Entering Link 1 = C:\G09W\l1.exe PID= 4544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Jan-2013 ****************************************** %mem=300MB %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\hexadien_anti3_optimisatio n.chk --------------------------------------- # opt hf/3-21g nosymm geom=connectivity --------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ anti3 optimisation ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.70697 -0.31727 0.61161 H -0.41945 -1.34697 0.56727 C 0.02691 0.46855 -0.49089 H 1.08362 0.38666 -0.34406 H -1.76368 -0.23538 0.46477 C -0.3338 0.26103 1.98925 H -0.2606 1.49824 -0.44656 C -0.34626 -0.10976 -1.86853 H -0.91704 1.05145 2.41349 C 0.7333 -0.23114 2.66426 H 0.99258 0.17067 3.62145 H 1.31654 -1.02156 2.24002 H -1.30673 -0.5568 -2.01876 C 0.54181 -0.05249 -2.8906 H 0.28253 -0.4543 -3.84779 H 1.50228 0.39454 -2.74037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.54 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,7) 1.07 estimate D2E/DX2 ! ! R7 R(3,8) 1.54 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,10) 1.3552 estimate D2E/DX2 ! ! R10 R(8,13) 1.07 estimate D2E/DX2 ! ! R11 R(8,14) 1.3552 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,3,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,3,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,3,8) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,9) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,10) 120.0 estimate D2E/DX2 ! ! A15 A(9,6,10) 120.0 estimate D2E/DX2 ! ! A16 A(3,8,13) 120.0 estimate D2E/DX2 ! ! A17 A(3,8,14) 120.0 estimate D2E/DX2 ! ! A18 A(13,8,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,10,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(8,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,8) 60.0 estimate D2E/DX2 ! ! D4 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(5,1,3,7) 60.0 estimate D2E/DX2 ! ! D6 D(5,1,3,8) -60.0 estimate D2E/DX2 ! ! D7 D(6,1,3,4) 60.0 estimate D2E/DX2 ! ! D8 D(6,1,3,7) -60.0 estimate D2E/DX2 ! ! D9 D(6,1,3,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,6,10) -90.0 estimate D2E/DX2 ! ! D14 D(5,1,6,9) -30.0 estimate D2E/DX2 ! ! D15 D(5,1,6,10) 150.0 estimate D2E/DX2 ! ! D16 D(1,3,8,13) 30.0 estimate D2E/DX2 ! ! D17 D(1,3,8,14) -150.0 estimate D2E/DX2 ! ! D18 D(4,3,8,13) 150.0 estimate D2E/DX2 ! ! D19 D(4,3,8,14) -30.0 estimate D2E/DX2 ! ! D20 D(7,3,8,13) -90.0 estimate D2E/DX2 ! ! D21 D(7,3,8,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,6,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(1,6,10,12) -0.0002 estimate D2E/DX2 ! ! D24 D(9,6,10,11) 0.0 estimate D2E/DX2 ! ! D25 D(9,6,10,12) 179.9998 estimate D2E/DX2 ! ! D26 D(3,8,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(3,8,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,8,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,8,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706972 -0.317274 0.611606 2 1 0 -0.419454 -1.346967 0.567269 3 6 0 0.026913 0.468545 -0.490892 4 1 0 1.083622 0.386655 -0.344057 5 1 0 -1.763681 -0.235385 0.464771 6 6 0 -0.333796 0.261035 1.989248 7 1 0 -0.260605 1.498238 -0.446555 8 6 0 -0.346263 -0.109764 -1.868534 9 1 0 -0.917037 1.051447 2.413487 10 6 0 0.733299 -0.231143 2.664257 11 1 0 0.992584 0.170669 3.621450 12 1 0 1.316538 -1.021558 2.240020 13 1 0 -1.306729 -0.556797 -2.018758 14 6 0 0.541812 -0.052490 -2.890595 15 1 0 0.282527 -0.454301 -3.847789 16 1 0 1.502278 0.394543 -2.740372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468846 1.070000 0.000000 5 H 1.070000 1.747303 2.148263 3.024610 0.000000 6 C 1.540000 2.148263 2.514809 2.732978 2.148263 7 H 2.148263 3.024610 1.070000 1.747303 2.468846 8 C 2.514809 2.732978 1.540000 2.148263 2.732978 9 H 2.272510 3.067328 3.109057 3.471114 2.483995 10 C 2.509019 2.640315 3.308098 3.091012 3.327561 11 H 3.490808 3.691219 4.234691 3.972428 4.210284 12 H 2.691159 2.432623 3.367702 2.952079 3.641061 13 H 2.708485 2.845902 2.272510 3.067328 2.545589 14 C 3.727598 3.815302 2.509019 2.640315 4.075197 15 H 4.569911 4.558768 3.490808 3.691218 4.778395 16 H 4.077159 4.203142 2.691159 2.432624 4.619116 6 7 8 9 10 6 C 0.000000 7 H 2.732978 0.000000 8 C 3.875582 2.148263 0.000000 9 H 1.070000 2.968226 4.473243 0.000000 10 C 1.355200 3.695370 4.661157 2.105120 0.000000 11 H 2.105120 4.458877 5.657834 2.425200 1.070000 12 H 2.105120 4.006799 4.525096 3.052261 1.070000 13 H 4.204707 2.790944 1.070000 4.731078 5.118436 14 C 4.967682 3.003658 1.355200 5.610723 5.561023 15 H 5.912915 3.959267 2.105120 6.550558 6.531442 16 H 5.075263 3.096368 2.105120 5.731219 5.494800 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 H 6.134166 5.023417 0.000000 14 C 6.531442 5.278495 2.105120 0.000000 15 H 7.528897 6.200998 2.425200 1.070000 0.000000 16 H 6.386132 5.181134 3.052261 1.070000 1.853294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5841495 1.4586865 1.3853682 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7185220982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.681659121 A.U. after 12 cycles Convg = 0.3926D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457923 0.392051 0.232142 -0.043245 0.387316 0.283508 2 H 0.392051 0.480946 -0.045451 -0.001105 -0.022526 -0.043122 3 C 0.232142 -0.045451 5.460598 0.389826 -0.047204 -0.089877 4 H -0.043245 -0.001105 0.389826 0.478562 0.003102 -0.000557 5 H 0.387316 -0.022526 -0.047204 0.003102 0.502607 -0.042491 6 C 0.283508 -0.043122 -0.089877 -0.000557 -0.042491 5.291941 7 H -0.047074 0.003128 0.384160 -0.021206 -0.001351 0.000069 8 C -0.080282 0.000229 0.265628 -0.044287 -0.000935 0.005152 9 H -0.030872 0.001566 0.001058 0.000080 -0.001246 0.399552 10 C -0.091023 -0.000174 -0.000113 0.002509 0.002642 0.527474 11 H 0.002508 0.000046 -0.000052 -0.000016 -0.000053 -0.050365 12 H -0.001889 0.001504 0.000276 0.000353 0.000056 -0.054204 13 H -0.002087 0.000551 -0.032535 0.001706 0.001786 -0.000005 14 C 0.002976 0.000154 -0.083557 -0.000200 0.000056 -0.000083 15 H -0.000072 -0.000003 0.002622 0.000064 0.000001 0.000000 16 H 0.000020 0.000008 -0.001490 0.001569 0.000001 -0.000001 7 8 9 10 11 12 1 C -0.047074 -0.080282 -0.030872 -0.091023 0.002508 -0.001889 2 H 0.003128 0.000229 0.001566 -0.000174 0.000046 0.001504 3 C 0.384160 0.265628 0.001058 -0.000113 -0.000052 0.000276 4 H -0.021206 -0.044287 0.000080 0.002509 -0.000016 0.000353 5 H -0.001351 -0.000935 -0.001246 0.002642 -0.000053 0.000056 6 C 0.000069 0.005152 0.399552 0.527474 -0.050365 -0.054204 7 H 0.496566 -0.046733 0.000381 0.000352 -0.000002 0.000004 8 C -0.046733 5.296269 -0.000039 -0.000016 0.000001 -0.000009 9 H 0.000381 -0.000039 0.444393 -0.039437 -0.001320 0.001972 10 C 0.000352 -0.000016 -0.039437 5.223814 0.394131 0.400233 11 H -0.000002 0.000001 -0.001320 0.394131 0.462772 -0.018842 12 H 0.000004 -0.000009 0.001972 0.400233 -0.018842 0.462560 13 H 0.001131 0.397852 0.000000 0.000000 0.000000 0.000000 14 C -0.001319 0.538818 0.000000 -0.000001 0.000000 0.000000 15 H -0.000060 -0.051075 0.000000 0.000000 0.000000 0.000000 16 H 0.000265 -0.054072 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.002087 0.002976 -0.000072 0.000020 2 H 0.000551 0.000154 -0.000003 0.000008 3 C -0.032535 -0.083557 0.002622 -0.001490 4 H 0.001706 -0.000200 0.000064 0.001569 5 H 0.001786 0.000056 0.000001 0.000001 6 C -0.000005 -0.000083 0.000000 -0.000001 7 H 0.001131 -0.001319 -0.000060 0.000265 8 C 0.397852 0.538818 -0.051075 -0.054072 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.447372 -0.038811 -0.001310 0.001982 14 C -0.038811 5.214032 0.393769 0.400202 15 H -0.001310 0.393769 0.465504 -0.018981 16 H 0.001982 0.400202 -0.018981 0.462621 Mulliken atomic charges: 1 1 C -0.461900 2 H 0.232199 3 C -0.436031 4 H 0.232845 5 H 0.218239 6 C -0.226991 7 H 0.231689 8 C -0.226500 9 H 0.223911 10 C -0.420391 11 H 0.211194 12 H 0.207987 13 H 0.222369 14 C -0.426037 15 H 0.209543 16 H 0.207875 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011462 3 C 0.028503 6 C -0.003080 8 C -0.004132 10 C -0.001211 14 C -0.008619 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2232 Y= 0.1106 Z= 0.0666 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6338 YY= -40.0895 ZZ= -39.5689 XY= -0.4060 XZ= 0.4211 YZ= 1.8324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4636 YY= -0.9921 ZZ= -0.4716 XY= -0.4060 XZ= 0.4211 YZ= 1.8324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5975 YYY= 0.6205 ZZZ= -1.7258 XYY= -0.8456 XXY= -0.1501 XXZ= -1.5216 XZZ= 4.0057 YZZ= 1.3828 YYZ= 2.7330 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.5242 YYYY= -83.5425 ZZZZ= -972.1107 XXXY= 0.2450 XXXZ= -1.4517 YYYX= -2.4101 YYYZ= 0.6649 ZZZX= 11.2876 ZZZY= 38.3795 XXYY= -37.0766 XXZZ= -186.1816 YYZZ= -193.0819 XXYZ= -0.9341 YYXZ= 0.5779 ZZXY= 0.2746 N-N= 2.127185220982D+02 E-N=-9.635235390720D+02 KE= 2.311249774632D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010389280 0.023206250 0.021423895 2 1 0.001079372 -0.009023433 -0.000248609 3 6 -0.022166104 -0.021110184 -0.016418748 4 1 0.008113213 0.001473738 0.001035872 5 1 -0.010370621 -0.001439582 -0.002624415 6 6 0.038745957 -0.035657053 0.012229775 7 1 -0.001813385 0.010913972 0.001344939 8 6 0.050894776 0.014574565 -0.028667782 9 1 -0.002849977 0.002805801 -0.002175163 10 6 -0.043744701 0.024588996 -0.021481567 11 1 0.005346713 -0.001858701 0.001603601 12 1 0.003347041 -0.002558651 0.003327430 13 1 -0.003921762 0.000397323 0.002858353 14 6 -0.040451030 -0.006808517 0.035836493 15 1 0.004164311 0.000971999 -0.003964142 16 1 0.003236918 -0.000476524 -0.004079934 ------------------------------------------------------------------- Cartesian Forces: Max 0.050894776 RMS 0.017892628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168886 RMS 0.008919748 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. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41967026D-02 EMin= 2.36824140D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276553 RMS(Int)= 0.00149455 Iteration 2 RMS(Cart)= 0.00205174 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R2 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R3 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R4 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R5 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R6 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R7 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R8 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R9 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R10 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R11 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R12 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R13 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R14 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R15 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 A1 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A2 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A3 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A4 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A5 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A6 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A7 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A8 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A9 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A10 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A11 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A12 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A13 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A14 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A15 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A16 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A17 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A18 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A19 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A20 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A21 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A22 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A23 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A24 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 D1 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D2 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D3 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D4 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D5 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D6 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D7 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D8 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D9 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D10 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D11 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D12 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D13 -1.57080 -0.00064 0.00000 -0.02382 -0.02389 -1.59469 D14 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D15 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D16 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D17 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D18 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D19 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D20 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D21 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D22 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D23 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D24 0.00000 -0.00059 0.00000 -0.00807 -0.00785 -0.00785 D25 3.14159 -0.00061 0.00000 -0.00856 -0.00833 3.13326 D26 -3.14159 0.00039 0.00000 0.01023 0.01025 -3.13134 D27 0.00000 0.00049 0.00000 0.01264 0.01267 0.01267 D28 0.00000 0.00030 0.00000 0.00681 0.00678 0.00678 D29 -3.14159 0.00040 0.00000 0.00922 0.00919 -3.13240 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.211763 0.001800 NO RMS Displacement 0.052516 0.001200 NO Predicted change in Energy=-7.623834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674543 -0.331297 0.626218 2 1 0 -0.379711 -1.371416 0.575213 3 6 0 0.025784 0.464326 -0.509596 4 1 0 1.095783 0.405903 -0.367209 5 1 0 -1.747627 -0.272767 0.481606 6 6 0 -0.312512 0.220113 1.997485 7 1 0 -0.269784 1.506532 -0.446822 8 6 0 -0.317431 -0.071657 -1.895605 9 1 0 -0.906832 1.031117 2.374402 10 6 0 0.701791 -0.223567 2.705119 11 1 0 0.955236 0.212573 3.651908 12 1 0 1.305111 -1.037997 2.352080 13 1 0 -1.301878 -0.480127 -2.028215 14 6 0 0.515115 -0.053719 -2.912298 15 1 0 0.229397 -0.433335 -3.874342 16 1 0 1.507136 0.340773 -2.805390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082300 0.000000 3 C 1.553560 2.170527 0.000000 4 H 2.159725 2.494815 1.081011 0.000000 5 H 1.084365 1.756982 2.161198 3.044020 0.000000 6 C 1.521674 2.135494 2.541563 2.758548 2.144848 7 H 2.166301 3.056014 1.085124 1.755703 2.492368 8 C 2.560182 2.792524 1.525154 2.135703 2.781553 9 H 2.228515 3.047475 3.083581 3.452215 2.447391 10 C 2.495542 2.650226 3.356274 3.160800 3.308485 11 H 3.479479 3.709064 4.271461 4.026218 4.194262 12 H 2.719753 2.471245 3.476039 3.085968 3.661074 13 H 2.731614 2.902176 2.227303 3.048404 2.557517 14 C 3.743451 3.834028 2.506150 2.650642 4.084919 15 H 4.591575 4.587979 3.488376 3.708764 4.786303 16 H 4.121569 4.233232 2.735020 2.473495 4.666289 6 7 8 9 10 6 C 0.000000 7 H 2.762487 0.000000 8 C 3.904011 2.142877 0.000000 9 H 1.073784 2.931067 4.449322 0.000000 10 C 1.313928 3.724503 4.714716 2.066706 0.000000 11 H 2.084312 4.469294 5.698716 2.401944 1.072782 12 H 2.079731 4.097411 4.648579 3.028932 1.073279 13 H 4.204217 2.740955 1.074043 4.671505 5.146354 14 C 4.986574 3.021427 1.314199 5.581039 5.623083 15 H 5.932876 3.969907 2.084523 6.517856 6.599732 16 H 5.137440 3.174788 2.080109 5.756219 5.597568 11 12 13 14 15 11 H 0.000000 12 H 1.837360 0.000000 13 H 6.151275 5.127826 0.000000 14 C 6.584331 5.413555 2.065160 0.000000 15 H 7.588708 6.347528 2.398995 1.072974 0.000000 16 H 6.482108 5.342408 3.027943 1.072921 1.836987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2416286 1.4293758 1.3651043 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360107260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.689340161 A.U. after 11 cycles Convg = 0.8226D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733513 0.004277559 0.003844055 2 1 -0.000117960 -0.001078309 -0.002099346 3 6 -0.004037385 -0.005093827 -0.004014820 4 1 0.001502671 0.002318674 0.001277798 5 1 -0.000668888 -0.001597798 -0.000235043 6 6 -0.000617934 -0.001008675 -0.006649041 7 1 -0.000096182 0.000723397 0.001135164 8 6 0.001134849 0.001637304 0.006476213 9 1 -0.001253003 0.001811410 -0.001569833 10 6 -0.000802637 0.000438031 0.001182997 11 1 0.001609370 -0.001748695 0.000635280 12 1 0.002311015 -0.000658518 0.001978649 13 1 -0.002642305 0.000848438 0.001135832 14 6 -0.000701871 -0.001326189 0.000504248 15 1 0.001860394 0.000742350 -0.000908188 16 1 0.001786352 -0.000285152 -0.002693965 ------------------------------------------------------------------- Cartesian Forces: Max 0.006649041 RMS 0.002306611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005116611 RMS 0.001810477 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= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616533D-03 EMin= 2.34265135D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123489 RMS(Int)= 0.00299173 Iteration 2 RMS(Cart)= 0.00417537 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R2 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R3 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R4 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R5 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R6 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R7 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R8 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R9 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R10 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R11 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R12 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R13 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R14 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R15 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 A1 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A2 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A3 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A4 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A5 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A6 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A7 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A8 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A9 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A10 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A11 1.90017 0.00194 -0.00064 0.02048 0.01982 1.91999 A12 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A13 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A14 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A15 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A16 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A17 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A18 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A19 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A20 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A21 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 A22 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A23 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A24 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 D1 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D2 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D3 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D4 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D5 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D6 -1.03342 0.00074 0.00085 0.03020 0.03103 -1.00239 D7 1.03133 -0.00024 -0.00097 0.00942 0.00846 1.03979 D8 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99942 D9 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D10 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D11 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D12 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D13 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D14 -0.58971 -0.00033 -0.00406 -0.12927 -0.13336 -0.72308 D15 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D16 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D17 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D18 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D19 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D20 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D21 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D22 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 D23 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D24 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D25 3.13326 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D26 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D27 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D28 0.00678 0.00015 0.00042 0.00210 0.00246 0.00924 D29 -3.13240 0.00004 0.00056 -0.00199 -0.00148 -3.13388 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.276369 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609332 -0.353436 0.608610 2 1 0 -0.241451 -1.371049 0.528739 3 6 0 0.009884 0.505520 -0.522184 4 1 0 1.086619 0.526774 -0.396603 5 1 0 -1.687146 -0.380023 0.473884 6 6 0 -0.275847 0.215373 1.969451 7 1 0 -0.351405 1.526538 -0.422670 8 6 0 -0.340927 -0.019151 -1.898625 9 1 0 -0.863437 1.061346 2.281856 10 6 0 0.677170 -0.243690 2.751435 11 1 0 0.895225 0.202375 3.703062 12 1 0 1.273962 -1.094995 2.476999 13 1 0 -1.362783 -0.333879 -2.030237 14 6 0 0.497260 -0.091685 -2.909124 15 1 0 0.191023 -0.450337 -3.873282 16 1 0 1.526220 0.205773 -2.816755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085013 0.000000 3 C 1.549170 2.165437 0.000000 4 H 2.159045 2.494346 1.084242 0.000000 5 H 1.086526 1.753618 2.157834 3.045291 0.000000 6 C 1.512166 2.143262 2.524692 2.747999 2.140790 7 H 2.159715 3.051767 1.087617 1.751605 2.494592 8 C 2.543623 2.780219 1.514246 2.142893 2.751606 9 H 2.205885 3.062162 2.989025 3.355984 2.454548 10 C 2.501766 2.656159 3.423911 3.266712 3.285698 11 H 3.485434 3.720756 4.327635 4.116931 4.175574 12 H 2.754557 2.483626 3.626932 3.304969 3.645793 13 H 2.744373 2.980179 2.205228 3.067418 2.525463 14 C 3.696960 3.741840 2.508321 2.653789 4.037265 15 H 4.553824 4.518023 3.489461 3.720771 4.736065 16 H 4.075098 4.099190 2.766620 2.480610 4.636506 6 7 8 9 10 6 C 0.000000 7 H 2.728939 0.000000 8 C 3.875726 2.137221 0.000000 9 H 1.076350 2.791601 4.349358 0.000000 10 C 1.315477 3.777117 4.765501 2.072944 0.000000 11 H 2.092125 4.508787 5.740736 2.418791 1.073367 12 H 2.092027 4.233477 4.786584 3.042427 1.075265 13 H 4.180983 2.658629 1.077295 4.559621 5.199416 14 C 4.948988 3.085666 1.314887 5.488830 5.665457 15 H 5.899040 4.013601 2.090015 6.425169 6.645744 16 H 5.114227 3.316858 2.092795 5.695463 5.650455 11 12 13 14 15 11 H 0.000000 12 H 1.824786 0.000000 13 H 6.185215 5.277016 0.000000 14 C 6.630675 5.533553 2.071439 0.000000 15 H 7.636945 6.474134 2.413439 1.073319 0.000000 16 H 6.550281 5.457056 3.042396 1.075068 1.824686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5736408 1.4172055 1.3646394 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1136098208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.691186202 A.U. after 11 cycles Convg = 0.5597D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260558 -0.001025743 0.000519290 2 1 0.000231615 0.000827520 -0.000257778 3 6 0.000769091 -0.000293362 -0.001358255 4 1 -0.000442499 0.000829459 -0.000223798 5 1 0.000260069 -0.000542832 0.000625072 6 6 -0.001530692 -0.000765307 -0.001048888 7 1 -0.000393956 -0.000360183 0.000029293 8 6 -0.001256306 0.001371299 0.002560909 9 1 0.000823029 0.000874089 -0.000513435 10 6 0.000083612 -0.001153664 0.001146553 11 1 0.000130153 0.000223999 -0.000125969 12 1 -0.000020311 0.000391082 -0.000063417 13 1 -0.000129442 0.000961720 -0.000352527 14 6 0.001480881 -0.001032761 -0.000943108 15 1 0.000081586 -0.000343674 0.000011347 16 1 -0.000347388 0.000038357 -0.000005289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560909 RMS 0.000800983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568506 RMS 0.000469212 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 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22188533D-03 EMin= 1.39883164D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.11164395 RMS(Int)= 0.02916985 Iteration 2 RMS(Cart)= 0.04356113 RMS(Int)= 0.00087277 Iteration 3 RMS(Cart)= 0.00124360 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R2 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R3 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R4 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R5 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R6 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R7 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R8 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R9 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R10 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R11 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R12 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R13 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R14 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R15 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 A1 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A2 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A3 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A4 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A5 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A6 1.91724 -0.00037 0.00289 -0.00770 -0.00482 1.91243 A7 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A8 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A9 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A10 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A11 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A12 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A13 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A14 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A15 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A16 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A17 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A18 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A19 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A20 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A21 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 A22 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A23 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A24 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 D1 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D2 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D3 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D4 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D5 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D6 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D7 1.03979 0.00018 0.00659 0.01477 0.02137 1.06116 D8 -0.99942 0.00010 0.02155 0.00622 0.02777 -0.97166 D9 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D10 -2.79101 -0.00065 -0.10379 -0.12982 -0.23362 -3.02463 D11 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D12 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13791 D13 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D14 -0.72308 -0.00078 -0.10383 -0.13242 -0.23625 -0.95932 D15 2.43795 -0.00047 -0.11570 -0.09026 -0.20595 2.23200 D16 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D17 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D18 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13992 D19 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D20 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D21 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D22 3.11898 -0.00040 0.01609 -0.04120 -0.02510 3.09388 D23 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D24 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D25 3.12645 0.00038 -0.00530 0.03299 0.02769 -3.12905 D26 -3.11518 -0.00043 0.01258 -0.03870 -0.02611 -3.14129 D27 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D28 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 D29 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.463795 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514345 -0.374290 0.575956 2 1 0 -0.022710 -1.333283 0.451550 3 6 0 -0.038482 0.591739 -0.538932 4 1 0 1.032216 0.738081 -0.445170 5 1 0 -1.582868 -0.538837 0.463393 6 6 0 -0.232665 0.195417 1.941214 7 1 0 -0.509102 1.561325 -0.386813 8 6 0 -0.386079 0.081073 -1.912152 9 1 0 -0.776611 1.093076 2.185133 10 6 0 0.644264 -0.290040 2.794568 11 1 0 0.840086 0.177793 3.740899 12 1 0 1.215953 -1.176509 2.585170 13 1 0 -1.437002 -0.088449 -2.084270 14 6 0 0.480090 -0.169150 -2.871481 15 1 0 0.174177 -0.532870 -3.834259 16 1 0 1.538114 -0.029620 -2.740248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084827 0.000000 3 C 1.550043 2.164951 0.000000 4 H 2.161462 2.491491 1.084713 0.000000 5 H 1.086962 1.750821 2.160552 3.048716 0.000000 6 C 1.505934 2.144785 2.519107 2.754857 2.132166 7 H 2.161841 3.052571 1.088449 1.748371 2.507290 8 C 2.532684 2.778404 1.505768 2.143655 2.731265 9 H 2.193490 3.075857 2.866479 3.211911 2.505510 10 C 2.504338 2.650084 3.515095 3.421029 3.233634 11 H 3.486566 3.721234 4.388643 4.227767 4.138394 12 H 2.770276 2.472084 3.802673 3.589203 3.569588 13 H 2.830160 3.159149 2.192392 3.076823 2.591277 14 C 3.593856 3.556760 2.507718 2.648564 3.938762 15 H 4.466454 4.364354 3.488431 3.719875 4.642958 16 H 3.915175 3.784612 2.778046 2.472384 4.501461 6 7 8 9 10 6 C 0.000000 7 H 2.713270 0.000000 8 C 3.858113 2.129070 0.000000 9 H 1.077574 2.627875 4.238444 0.000000 10 C 1.316391 3.857329 4.832447 2.074441 0.000000 11 H 2.095226 4.557683 5.785311 2.423191 1.073665 12 H 2.096510 4.393659 4.936996 3.046532 1.075409 13 H 4.211357 2.542462 1.078333 4.478830 5.308047 14 C 4.878827 3.185376 1.316499 5.361143 5.669715 15 H 5.835410 4.091138 2.094113 6.307201 6.649909 16 H 5.010228 3.501551 2.097741 5.556778 5.612573 11 12 13 14 15 11 H 0.000000 12 H 1.819649 0.000000 13 H 6.260081 5.479573 0.000000 14 C 6.631254 5.597437 2.073995 0.000000 15 H 7.637506 6.535185 2.419891 1.073693 0.000000 16 H 6.521927 5.457034 3.047144 1.075224 1.819463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6266577 1.4145442 1.3726438 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2679390863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.692404594 A.U. after 12 cycles Convg = 0.9843D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001673164 -0.002645948 -0.000854562 2 1 0.000298469 0.000948840 0.000410849 3 6 0.002146885 0.002806386 0.000967481 4 1 -0.000448303 -0.000618270 -0.000636897 5 1 -0.000100437 0.000020879 -0.000190358 6 6 0.002245907 0.001751011 0.000814332 7 1 -0.000340544 -0.000872462 0.000218643 8 6 -0.001163991 -0.001118359 -0.001568284 9 1 -0.000002614 -0.000614681 0.000654298 10 6 0.001005511 -0.000523282 0.000446480 11 1 -0.001287225 0.000226883 0.000021062 12 1 -0.000849139 0.000248819 -0.000845564 13 1 0.000776745 0.000592109 -0.000696062 14 6 0.000918856 -0.001135072 -0.000068386 15 1 -0.000854384 -0.000043918 0.000424873 16 1 -0.000672572 0.000977064 0.000902096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806386 RMS 0.001051931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001608690 RMS 0.000638393 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 3 4 DE= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98518923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10395 -0.10395 Iteration 1 RMS(Cart)= 0.06085902 RMS(Int)= 0.00133826 Iteration 2 RMS(Cart)= 0.00199258 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R2 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R3 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R4 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R5 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R6 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R7 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R8 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R9 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R10 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R11 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R12 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R13 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R14 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R15 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 A1 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A2 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A3 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A4 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A5 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A6 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A7 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A8 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A9 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A10 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A11 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A12 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A13 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A14 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A15 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A16 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A17 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A18 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A19 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A20 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A21 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 A22 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A23 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A24 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 D1 -1.07455 0.00053 0.00112 0.01200 0.01311 -1.06144 D2 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D3 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D4 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D5 1.13397 -0.00006 0.00232 0.00166 0.00398 1.13796 D6 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D7 1.06116 0.00009 0.00222 0.00275 0.00497 1.06613 D8 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D9 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D10 -3.02463 0.00021 -0.02428 -0.00964 -0.03388 -3.05851 D11 0.16670 -0.00053 -0.02113 -0.07407 -0.09523 0.07147 D12 1.13791 0.00040 -0.02469 -0.00200 -0.02665 1.11126 D13 -1.95394 -0.00033 -0.02154 -0.06643 -0.08800 -2.04194 D14 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D15 2.23200 -0.00045 -0.02141 -0.07175 -0.09320 2.13880 D16 1.01848 0.00017 0.02881 0.09528 0.12407 1.14255 D17 -2.11468 0.00016 0.03140 0.09338 0.12477 -1.98992 D18 -3.13992 -0.00005 0.02946 0.08835 0.11782 -3.02210 D19 0.01011 -0.00006 0.03205 0.08645 0.11851 0.12862 D20 -1.08558 0.00046 0.02917 0.09726 0.12644 -0.95914 D21 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D22 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D23 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D24 0.00413 0.00029 0.00069 -0.00517 -0.00443 -0.00030 D25 -3.12905 -0.00049 0.00288 -0.03786 -0.03492 3.11921 D26 -3.14129 -0.00009 -0.00271 -0.00233 -0.00505 3.13685 D27 0.00798 -0.00058 -0.00176 -0.02269 -0.02445 -0.01648 D28 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D29 -3.12483 -0.00059 0.00094 -0.02470 -0.02376 3.13460 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.175493 0.001800 NO RMS Displacement 0.060916 0.001200 NO Predicted change in Energy=-2.310754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474658 -0.363072 0.560955 2 1 0 0.065308 -1.292195 0.420787 3 6 0 -0.059547 0.635350 -0.551788 4 1 0 1.004966 0.825428 -0.476135 5 1 0 -1.535019 -0.580809 0.459036 6 6 0 -0.198860 0.203416 1.931083 7 1 0 -0.573303 1.579225 -0.383724 8 6 0 -0.404504 0.112029 -1.922375 9 1 0 -0.758850 1.087537 2.186522 10 6 0 0.643898 -0.308174 2.802204 11 1 0 0.795602 0.129610 3.770615 12 1 0 1.205486 -1.200221 2.592574 13 1 0 -1.457384 0.004418 -2.124254 14 6 0 0.471686 -0.217551 -2.846514 15 1 0 0.170266 -0.590214 -3.807136 16 1 0 1.529950 -0.119323 -2.687295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083735 0.000000 3 C 1.551567 2.162618 0.000000 4 H 2.162724 2.484301 1.083993 0.000000 5 H 1.087273 1.751736 2.162828 3.050176 0.000000 6 C 1.508053 2.141876 2.524010 2.762390 2.137114 7 H 2.162098 3.049609 1.087700 1.751480 2.510158 8 C 2.529342 2.771818 1.507106 2.141764 2.725657 9 H 2.197156 3.075740 2.862139 3.204604 2.523891 10 C 2.505470 2.640874 3.554482 3.487540 3.211301 11 H 3.486862 3.711631 4.435112 4.308466 4.111332 12 H 2.766077 2.454613 3.854432 3.682451 3.527893 13 H 2.882906 3.236824 2.196514 3.074658 2.649888 14 C 3.539434 3.463416 2.505078 2.644029 3.884003 15 H 4.421283 4.287087 3.485987 3.714341 4.594378 16 H 3.824788 3.630561 2.767024 2.461177 4.416606 6 7 8 9 10 6 C 0.000000 7 H 2.718711 0.000000 8 C 3.860023 2.132746 0.000000 9 H 1.077268 2.623423 4.237948 0.000000 10 C 1.315606 3.897948 4.857712 2.072384 0.000000 11 H 2.092434 4.608017 5.818135 2.417291 1.073540 12 H 2.092835 4.443846 4.969792 3.042586 1.074743 13 H 4.250793 2.508199 1.077447 4.499320 5.364988 14 C 4.842756 3.222691 1.315433 5.343119 5.652069 15 H 5.804589 4.120571 2.091848 6.293014 6.632288 16 H 4.941899 3.551786 2.093022 5.518080 5.563754 11 12 13 14 15 11 H 0.000000 12 H 1.823248 0.000000 13 H 6.311981 5.548919 0.000000 14 C 6.634142 5.575642 2.071772 0.000000 15 H 7.637505 6.511534 2.415558 1.073557 0.000000 16 H 6.504294 5.399133 3.042449 1.074674 1.823327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5202681 1.4192853 1.3757241 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3088666126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.692532098 A.U. after 11 cycles Convg = 0.3624D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938960 0.000055014 -0.000813999 2 1 0.000079993 0.000070398 0.000084649 3 6 0.000589523 0.001102420 0.000226575 4 1 -0.000117319 -0.000342899 -0.000121450 5 1 0.000186976 0.000381628 0.000457497 6 6 -0.002834866 -0.001023349 0.001251017 7 1 0.000155171 -0.000482755 -0.000049902 8 6 -0.001507058 0.000350888 -0.000467155 9 1 0.000859678 0.000499673 -0.000274646 10 6 0.000025958 -0.001134517 0.000892342 11 1 0.000346312 0.000628948 -0.000446426 12 1 0.000312610 0.000390747 -0.000481338 13 1 0.000239594 -0.000396082 0.000071146 14 6 0.000967601 0.000276341 -0.000988414 15 1 -0.000192019 -0.000306586 0.000291693 16 1 -0.000051114 -0.000069869 0.000368411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834866 RMS 0.000709315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292066 RMS 0.000396084 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 4 5 DE= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41736676D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68729 0.32739 -0.01469 Iteration 1 RMS(Cart)= 0.01362660 RMS(Int)= 0.00010220 Iteration 2 RMS(Cart)= 0.00013520 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R2 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R3 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R4 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R5 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R6 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R7 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R8 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R9 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R10 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R11 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R12 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R13 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R14 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R15 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 A1 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A2 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A3 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A4 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A5 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A6 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A7 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A8 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A9 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A10 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A11 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A12 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A13 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A14 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A15 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A16 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A17 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A18 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A19 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A20 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A21 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 A22 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A23 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A24 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 D1 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D2 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D3 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D4 -3.10452 0.00001 -0.00348 0.00323 -0.00025 -3.10477 D5 1.13796 -0.00015 -0.00092 -0.00240 -0.00332 1.13464 D6 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D7 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D8 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D9 -3.08402 0.00005 0.00157 -0.00414 -0.00257 -3.08659 D10 -3.05851 -0.00022 0.00716 -0.01063 -0.00348 -3.06199 D11 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D12 1.11126 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D13 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D14 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99551 D15 2.13880 0.00028 0.02612 -0.00080 0.02534 2.16415 D16 1.14255 -0.00020 -0.03473 0.00628 -0.02844 1.11411 D17 -1.98992 0.00007 -0.03458 0.01644 -0.01814 -2.00805 D18 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D19 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D20 -0.95914 -0.00012 -0.03542 0.00782 -0.02759 -0.98674 D21 2.19157 0.00015 -0.03527 0.01798 -0.01729 2.17429 D22 -3.12982 -0.00108 -0.01897 -0.00747 -0.02642 3.12695 D23 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D24 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D25 3.11921 0.00096 0.01133 0.01617 0.02748 -3.13650 D26 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D27 -0.01648 0.00003 0.00740 -0.01100 -0.00359 -0.02007 D28 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D29 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.043156 0.001800 NO RMS Displacement 0.013634 0.001200 NO Predicted change in Energy=-7.170137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486610 -0.360798 0.562256 2 1 0 0.044759 -1.294821 0.422925 3 6 0 -0.058615 0.633788 -0.549641 4 1 0 1.007391 0.812611 -0.471661 5 1 0 -1.548705 -0.566845 0.457860 6 6 0 -0.211074 0.198748 1.936671 7 1 0 -0.565129 1.581129 -0.383870 8 6 0 -0.403366 0.108554 -1.921643 9 1 0 -0.759259 1.089631 2.193378 10 6 0 0.644124 -0.311138 2.797612 11 1 0 0.813100 0.133864 3.759685 12 1 0 1.212442 -1.195747 2.575489 13 1 0 -1.454446 -0.018419 -2.119899 14 6 0 0.477151 -0.211015 -2.846134 15 1 0 0.179511 -0.595543 -3.803047 16 1 0 1.533762 -0.098545 -2.685423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083589 0.000000 3 C 1.551998 2.162430 0.000000 4 H 2.162848 2.483588 1.083710 0.000000 5 H 1.086922 1.752226 2.162625 3.049678 0.000000 6 C 1.509313 2.141874 2.528686 2.767949 2.135947 7 H 2.161574 3.048601 1.086964 1.752469 2.507932 8 C 2.529225 2.768985 1.509011 2.142050 2.725803 9 H 2.199691 3.076778 2.867551 3.209396 2.525700 10 C 2.505562 2.639320 3.548356 3.476049 3.216881 11 H 3.486759 3.710183 4.424941 4.289840 4.119607 12 H 2.763517 2.450884 3.837867 3.655224 3.536071 13 H 2.871913 3.216017 2.199870 3.077002 2.637138 14 C 3.545194 3.471072 2.504919 2.639525 3.891926 15 H 4.422070 4.285556 3.486060 3.710313 4.598140 16 H 3.833811 3.648292 2.762886 2.451125 4.427317 6 7 8 9 10 6 C 0.000000 7 H 2.724196 0.000000 8 C 3.864155 2.135273 0.000000 9 H 1.077069 2.630868 4.245300 0.000000 10 C 1.316270 3.894200 4.852292 2.072857 0.000000 11 H 2.092014 4.600342 5.810156 2.416428 1.073389 12 H 2.092631 4.430418 4.953406 3.042461 1.074643 13 H 4.248399 2.522545 1.077124 4.507262 5.354586 14 C 4.849411 3.218831 1.316100 5.349493 5.647103 15 H 5.807566 4.121063 2.091693 6.299065 6.623100 16 H 4.949403 3.538897 2.092538 5.520182 5.558806 11 12 13 14 15 11 H 0.000000 12 H 1.824736 0.000000 13 H 6.303527 5.526758 0.000000 14 C 6.623341 5.559168 2.072578 0.000000 15 H 7.624198 6.489446 2.415756 1.073375 0.000000 16 H 6.489436 5.383706 3.042306 1.074665 1.824853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4418590 1.4204302 1.3763383 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647497867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.692600203 A.U. after 10 cycles Convg = 0.5115D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168889 -0.000202267 0.000149256 2 1 -0.000009063 -0.000072865 0.000082224 3 6 -0.000048959 0.000411354 -0.000082324 4 1 -0.000051996 -0.000029279 -0.000075506 5 1 0.000008265 0.000079700 0.000065976 6 6 0.000004897 -0.000104565 -0.000049170 7 1 0.000061051 0.000023264 -0.000089268 8 6 -0.000032464 -0.000198344 0.000154570 9 1 -0.000103276 -0.000094059 0.000046813 10 6 0.000150492 0.000173628 -0.000323071 11 1 -0.000045149 0.000009084 -0.000002633 12 1 -0.000188849 -0.000085084 0.000055589 13 1 0.000046662 0.000029971 0.000076225 14 6 0.000096511 0.000061669 -0.000013480 15 1 0.000002100 0.000049034 -0.000031395 16 1 -0.000059112 -0.000051239 0.000036193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411354 RMS 0.000116565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318766 RMS 0.000088264 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 4 5 6 DE= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6014D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40310593D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92068 0.05448 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288652 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R2 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R3 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R4 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R5 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R6 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R7 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R8 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R9 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R10 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R11 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R12 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R13 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R14 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R15 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 A1 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A2 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A3 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A4 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A5 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A6 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A7 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A8 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A9 1.94478 -0.00023 0.00043 -0.00151 -0.00108 1.94370 A10 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A11 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A12 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A13 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A14 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A15 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A16 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A17 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A18 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A19 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A20 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A21 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 A22 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A23 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A24 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 D1 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D2 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D3 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D4 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D5 1.13464 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D6 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D7 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D8 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D9 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D10 -3.06199 0.00007 0.00443 0.00228 0.00671 -3.05529 D11 0.09767 0.00004 0.00317 0.00414 0.00731 0.10498 D12 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D13 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D14 -0.99551 0.00002 0.00449 0.00183 0.00632 -0.98919 D15 2.16415 0.00000 0.00323 0.00370 0.00692 2.17107 D16 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D17 -2.00805 0.00002 -0.00595 0.00298 -0.00296 -2.01102 D18 -3.05335 0.00002 -0.00447 0.00279 -0.00167 -3.05503 D19 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D20 -0.98674 -0.00001 -0.00493 0.00314 -0.00180 -0.98853 D21 2.17429 -0.00005 -0.00612 0.00192 -0.00420 2.17008 D22 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D23 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D24 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D25 -3.13650 -0.00019 -0.00170 -0.00348 -0.00518 3.14151 D26 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D27 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D28 0.00330 0.00003 0.00022 -0.00007 0.00015 0.00345 D29 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.007995 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-2.658468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488470 -0.360405 0.562709 2 1 0 0.040706 -1.295829 0.424003 3 6 0 -0.058809 0.633897 -0.549315 4 1 0 1.007377 0.811078 -0.471479 5 1 0 -1.551074 -0.563682 0.458868 6 6 0 -0.212528 0.198331 1.936864 7 1 0 -0.563952 1.582192 -0.385303 8 6 0 -0.402934 0.107097 -1.920689 9 1 0 -0.763162 1.086946 2.196028 10 6 0 0.646616 -0.309864 2.794591 11 1 0 0.816469 0.134394 3.756834 12 1 0 1.213723 -1.194875 2.571258 13 1 0 -1.453841 -0.020230 -2.119090 14 6 0 0.478427 -0.210814 -2.845067 15 1 0 0.181731 -0.594411 -3.802649 16 1 0 1.534756 -0.098370 -2.683007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083645 0.000000 3 C 1.552367 2.163584 0.000000 4 H 2.163210 2.485035 1.083607 0.000000 5 H 1.086844 1.752432 2.162749 3.049784 0.000000 6 C 1.508850 2.141353 2.528721 2.768347 2.134675 7 H 2.162893 3.050179 1.086891 1.752460 2.508348 8 C 2.528467 2.768140 1.508843 2.141209 2.725888 9 H 2.199548 3.076344 2.870240 3.213488 2.522519 10 C 2.504450 2.637981 3.545422 3.471869 3.217120 11 H 3.485703 3.708788 4.422503 4.286372 4.119362 12 H 2.761896 2.448849 3.834282 3.650298 3.536198 13 H 2.870489 3.213743 2.199588 3.076245 2.636411 14 C 3.545449 3.472129 2.504524 2.637797 3.893505 15 H 4.422701 4.286778 3.485798 3.708610 4.600445 16 H 3.833639 3.649604 2.761940 2.448690 4.428346 6 7 8 9 10 6 C 0.000000 7 H 2.725991 0.000000 8 C 3.863326 2.135238 0.000000 9 H 1.077032 2.635948 4.247026 0.000000 10 C 1.316088 3.893209 4.848637 2.072879 0.000000 11 H 2.091702 4.599889 5.807061 2.416341 1.073372 12 H 2.092289 4.428711 4.948363 3.042298 1.074585 13 H 4.247279 2.523028 1.077023 4.508117 5.351641 14 C 4.848885 3.217431 1.316184 5.351483 5.643035 15 H 5.807400 4.119696 2.091823 6.301104 6.619718 16 H 4.948156 3.536709 2.092365 5.521810 5.553162 11 12 13 14 15 11 H 0.000000 12 H 1.824927 0.000000 13 H 6.301166 5.522232 0.000000 14 C 6.619558 5.553883 2.072927 0.000000 15 H 7.621013 6.484771 2.416434 1.073377 0.000000 16 H 6.483955 5.377052 3.042338 1.074588 1.824920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4175431 1.4218647 1.3774189 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2947720849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. 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=4687208. SCF Done: E(RHF) = -231.692602060 A.U. after 8 cycles Convg = 0.9545D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099623 -0.000001174 0.000154243 2 1 0.000006563 0.000040659 -0.000051641 3 6 0.000036908 -0.000095221 -0.000032293 4 1 0.000008009 0.000014641 0.000033166 5 1 -0.000032364 -0.000017753 -0.000083985 6 6 0.000127390 0.000059170 -0.000079704 7 1 -0.000014620 -0.000026869 0.000019524 8 6 0.000078216 0.000076203 -0.000108219 9 1 -0.000005557 -0.000005416 0.000001397 10 6 -0.000098739 -0.000049385 0.000092102 11 1 0.000028369 -0.000006413 0.000011438 12 1 0.000051044 0.000039418 -0.000018693 13 1 -0.000004033 -0.000004123 0.000004981 14 6 -0.000091424 -0.000038847 0.000079680 15 1 0.000013790 -0.000012999 -0.000004815 16 1 -0.000003929 0.000028109 -0.000017180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154243 RMS 0.000056708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089398 RMS 0.000029782 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1093D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21336 Eigenvalues --- 0.22080 0.23289 0.28206 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65857949D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24623 0.01493 -0.00404 0.00476 Iteration 1 RMS(Cart)= 0.00094586 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R2 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R3 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R4 2.85131 0.00004 0.00025 -0.00024 0.00000 2.85132 R5 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R6 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R7 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R8 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R9 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R10 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R11 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R12 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R13 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R14 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R15 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 A1 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A2 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A3 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A4 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A5 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A6 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A7 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A8 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A9 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A10 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A11 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A12 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A13 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A14 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A15 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A16 2.01667 -0.00002 0.00002 -0.00017 -0.00016 2.01651 A17 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A18 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A19 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A20 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A21 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 A22 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A23 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A24 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 D1 -1.06086 -0.00003 -0.00001 -0.00001 -0.00002 -1.06088 D2 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D3 1.06683 0.00000 0.00044 0.00001 0.00045 1.06728 D4 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D5 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D6 -0.97822 0.00004 0.00067 0.00014 0.00081 -0.97741 D7 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D8 -0.97738 -0.00001 0.00012 -0.00010 0.00001 -0.97737 D9 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D10 -3.05529 -0.00002 -0.00057 0.00192 0.00136 -3.05393 D11 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10531 D12 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D13 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D14 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D15 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D16 1.11355 -0.00002 -0.00082 0.00082 0.00001 1.11356 D17 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D18 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05472 D19 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10503 D20 -0.98853 0.00001 -0.00053 0.00088 0.00035 -0.98818 D21 2.17008 0.00003 -0.00018 0.00167 0.00149 2.17158 D22 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D23 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D24 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D25 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D26 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D27 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D28 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D29 -3.14058 -0.00002 -0.00038 0.00033 -0.00004 -3.14062 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003310 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-3.105470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488720 -0.360436 0.562602 2 1 0 0.040550 -1.295734 0.423542 3 6 0 -0.058526 0.633940 -0.549153 4 1 0 1.007679 0.810933 -0.470932 5 1 0 -1.551306 -0.563683 0.458026 6 6 0 -0.212816 0.198097 1.936848 7 1 0 -0.563531 1.582243 -0.384809 8 6 0 -0.402793 0.107851 -1.920756 9 1 0 -0.764629 1.085816 2.196580 10 6 0 0.646662 -0.309707 2.794494 11 1 0 0.816311 0.134348 3.756883 12 1 0 1.215475 -1.193422 2.570376 13 1 0 -1.453788 -0.018800 -2.119149 14 6 0 0.478308 -0.211356 -2.844833 15 1 0 0.181445 -0.595040 -3.802338 16 1 0 1.534713 -0.099596 -2.682826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 C 1.552369 2.163237 0.000000 4 H 2.163217 2.484647 1.083623 0.000000 5 H 1.086892 1.752454 2.162661 3.049743 0.000000 6 C 1.508852 2.141453 2.528629 2.768137 2.135129 7 H 2.162681 3.049771 1.086884 1.752437 2.508201 8 C 2.528585 2.768093 1.508836 2.141436 2.725554 9 H 2.199466 3.076322 2.870857 3.214382 2.522355 10 C 2.504597 2.638377 3.545100 3.471192 3.217864 11 H 3.485878 3.709191 4.422315 4.285884 4.120111 12 H 2.762118 2.449451 3.833248 3.648311 3.537466 13 H 2.870517 3.213859 2.199481 3.076345 2.635951 14 C 3.545135 3.471280 2.504569 2.638317 3.892601 15 H 4.422315 4.285894 3.485856 3.709136 4.599360 16 H 3.833422 3.648670 2.762073 2.449348 4.427622 6 7 8 9 10 6 C 0.000000 7 H 2.725610 0.000000 8 C 3.863333 2.135136 0.000000 9 H 1.077035 2.636370 4.247328 0.000000 10 C 1.316102 3.892558 4.848638 2.072855 0.000000 11 H 2.091815 4.599344 5.807107 2.416446 1.073386 12 H 2.092294 4.427448 4.947966 3.042279 1.074583 13 H 4.247137 2.522665 1.077029 4.507841 5.351673 14 C 4.848688 3.217786 1.316112 5.351952 5.642696 15 H 5.807131 4.120080 2.091827 6.301377 6.619368 16 H 4.948118 3.537244 2.092299 5.522751 5.552821 11 12 13 14 15 11 H 0.000000 12 H 1.824857 0.000000 13 H 6.301155 5.522350 0.000000 14 C 6.619396 5.552689 2.072846 0.000000 15 H 7.620819 6.483731 2.416437 1.073386 0.000000 16 H 6.483879 5.375361 3.042269 1.074582 1.824857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4153188 1.4220080 1.3774920 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966375284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. 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=4687208. SCF Done: E(RHF) = -231.692602357 A.U. after 8 cycles Convg = 0.5496D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012771 -0.000025731 0.000036717 2 1 -0.000000311 0.000006779 -0.000010985 3 6 0.000012170 0.000030075 -0.000030607 4 1 -0.000001854 -0.000001171 0.000008367 5 1 0.000005818 -0.000000292 -0.000008535 6 6 -0.000027314 -0.000003878 -0.000005325 7 1 -0.000001622 -0.000001756 0.000011870 8 6 0.000007684 -0.000031110 0.000004725 9 1 0.000008400 0.000005191 -0.000000437 10 6 0.000023908 0.000018028 0.000002122 11 1 -0.000003693 -0.000006029 0.000001747 12 1 -0.000002489 -0.000007354 0.000002002 13 1 -0.000005040 0.000014556 -0.000005311 14 6 -0.000009545 -0.000002362 -0.000005073 15 1 0.000002117 -0.000001026 0.000001045 16 1 0.000004540 0.000006080 -0.000002321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036717 RMS 0.000012966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023243 RMS 0.000005993 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -2.97D-07 DEPred=-3.11D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01918 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04587 0.05241 0.05388 0.08923 0.09055 Eigenvalues --- 0.12537 0.12693 0.14870 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20446 0.21314 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28992 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54369 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.83867944D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86354 0.09401 0.03958 0.00347 -0.00060 Iteration 1 RMS(Cart)= 0.00026389 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R2 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R5 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R6 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R7 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R8 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R9 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R10 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R11 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R12 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 A1 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A2 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A3 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A4 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A5 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A6 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A7 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A8 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A9 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A10 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A11 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A12 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A13 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A14 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A15 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A16 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A17 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A18 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A19 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A20 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A21 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A22 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A23 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 -1.06088 0.00000 0.00002 0.00006 0.00008 -1.06080 D2 -3.10557 0.00000 0.00004 0.00010 0.00015 -3.10543 D3 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D4 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D5 1.13292 0.00001 0.00003 0.00019 0.00022 1.13314 D6 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D7 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D8 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D9 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D10 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D11 0.10531 0.00000 -0.00049 0.00056 0.00008 0.10538 D12 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D13 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D14 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D15 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D16 1.11356 0.00000 0.00018 0.00057 0.00075 1.11430 D17 -2.00987 0.00000 0.00010 0.00026 0.00036 -2.00951 D18 -3.05472 0.00000 0.00019 0.00053 0.00072 -3.05401 D19 0.10503 -0.00001 0.00011 0.00022 0.00033 0.10536 D20 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D21 2.17158 0.00000 0.00010 0.00033 0.00043 2.17201 D22 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D23 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D24 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D25 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D26 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D27 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D28 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 D29 -3.14062 -0.00001 -0.00007 -0.00038 -0.00044 -3.14107 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.947247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5524 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,8) 1.5088 -DE/DX = 0.0 ! ! R8 R(6,9) 1.077 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3161 -DE/DX = 0.0 ! ! R10 R(8,13) 1.077 -DE/DX = 0.0 ! ! R11 R(8,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0029 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.6831 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.3082 -DE/DX = 0.0 ! ! A4 A(3,1,5) 108.7718 -DE/DX = 0.0 ! ! A5 A(3,1,6) 111.3762 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.6103 -DE/DX = 0.0 ! ! A7 A(1,3,4) 109.0016 -DE/DX = 0.0 ! ! A8 A(1,3,7) 108.7738 -DE/DX = 0.0 ! ! A9 A(1,3,8) 111.3741 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.6825 -DE/DX = 0.0 ! ! A11 A(4,3,8) 110.3082 -DE/DX = 0.0 ! ! A12 A(7,3,8) 109.6124 -DE/DX = 0.0 ! ! A13 A(1,6,9) 115.5348 -DE/DX = 0.0 ! ! A14 A(1,6,10) 124.7579 -DE/DX = 0.0 ! ! A15 A(9,6,10) 119.6998 -DE/DX = 0.0 ! ! A16 A(3,8,13) 115.5377 -DE/DX = 0.0 ! ! A17 A(3,8,14) 124.7558 -DE/DX = 0.0 ! ! A18 A(13,8,14) 119.6984 -DE/DX = 0.0 ! ! A19 A(6,10,11) 121.8612 -DE/DX = 0.0 ! ! A20 A(6,10,12) 121.8081 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.3305 -DE/DX = 0.0 ! ! A22 A(8,14,15) 121.8615 -DE/DX = 0.0 ! ! A23 A(8,14,16) 121.8076 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3307 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -60.7842 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -177.9362 -DE/DX = 0.0 ! ! D3 D(2,1,3,8) 61.1508 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -177.9366 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 64.9114 -DE/DX = 0.0 ! ! D6 D(5,1,3,8) -56.0016 -DE/DX = 0.0 ! ! D7 D(6,1,3,4) 61.153 -DE/DX = 0.0 ! ! D8 D(6,1,3,7) -55.999 -DE/DX = 0.0 ! ! D9 D(6,1,3,8) -176.912 -DE/DX = 0.0 ! ! D10 D(2,1,6,9) -174.9773 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 6.0336 -DE/DX = 0.0 ! ! D12 D(3,1,6,9) 63.8446 -DE/DX = 0.0 ! ! D13 D(3,1,6,10) -115.1446 -DE/DX = 0.0 ! ! D14 D(5,1,6,9) -56.5736 -DE/DX = 0.0 ! ! D15 D(5,1,6,10) 124.4373 -DE/DX = 0.0 ! ! D16 D(1,3,8,13) 63.8021 -DE/DX = 0.0 ! ! D17 D(1,3,8,14) -115.157 -DE/DX = 0.0 ! ! D18 D(4,3,8,13) -175.0228 -DE/DX = 0.0 ! ! D19 D(4,3,8,14) 6.018 -DE/DX = 0.0 ! ! D20 D(7,3,8,13) -56.6186 -DE/DX = 0.0 ! ! D21 D(7,3,8,14) 124.4223 -DE/DX = 0.0 ! ! D22 D(1,6,10,11) 179.1432 -DE/DX = 0.0 ! ! D23 D(1,6,10,12) -1.0103 -DE/DX = 0.0 ! ! D24 D(9,6,10,11) 0.1933 -DE/DX = 0.0 ! ! D25 D(9,6,10,12) -179.9603 -DE/DX = 0.0 ! ! D26 D(3,8,14,15) 179.1393 -DE/DX = 0.0 ! ! D27 D(3,8,14,16) -1.0258 -DE/DX = 0.0 ! ! D28 D(13,8,14,15) 0.2205 -DE/DX = 0.0 ! ! D29 D(13,8,14,16) -179.9446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488720 -0.360436 0.562602 2 1 0 0.040550 -1.295734 0.423542 3 6 0 -0.058526 0.633940 -0.549153 4 1 0 1.007679 0.810933 -0.470932 5 1 0 -1.551306 -0.563683 0.458026 6 6 0 -0.212816 0.198097 1.936848 7 1 0 -0.563531 1.582243 -0.384809 8 6 0 -0.402793 0.107851 -1.920756 9 1 0 -0.764629 1.085816 2.196580 10 6 0 0.646662 -0.309707 2.794494 11 1 0 0.816311 0.134348 3.756883 12 1 0 1.215475 -1.193422 2.570376 13 1 0 -1.453788 -0.018800 -2.119149 14 6 0 0.478308 -0.211356 -2.844833 15 1 0 0.181445 -0.595040 -3.802338 16 1 0 1.534713 -0.099596 -2.682826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 C 1.552369 2.163237 0.000000 4 H 2.163217 2.484647 1.083623 0.000000 5 H 1.086892 1.752454 2.162661 3.049743 0.000000 6 C 1.508852 2.141453 2.528629 2.768137 2.135129 7 H 2.162681 3.049771 1.086884 1.752437 2.508201 8 C 2.528585 2.768093 1.508836 2.141436 2.725554 9 H 2.199466 3.076322 2.870857 3.214382 2.522355 10 C 2.504597 2.638377 3.545100 3.471192 3.217864 11 H 3.485878 3.709191 4.422315 4.285884 4.120111 12 H 2.762118 2.449451 3.833248 3.648311 3.537466 13 H 2.870517 3.213859 2.199481 3.076345 2.635951 14 C 3.545135 3.471280 2.504569 2.638317 3.892601 15 H 4.422315 4.285894 3.485856 3.709136 4.599360 16 H 3.833422 3.648670 2.762073 2.449348 4.427622 6 7 8 9 10 6 C 0.000000 7 H 2.725610 0.000000 8 C 3.863333 2.135136 0.000000 9 H 1.077035 2.636370 4.247328 0.000000 10 C 1.316102 3.892558 4.848638 2.072855 0.000000 11 H 2.091815 4.599344 5.807107 2.416446 1.073386 12 H 2.092294 4.427448 4.947966 3.042279 1.074583 13 H 4.247137 2.522665 1.077029 4.507841 5.351673 14 C 4.848688 3.217786 1.316112 5.351952 5.642696 15 H 5.807131 4.120080 2.091827 6.301377 6.619368 16 H 4.948118 3.537244 2.092299 5.522751 5.552821 11 12 13 14 15 11 H 0.000000 12 H 1.824857 0.000000 13 H 6.301155 5.522350 0.000000 14 C 6.619396 5.552689 2.072846 0.000000 15 H 7.620819 6.483731 2.416437 1.073386 0.000000 16 H 6.483879 5.375361 3.042269 1.074582 1.824857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4153188 1.4220080 1.3774920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464885 0.389220 0.233666 -0.042661 0.385500 0.272577 2 H 0.389220 0.488035 -0.042660 -0.001120 -0.022515 -0.047384 3 C 0.233666 -0.042660 5.464882 0.389219 -0.050093 -0.081844 4 H -0.042661 -0.001120 0.389219 0.488039 0.003074 0.000412 5 H 0.385500 -0.022515 -0.050093 0.003074 0.512187 -0.048115 6 C 0.272577 -0.047384 -0.081844 0.000412 -0.048115 5.269472 7 H -0.050088 0.003074 0.385499 -0.022515 -0.000966 0.000340 8 C -0.081852 0.000412 0.272571 -0.047385 0.000339 0.004569 9 H -0.040299 0.002134 -0.000068 0.000191 -0.000488 0.397885 10 C -0.079764 0.001737 0.000820 0.000842 0.000965 0.545297 11 H 0.002631 0.000057 -0.000068 -0.000009 -0.000062 -0.051328 12 H -0.001870 0.002200 0.000055 0.000054 0.000058 -0.054733 13 H -0.000070 0.000191 -0.040296 0.002134 0.001578 -0.000063 14 C 0.000821 0.000842 -0.079769 0.001736 0.000192 -0.000035 15 H -0.000068 -0.000009 0.002631 0.000057 0.000000 0.000001 16 H 0.000055 0.000054 -0.001870 0.002200 0.000004 -0.000002 7 8 9 10 11 12 1 C -0.050088 -0.081852 -0.040299 -0.079764 0.002631 -0.001870 2 H 0.003074 0.000412 0.002134 0.001737 0.000057 0.002200 3 C 0.385499 0.272571 -0.000068 0.000820 -0.000068 0.000055 4 H -0.022515 -0.047385 0.000191 0.000842 -0.000009 0.000054 5 H -0.000966 0.000339 -0.000488 0.000965 -0.000062 0.000058 6 C 0.000340 0.004569 0.397885 0.545297 -0.051328 -0.054733 7 H 0.512176 -0.048116 0.001576 0.000192 0.000000 0.000004 8 C -0.048116 5.269491 -0.000063 -0.000035 0.000001 -0.000002 9 H 0.001576 -0.000063 0.460075 -0.040747 -0.002133 0.002314 10 C 0.000192 -0.000035 -0.040747 5.194355 0.396082 0.399771 11 H 0.000000 0.000001 -0.002133 0.396082 0.466463 -0.021613 12 H 0.000004 -0.000002 0.002314 0.399771 -0.021613 0.468198 13 H -0.000487 0.397885 0.000002 0.000000 0.000000 0.000000 14 C 0.000964 0.545299 0.000000 0.000000 0.000000 0.000000 15 H -0.000062 -0.051327 0.000000 0.000000 0.000000 0.000000 16 H 0.000058 -0.054733 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000070 0.000821 -0.000068 0.000055 2 H 0.000191 0.000842 -0.000009 0.000054 3 C -0.040296 -0.079769 0.002631 -0.001870 4 H 0.002134 0.001736 0.000057 0.002200 5 H 0.001578 0.000192 0.000000 0.000004 6 C -0.000063 -0.000035 0.000001 -0.000002 7 H -0.000487 0.000964 -0.000062 0.000058 8 C 0.397885 0.545299 -0.051327 -0.054733 9 H 0.000002 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.460073 -0.040748 -0.002133 0.002314 14 C -0.040748 5.194358 0.396082 0.399770 15 H -0.002133 0.396082 0.466465 -0.021613 16 H 0.002314 0.399770 -0.021613 0.468199 Mulliken atomic charges: 1 1 C -0.452684 2 H 0.225731 3 C -0.452675 4 H 0.225731 5 H 0.218343 6 C -0.207048 7 H 0.218353 8 C -0.207053 9 H 0.219622 10 C -0.419514 11 H 0.209979 12 H 0.205566 13 H 0.219620 14 C -0.419511 15 H 0.209977 16 H 0.205564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008610 3 C -0.008591 6 C 0.012574 8 C 0.012567 10 C -0.003970 14 C -0.003970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1825 Y= 0.0865 Z= 0.0071 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7459 YY= -40.1066 ZZ= -39.1782 XY= -1.3483 XZ= 0.7361 YZ= 1.7128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2644 YY= -1.0964 ZZ= -0.1680 XY= -1.3483 XZ= 0.7361 YZ= 1.7128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3348 YYY= 0.0362 ZZZ= -0.0320 XYY= -0.2898 XXY= -0.7198 XXZ= -3.4703 XZZ= 4.2359 YZZ= -1.9081 YYZ= 4.1510 XYZ= -3.2817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.8719 YYYY= -97.9029 ZZZZ= -984.6905 XXXY= 6.8505 XXXZ= -15.0712 YYYX= 3.4693 YYYZ= 8.8132 ZZZX= 5.0076 ZZZY= 45.1432 XXYY= -35.7663 XXZZ= -186.4625 YYZZ= -197.5776 XXYZ= 1.6369 YYXZ= -2.8944 ZZXY= -4.2174 N-N= 2.132966375284D+02 E-N=-9.647740109689D+02 KE= 2.312830150424D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|LEB09|29-Jan-2013|0||# opt hf/3 -21g nosymm geom=connectivity||anti3 optimisation||0,1|C,-0.4887195588 ,-0.3604358929,0.5626024575|H,0.0405504153,-1.2957342004,0.4235422964| C,-0.0585261489,0.6339401591,-0.5491528029|H,1.0076788114,0.8109334219 ,-0.470931935|H,-1.5513055611,-0.5636830745,0.4580262172|C,-0.21281582 81,0.1980968841,1.9368481514|H,-0.5635305573,1.5822434074,-0.384808617 7|C,-0.4027933292,0.1078508013,-1.9207558527|H,-0.7646291529,1.0858160 59,2.196579619|C,0.6466624217,-0.3097066252,2.7944937838|H,0.816311482 9,0.1343484244,3.7568825456|H,1.2154747885,-1.1934218864,2.5703759206| H,-1.4537883861,-0.0188003222,-2.1191492656|C,0.4783082011,-0.21135648 13,-2.8448330526|H,0.1814452988,-0.5950397271,-3.8023382657|H,1.534712 7126,-0.099596497,-2.6828264194||Version=EM64W-G09RevC.01|HF=-231.6926 024|RMSD=5.496e-009|RMSF=1.297e-005|Dipole=-0.0717912,0.0340506,0.0027 867|Quadrupole=0.9400146,-0.8151477,-0.1248669,-1.0024241,0.5472989,1. 273433|PG=C01 [X(C6H10)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 19:39:02 2013.