Entering Link 1 = C:\G09W\l1.exe PID= 3616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %mem=250MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- lowestcopeomptimsied -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66969 1.35967 -1.04526 C -0.41455 0.72568 -0.16029 C -0.98244 1.71659 0.82537 C -2.27227 2.08004 0.86237 C 2.37659 2.99305 -0.17941 C 1.89129 1.74559 -0.24951 H 0.24738 2.23942 -1.58473 H 0.99436 0.62583 -1.82148 H -0.00064 -0.14465 0.40108 H -1.22891 0.3306 -0.81278 H -0.2829 2.15693 1.55644 H -2.63747 2.80596 1.60538 H -3.0059 1.66474 0.15497 H 3.27455 3.21895 0.41619 H 1.89569 3.82709 -0.71223 H 2.4062 0.93967 0.30138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 estimate D2E/DX2 ! ! R2 R(1,6) 1.5081 estimate D2E/DX2 ! ! R3 R(1,7) 1.1151 estimate D2E/DX2 ! ! R4 R(1,8) 1.1164 estimate D2E/DX2 ! ! R5 R(2,3) 1.5086 estimate D2E/DX2 ! ! R6 R(2,9) 1.1153 estimate D2E/DX2 ! ! R7 R(2,10) 1.1158 estimate D2E/DX2 ! ! R8 R(3,4) 1.3406 estimate D2E/DX2 ! ! R9 R(3,11) 1.1035 estimate D2E/DX2 ! ! R10 R(4,12) 1.1011 estimate D2E/DX2 ! ! R11 R(4,13) 1.1005 estimate D2E/DX2 ! ! R12 R(5,6) 1.3404 estimate D2E/DX2 ! ! R13 R(5,14) 1.101 estimate D2E/DX2 ! ! R14 R(5,15) 1.1004 estimate D2E/DX2 ! ! R15 R(6,16) 1.1037 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.9178 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.6917 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.5391 estimate D2E/DX2 ! ! A4 A(6,1,7) 111.1104 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.4268 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.9998 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7729 estimate D2E/DX2 ! ! A8 A(1,2,9) 110.4886 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.9239 estimate D2E/DX2 ! ! A10 A(3,2,9) 108.8692 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.8707 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.7908 estimate D2E/DX2 ! ! A13 A(2,3,4) 123.9378 estimate D2E/DX2 ! ! A14 A(2,3,11) 117.1495 estimate D2E/DX2 ! ! A15 A(4,3,11) 118.9121 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.0963 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.4235 estimate D2E/DX2 ! ! A18 A(12,4,13) 117.4801 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.9685 estimate D2E/DX2 ! ! A20 A(6,5,15) 121.4576 estimate D2E/DX2 ! ! A21 A(14,5,15) 117.5739 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.9885 estimate D2E/DX2 ! ! A23 A(1,6,16) 117.0275 estimate D2E/DX2 ! ! A24 A(5,6,16) 118.9839 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 66.2954 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -55.1051 estimate D2E/DX2 ! ! D3 D(6,1,2,10) -172.113 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -57.5077 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -178.9082 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 64.0839 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -174.67 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 63.9295 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -53.0783 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -121.3968 estimate D2E/DX2 ! ! D11 D(2,1,6,16) 58.7108 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 1.6061 estimate D2E/DX2 ! ! D13 D(7,1,6,16) -178.2862 estimate D2E/DX2 ! ! D14 D(8,1,6,5) 118.3283 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -61.5641 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 119.2026 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -61.075 estimate D2E/DX2 ! ! D18 D(9,2,3,4) -118.4652 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 61.2572 estimate D2E/DX2 ! ! D20 D(10,2,3,4) -1.8411 estimate D2E/DX2 ! ! D21 D(10,2,3,11) 177.8812 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 179.7791 estimate D2E/DX2 ! ! D23 D(2,3,4,13) -0.1076 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0613 estimate D2E/DX2 ! ! D25 D(11,3,4,13) -179.8254 estimate D2E/DX2 ! ! D26 D(14,5,6,1) -179.8878 estimate D2E/DX2 ! ! D27 D(14,5,6,16) 0.0026 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.104 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 179.9944 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 0.669688 1.359672 -1.045263 2 6 0 -0.414548 0.725682 -0.160288 3 6 0 -0.982442 1.716593 0.825369 4 6 0 -2.272267 2.080035 0.862367 5 6 0 2.376592 2.993052 -0.179407 6 6 0 1.891285 1.745585 -0.249512 7 1 0 0.247377 2.239424 -1.584732 8 1 0 0.994359 0.625829 -1.821481 9 1 0 -0.000642 -0.144651 0.401079 10 1 0 -1.228910 0.330597 -0.812784 11 1 0 -0.282900 2.156931 1.556441 12 1 0 -2.637467 2.805955 1.605380 13 1 0 -3.005900 1.664744 0.154974 14 1 0 3.274545 3.218952 0.416194 15 1 0 1.895691 3.827090 -0.712227 16 1 0 2.406203 0.939666 0.301381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536454 0.000000 3 C 2.521149 1.508618 0.000000 4 C 3.579535 2.516191 1.340562 0.000000 5 C 2.516179 3.596080 3.731224 4.850854 0.000000 6 C 1.508127 2.522901 3.068308 4.322418 1.340377 7 H 1.115050 2.181422 2.755793 3.516007 2.660160 8 H 1.116446 2.180493 3.478983 4.470861 3.195422 9 H 2.191857 1.115316 2.146668 3.212833 3.979119 10 H 2.172030 1.115809 2.159925 2.637282 4.526530 11 H 2.883038 2.238965 1.103505 2.108372 3.284077 12 H 4.478272 3.519444 2.129374 1.101090 5.325529 13 H 3.878606 2.774227 2.132252 1.100495 5.554047 14 H 3.518247 4.489781 4.532819 5.680081 1.100950 15 H 2.775274 3.906478 3.886135 4.785752 1.100356 16 H 2.237262 2.866280 3.515835 4.848013 2.109130 6 7 8 9 10 6 C 0.000000 7 H 2.174655 0.000000 8 H 2.128243 1.793801 0.000000 9 H 2.752390 3.112679 2.554102 0.000000 10 H 3.472043 2.533564 2.459178 1.791080 0.000000 11 H 2.856178 3.186686 3.922502 2.590716 3.137460 12 H 5.007455 4.338214 5.448531 4.136334 3.736167 13 H 4.914526 3.733717 4.581243 3.516540 2.423674 14 H 2.127765 3.758580 4.114696 4.694774 5.489452 15 H 2.132320 2.449263 3.505840 4.539852 4.690278 16 H 1.103689 3.147590 2.568723 2.641701 3.850503 11 12 13 14 15 11 H 0.000000 12 H 2.442870 0.000000 13 H 3.101788 1.881963 0.000000 14 H 3.883744 6.044553 6.475167 0.000000 15 H 3.561256 5.192643 5.427096 1.882659 0.000000 16 H 3.207520 5.533720 5.462420 2.441791 3.102457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.648087 0.909137 0.474314 2 6 0 -0.705704 0.965756 -0.250073 3 6 0 -1.348461 -0.395974 -0.342187 4 6 0 -2.537080 -0.700608 0.197711 5 6 0 2.306874 -0.955711 0.155060 6 6 0 1.674170 0.130519 -0.310131 7 1 0 0.510956 0.479073 1.493911 8 1 0 1.043999 1.944519 0.607314 9 1 0 -0.580705 1.376010 -1.279634 10 1 0 -1.379657 1.667054 0.296734 11 1 0 -0.797298 -1.176667 -0.893968 12 1 0 -2.964598 -1.710476 0.098742 13 1 0 -3.123054 0.046635 0.753903 14 1 0 3.049810 -1.485748 -0.460731 15 1 0 2.105217 -1.350455 1.162181 16 1 0 1.908018 0.491344 -1.326619 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8957094 1.9150360 1.6543177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9222930723 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685283765 A.U. after 12 cycles Convg = 0.2884D-08 -V/T = 2.0040 ********************************************************************** 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 -- -11.18061 -11.17653 -11.17636 -11.17588 -11.16788 Alpha occ. eigenvalues -- -11.16426 -1.09668 -1.04138 -0.96967 -0.85750 Alpha occ. eigenvalues -- -0.75937 -0.73731 -0.64470 -0.62687 -0.59369 Alpha occ. eigenvalues -- -0.59219 -0.54497 -0.51391 -0.50341 -0.47274 Alpha occ. eigenvalues -- -0.46224 -0.36350 -0.34929 Alpha virt. eigenvalues -- 0.18072 0.18765 0.28484 0.28866 0.29708 Alpha virt. eigenvalues -- 0.30090 0.32397 0.35120 0.35244 0.36654 Alpha virt. eigenvalues -- 0.37517 0.38132 0.44202 0.50017 0.52377 Alpha virt. eigenvalues -- 0.58868 0.59575 0.87547 0.89104 0.95040 Alpha virt. eigenvalues -- 0.95909 0.97228 1.01214 1.02597 1.03715 Alpha virt. eigenvalues -- 1.08649 1.10255 1.10456 1.10876 1.13709 Alpha virt. eigenvalues -- 1.17375 1.18076 1.27183 1.29717 1.32545 Alpha virt. eigenvalues -- 1.32911 1.36118 1.37188 1.38001 1.40175 Alpha virt. eigenvalues -- 1.41747 1.53185 1.60164 1.63593 1.64441 Alpha virt. eigenvalues -- 1.74208 1.76233 1.99898 2.07736 2.31966 Alpha virt. eigenvalues -- 2.47356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462485 0.239302 -0.095163 0.000901 -0.078958 0.263567 2 C 0.239302 5.468065 0.259927 -0.078998 0.000929 -0.094993 3 C -0.095163 0.259927 5.300277 0.538109 0.000275 -0.000378 4 C 0.000901 -0.078998 0.538109 5.203493 0.000045 0.000187 5 C -0.078958 0.000929 0.000275 0.000045 5.203335 0.535492 6 C 0.263567 -0.094993 -0.000378 0.000187 0.535492 5.301245 7 H 0.389028 -0.040987 -0.000298 0.000861 0.001547 -0.045606 8 H 0.384627 -0.043827 0.004135 -0.000028 0.000752 -0.051797 9 H -0.046024 0.383719 -0.049058 0.000643 0.000135 -0.001110 10 H -0.039232 0.392847 -0.048880 0.001415 -0.000052 0.003660 11 H -0.001415 -0.036741 0.392104 -0.038038 0.001186 0.003914 12 H -0.000067 0.002446 -0.050065 0.392765 0.000000 0.000001 13 H 0.000010 -0.001298 -0.053323 0.395977 0.000000 -0.000001 14 H 0.002437 -0.000071 0.000002 0.000000 0.392073 -0.050456 15 H -0.001283 0.000007 0.000049 0.000003 0.396046 -0.052541 16 H -0.037839 0.000010 0.000174 0.000000 -0.038988 0.394762 7 8 9 10 11 12 1 C 0.389028 0.384627 -0.046024 -0.039232 -0.001415 -0.000067 2 C -0.040987 -0.043827 0.383719 0.392847 -0.036741 0.002446 3 C -0.000298 0.004135 -0.049058 -0.048880 0.392104 -0.050065 4 C 0.000861 -0.000028 0.000643 0.001415 -0.038038 0.392765 5 C 0.001547 0.000752 0.000135 -0.000052 0.001186 0.000000 6 C -0.045606 -0.051797 -0.001110 0.003660 0.003914 0.000001 7 H 0.490808 -0.021373 0.002815 -0.000943 0.000273 -0.000010 8 H -0.021373 0.514341 -0.000699 -0.002278 0.000009 0.000000 9 H 0.002815 -0.000699 0.517636 -0.022238 -0.000136 -0.000063 10 H -0.000943 -0.002278 -0.022238 0.497958 0.001904 0.000069 11 H 0.000273 0.000009 -0.000136 0.001904 0.445197 -0.001648 12 H -0.000010 0.000000 -0.000063 0.000069 -0.001648 0.471498 13 H 0.000051 -0.000001 0.000071 0.002370 0.001950 -0.020204 14 H 0.000065 -0.000065 0.000001 0.000000 0.000027 0.000000 15 H 0.002162 0.000058 0.000004 0.000000 0.000027 0.000000 16 H 0.001871 -0.000451 0.001832 -0.000030 0.000082 0.000000 13 14 15 16 1 C 0.000010 0.002437 -0.001283 -0.037839 2 C -0.001298 -0.000071 0.000007 0.000010 3 C -0.053323 0.000002 0.000049 0.000174 4 C 0.395977 0.000000 0.000003 0.000000 5 C 0.000000 0.392073 0.396046 -0.038988 6 C -0.000001 -0.050456 -0.052541 0.394762 7 H 0.000051 0.000065 0.002162 0.001871 8 H -0.000001 -0.000065 0.000058 -0.000451 9 H 0.000071 0.000001 0.000004 0.001832 10 H 0.002370 0.000000 0.000000 -0.000030 11 H 0.001950 0.000027 0.000027 0.000082 12 H -0.020204 0.000000 0.000000 0.000000 13 H 0.475041 0.000000 0.000000 0.000000 14 H 0.000000 0.471864 -0.019730 -0.001752 15 H 0.000000 -0.019730 0.466992 0.001996 16 H 0.000000 -0.001752 0.001996 0.460628 Mulliken atomic charges: 1 1 C -0.442375 2 C -0.450339 3 C -0.197886 4 C -0.417334 5 C -0.413819 6 C -0.205946 7 H 0.219738 8 H 0.216598 9 H 0.212473 10 H 0.213430 11 H 0.231304 12 H 0.205277 13 H 0.199357 14 H 0.205605 15 H 0.206212 16 H 0.217705 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006039 2 C -0.024437 3 C 0.033418 4 C -0.012700 5 C -0.002002 6 C 0.011759 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 778.8246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1406 Y= 0.2994 Z= -0.0727 Tot= 0.3387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5161 YY= -37.9459 ZZ= -39.0338 XY= -0.8749 XZ= -2.1049 YZ= 0.0189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3509 YY= 1.2194 ZZ= 0.1315 XY= -0.8749 XZ= -2.1049 YZ= 0.0189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2333 YYY= -0.4240 ZZZ= -0.1449 XYY= -0.5873 XXY= -5.4542 XXZ= 1.4755 XZZ= 4.1849 YZZ= 0.7097 YYZ= -0.1905 XYZ= -2.0738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.4783 YYYY= -216.5887 ZZZZ= -93.9021 XXXY= -11.6884 XXXZ= -31.1068 YYYX= 4.0436 YYYZ= 2.1131 ZZZX= -2.5722 ZZZY= -3.0319 XXYY= -150.2255 XXZZ= -146.7833 YYZZ= -51.9605 XXYZ= 2.2157 YYXZ= 0.4893 ZZXY= -3.9441 N-N= 2.159222930723D+02 E-N=-9.696364050100D+02 KE= 2.307630794167D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007525752 -0.000873185 -0.023220790 2 6 -0.013419338 -0.020718879 0.000273657 3 6 -0.022054733 0.014623123 0.013392607 4 6 0.013596170 -0.002225816 0.001038794 5 6 -0.002143993 -0.013215826 0.001878721 6 6 0.018495651 0.022718865 0.008583611 7 1 0.008474464 -0.015192518 0.011641525 8 1 -0.008266746 0.010741632 0.012348042 9 1 -0.004015604 0.014134002 -0.010885210 10 1 0.013581140 0.007313359 0.012966653 11 1 -0.010809688 -0.008543723 -0.014662467 12 1 0.004981683 -0.013028331 -0.014074532 13 1 0.011280872 0.007739440 0.012495062 14 1 -0.015893096 -0.002035237 -0.011286342 15 1 0.008931254 -0.013526224 0.009628882 16 1 -0.010263788 0.012089317 -0.010118211 ------------------------------------------------------------------- Cartesian Forces: Max 0.023220790 RMS 0.012196499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030780883 RMS 0.009190075 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00284 0.00652 0.00658 0.01559 0.01565 Eigenvalues --- 0.02875 0.02875 0.02877 0.02877 0.04122 Eigenvalues --- 0.04142 0.05384 0.05404 0.09255 0.09273 Eigenvalues --- 0.12753 0.12770 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21925 0.21937 Eigenvalues --- 0.22000 0.22000 0.28835 0.31490 0.31539 Eigenvalues --- 0.31927 0.31993 0.32044 0.32071 0.33277 Eigenvalues --- 0.33297 0.33562 0.33577 0.33627 0.33643 Eigenvalues --- 0.57079 0.571201000.000001000.000001000.00000 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=-1.50463348D-02 EMin= 2.83727114D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02809439 RMS(Int)= 0.00023730 Iteration 2 RMS(Cart)= 0.00030862 RMS(Int)= 0.00006365 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90348 0.00545 0.00000 0.01795 0.01795 2.92143 R2 2.84995 0.00014 0.00000 0.00043 0.00043 2.85038 R3 2.10714 -0.02083 0.00000 -0.06203 -0.06203 2.04511 R4 2.10978 -0.01805 0.00000 -0.05399 -0.05399 2.05579 R5 2.85087 -0.00099 0.00000 -0.00301 -0.00301 2.84786 R6 2.10764 -0.01800 0.00000 -0.05365 -0.05365 2.05399 R7 2.10857 -0.02008 0.00000 -0.05996 -0.05996 2.04862 R8 2.53330 -0.03078 0.00000 -0.05254 -0.05254 2.48075 R9 2.08532 -0.01998 0.00000 -0.05740 -0.05740 2.02792 R10 2.08076 -0.01974 0.00000 -0.05629 -0.05629 2.02447 R11 2.07963 -0.01847 0.00000 -0.05258 -0.05258 2.02705 R12 2.53295 -0.03007 0.00000 -0.05129 -0.05129 2.48166 R13 2.08049 -0.01949 0.00000 -0.05554 -0.05554 2.02495 R14 2.07937 -0.01882 0.00000 -0.05354 -0.05354 2.02583 R15 2.08567 -0.01867 0.00000 -0.05367 -0.05367 2.03200 A1 1.95333 0.00318 0.00000 0.01346 0.01341 1.96674 A2 1.91448 -0.00053 0.00000 -0.00842 -0.00845 1.90603 A3 1.91182 -0.00299 0.00000 -0.01447 -0.01473 1.89709 A4 1.93924 -0.00262 0.00000 -0.02023 -0.02015 1.91909 A5 1.87495 0.00189 0.00000 0.02512 0.02518 1.90013 A6 1.86750 0.00097 0.00000 0.00473 0.00475 1.87225 A7 1.95081 0.00188 0.00000 0.00804 0.00803 1.95884 A8 1.92839 -0.00385 0.00000 -0.02818 -0.02814 1.90025 A9 1.90108 0.00162 0.00000 0.01348 0.01351 1.91459 A10 1.90013 0.00189 0.00000 0.01429 0.01434 1.91446 A11 1.91760 -0.00223 0.00000 -0.01090 -0.01096 1.90664 A12 1.86385 0.00059 0.00000 0.00285 0.00294 1.86679 A13 2.16312 0.00249 0.00000 0.01060 0.01055 2.17367 A14 2.04464 -0.00360 0.00000 -0.01871 -0.01875 2.02589 A15 2.07541 0.00111 0.00000 0.00819 0.00814 2.08354 A16 2.11353 0.00141 0.00000 0.00805 0.00804 2.12157 A17 2.11924 0.00078 0.00000 0.00447 0.00447 2.12371 A18 2.05041 -0.00219 0.00000 -0.01251 -0.01251 2.03790 A19 2.11130 0.00210 0.00000 0.01202 0.01202 2.12332 A20 2.11983 0.00013 0.00000 0.00074 0.00074 2.12057 A21 2.05205 -0.00223 0.00000 -0.01276 -0.01276 2.03929 A22 2.16401 0.00476 0.00000 0.02023 0.02023 2.18424 A23 2.04252 -0.00481 0.00000 -0.02401 -0.02401 2.01851 A24 2.07666 0.00005 0.00000 0.00377 0.00377 2.08044 D1 1.15707 -0.00068 0.00000 -0.00952 -0.00952 1.14755 D2 -0.96177 -0.00169 0.00000 -0.01359 -0.01355 -0.97532 D3 -3.00394 -0.00116 0.00000 -0.00884 -0.00876 -3.01270 D4 -1.00370 0.00084 0.00000 0.01316 0.01316 -0.99054 D5 -3.12254 -0.00018 0.00000 0.00909 0.00912 -3.11341 D6 1.11848 0.00036 0.00000 0.01384 0.01392 1.13240 D7 -3.04857 0.00171 0.00000 0.02079 0.02068 -3.02789 D8 1.11578 0.00070 0.00000 0.01672 0.01664 1.13242 D9 -0.92639 0.00123 0.00000 0.02147 0.02144 -0.90495 D10 -2.11877 0.00007 0.00000 0.01462 0.01474 -2.10404 D11 1.02470 0.00005 0.00000 0.01386 0.01399 1.03868 D12 0.02803 -0.00023 0.00000 -0.00137 -0.00133 0.02670 D13 -3.11168 -0.00025 0.00000 -0.00213 -0.00208 -3.11376 D14 2.06522 0.00063 0.00000 0.00810 0.00793 2.07315 D15 -1.07450 0.00060 0.00000 0.00734 0.00718 -1.06732 D16 2.08048 0.00119 0.00000 0.00754 0.00756 2.08804 D17 -1.06596 0.00175 0.00000 0.02584 0.02575 -1.04021 D18 -2.06761 -0.00113 0.00000 -0.01288 -0.01281 -2.08042 D19 1.06914 -0.00057 0.00000 0.00541 0.00537 1.07451 D20 -0.03213 -0.00058 0.00000 -0.00737 -0.00730 -0.03943 D21 3.10461 -0.00002 0.00000 0.01093 0.01089 3.11550 D22 3.13774 0.00043 0.00000 0.01271 0.01279 -3.13266 D23 -0.00188 0.00030 0.00000 0.00964 0.00972 0.00784 D24 0.00107 -0.00013 0.00000 -0.00581 -0.00589 -0.00482 D25 -3.13855 -0.00026 0.00000 -0.00888 -0.00896 3.13568 D26 -3.13963 0.00021 0.00000 0.00459 0.00459 -3.13505 D27 0.00004 0.00023 0.00000 0.00533 0.00534 0.00538 D28 0.00182 0.00011 0.00000 0.00242 0.00242 0.00424 D29 3.14149 0.00013 0.00000 0.00317 0.00317 -3.13852 Item Value Threshold Converged? Maximum Force 0.030781 0.000450 NO RMS Force 0.009190 0.000300 NO Maximum Displacement 0.074359 0.001800 NO RMS Displacement 0.028141 0.001200 NO Predicted change in Energy=-7.868738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677432 1.359495 -1.042165 2 6 0 -0.422849 0.729223 -0.157795 3 6 0 -1.001726 1.716649 0.822515 4 6 0 -2.264669 2.072615 0.862481 5 6 0 2.378853 2.982634 -0.175575 6 6 0 1.897892 1.763099 -0.253041 7 1 0 0.270361 2.219205 -1.558303 8 1 0 0.971771 0.637052 -1.800396 9 1 0 -0.000743 -0.115931 0.379746 10 1 0 -1.217341 0.340440 -0.784582 11 1 0 -0.309620 2.152727 1.517092 12 1 0 -2.623671 2.786452 1.576094 13 1 0 -2.986821 1.664323 0.182469 14 1 0 3.255638 3.205984 0.398531 15 1 0 1.912959 3.801980 -0.686308 16 1 0 2.393199 0.969208 0.276728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545953 0.000000 3 C 2.534593 1.507023 0.000000 4 C 3.576615 2.497593 1.312759 0.000000 5 C 2.506072 3.595513 3.745293 4.844378 0.000000 6 C 1.508355 2.542403 3.093018 4.320544 1.313237 7 H 1.082223 2.159169 2.745736 3.508285 2.634483 8 H 1.087876 2.156757 3.455414 4.430158 3.181459 9 H 2.158387 1.086926 2.134564 3.185613 3.946133 10 H 2.166791 1.084080 2.126783 2.609625 4.503853 11 H 2.855396 2.201007 1.073131 2.063286 3.283559 12 H 4.448457 3.475943 2.084002 1.071303 5.303968 13 H 3.875487 2.750299 2.086384 1.072670 5.536840 14 H 3.483142 4.469353 4.530235 5.654518 1.071557 15 H 2.760235 3.895788 3.888514 4.779333 1.072023 16 H 2.199013 2.859464 3.518817 4.822484 2.063654 6 7 8 9 10 6 C 0.000000 7 H 2.135555 0.000000 8 H 2.126027 1.747510 0.000000 9 H 2.745176 3.046702 2.503156 0.000000 10 H 3.465713 2.518265 2.431474 1.744719 0.000000 11 H 2.856272 3.130312 3.865871 2.556515 3.066927 12 H 4.983725 4.303678 5.380317 4.090822 3.678795 13 H 4.905084 3.734624 4.545051 3.482080 2.412242 14 H 2.085651 3.703351 4.080532 4.651827 5.442301 15 H 2.084462 2.442065 3.484795 4.488737 4.668051 16 H 1.075289 3.071851 2.538746 2.630419 3.815459 11 12 13 14 15 11 H 0.000000 12 H 2.399983 0.000000 13 H 3.031033 1.825717 0.000000 14 H 3.882216 6.010735 6.433638 0.000000 15 H 3.537636 5.170181 5.415921 1.826164 0.000000 16 H 3.200696 5.491786 5.425559 2.400376 3.030291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.654389 0.909595 0.467207 2 6 0 -0.714710 0.960693 -0.248982 3 6 0 -1.365604 -0.395959 -0.332369 4 6 0 -2.529570 -0.696779 0.194912 5 6 0 2.308158 -0.945678 0.145643 6 6 0 1.683978 0.119662 -0.301615 7 1 0 0.524328 0.484869 1.454070 8 1 0 1.017378 1.926677 0.598569 9 1 0 -0.573455 1.361241 -1.249490 10 1 0 -1.375543 1.642469 0.274192 11 1 0 -0.812565 -1.153193 -0.854245 12 1 0 -2.944479 -1.681097 0.113320 13 1 0 -3.110808 0.029678 0.728807 14 1 0 3.035978 -1.461681 -0.447867 15 1 0 2.114413 -1.338949 1.123925 16 1 0 1.904903 0.480786 -1.290063 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0578756 1.9169716 1.6562756 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 217.7817415354 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692450299 A.U. after 10 cycles Convg = 0.9706D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001638252 0.000776156 -0.003642159 2 6 -0.001739958 -0.002607573 0.002238316 3 6 0.003564686 -0.000222925 0.000421704 4 6 -0.002398136 0.000358802 -0.000626738 5 6 -0.000024692 0.001935500 -0.000149754 6 6 -0.001174704 -0.003488665 0.000945610 7 1 -0.000702516 0.001299351 -0.000210302 8 1 -0.000264785 -0.000442459 0.000908300 9 1 0.000795129 0.000155350 0.000565138 10 1 0.000375593 0.000219614 -0.001379940 11 1 0.002087782 0.000156123 0.000437102 12 1 -0.001357380 0.000910709 0.000751200 13 1 -0.001873942 -0.000106470 -0.000548770 14 1 0.001006802 0.001006387 0.000547240 15 1 -0.000071686 0.002079198 -0.000541371 16 1 0.000139553 -0.002029097 0.000284423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642159 RMS 0.001428835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005718286 RMS 0.001246563 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.17D-03 DEPred=-7.87D-03 R= 9.11D-01 SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4359D-01 Trust test= 9.11D-01 RLast= 2.15D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00652 0.00658 0.01575 0.01580 Eigenvalues --- 0.02875 0.02875 0.02877 0.02878 0.04097 Eigenvalues --- 0.04110 0.05405 0.05425 0.09266 0.09334 Eigenvalues --- 0.12820 0.12876 0.15756 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21945 0.21953 Eigenvalues --- 0.22000 0.22145 0.28649 0.31429 0.31535 Eigenvalues --- 0.31796 0.31992 0.32039 0.32225 0.33286 Eigenvalues --- 0.33391 0.33569 0.33595 0.33634 0.35623 Eigenvalues --- 0.57098 0.611931000.000001000.000001000.00000 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=-2.85789460D-04 EMin= 2.83767789D-03 Quartic linear search produced a step of -0.06556. Iteration 1 RMS(Cart)= 0.02648563 RMS(Int)= 0.00031597 Iteration 2 RMS(Cart)= 0.00041688 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92143 0.00191 -0.00118 0.00779 0.00662 2.92804 R2 2.85038 0.00033 -0.00003 0.00103 0.00100 2.85138 R3 2.04511 0.00140 0.00407 -0.00139 0.00268 2.04779 R4 2.05579 -0.00041 0.00354 -0.00595 -0.00241 2.05338 R5 2.84786 0.00099 0.00020 0.00268 0.00287 2.85073 R6 2.05399 0.00047 0.00352 -0.00335 0.00016 2.05416 R7 2.04862 0.00044 0.00393 -0.00398 -0.00004 2.04857 R8 2.48075 0.00572 0.00344 0.00493 0.00838 2.48913 R9 2.02792 0.00169 0.00376 -0.00028 0.00348 2.03141 R10 2.02447 0.00156 0.00369 -0.00058 0.00311 2.02758 R11 2.02705 0.00165 0.00345 -0.00002 0.00343 2.03048 R12 2.48166 0.00499 0.00336 0.00384 0.00720 2.48886 R13 2.02495 0.00133 0.00364 -0.00117 0.00247 2.02742 R14 2.02583 0.00188 0.00351 0.00053 0.00404 2.02987 R15 2.03200 0.00170 0.00352 0.00008 0.00359 2.03560 A1 1.96674 -0.00216 -0.00088 -0.01009 -0.01098 1.95576 A2 1.90603 0.00045 0.00055 0.00008 0.00064 1.90666 A3 1.89709 0.00013 0.00097 -0.00407 -0.00310 1.89399 A4 1.91909 0.00080 0.00132 0.00190 0.00320 1.92229 A5 1.90013 0.00071 -0.00165 0.00433 0.00262 1.90275 A6 1.87225 0.00017 -0.00031 0.00873 0.00841 1.88066 A7 1.95884 -0.00114 -0.00053 -0.00591 -0.00645 1.95239 A8 1.90025 0.00016 0.00185 -0.00499 -0.00316 1.89709 A9 1.91459 -0.00069 -0.00089 -0.00551 -0.00638 1.90821 A10 1.91446 0.00022 -0.00094 0.00146 0.00048 1.91494 A11 1.90664 0.00114 0.00072 0.00734 0.00804 1.91468 A12 1.86679 0.00037 -0.00019 0.00826 0.00803 1.87482 A13 2.17367 -0.00011 -0.00069 0.00050 -0.00020 2.17347 A14 2.02589 -0.00126 0.00123 -0.00922 -0.00799 2.01790 A15 2.08354 0.00136 -0.00053 0.00861 0.00807 2.09162 A16 2.12157 0.00049 -0.00053 0.00365 0.00312 2.12470 A17 2.12371 0.00081 -0.00029 0.00518 0.00488 2.12859 A18 2.03790 -0.00131 0.00082 -0.00883 -0.00801 2.02989 A19 2.12332 0.00031 -0.00079 0.00295 0.00216 2.12549 A20 2.12057 0.00090 -0.00005 0.00535 0.00530 2.12587 A21 2.03929 -0.00121 0.00084 -0.00830 -0.00746 2.03183 A22 2.18424 -0.00059 -0.00133 -0.00065 -0.00197 2.18227 A23 2.01851 -0.00085 0.00157 -0.00770 -0.00613 2.01238 A24 2.08044 0.00144 -0.00025 0.00835 0.00810 2.08854 D1 1.14755 -0.00001 0.00062 0.02973 0.03034 1.17789 D2 -0.97532 0.00034 0.00089 0.03520 0.03607 -0.93925 D3 -3.01270 0.00020 0.00057 0.03123 0.03180 -2.98089 D4 -0.99054 0.00011 -0.00086 0.03409 0.03322 -0.95732 D5 -3.11341 0.00046 -0.00060 0.03956 0.03895 -3.07447 D6 1.13240 0.00032 -0.00091 0.03560 0.03468 1.16708 D7 -3.02789 -0.00040 -0.00136 0.02589 0.02455 -3.00334 D8 1.13242 -0.00006 -0.00109 0.03136 0.03028 1.16271 D9 -0.90495 -0.00020 -0.00141 0.02740 0.02602 -0.87894 D10 -2.10404 0.00002 -0.00097 0.02177 0.02079 -2.08324 D11 1.03868 -0.00001 -0.00092 0.01954 0.01862 1.05730 D12 0.02670 -0.00032 0.00009 0.01627 0.01634 0.04305 D13 -3.11376 -0.00035 0.00014 0.01405 0.01417 -3.09959 D14 2.07315 0.00076 -0.00052 0.03044 0.02994 2.10308 D15 -1.06732 0.00072 -0.00047 0.02821 0.02777 -1.03955 D16 2.08804 -0.00012 -0.00050 0.00734 0.00685 2.09489 D17 -1.04021 -0.00005 -0.00169 0.01663 0.01492 -1.02529 D18 -2.08042 -0.00052 0.00084 -0.00192 -0.00108 -2.08150 D19 1.07451 -0.00044 -0.00035 0.00737 0.00699 1.08150 D20 -0.03943 0.00071 0.00048 0.01313 0.01365 -0.02579 D21 3.11550 0.00079 -0.00071 0.02242 0.02172 3.13722 D22 -3.13266 -0.00001 -0.00084 0.00358 0.00276 -3.12990 D23 0.00784 0.00012 -0.00064 0.00710 0.00648 0.01432 D24 -0.00482 -0.00011 0.00039 -0.00612 -0.00575 -0.01057 D25 3.13568 0.00002 0.00059 -0.00260 -0.00203 3.13365 D26 -3.13505 -0.00005 -0.00030 -0.00145 -0.00175 -3.13680 D27 0.00538 -0.00002 -0.00035 0.00084 0.00050 0.00588 D28 0.00424 -0.00004 -0.00016 -0.00146 -0.00162 0.00261 D29 -3.13852 -0.00001 -0.00021 0.00083 0.00063 -3.13789 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.080555 0.001800 NO RMS Displacement 0.026532 0.001200 NO Predicted change in Energy=-1.762158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674271 1.362206 -1.050368 2 6 0 -0.416693 0.729238 -0.150393 3 6 0 -1.000380 1.731539 0.814183 4 6 0 -2.272018 2.072066 0.858557 5 6 0 2.377080 2.974893 -0.160037 6 6 0 1.902079 1.750907 -0.264155 7 1 0 0.263298 2.229563 -1.553432 8 1 0 0.955379 0.639803 -1.811823 9 1 0 0.023315 -0.097521 0.401387 10 1 0 -1.203829 0.320845 -0.773941 11 1 0 -0.298959 2.194486 1.484451 12 1 0 -2.637457 2.799387 1.557611 13 1 0 -3.000749 1.636524 0.199944 14 1 0 3.259069 3.192063 0.410901 15 1 0 1.903510 3.808943 -0.643680 16 1 0 2.402747 0.940212 0.238287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549454 0.000000 3 C 2.533261 1.508544 0.000000 4 C 3.581692 2.502678 1.317191 0.000000 5 C 2.508587 3.584443 3.728575 4.844249 0.000000 6 C 1.508884 2.536425 3.096361 4.334364 1.317046 7 H 1.083642 2.163765 2.729562 3.502902 2.639156 8 H 1.086601 2.156602 3.451491 4.427008 3.194101 9 H 2.159198 1.087013 2.136308 3.191343 3.910899 10 H 2.165203 1.084057 2.133913 2.621613 4.499306 11 H 2.839925 2.198528 1.074974 2.073570 3.236443 12 H 4.453604 3.483473 2.091173 1.072948 5.303461 13 H 3.891569 2.761024 2.094706 1.074484 5.553546 14 H 3.487817 4.460021 4.520915 5.661070 1.072864 15 H 2.768203 3.887320 3.856624 4.765343 1.074159 16 H 2.196893 2.853914 3.541063 4.849666 2.073463 6 7 8 9 10 6 C 0.000000 7 H 2.139380 0.000000 8 H 2.127457 1.753020 0.000000 9 H 2.718342 3.048643 2.512108 0.000000 10 H 3.457111 2.530468 2.416839 1.749945 0.000000 11 H 2.845865 3.089675 3.854326 2.555422 3.070773 12 H 5.002551 4.291581 5.378230 4.099834 3.692505 13 H 4.926073 3.752336 4.548804 3.491770 2.430718 14 H 2.091424 3.709401 4.094084 4.614278 5.437389 15 H 2.092738 2.452017 3.508128 4.459569 4.673259 16 H 1.077192 3.074072 2.527463 2.600997 3.796789 11 12 13 14 15 11 H 0.000000 12 H 2.416574 0.000000 13 H 3.043180 1.824141 0.000000 14 H 3.848017 6.019814 6.453645 0.000000 15 H 3.462121 5.146383 5.429813 1.824890 0.000000 16 H 3.228830 5.531799 5.448311 2.415350 3.042486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.654246 0.908274 0.480213 2 6 0 -0.707048 0.958260 -0.258155 3 6 0 -1.359880 -0.400045 -0.325399 4 6 0 -2.538567 -0.688148 0.187128 5 6 0 2.298047 -0.955304 0.136698 6 6 0 1.690430 0.131045 -0.293717 7 1 0 0.512972 0.468261 1.460371 8 1 0 1.007662 1.926005 0.621716 9 1 0 -0.544192 1.337093 -1.263919 10 1 0 -1.364798 1.655213 0.248600 11 1 0 -0.787864 -1.166875 -0.815644 12 1 0 -2.956438 -1.674249 0.122273 13 1 0 -3.135630 0.049834 0.690532 14 1 0 3.031780 -1.465241 -0.457135 15 1 0 2.087138 -1.377214 1.101751 16 1 0 1.926006 0.522675 -1.269151 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0506417 1.9180887 1.6554360 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 217.6031458333 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692637946 A.U. after 11 cycles Convg = 0.2344D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000731016 0.001053025 -0.000963166 2 6 -0.001073200 -0.000738369 0.000970944 3 6 -0.001102647 0.000698763 -0.000318921 4 6 0.001436329 -0.000639047 -0.000002269 5 6 -0.000616965 -0.001094757 0.000066473 6 6 0.000490390 0.000721091 0.000104586 7 1 -0.000138813 0.000018170 -0.000063797 8 1 0.000113460 -0.000284113 0.000000322 9 1 0.000127138 -0.000076537 0.000162767 10 1 -0.000237059 -0.000012391 -0.000166808 11 1 0.000154441 -0.000082172 0.000123379 12 1 -0.000178250 0.000288271 0.000200972 13 1 -0.000148457 -0.000101449 -0.000125512 14 1 0.000273017 0.000201948 0.000319790 15 1 -0.000013804 0.000122617 -0.000208692 16 1 0.000183404 -0.000075049 -0.000100068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436329 RMS 0.000513720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001480737 RMS 0.000290198 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.88D-04 DEPred=-1.76D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.4853D-01 3.5947D-01 Trust test= 1.06D+00 RLast= 1.20D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00599 0.00653 0.01584 0.01603 Eigenvalues --- 0.02867 0.02875 0.02878 0.02883 0.04150 Eigenvalues --- 0.04179 0.05270 0.05453 0.09056 0.09248 Eigenvalues --- 0.12785 0.12854 0.15291 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16123 0.21380 0.21978 Eigenvalues --- 0.22003 0.22064 0.27676 0.31464 0.31557 Eigenvalues --- 0.31945 0.32023 0.32091 0.32229 0.33288 Eigenvalues --- 0.33417 0.33570 0.33621 0.33642 0.35041 Eigenvalues --- 0.57104 0.699711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.37512443D-05 EMin= 2.84311251D-03 Quartic linear search produced a step of 0.07312. Iteration 1 RMS(Cart)= 0.01103844 RMS(Int)= 0.00004652 Iteration 2 RMS(Cart)= 0.00007181 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92804 0.00148 0.00048 0.00580 0.00629 2.93433 R2 2.85138 0.00032 0.00007 0.00112 0.00120 2.85258 R3 2.04779 0.00010 0.00020 0.00014 0.00034 2.04813 R4 2.05338 0.00022 -0.00018 0.00044 0.00027 2.05364 R5 2.85073 -0.00003 0.00021 -0.00004 0.00017 2.85091 R6 2.05416 0.00019 0.00001 0.00043 0.00044 2.05460 R7 2.04857 0.00027 0.00000 0.00067 0.00066 2.04924 R8 2.48913 -0.00119 0.00061 -0.00221 -0.00159 2.48754 R9 2.03141 0.00014 0.00025 0.00032 0.00058 2.03198 R10 2.02758 0.00039 0.00023 0.00110 0.00133 2.02890 R11 2.03048 0.00022 0.00025 0.00058 0.00083 2.03131 R12 2.48886 -0.00083 0.00053 -0.00156 -0.00104 2.48782 R13 2.02742 0.00044 0.00018 0.00124 0.00142 2.02884 R14 2.02987 0.00020 0.00030 0.00052 0.00082 2.03068 R15 2.03560 0.00010 0.00026 0.00019 0.00045 2.03605 A1 1.95576 -0.00036 -0.00080 -0.00241 -0.00321 1.95255 A2 1.90666 -0.00003 0.00005 -0.00064 -0.00060 1.90607 A3 1.89399 0.00011 -0.00023 -0.00005 -0.00028 1.89370 A4 1.92229 0.00024 0.00023 0.00180 0.00203 1.92433 A5 1.90275 0.00004 0.00019 -0.00021 -0.00003 1.90272 A6 1.88066 0.00002 0.00062 0.00165 0.00226 1.88292 A7 1.95239 -0.00038 -0.00047 -0.00244 -0.00292 1.94947 A8 1.89709 0.00007 -0.00023 -0.00046 -0.00070 1.89639 A9 1.90821 0.00015 -0.00047 0.00107 0.00060 1.90881 A10 1.91494 0.00008 0.00003 -0.00039 -0.00036 1.91458 A11 1.91468 0.00010 0.00059 0.00068 0.00127 1.91595 A12 1.87482 0.00001 0.00059 0.00171 0.00230 1.87712 A13 2.17347 -0.00003 -0.00001 -0.00009 -0.00011 2.17336 A14 2.01790 -0.00009 -0.00058 -0.00094 -0.00153 2.01637 A15 2.09162 0.00013 0.00059 0.00115 0.00174 2.09336 A16 2.12470 0.00008 0.00023 0.00068 0.00090 2.12560 A17 2.12859 -0.00004 0.00036 -0.00014 0.00022 2.12881 A18 2.02989 -0.00004 -0.00059 -0.00054 -0.00112 2.02877 A19 2.12549 0.00014 0.00016 0.00105 0.00121 2.12670 A20 2.12587 -0.00008 0.00039 -0.00040 -0.00001 2.12586 A21 2.03183 -0.00006 -0.00055 -0.00066 -0.00120 2.03063 A22 2.18227 -0.00001 -0.00014 -0.00003 -0.00018 2.18209 A23 2.01238 0.00005 -0.00045 0.00003 -0.00042 2.01196 A24 2.08854 -0.00004 0.00059 0.00000 0.00059 2.08913 D1 1.17789 0.00002 0.00222 -0.00136 0.00086 1.17875 D2 -0.93925 0.00012 0.00264 0.00101 0.00364 -0.93561 D3 -2.98089 -0.00001 0.00233 -0.00138 0.00095 -2.97994 D4 -0.95732 -0.00002 0.00243 -0.00159 0.00084 -0.95648 D5 -3.07447 0.00008 0.00285 0.00078 0.00363 -3.07084 D6 1.16708 -0.00005 0.00254 -0.00160 0.00093 1.16801 D7 -3.00334 -0.00009 0.00180 -0.00317 -0.00137 -3.00471 D8 1.16271 0.00001 0.00221 -0.00080 0.00141 1.16412 D9 -0.87894 -0.00012 0.00190 -0.00319 -0.00128 -0.88022 D10 -2.08324 0.00014 0.00152 0.01762 0.01914 -2.06410 D11 1.05730 0.00008 0.00136 0.01326 0.01462 1.07193 D12 0.04305 0.00002 0.00120 0.01642 0.01762 0.06066 D13 -3.09959 -0.00004 0.00104 0.01206 0.01310 -3.08649 D14 2.10308 0.00021 0.00219 0.01936 0.02155 2.12463 D15 -1.03955 0.00014 0.00203 0.01499 0.01703 -1.02253 D16 2.09489 0.00012 0.00050 0.01001 0.01051 2.10540 D17 -1.02529 0.00002 0.00109 0.00356 0.00465 -1.02064 D18 -2.08150 0.00001 -0.00008 0.00756 0.00748 -2.07402 D19 1.08150 -0.00009 0.00051 0.00111 0.00163 1.08313 D20 -0.02579 0.00012 0.00100 0.00982 0.01082 -0.01497 D21 3.13722 0.00002 0.00159 0.00337 0.00496 -3.14100 D22 -3.12990 -0.00001 0.00020 -0.00190 -0.00170 -3.13160 D23 0.01432 -0.00004 0.00047 -0.00279 -0.00232 0.01200 D24 -0.01057 0.00009 -0.00042 0.00478 0.00436 -0.00621 D25 3.13365 0.00006 -0.00015 0.00389 0.00374 3.13739 D26 -3.13680 -0.00015 -0.00013 -0.00665 -0.00678 3.13961 D27 0.00588 -0.00008 0.00004 -0.00211 -0.00207 0.00381 D28 0.00261 -0.00016 -0.00012 -0.00688 -0.00700 -0.00439 D29 -3.13789 -0.00009 0.00005 -0.00234 -0.00230 -3.14019 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.032076 0.001800 NO RMS Displacement 0.011058 0.001200 NO Predicted change in Energy=-1.776139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675918 1.358985 -1.056790 2 6 0 -0.417039 0.729175 -0.151300 3 6 0 -0.996433 1.739000 0.808145 4 6 0 -2.268209 2.074667 0.859932 5 6 0 2.368613 2.973303 -0.150335 6 6 0 1.903650 1.747388 -0.269095 7 1 0 0.264764 2.225156 -1.562131 8 1 0 0.956599 0.632473 -1.814685 9 1 0 0.024317 -0.093917 0.405323 10 1 0 -1.205599 0.318453 -0.772125 11 1 0 -0.290540 2.206623 1.470920 12 1 0 -2.632020 2.806852 1.555829 13 1 0 -3.000880 1.631002 0.210458 14 1 0 3.247697 3.192500 0.425698 15 1 0 1.889912 3.809163 -0.626706 16 1 0 2.409917 0.934333 0.224354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552781 0.000000 3 C 2.533605 1.508635 0.000000 4 C 3.585235 2.501954 1.316347 0.000000 5 C 2.508565 3.577145 3.710219 4.829938 0.000000 6 C 1.509518 2.536973 3.093703 4.334308 1.316496 7 H 1.083822 2.166393 2.728585 3.507847 2.641793 8 H 1.086742 2.159417 3.452242 4.430902 3.200520 9 H 2.161777 1.087246 2.136300 3.188276 3.900297 10 H 2.168835 1.084408 2.135172 2.622411 4.495535 11 H 2.835815 2.197829 1.075280 2.074100 3.207392 12 H 4.456967 3.483845 2.091527 1.073650 5.286306 13 H 3.898558 2.760507 2.094446 1.074925 5.546476 14 H 3.489068 4.453222 4.502396 5.644761 1.073615 15 H 2.768054 3.877417 3.830843 4.744316 1.074591 16 H 2.197364 2.859175 3.548453 4.856870 2.073523 6 7 8 9 10 6 C 0.000000 7 H 2.141530 0.000000 8 H 2.128095 1.754725 0.000000 9 H 2.716088 3.050703 2.515001 0.000000 10 H 3.458659 2.534086 2.420875 1.751892 0.000000 11 H 2.837785 3.083521 3.850780 2.554822 3.071444 12 H 5.002511 4.295510 5.382051 4.098078 3.694073 13 H 4.929294 3.762914 4.556304 3.487855 2.431315 14 H 2.092259 3.712829 4.101486 4.603383 5.433854 15 H 2.092604 2.454628 3.517631 4.447422 4.667803 16 H 1.077430 3.075619 2.522089 2.604061 3.800556 11 12 13 14 15 11 H 0.000000 12 H 2.418680 0.000000 13 H 3.044018 1.824474 0.000000 14 H 3.818843 5.999749 6.444325 0.000000 15 H 3.423819 5.120152 5.418955 1.825214 0.000000 16 H 3.234984 5.540783 5.455480 2.416968 3.042919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.657421 0.913990 0.481629 2 6 0 -0.705651 0.959248 -0.260742 3 6 0 -1.354217 -0.401597 -0.319432 4 6 0 -2.536736 -0.686785 0.183645 5 6 0 2.285045 -0.963076 0.134701 6 6 0 1.692813 0.132994 -0.290804 7 1 0 0.514350 0.478305 1.463657 8 1 0 1.010484 1.932855 0.616784 9 1 0 -0.540234 1.330161 -1.269287 10 1 0 -1.365260 1.658725 0.240846 11 1 0 -0.776036 -1.170156 -0.800318 12 1 0 -2.953142 -1.674641 0.124731 13 1 0 -3.140426 0.054948 0.674413 14 1 0 3.014929 -1.479814 -0.459354 15 1 0 2.065700 -1.388246 1.096919 16 1 0 1.937585 0.529222 -1.262373 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0183564 1.9265281 1.6586623 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 217.6364822160 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692657334 A.U. after 10 cycles Convg = 0.4679D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255186 0.000103513 -0.000127219 2 6 -0.000037306 0.000129650 0.000203842 3 6 -0.000107958 -0.000150187 0.000073289 4 6 -0.000055874 0.000063903 0.000101572 5 6 0.000044596 0.000058226 0.000134506 6 6 -0.000110439 0.000015477 0.000041377 7 1 0.000043809 -0.000141864 0.000026289 8 1 -0.000071439 -0.000052795 -0.000015759 9 1 -0.000027591 -0.000003328 -0.000082655 10 1 0.000046198 0.000048921 0.000024477 11 1 -0.000130336 0.000038759 -0.000132710 12 1 0.000069234 -0.000079872 -0.000065318 13 1 0.000101581 0.000043330 0.000006762 14 1 -0.000076304 -0.000061494 -0.000077695 15 1 0.000011586 -0.000114621 0.000016300 16 1 0.000045058 0.000102379 -0.000127058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255186 RMS 0.000092615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227730 RMS 0.000068062 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.94D-05 DEPred=-1.78D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 4.93D-02 DXNew= 8.4853D-01 1.4782D-01 Trust test= 1.09D+00 RLast= 4.93D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00274 0.00448 0.00653 0.01587 0.01679 Eigenvalues --- 0.02861 0.02876 0.02877 0.02947 0.04197 Eigenvalues --- 0.04249 0.05458 0.05531 0.08939 0.09226 Eigenvalues --- 0.12777 0.12827 0.15875 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16315 0.21515 0.21998 Eigenvalues --- 0.22048 0.22817 0.27103 0.31505 0.31616 Eigenvalues --- 0.31959 0.32029 0.32123 0.32363 0.33291 Eigenvalues --- 0.33399 0.33570 0.33632 0.33702 0.37329 Eigenvalues --- 0.57127 0.678481000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.63212403D-07. DIIS coeffs: 1.10197 -0.10197 Iteration 1 RMS(Cart)= 0.00663955 RMS(Int)= 0.00002455 Iteration 2 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93433 0.00014 0.00064 0.00098 0.00163 2.93596 R2 2.85258 -0.00008 0.00012 -0.00019 -0.00006 2.85251 R3 2.04813 -0.00014 0.00003 -0.00039 -0.00036 2.04777 R4 2.05364 0.00003 0.00003 0.00004 0.00007 2.05371 R5 2.85091 -0.00002 0.00002 0.00002 0.00004 2.85095 R6 2.05460 -0.00005 0.00004 -0.00015 -0.00010 2.05449 R7 2.04924 -0.00007 0.00007 -0.00020 -0.00013 2.04910 R8 2.48754 -0.00010 -0.00016 -0.00002 -0.00018 2.48735 R9 2.03198 -0.00015 0.00006 -0.00037 -0.00031 2.03167 R10 2.02890 -0.00012 0.00014 -0.00025 -0.00011 2.02879 R11 2.03131 -0.00009 0.00008 -0.00016 -0.00008 2.03124 R12 2.48782 -0.00011 -0.00011 -0.00005 -0.00015 2.48766 R13 2.02884 -0.00012 0.00014 -0.00025 -0.00010 2.02874 R14 2.03068 -0.00010 0.00008 -0.00018 -0.00009 2.03059 R15 2.03605 -0.00011 0.00005 -0.00025 -0.00021 2.03584 A1 1.95255 0.00002 -0.00033 -0.00028 -0.00061 1.95194 A2 1.90607 -0.00004 -0.00006 -0.00055 -0.00061 1.90546 A3 1.89370 -0.00003 -0.00003 -0.00034 -0.00036 1.89334 A4 1.92433 0.00002 0.00021 0.00042 0.00063 1.92495 A5 1.90272 0.00004 0.00000 0.00069 0.00069 1.90341 A6 1.88292 -0.00001 0.00023 0.00005 0.00028 1.88321 A7 1.94947 0.00023 -0.00030 0.00097 0.00068 1.95015 A8 1.89639 -0.00008 -0.00007 -0.00026 -0.00033 1.89606 A9 1.90881 -0.00007 0.00006 -0.00088 -0.00082 1.90799 A10 1.91458 -0.00001 -0.00004 0.00074 0.00070 1.91528 A11 1.91595 -0.00010 0.00013 -0.00055 -0.00042 1.91553 A12 1.87712 0.00002 0.00023 -0.00006 0.00018 1.87730 A13 2.17336 0.00006 -0.00001 0.00027 0.00026 2.17361 A14 2.01637 0.00004 -0.00016 -0.00001 -0.00016 2.01620 A15 2.09336 -0.00009 0.00018 -0.00030 -0.00012 2.09324 A16 2.12560 -0.00001 0.00009 0.00005 0.00014 2.12574 A17 2.12881 -0.00004 0.00002 -0.00013 -0.00010 2.12871 A18 2.02877 0.00005 -0.00011 0.00008 -0.00004 2.02873 A19 2.12670 -0.00001 0.00012 0.00005 0.00017 2.12687 A20 2.12586 -0.00005 0.00000 -0.00021 -0.00021 2.12565 A21 2.03063 0.00006 -0.00012 0.00016 0.00003 2.03066 A22 2.18209 0.00005 -0.00002 0.00017 0.00016 2.18224 A23 2.01196 0.00003 -0.00004 0.00004 0.00000 2.01195 A24 2.08913 -0.00008 0.00006 -0.00021 -0.00015 2.08898 D1 1.17875 0.00003 0.00009 0.00411 0.00420 1.18295 D2 -0.93561 -0.00005 0.00037 0.00275 0.00312 -0.93249 D3 -2.97994 0.00001 0.00010 0.00346 0.00355 -2.97639 D4 -0.95648 0.00002 0.00009 0.00415 0.00423 -0.95224 D5 -3.07084 -0.00006 0.00037 0.00278 0.00315 -3.06769 D6 1.16801 0.00000 0.00010 0.00349 0.00359 1.17160 D7 -3.00471 0.00007 -0.00014 0.00458 0.00444 -3.00027 D8 1.16412 -0.00001 0.00014 0.00321 0.00335 1.16747 D9 -0.88022 0.00005 -0.00013 0.00392 0.00379 -0.87643 D10 -2.06410 0.00005 0.00195 0.00914 0.01109 -2.05301 D11 1.07193 0.00007 0.00149 0.01087 0.01236 1.08429 D12 0.06066 0.00002 0.00180 0.00855 0.01034 0.07101 D13 -3.08649 0.00005 0.00134 0.01028 0.01161 -3.07488 D14 2.12463 0.00005 0.00220 0.00928 0.01147 2.13610 D15 -1.02253 0.00007 0.00174 0.01101 0.01275 -1.00978 D16 2.10540 -0.00002 0.00107 0.00090 0.00197 2.10736 D17 -1.02064 0.00002 0.00047 0.00346 0.00393 -1.01670 D18 -2.07402 0.00002 0.00076 0.00170 0.00246 -2.07156 D19 1.08313 0.00006 0.00017 0.00426 0.00443 1.08756 D20 -0.01497 -0.00002 0.00110 0.00174 0.00284 -0.01212 D21 -3.14100 0.00002 0.00051 0.00430 0.00481 -3.13619 D22 -3.13160 0.00002 -0.00017 0.00126 0.00109 -3.13051 D23 0.01200 -0.00002 -0.00024 0.00001 -0.00023 0.01177 D24 -0.00621 -0.00002 0.00044 -0.00141 -0.00096 -0.00717 D25 3.13739 -0.00006 0.00038 -0.00266 -0.00228 3.13511 D26 3.13961 0.00004 -0.00069 0.00162 0.00093 3.14054 D27 0.00381 0.00001 -0.00021 -0.00018 -0.00039 0.00342 D28 -0.00439 0.00001 -0.00071 0.00039 -0.00033 -0.00471 D29 -3.14019 -0.00002 -0.00023 -0.00142 -0.00165 3.14135 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.025778 0.001800 NO RMS Displacement 0.006642 0.001200 NO Predicted change in Energy=-2.759242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676555 1.357979 -1.058145 2 6 0 -0.416041 0.730231 -0.149319 3 6 0 -0.996753 1.742485 0.806799 4 6 0 -2.269201 2.075090 0.859363 5 6 0 2.366445 2.971758 -0.145519 6 6 0 1.906037 1.745044 -0.272590 7 1 0 0.265107 2.224037 -1.563035 8 1 0 0.954213 0.630167 -1.815957 9 1 0 0.026374 -0.090840 0.409336 10 1 0 -1.204233 0.317162 -0.768932 11 1 0 -0.290838 2.216005 1.465083 12 1 0 -2.633669 2.809866 1.552087 13 1 0 -3.001691 1.626981 0.212809 14 1 0 3.247536 3.189802 0.427776 15 1 0 1.882284 3.809389 -0.613065 16 1 0 2.418539 0.929999 0.210800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553641 0.000000 3 C 2.534921 1.508657 0.000000 4 C 3.587278 2.502056 1.316250 0.000000 5 C 2.508564 3.573050 3.705283 4.827319 0.000000 6 C 1.509484 2.537141 3.096978 4.338531 1.316415 7 H 1.083632 2.166567 2.727690 3.508975 2.642737 8 H 1.086777 2.159929 3.452879 4.431200 3.204343 9 H 2.162247 1.087191 2.136784 3.188015 3.894008 10 H 2.168941 1.084340 2.134835 2.622177 4.492801 11 H 2.835267 2.197610 1.075115 2.073806 3.197867 12 H 4.458573 3.483897 2.091471 1.073592 5.282917 13 H 3.900920 2.760594 2.094264 1.074884 5.545602 14 H 3.489051 4.450205 4.500263 5.644753 1.073560 15 H 2.767904 3.870216 3.817979 4.733990 1.074541 16 H 2.197247 2.864338 3.560837 4.868959 2.073271 6 7 8 9 10 6 C 0.000000 7 H 2.141806 0.000000 8 H 2.128592 1.754782 0.000000 9 H 2.714521 3.050556 2.516479 0.000000 10 H 3.458175 2.534902 2.419322 1.751906 0.000000 11 H 2.840347 3.078739 3.851008 2.556708 3.070947 12 H 5.007217 4.295356 5.382166 4.098268 3.693777 13 H 4.933086 3.765907 4.556172 3.486933 2.431109 14 H 2.092237 3.713612 4.104315 4.597698 5.431612 15 H 2.092369 2.455819 3.523595 4.438636 4.663317 16 H 1.077322 3.075434 2.518312 2.608444 3.802620 11 12 13 14 15 11 H 0.000000 12 H 2.418491 0.000000 13 H 3.043659 1.824370 0.000000 14 H 3.813709 5.999750 6.445266 0.000000 15 H 3.402945 5.106933 5.412780 1.825144 0.000000 16 H 3.250809 5.554975 5.464858 2.416820 3.042566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.658677 0.914754 0.482864 2 6 0 -0.703762 0.958094 -0.262575 3 6 0 -1.353858 -0.402187 -0.317880 4 6 0 -2.538488 -0.684024 0.181853 5 6 0 2.280285 -0.966945 0.132870 6 6 0 1.696026 0.135022 -0.288153 7 1 0 0.513693 0.478891 1.464324 8 1 0 1.009624 1.934299 0.618687 9 1 0 -0.536089 1.326190 -1.271721 10 1 0 -1.363402 1.659486 0.236138 11 1 0 -0.774049 -1.173733 -0.791599 12 1 0 -2.955395 -1.671806 0.126412 13 1 0 -3.143054 0.060375 0.667389 14 1 0 3.012654 -1.481943 -0.459535 15 1 0 2.052294 -1.398295 1.090259 16 1 0 1.950441 0.538252 -1.254228 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0163853 1.9274075 1.6584583 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 217.6319069918 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692660324 A.U. after 9 cycles Convg = 0.7048D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039847 -0.000057545 0.000268252 2 6 0.000070303 0.000158851 -0.000077437 3 6 0.000165616 -0.000059814 -0.000096384 4 6 -0.000155869 0.000080353 -0.000016488 5 6 0.000074299 0.000155067 0.000038442 6 6 -0.000047197 -0.000103574 -0.000168798 7 1 0.000042023 -0.000023768 -0.000036117 8 1 -0.000039261 0.000019514 0.000043667 9 1 -0.000046314 0.000003975 -0.000029930 10 1 -0.000005380 -0.000026128 0.000021652 11 1 -0.000053536 -0.000000423 0.000030112 12 1 0.000066669 -0.000070308 -0.000014718 13 1 0.000054008 -0.000014289 0.000036741 14 1 -0.000078819 -0.000055854 -0.000005274 15 1 -0.000006759 -0.000062729 0.000015482 16 1 0.000000063 0.000056672 -0.000009201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268252 RMS 0.000079487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000182007 RMS 0.000044070 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.99D-06 DEPred=-2.76D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6393D-02 Trust test= 1.08D+00 RLast= 3.21D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00271 0.00312 0.00652 0.01589 0.01833 Eigenvalues --- 0.02860 0.02877 0.02921 0.03077 0.04201 Eigenvalues --- 0.04330 0.05470 0.05484 0.09084 0.09252 Eigenvalues --- 0.12801 0.12865 0.15953 0.15999 0.16000 Eigenvalues --- 0.16005 0.16041 0.16128 0.21970 0.22005 Eigenvalues --- 0.22088 0.22850 0.28808 0.31638 0.31698 Eigenvalues --- 0.32025 0.32042 0.32342 0.32733 0.33314 Eigenvalues --- 0.33561 0.33569 0.33632 0.33883 0.36747 Eigenvalues --- 0.57127 0.700611000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.19567739D-07. DIIS coeffs: 1.06061 -0.01511 -0.04550 Iteration 1 RMS(Cart)= 0.00330775 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93596 -0.00018 0.00038 -0.00045 -0.00007 2.93589 R2 2.85251 -0.00012 0.00005 -0.00041 -0.00036 2.85215 R3 2.04777 -0.00002 -0.00001 -0.00010 -0.00011 2.04766 R4 2.05371 -0.00005 0.00002 -0.00018 -0.00016 2.05355 R5 2.85095 -0.00011 0.00001 -0.00033 -0.00032 2.85063 R6 2.05449 -0.00004 0.00001 -0.00014 -0.00013 2.05437 R7 2.04910 0.00000 0.00002 -0.00003 -0.00001 2.04910 R8 2.48735 0.00003 -0.00008 0.00013 0.00004 2.48740 R9 2.03167 -0.00002 0.00001 -0.00009 -0.00008 2.03159 R10 2.02879 -0.00008 0.00005 -0.00026 -0.00021 2.02858 R11 2.03124 -0.00005 0.00003 -0.00016 -0.00013 2.03111 R12 2.48766 0.00003 -0.00006 0.00011 0.00006 2.48772 R13 2.02874 -0.00008 0.00006 -0.00026 -0.00021 2.02853 R14 2.03059 -0.00005 0.00003 -0.00016 -0.00013 2.03046 R15 2.03584 -0.00005 0.00001 -0.00016 -0.00015 2.03569 A1 1.95194 0.00008 -0.00018 0.00035 0.00017 1.95211 A2 1.90546 0.00001 -0.00006 0.00007 0.00001 1.90547 A3 1.89334 -0.00004 -0.00004 -0.00034 -0.00037 1.89297 A4 1.92495 -0.00005 0.00013 -0.00012 0.00001 1.92496 A5 1.90341 0.00000 0.00004 0.00025 0.00029 1.90370 A6 1.88321 0.00000 0.00012 -0.00023 -0.00011 1.88309 A7 1.95015 0.00002 -0.00009 0.00029 0.00020 1.95035 A8 1.89606 0.00001 -0.00005 -0.00001 -0.00006 1.89600 A9 1.90799 0.00001 -0.00002 0.00001 -0.00001 1.90798 A10 1.91528 -0.00001 0.00003 0.00000 0.00003 1.91531 A11 1.91553 -0.00001 0.00003 0.00002 0.00005 1.91558 A12 1.87730 -0.00002 0.00012 -0.00034 -0.00023 1.87707 A13 2.17361 -0.00002 0.00001 -0.00005 -0.00004 2.17358 A14 2.01620 0.00006 -0.00008 0.00034 0.00026 2.01646 A15 2.09324 -0.00004 0.00007 -0.00027 -0.00020 2.09304 A16 2.12574 -0.00004 0.00005 -0.00025 -0.00020 2.12555 A17 2.12871 -0.00001 0.00000 -0.00005 -0.00005 2.12866 A18 2.02873 0.00005 -0.00005 0.00030 0.00024 2.02898 A19 2.12687 -0.00004 0.00007 -0.00021 -0.00015 2.12672 A20 2.12565 -0.00002 -0.00001 -0.00012 -0.00013 2.12552 A21 2.03066 0.00006 -0.00005 0.00033 0.00028 2.03094 A22 2.18224 0.00000 0.00000 0.00001 0.00001 2.18225 A23 2.01195 0.00003 -0.00002 0.00018 0.00016 2.01211 A24 2.08898 -0.00003 0.00002 -0.00019 -0.00018 2.08880 D1 1.18295 -0.00002 0.00029 -0.00166 -0.00137 1.18159 D2 -0.93249 -0.00002 0.00035 -0.00185 -0.00149 -0.93398 D3 -2.97639 0.00000 0.00026 -0.00144 -0.00118 -2.97757 D4 -0.95224 -0.00002 0.00029 -0.00179 -0.00149 -0.95374 D5 -3.06769 -0.00002 0.00036 -0.00197 -0.00162 -3.06930 D6 1.17160 -0.00001 0.00026 -0.00156 -0.00130 1.17029 D7 -3.00027 0.00000 0.00021 -0.00136 -0.00115 -3.00142 D8 1.16747 0.00000 0.00027 -0.00154 -0.00128 1.16620 D9 -0.87643 0.00002 0.00017 -0.00114 -0.00096 -0.87739 D10 -2.05301 0.00002 0.00154 0.00542 0.00696 -2.04605 D11 1.08429 -0.00001 0.00141 0.00379 0.00521 1.08950 D12 0.07101 0.00006 0.00143 0.00566 0.00709 0.07810 D13 -3.07488 0.00002 0.00130 0.00404 0.00534 -3.06954 D14 2.13610 0.00003 0.00168 0.00546 0.00713 2.14324 D15 -1.00978 -0.00001 0.00155 0.00383 0.00538 -1.00440 D16 2.10736 0.00002 0.00060 0.00157 0.00217 2.10953 D17 -1.01670 0.00000 0.00045 0.00045 0.00090 -1.01580 D18 -2.07156 0.00003 0.00049 0.00175 0.00224 -2.06932 D19 1.08756 0.00001 0.00034 0.00064 0.00098 1.08854 D20 -0.01212 0.00000 0.00066 0.00135 0.00201 -0.01012 D21 -3.13619 -0.00003 0.00052 0.00023 0.00075 -3.13544 D22 -3.13051 -0.00004 -0.00001 -0.00152 -0.00153 -3.13205 D23 0.01177 0.00001 -0.00012 0.00000 -0.00012 0.01164 D24 -0.00717 -0.00001 0.00014 -0.00036 -0.00022 -0.00739 D25 3.13511 0.00004 0.00003 0.00116 0.00119 3.13631 D26 3.14054 -0.00004 -0.00025 -0.00170 -0.00195 3.13859 D27 0.00342 -0.00001 -0.00012 0.00000 -0.00012 0.00329 D28 -0.00471 -0.00001 -0.00034 -0.00067 -0.00101 -0.00572 D29 3.14135 0.00002 -0.00020 0.00102 0.00082 -3.14102 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.011147 0.001800 NO RMS Displacement 0.003308 0.001200 NO Predicted change in Energy=-7.806478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677372 1.356186 -1.059279 2 6 0 -0.415914 0.730675 -0.149799 3 6 0 -0.995319 1.744200 0.805499 4 6 0 -2.267787 2.076601 0.859435 5 6 0 2.363419 2.971808 -0.143188 6 6 0 1.906657 1.744114 -0.274204 7 1 0 0.266572 2.221399 -1.566017 8 1 0 0.954554 0.626713 -1.815546 9 1 0 0.025494 -0.090498 0.409371 10 1 0 -1.204613 0.317923 -0.768971 11 1 0 -0.288914 2.218144 1.462880 12 1 0 -2.631379 2.811333 1.552494 13 1 0 -3.001036 1.627384 0.214626 14 1 0 3.243609 3.190497 0.431040 15 1 0 1.876385 3.809418 -0.607623 16 1 0 2.421562 0.929259 0.206771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553606 0.000000 3 C 2.534925 1.508488 0.000000 4 C 3.588095 2.501900 1.316273 0.000000 5 C 2.508428 3.570352 3.699750 4.822315 0.000000 6 C 1.509295 2.537099 3.096324 4.338395 1.316446 7 H 1.083575 2.166499 2.728402 3.510949 2.642787 8 H 1.086692 2.159561 3.452629 4.431836 3.206423 9 H 2.162122 1.087124 2.136608 3.187164 3.892163 10 H 2.168903 1.084336 2.134719 2.622021 4.490609 11 H 2.835131 2.197596 1.075073 2.073672 3.190977 12 H 4.459444 3.483565 2.091284 1.073481 5.277225 13 H 3.902188 2.760389 2.094201 1.074816 5.541921 14 H 3.488742 4.447495 4.494498 5.639129 1.073451 15 H 2.767666 3.865605 3.809032 4.725365 1.074473 16 H 2.197122 2.866679 3.563380 4.871586 2.073127 6 7 8 9 10 6 C 0.000000 7 H 2.141603 0.000000 8 H 2.128572 1.754596 0.000000 9 H 2.715115 3.050434 2.515512 0.000000 10 H 3.458153 2.534343 2.419230 1.751703 0.000000 11 H 2.839489 3.079414 3.850576 2.557062 3.070913 12 H 5.006951 4.297820 5.382859 4.097112 3.693502 13 H 4.933359 3.768396 4.557371 3.485532 2.430902 14 H 2.092089 3.713507 4.106082 4.595831 5.429401 15 H 2.092264 2.455977 3.526821 4.435022 4.659306 16 H 1.077243 3.075124 2.516627 2.611913 3.804596 11 12 13 14 15 11 H 0.000000 12 H 2.418066 0.000000 13 H 3.043475 1.824356 0.000000 14 H 3.806427 5.993072 6.440944 0.000000 15 H 3.392293 5.097275 5.406164 1.825153 0.000000 16 H 3.253569 5.557462 5.467359 2.416456 3.042330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.659690 0.916542 0.482340 2 6 0 -0.702968 0.958326 -0.262716 3 6 0 -1.352282 -0.402185 -0.316892 4 6 0 -2.537656 -0.683703 0.181314 5 6 0 2.275927 -0.969671 0.132785 6 6 0 1.696860 0.135468 -0.287189 7 1 0 0.515046 0.482771 1.464712 8 1 0 1.010167 1.936443 0.616007 9 1 0 -0.535814 1.325841 -1.272088 10 1 0 -1.362883 1.659791 0.235525 11 1 0 -0.772048 -1.174109 -0.789379 12 1 0 -2.954429 -1.671399 0.125477 13 1 0 -3.143233 0.061203 0.664659 14 1 0 3.007169 -1.486347 -0.459354 15 1 0 2.043796 -1.402236 1.088554 16 1 0 1.954800 0.539377 -1.251957 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065682 1.9303690 1.6596571 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 217.6629826189 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661079 A.U. after 9 cycles Convg = 0.2445D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079670 -0.000080650 0.000143078 2 6 0.000110096 0.000147342 -0.000102579 3 6 0.000045692 -0.000068928 0.000002272 4 6 -0.000069950 -0.000024714 0.000023055 5 6 -0.000010841 0.000059638 0.000030825 6 6 -0.000044760 -0.000039327 -0.000030191 7 1 0.000010651 0.000019874 -0.000036618 8 1 -0.000000379 0.000007913 -0.000009400 9 1 -0.000014403 -0.000018885 0.000019119 10 1 -0.000007984 -0.000012203 0.000003429 11 1 -0.000015688 0.000016530 0.000006285 12 1 0.000020648 0.000018474 -0.000004596 13 1 0.000014823 0.000007794 -0.000014562 14 1 0.000010780 -0.000021914 -0.000006631 15 1 0.000001825 -0.000013087 -0.000020088 16 1 0.000029162 0.000002144 -0.000003397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147342 RMS 0.000047153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124468 RMS 0.000024090 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.56D-07 DEPred=-7.81D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.66D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00260 0.00308 0.00651 0.01594 0.01886 Eigenvalues --- 0.02854 0.02878 0.02940 0.03490 0.04217 Eigenvalues --- 0.04394 0.05307 0.05471 0.09123 0.09207 Eigenvalues --- 0.12796 0.12882 0.15006 0.15995 0.16000 Eigenvalues --- 0.16006 0.16011 0.16156 0.21614 0.21993 Eigenvalues --- 0.22114 0.23188 0.28325 0.31327 0.31653 Eigenvalues --- 0.32021 0.32096 0.32319 0.32633 0.33338 Eigenvalues --- 0.33538 0.33572 0.33633 0.33844 0.36645 Eigenvalues --- 0.57131 0.716761000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.60510500D-08. DIIS coeffs: 1.06222 -0.00955 -0.10638 0.05371 Iteration 1 RMS(Cart)= 0.00044342 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93589 -0.00012 -0.00026 -0.00026 -0.00051 2.93538 R2 2.85215 -0.00003 -0.00009 -0.00006 -0.00015 2.85201 R3 2.04766 0.00003 -0.00004 0.00014 0.00010 2.04776 R4 2.05355 0.00000 -0.00002 0.00002 0.00000 2.05355 R5 2.85063 -0.00002 -0.00003 -0.00011 -0.00014 2.85049 R6 2.05437 0.00002 -0.00004 0.00010 0.00006 2.05443 R7 2.04910 0.00001 -0.00004 0.00009 0.00005 2.04915 R8 2.48740 0.00003 0.00008 -0.00002 0.00006 2.48746 R9 2.03159 0.00000 -0.00005 0.00006 0.00001 2.03160 R10 2.02858 0.00000 -0.00009 0.00008 -0.00001 2.02858 R11 2.03111 0.00000 -0.00006 0.00003 -0.00002 2.03109 R12 2.48772 0.00002 0.00005 0.00000 0.00005 2.48777 R13 2.02853 0.00000 -0.00009 0.00008 -0.00001 2.02852 R14 2.03046 0.00000 -0.00006 0.00004 -0.00002 2.03044 R15 2.03569 0.00001 -0.00004 0.00007 0.00003 2.03572 A1 1.95211 0.00004 0.00015 0.00017 0.00032 1.95243 A2 1.90547 0.00001 0.00000 0.00021 0.00021 1.90568 A3 1.89297 -0.00001 -0.00003 -0.00005 -0.00008 1.89289 A4 1.92496 -0.00002 -0.00008 -0.00002 -0.00009 1.92487 A5 1.90370 -0.00001 0.00006 -0.00016 -0.00010 1.90359 A6 1.88309 -0.00001 -0.00011 -0.00017 -0.00028 1.88281 A7 1.95035 0.00008 0.00020 0.00023 0.00043 1.95078 A8 1.89600 0.00000 0.00002 0.00013 0.00015 1.89614 A9 1.90798 -0.00002 -0.00008 0.00006 -0.00002 1.90797 A10 1.91531 -0.00004 0.00006 -0.00026 -0.00021 1.91510 A11 1.91558 -0.00002 -0.00009 -0.00004 -0.00013 1.91545 A12 1.87707 0.00000 -0.00013 -0.00012 -0.00025 1.87682 A13 2.17358 -0.00001 0.00002 -0.00009 -0.00007 2.17351 A14 2.01646 0.00003 0.00009 0.00015 0.00024 2.01670 A15 2.09304 -0.00002 -0.00011 -0.00006 -0.00018 2.09286 A16 2.12555 -0.00002 -0.00005 -0.00011 -0.00016 2.12538 A17 2.12866 0.00000 -0.00002 -0.00002 -0.00004 2.12862 A18 2.02898 0.00002 0.00007 0.00013 0.00020 2.02918 A19 2.12672 -0.00002 -0.00007 -0.00009 -0.00015 2.12657 A20 2.12552 -0.00001 -0.00002 -0.00005 -0.00007 2.12546 A21 2.03094 0.00002 0.00008 0.00013 0.00022 2.03116 A22 2.18225 -0.00001 0.00002 -0.00008 -0.00006 2.18219 A23 2.01211 0.00003 0.00003 0.00018 0.00021 2.01232 A24 2.08880 -0.00001 -0.00005 -0.00009 -0.00014 2.08866 D1 1.18159 0.00000 0.00009 -0.00030 -0.00021 1.18137 D2 -0.93398 0.00000 -0.00012 -0.00020 -0.00033 -0.93431 D3 -2.97757 0.00001 0.00006 -0.00016 -0.00010 -2.97767 D4 -0.95374 -0.00001 0.00008 -0.00054 -0.00046 -0.95419 D5 -3.06930 -0.00001 -0.00013 -0.00044 -0.00057 -3.06988 D6 1.17029 0.00000 0.00006 -0.00040 -0.00035 1.16995 D7 -3.00142 0.00000 0.00024 -0.00043 -0.00019 -3.00162 D8 1.16620 0.00000 0.00002 -0.00033 -0.00031 1.16589 D9 -0.87739 0.00001 0.00021 -0.00029 -0.00008 -0.87747 D10 -2.04605 -0.00001 -0.00001 0.00058 0.00057 -2.04547 D11 1.08950 0.00000 0.00019 0.00070 0.00089 1.09039 D12 0.07810 0.00002 0.00004 0.00096 0.00100 0.07909 D13 -3.06954 0.00002 0.00024 0.00107 0.00131 -3.06823 D14 2.14324 -0.00001 -0.00011 0.00065 0.00054 2.14377 D15 -1.00440 0.00000 0.00009 0.00076 0.00085 -1.00355 D16 2.10953 -0.00001 -0.00033 0.00016 -0.00017 2.10936 D17 -1.01580 0.00000 0.00001 -0.00011 -0.00010 -1.01589 D18 -2.06932 0.00002 -0.00013 0.00029 0.00016 -2.06916 D19 1.08854 0.00002 0.00021 0.00003 0.00023 1.08877 D20 -0.01012 -0.00002 -0.00031 -0.00004 -0.00035 -0.01046 D21 -3.13544 -0.00001 0.00003 -0.00031 -0.00027 -3.13572 D22 -3.13205 0.00002 0.00005 0.00047 0.00052 -3.13153 D23 0.01164 -0.00001 0.00010 -0.00051 -0.00040 0.01124 D24 -0.00739 0.00001 -0.00030 0.00074 0.00044 -0.00694 D25 3.13631 -0.00002 -0.00025 -0.00023 -0.00048 3.13583 D26 3.13859 0.00002 0.00029 0.00014 0.00043 3.13903 D27 0.00329 0.00001 0.00008 0.00002 0.00010 0.00339 D28 -0.00572 -0.00001 0.00030 -0.00072 -0.00042 -0.00614 D29 -3.14102 -0.00002 0.00009 -0.00084 -0.00075 3.14141 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-1.400205D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5536 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5085 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0871 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0843 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3163 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0751 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0735 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8474 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1754 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.4589 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.292 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.0738 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8933 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7466 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 108.6326 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.3193 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.7391 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.7544 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.5482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.5368 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.5345 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.9222 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.7848 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.9634 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.2517 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8521 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.7834 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3643 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.0339 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.2856 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.6797 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 67.6999 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -53.5132 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -170.6022 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -54.6451 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -175.8581 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 67.0529 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -171.9688 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 66.8181 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -50.2709 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -117.2299 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 62.4237 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 4.4746 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) -175.8718 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) 122.7984 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -57.548 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 120.8671 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -58.201 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -118.5634 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 62.3685 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) -0.5796 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -179.6477 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -179.4531 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) 0.6672 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -0.4232 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.697 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) 179.8282 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) 0.1887 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -0.3277 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) 180.0328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677372 1.356186 -1.059279 2 6 0 -0.415914 0.730675 -0.149799 3 6 0 -0.995319 1.744200 0.805499 4 6 0 -2.267787 2.076601 0.859435 5 6 0 2.363419 2.971808 -0.143188 6 6 0 1.906657 1.744114 -0.274204 7 1 0 0.266572 2.221399 -1.566017 8 1 0 0.954554 0.626713 -1.815546 9 1 0 0.025494 -0.090498 0.409371 10 1 0 -1.204613 0.317923 -0.768971 11 1 0 -0.288914 2.218144 1.462880 12 1 0 -2.631379 2.811333 1.552494 13 1 0 -3.001036 1.627384 0.214626 14 1 0 3.243609 3.190497 0.431040 15 1 0 1.876385 3.809418 -0.607623 16 1 0 2.421562 0.929259 0.206771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553606 0.000000 3 C 2.534925 1.508488 0.000000 4 C 3.588095 2.501900 1.316273 0.000000 5 C 2.508428 3.570352 3.699750 4.822315 0.000000 6 C 1.509295 2.537099 3.096324 4.338395 1.316446 7 H 1.083575 2.166499 2.728402 3.510949 2.642787 8 H 1.086692 2.159561 3.452629 4.431836 3.206423 9 H 2.162122 1.087124 2.136608 3.187164 3.892163 10 H 2.168903 1.084336 2.134719 2.622021 4.490609 11 H 2.835131 2.197596 1.075073 2.073672 3.190977 12 H 4.459444 3.483565 2.091284 1.073481 5.277225 13 H 3.902188 2.760389 2.094201 1.074816 5.541921 14 H 3.488742 4.447495 4.494498 5.639129 1.073451 15 H 2.767666 3.865605 3.809032 4.725365 1.074473 16 H 2.197122 2.866679 3.563380 4.871586 2.073127 6 7 8 9 10 6 C 0.000000 7 H 2.141603 0.000000 8 H 2.128572 1.754596 0.000000 9 H 2.715115 3.050434 2.515512 0.000000 10 H 3.458153 2.534343 2.419230 1.751703 0.000000 11 H 2.839489 3.079414 3.850576 2.557062 3.070913 12 H 5.006951 4.297820 5.382859 4.097112 3.693502 13 H 4.933359 3.768396 4.557371 3.485532 2.430902 14 H 2.092089 3.713507 4.106082 4.595831 5.429401 15 H 2.092264 2.455977 3.526821 4.435022 4.659306 16 H 1.077243 3.075124 2.516627 2.611913 3.804596 11 12 13 14 15 11 H 0.000000 12 H 2.418066 0.000000 13 H 3.043475 1.824356 0.000000 14 H 3.806427 5.993072 6.440944 0.000000 15 H 3.392293 5.097275 5.406164 1.825153 0.000000 16 H 3.253569 5.557462 5.467359 2.416456 3.042330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.659690 0.916542 0.482340 2 6 0 -0.702968 0.958326 -0.262716 3 6 0 -1.352282 -0.402185 -0.316892 4 6 0 -2.537656 -0.683703 0.181314 5 6 0 2.275927 -0.969671 0.132785 6 6 0 1.696860 0.135468 -0.287189 7 1 0 0.515046 0.482771 1.464712 8 1 0 1.010167 1.936443 0.616007 9 1 0 -0.535814 1.325841 -1.272088 10 1 0 -1.362883 1.659791 0.235525 11 1 0 -0.772048 -1.174109 -0.789379 12 1 0 -2.954429 -1.671399 0.125477 13 1 0 -3.143233 0.061203 0.664659 14 1 0 3.007169 -1.486347 -0.459354 15 1 0 2.043796 -1.402236 1.088554 16 1 0 1.954800 0.539377 -1.251957 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065682 1.9303690 1.6596571 ********************************************************************** 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 -- -11.17353 -11.16859 -11.16832 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09973 -1.04993 -0.97705 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74786 -0.65284 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59748 -0.54804 -0.52246 -0.50755 -0.47401 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19630 0.29151 0.30101 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33290 0.35808 0.36385 0.37590 Alpha virt. eigenvalues -- 0.38114 0.38940 0.43535 0.50524 0.52536 Alpha virt. eigenvalues -- 0.59832 0.60604 0.86676 0.87431 0.94273 Alpha virt. eigenvalues -- 0.95005 0.96973 1.01298 1.02694 1.04075 Alpha virt. eigenvalues -- 1.08674 1.10358 1.11578 1.11996 1.14078 Alpha virt. eigenvalues -- 1.17224 1.19473 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34973 1.38380 1.40012 1.40324 1.43622 Alpha virt. eigenvalues -- 1.44693 1.53749 1.59654 1.63886 1.66030 Alpha virt. eigenvalues -- 1.73918 1.77054 2.01325 2.08160 2.33004 Alpha virt. eigenvalues -- 2.48414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455858 0.248976 -0.090503 0.000538 -0.078880 0.270155 2 C 0.248976 5.462503 0.265658 -0.080344 0.000614 -0.091465 3 C -0.090503 0.265658 5.290713 0.544595 0.000105 -0.000177 4 C 0.000538 -0.080344 0.544595 5.195680 0.000054 0.000198 5 C -0.078880 0.000614 0.000105 0.000054 5.195608 0.542005 6 C 0.270155 -0.091465 -0.000177 0.000198 0.542005 5.288850 7 H 0.388710 -0.041341 -0.000311 0.000863 0.001852 -0.048843 8 H 0.386843 -0.044805 0.004083 -0.000026 0.001058 -0.048682 9 H -0.048704 0.383731 -0.048350 0.000662 0.000180 -0.001455 10 H -0.037484 0.393955 -0.050592 0.001976 -0.000048 0.003522 11 H -0.001734 -0.039547 0.394974 -0.038952 0.001677 0.004266 12 H -0.000070 0.002670 -0.051762 0.396775 0.000000 0.000001 13 H 0.000012 -0.001842 -0.054819 0.399797 0.000000 -0.000001 14 H 0.002578 -0.000071 0.000002 0.000000 0.395989 -0.051566 15 H -0.001788 0.000001 0.000066 0.000004 0.399405 -0.054375 16 H -0.040647 0.000032 0.000155 0.000000 -0.041048 0.397749 7 8 9 10 11 12 1 C 0.388710 0.386843 -0.048704 -0.037484 -0.001734 -0.000070 2 C -0.041341 -0.044805 0.383731 0.393955 -0.039547 0.002670 3 C -0.000311 0.004083 -0.048350 -0.050592 0.394974 -0.051762 4 C 0.000863 -0.000026 0.000662 0.001976 -0.038952 0.396775 5 C 0.001852 0.001058 0.000180 -0.000048 0.001677 0.000000 6 C -0.048843 -0.048682 -0.001455 0.003522 0.004266 0.000001 7 H 0.489382 -0.021902 0.003156 -0.000741 0.000340 -0.000011 8 H -0.021902 0.503767 -0.000453 -0.002188 0.000021 0.000001 9 H 0.003156 -0.000453 0.514212 -0.023269 -0.000045 -0.000066 10 H -0.000741 -0.002188 -0.023269 0.491622 0.002172 0.000058 11 H 0.000340 0.000021 -0.000045 0.002172 0.441854 -0.001940 12 H -0.000011 0.000001 -0.000066 0.000058 -0.001940 0.467848 13 H 0.000046 -0.000001 0.000083 0.002395 0.002189 -0.021982 14 H 0.000054 -0.000063 0.000000 0.000001 0.000035 0.000000 15 H 0.002246 0.000055 0.000006 0.000000 0.000050 0.000000 16 H 0.002209 -0.000651 0.001983 -0.000037 0.000078 0.000000 13 14 15 16 1 C 0.000012 0.002578 -0.001788 -0.040647 2 C -0.001842 -0.000071 0.000001 0.000032 3 C -0.054819 0.000002 0.000066 0.000155 4 C 0.399797 0.000000 0.000004 0.000000 5 C 0.000000 0.395989 0.399405 -0.041048 6 C -0.000001 -0.051566 -0.054375 0.397749 7 H 0.000046 0.000054 0.002246 0.002209 8 H -0.000001 -0.000063 0.000055 -0.000651 9 H 0.000083 0.000000 0.000006 0.001983 10 H 0.002395 0.000001 0.000000 -0.000037 11 H 0.002189 0.000035 0.000050 0.000078 12 H -0.021982 0.000000 0.000000 0.000000 13 H 0.472564 0.000000 0.000000 0.000000 14 H 0.000000 0.466348 -0.021381 -0.002096 15 H 0.000000 -0.021381 0.464971 0.002299 16 H 0.000000 -0.002096 0.002299 0.460412 Mulliken atomic charges: 1 1 C -0.453860 2 C -0.458726 3 C -0.203838 4 C -0.421821 5 C -0.418573 6 C -0.210181 7 H 0.224291 8 H 0.222944 9 H 0.218329 10 H 0.218661 11 H 0.234564 12 H 0.208479 13 H 0.201559 14 H 0.210169 15 H 0.208441 16 H 0.219563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006625 2 C -0.021736 3 C 0.030726 4 C -0.011782 5 C 0.000036 6 C 0.009382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1582 Y= 0.2966 Z= -0.0522 Tot= 0.3402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4367 ZZ= -39.2197 XY= -0.8921 XZ= -2.0999 YZ= -0.1638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1480 YY= 1.4655 ZZ= -0.3175 XY= -0.8921 XZ= -2.0999 YZ= -0.1638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7761 YYY= -0.4748 ZZZ= -0.0884 XYY= -0.1283 XXY= -4.9259 XXZ= 1.0512 XZZ= 4.0107 YZZ= 0.8157 YYZ= 0.1331 XYZ= -1.8063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7564 YYYY= -212.9167 ZZZZ= -90.0029 XXXY= -11.2317 XXXZ= -30.2606 YYYX= 2.7994 YYYZ= 1.4235 ZZZX= -2.5777 ZZZY= -2.9726 XXYY= -148.5177 XXZZ= -145.8705 YYZZ= -50.9663 XXYZ= 1.2998 YYXZ= 0.0181 ZZXY= -3.3573 N-N= 2.176629826189D+02 E-N=-9.735424292927D+02 KE= 2.312806596101D+02 1|1|UNPC-CH-LAPTOP-21|FOpt|RHF|3-21G|C6H10|JDP07|10-Dec-2009|0||# opt hf/3-21g geom=connectivity||lowestcopeomptimsied||0,1|C,0.6773722785,1 .3561857559,-1.0592785869|C,-0.4159141156,0.7306751067,-0.1497989073|C ,-0.9953186868,1.7441995835,0.8054986864|C,-2.2677867488,2.0766008737, 0.8594354169|C,2.3634194015,2.9718077499,-0.1431881076|C,1.9066573018, 1.7441136957,-0.2742035507|H,0.2665722049,2.2213991375,-1.5660171474|H ,0.9545536006,0.6267133857,-1.8155455488|H,0.0254943725,-0.0904981929, 0.4093714191|H,-1.2046131285,0.317922539,-0.7689707549|H,-0.2889140427 ,2.2181444857,1.4628798015|H,-2.6313789286,2.8113332337,1.5524939508|H ,-3.0010361935,1.6273835863,0.2146258774|H,3.2436094537,3.1904974955,0 .4310395083|H,1.8763853366,3.8094184276,-0.6076225354|H,2.4215618945,0 .9292591364,0.2067714785||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6 926611|RMSD=2.445e-009|RMSF=4.715e-005|Dipole=0.0631568,-0.0994402,-0. 0635166|Quadrupole=0.0770922,0.7023306,-0.7794228,-0.2923432,1.5675136 ,0.8843546|PG=C01 [X(C6H10)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 14:47:32 2009.