 1.91956 A6 1.95553 0.00000 0.00000 -0.00003 -0.00002 1.95551 A7 1.91212 -0.00001 -0.00002 -0.00009 -0.00011 1.91201 A8 1.89177 0.00000 0.00005 -0.00005 0.00000 1.89177 A9 1.95553 0.00000 0.00000 -0.00003 -0.00002 1.95551 A10 1.87549 0.00000 0.00003 0.00002 0.00005 1.87554 A11 1.91959 0.00000 -0.00010 0.00007 -0.00003 1.91956 A12 1.90739 0.00001 0.00004 0.00007 0.00011 1.90750 A13 2.01270 -0.00001 -0.00001 -0.00001 -0.00002 2.01269 A14 2.18121 0.00001 -0.00001 0.00004 0.00003 2.18124 A15 2.08928 0.00000 0.00001 -0.00003 -0.00001 2.08926 A16 2.01270 -0.00001 -0.00001 -0.00001 -0.00002 2.01269 A17 2.18121 0.00001 -0.00001 0.00004 0.00003 2.18124 A18 2.08928 0.00000 0.00001 -0.00003 -0.00001 2.08926 A19 2.12648 0.00000 -0.00001 0.00000 0.00000 2.12648 A20 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A21 2.02979 0.00000 0.00002 -0.00001 0.00001 2.02981 A22 2.12648 0.00000 -0.00001 0.00000 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02979 0.00000 0.00002 -0.00001 0.00001 2.02981 D1 -1.09136 0.00000 0.00007 0.00036 0.00042 -1.09094 D2 0.95023 0.00000 0.00012 0.00031 0.00043 0.95066 D3 3.05636 0.00001 0.00020 0.00035 0.00056 3.05692 D4 -3.13296 0.00000 0.00001 0.00040 0.00042 -3.13254 D5 -1.09136 0.00000 0.00007 0.00036 0.00042 -1.09094 D6 1.01476 0.00001 0.00015 0.00040 0.00055 1.01531 D7 1.01476 0.00001 0.00015 0.00040 0.00055 1.01531 D8 3.05636 0.00001 0.00020 0.00035 0.00056 3.05692 D9 -1.12070 0.00001 0.00029 0.00040 0.00068 -1.12002 D10 1.11808 0.00000 -0.00045 0.00021 -0.00024 1.11784 D11 -2.02257 -0.00001 -0.00046 0.00003 -0.00042 -2.02299 D12 -3.11017 0.00001 -0.00045 0.00032 -0.00013 -3.11030 D13 0.03237 0.00000 -0.00046 0.00014 -0.00031 0.03206 D14 -0.97897 0.00000 -0.00054 0.00024 -0.00030 -0.97927 D15 2.16357 -0.00001 -0.00055 0.00006 -0.00049 2.16308 D16 -0.97897 0.00000 -0.00054 0.00024 -0.00030 -0.97927 D17 2.16357 -0.00001 -0.00055 0.00006 -0.00049 2.16308 D18 -3.11017 0.00001 -0.00045 0.00032 -0.00013 -3.11030 D19 0.03237 0.00000 -0.00046 0.00014 -0.00031 0.03206 D20 1.11808 0.00000 -0.00045 0.00021 -0.00024 1.11784 D21 -2.02257 -0.00001 -0.00046 0.00003 -0.00042 -2.02299 D22 3.13879 0.00000 -0.00006 0.00012 0.00006 3.13885 D23 -0.00568 -0.00001 -0.00001 -0.00007 -0.00008 -0.00576 D24 -0.00182 0.00000 -0.00007 -0.00007 -0.00013 -0.00195 D25 3.13689 -0.00001 -0.00002 -0.00025 -0.00027 3.13663 D26 3.13879 0.00000 -0.00006 0.00012 0.00006 3.13885 D27 -0.00568 -0.00001 -0.00001 -0.00007 -0.00008 -0.00576 D28 -0.00182 0.00000 -0.00007 -0.00007 -0.00013 -0.00195 D29 3.13689 -0.00001 -0.00002 -0.00025 -0.00027 3.13663 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-2.071968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.085 -DE/DX = 0.0 ! ! R6 R(4,6) 1.087 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3156 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3156 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4576 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3903 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2855 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5564 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9847 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.0439 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5564 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3903 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.0439 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4576 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9847 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.2855 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3193 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.9739 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.7068 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.3193 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.9739 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.7068 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8386 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8627 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2985 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8386 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8627 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2985 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.5306 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 54.4444 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 175.1164 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.5055 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.5306 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.1415 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.1415 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 175.1164 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -64.2115 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 64.0611 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -115.8847 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -178.1995 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 1.8547 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -56.0906 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 123.9636 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -56.0906 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 123.9636 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -178.1995 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 1.8547 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 64.0611 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -115.8847 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -0.3257 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.1044 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.7308 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.8392 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -0.3257 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.1044 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.7308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236339 1.618846 -0.201045 2 1 0 -1.812917 2.184358 -1.027105 3 1 0 -3.302562 1.529187 -0.380666 4 6 0 -1.995611 2.412405 1.109381 5 1 0 -0.929286 2.509602 1.284418 6 1 0 -2.397871 3.414173 0.982451 7 6 0 -1.603889 0.250193 -0.158336 8 1 0 -0.546745 0.237566 0.046223 9 6 0 -2.655384 1.757447 2.297135 10 1 0 -3.714947 1.590885 2.201532 11 6 0 -2.244437 -0.882873 -0.350095 12 1 0 -1.742490 -1.830730 -0.310653 13 1 0 -3.299462 -0.910889 -0.552282 14 6 0 -2.035043 1.393897 3.398915 15 1 0 -2.556013 0.932812 4.216185 16 1 0 -0.978427 1.539701 3.529481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086952 0.000000 3 H 1.084958 1.751049 0.000000 4 C 1.550775 2.156375 2.169893 0.000000 5 H 2.169893 2.495942 3.060418 1.084958 0.000000 6 H 2.156375 2.427536 2.495942 1.086952 1.751049 7 C 1.508320 2.130598 2.137931 2.536870 2.764337 8 H 2.196316 2.558363 3.073279 2.821248 2.615648 9 C 2.536870 3.455803 2.764337 1.508320 2.137931 10 H 2.821248 3.793946 2.615648 2.196316 3.073279 11 C 2.506168 3.170561 2.634121 3.612594 3.988752 12 H 3.486471 4.079117 3.705100 4.481602 4.695108 13 H 2.766434 3.466385 2.446106 3.937694 4.548732 14 C 3.612594 4.501535 3.988752 2.506168 2.634121 15 H 4.481602 5.441567 4.695108 3.486471 3.705100 16 H 3.937694 4.677011 4.548732 2.766434 2.446106 6 7 8 9 10 6 H 0.000000 7 C 3.455803 0.000000 8 H 3.793946 1.076827 0.000000 9 C 2.130598 3.067049 3.438459 0.000000 10 H 2.558363 3.438459 4.063783 1.076827 0.000000 11 C 4.501535 1.315641 2.072344 3.761381 3.846125 12 H 5.441567 2.091089 2.415578 4.528680 4.680717 13 H 4.677011 2.092433 3.042139 3.956517 3.743660 14 C 3.170561 3.761381 3.846125 1.315641 2.072344 15 H 4.079117 4.528680 4.680717 2.091089 2.415578 16 H 3.466385 3.956517 3.743661 2.092433 3.042139 11 12 13 14 15 11 C 0.000000 12 H 1.073285 0.000000 13 H 1.074590 1.824460 0.000000 14 C 4.391196 4.923891 4.745815 0.000000 15 H 4.923891 5.365748 5.166259 1.073285 0.000000 16 H 4.745815 5.166259 5.296545 1.074590 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760635 1.074319 0.150533 2 1 0 -1.188631 1.991517 -0.245741 3 1 0 -0.918419 1.078731 1.223947 4 6 0 0.760635 1.074319 -0.150533 5 1 0 0.918419 1.078731 -1.223947 6 1 0 1.188631 1.991517 0.245741 7 6 0 -1.460216 -0.109930 -0.468474 8 1 0 -1.333928 -0.214794 -1.532716 9 6 0 1.460216 -0.109930 0.468474 10 1 0 1.333928 -0.214794 1.532716 11 6 0 -2.187253 -0.985773 0.191244 12 1 0 -2.665853 -1.810309 -0.301730 13 1 0 -2.332716 -0.916842 1.253709 14 6 0 2.187253 -0.985773 -0.191244 15 1 0 2.665853 -1.810309 0.301730 16 1 0 2.332716 -0.916842 -1.253709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465713 2.1856920 1.7834901 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97733 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63625 -0.60000 Alpha occ. eigenvalues -- -0.59899 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36012 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19677 0.28443 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50068 0.52802 Alpha virt. eigenvalues -- 0.59280 0.61878 0.84681 0.90492 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94783 1.01702 1.02380 1.05187 Alpha virt. eigenvalues -- 1.08795 1.09195 1.12182 1.12278 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23014 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37255 1.40326 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48694 1.62142 1.62823 1.65853 Alpha virt. eigenvalues -- 1.72966 1.76959 1.97850 2.18666 2.25568 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458647 0.387695 0.391226 0.248417 -0.041188 -0.045029 2 H 0.387695 0.503835 -0.023228 -0.045029 -0.001291 -0.001412 3 H 0.391226 -0.023228 0.500987 -0.041188 0.002907 -0.001291 4 C 0.248417 -0.045029 -0.041188 5.458647 0.391226 0.387695 5 H -0.041188 -0.001291 0.002907 0.391226 0.500987 -0.023228 6 H -0.045029 -0.001412 -0.001291 0.387695 -0.023228 0.503835 7 C 0.267072 -0.048830 -0.050519 -0.090296 -0.001260 0.003923 8 H -0.041259 -0.000152 0.002267 -0.000406 0.001947 -0.000024 9 C -0.090296 0.003923 -0.001260 0.267072 -0.050519 -0.048830 10 H -0.000406 -0.000024 0.001947 -0.041259 0.002267 -0.000152 11 C -0.078353 0.000531 0.001955 0.000850 0.000081 -0.000049 12 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 13 H -0.001965 0.000080 0.002358 0.000001 0.000004 0.000000 14 C 0.000850 -0.000049 0.000081 -0.078353 0.001955 0.000531 15 H -0.000071 0.000001 0.000001 0.002631 0.000056 -0.000064 16 H 0.000001 0.000000 0.000004 -0.001965 0.002358 0.000080 7 8 9 10 11 12 1 C 0.267072 -0.041259 -0.090296 -0.000406 -0.078353 0.002631 2 H -0.048830 -0.000152 0.003923 -0.000024 0.000531 -0.000064 3 H -0.050519 0.002267 -0.001260 0.001947 0.001955 0.000056 4 C -0.090296 -0.000406 0.267072 -0.041259 0.000850 -0.000071 5 H -0.001260 0.001947 -0.050519 0.002267 0.000081 0.000001 6 H 0.003923 -0.000024 -0.048830 -0.000152 -0.000049 0.000001 7 C 5.266742 0.398152 0.001776 0.000186 0.549008 -0.051147 8 H 0.398152 0.461012 0.000186 0.000019 -0.040203 -0.002165 9 C 0.001776 0.000186 5.266742 0.398152 0.000695 0.000006 10 H 0.000186 0.000019 0.398152 0.461012 0.000059 0.000001 11 C 0.549008 -0.040203 0.000695 0.000059 5.187662 0.396374 12 H -0.051147 -0.002165 0.000006 0.000001 0.396374 0.467190 13 H -0.055069 0.002328 0.000027 0.000028 0.399981 -0.021818 14 C 0.000695 0.000059 0.549008 -0.040203 -0.000064 0.000004 15 H 0.000006 0.000001 -0.051147 -0.002165 0.000004 0.000000 16 H 0.000027 0.000028 -0.055069 0.002328 0.000000 0.000000 13 14 15 16 1 C -0.001965 0.000850 -0.000071 0.000001 2 H 0.000080 -0.000049 0.000001 0.000000 3 H 0.002358 0.000081 0.000001 0.000004 4 C 0.000001 -0.078353 0.002631 -0.001965 5 H 0.000004 0.001955 0.000056 0.002358 6 H 0.000000 0.000531 -0.000064 0.000080 7 C -0.055069 0.000695 0.000006 0.000027 8 H 0.002328 0.000059 0.000001 0.000028 9 C 0.000027 0.549008 -0.051147 -0.055069 10 H 0.000028 -0.040203 -0.002165 0.002328 11 C 0.399981 -0.000064 0.000004 0.000000 12 H -0.021818 0.000004 0.000000 0.000000 13 H 0.472000 0.000000 0.000000 0.000000 14 C 0.000000 5.187662 0.396374 0.399981 15 H 0.000000 0.396374 0.467190 -0.021818 16 H 0.000000 0.399981 -0.021818 0.472000 Mulliken atomic charges: 1 1 C -0.457973 2 H 0.224014 3 H 0.213698 4 C -0.457973 5 H 0.213698 6 H 0.224014 7 C -0.190467 8 H 0.218211 9 C -0.190467 10 H 0.218211 11 C -0.418531 12 H 0.209002 13 H 0.202045 14 C -0.418531 15 H 0.209002 16 H 0.202045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020260 2 H 0.000000 3 H 0.000000 4 C -0.020260 5 H 0.000000 6 H 0.000000 7 C 0.027744 8 H 0.000000 9 C 0.027744 10 H 0.000000 11 C -0.007484 12 H 0.000000 13 H 0.000000 14 C -0.007484 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.9548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7312 YY= -38.3933 ZZ= -36.3675 XY= 0.0000 XZ= -0.6188 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9006 YY= 0.4374 ZZ= 2.4632 XY= 0.0000 XZ= -0.6188 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2436 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2234 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.4122 YYYY= -250.2205 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4488 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2471 ZZZY= 0.0000 XXYY= -136.6962 XXZZ= -121.0640 YYZZ= -59.6585 XXYZ= 0.0000 YYXZ= 3.8714 ZZXY= 0.0000 N-N= 2.187312853831D+02 E-N=-9.757136426429D+02 KE= 2.312793847953D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||1_5_cyclohexadiene_planar_gauche(2)||0,1|C,-2.2363 389515,1.6188461306,-0.2010452743|H,-1.8129167543,2.1843577577,-1.0271 048689|H,-3.3025618197,1.5291869523,-0.3806660525|C,-1.9956106441,2.41 24045453,1.1093809911|H,-0.9292859901,2.5096022462,1.284417948|H,-2.39 78712839,3.4141726978,0.9824512591|C,-1.6038887575,0.2501927901,-0.158 3357142|H,-0.546744823,0.2375659545,0.0462230543|C,-2.6553838296,1.757 4465082,2.2971345994|H,-3.7149471753,1.5908853692,2.2015316249|C,-2.24 44371018,-0.8828726562,-0.3500947533|H,-1.7424904489,-1.8307304741,-0. 310652912|H,-3.2994624389,-0.9108890578,-0.5522822838|C,-2.0350429223, 1.3938970666,3.3989149667|H,-2.5560132585,0.9328118186,4.2161853301|H, -0.9784272105,1.539701161,3.5294813556||Version=IA32W-G03RevE.01|State =1-A|HF=-231.691667|RMSD=7.985e-009|RMSF=1.068e-005|Thermal=0.|Dipole= 0.0017282,0.127996,-0.0778284|PG=C01 [X(C6H10)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 17:39:49 2011.