Entering Link 1 = C:\G09W\l1.exe PID= 2248. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\Hexadiene_anti_react_ 2_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.06557 -0.97506 -1.173 H -3.53241 -1.0288 -2.09915 H -5.13557 -0.97506 -1.173 C -3.3903 -0.90699 0. H -3.92346 -0.85325 0.92615 C -1.8503 -0.90699 0. H -1.49363 -1.41309 -0.87267 H -1.49363 -1.4097 0.87463 C -1.33697 0.54493 -0.00282 H -1.6935 1.05098 0.86994 H -1.69377 1.04769 -0.87736 C 0.20303 0.54493 -0.00305 H 0.73608 0.02767 -0.77324 C 0.88542 1.19782 0.96888 H 0.3579 1.71684 1.74169 H 1.9554 1.19427 0.96344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -26.79 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -146.79 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 93.21 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 153.21 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 33.21 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -86.79 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0092 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.9908 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9908 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9908 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0092 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9908 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9908 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9908 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0092 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 56.22 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -123.78 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 176.22 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -3.78 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -63.78 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 116.22 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.065574 -0.975058 -1.173004 2 1 0 -3.532410 -1.028802 -2.099151 3 1 0 -5.135574 -0.975058 -1.173004 4 6 0 -3.390299 -0.906990 0.000000 5 1 0 -3.923463 -0.853247 0.926147 6 6 0 -1.850299 -0.906990 0.000000 7 1 0 -1.493633 -1.413086 -0.872672 8 1 0 -1.493633 -1.409698 0.874628 9 6 0 -1.336967 0.544933 -0.002815 10 1 0 -1.693501 1.050982 0.869938 11 1 0 -1.693766 1.047688 -0.877362 12 6 0 0.203033 0.544933 -0.003049 13 1 0 0.736080 0.027671 -0.773244 14 6 0 0.885424 1.197818 0.968883 15 1 0 0.357899 1.716837 1.741693 16 1 0 1.955405 1.194273 0.963443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.626204 2.410091 3.680462 2.148263 3.074613 8 H 3.316110 3.625611 4.200648 2.148263 2.493265 9 C 3.335418 3.419245 4.255483 2.514809 3.083479 10 H 3.728965 4.064797 4.486236 2.733051 2.932913 11 H 3.131195 3.030708 4.003118 2.732903 3.440603 12 C 4.679762 4.563313 5.672733 3.875581 4.454917 13 H 4.921499 4.592839 5.970058 4.300989 5.037389 14 C 5.815621 5.821334 6.749925 4.863205 5.228202 15 H 5.942127 6.117608 6.776430 4.895606 5.059695 16 H 6.747043 6.666157 7.717019 5.824095 6.225336 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468788 1.070000 0.000000 11 H 2.148263 2.468904 3.024610 1.070000 1.747303 12 C 2.514809 2.732903 2.733052 1.540000 2.148263 13 H 2.856721 2.656556 3.123000 2.271265 3.106458 14 C 3.585127 3.983473 3.530996 2.511867 2.584997 15 H 3.846311 4.478783 3.735665 2.699859 2.326277 16 H 4.452742 4.697393 4.322547 3.492135 3.652915 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.637314 1.070000 0.000000 14 C 3.175434 1.355200 2.103938 0.000000 15 H 3.393603 2.107479 3.053066 1.070000 0.000000 16 H 4.089804 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831652 -0.321687 -0.298928 2 1 0 -2.632051 -1.372453 -0.329735 3 1 0 -3.772193 0.052733 -0.645473 4 6 0 -1.897311 0.536562 0.177499 5 1 0 -2.096913 1.587328 0.208307 6 6 0 -0.543636 -0.002323 0.676265 7 1 0 -0.663376 -1.010967 1.012719 8 1 0 -0.194444 0.604497 1.485422 9 6 0 0.479797 0.037117 -0.473791 10 1 0 0.599655 1.045782 -0.810137 11 1 0 0.130528 -0.569574 -1.283011 12 6 0 1.833409 -0.501984 0.024912 13 1 0 1.891727 -1.479338 0.456512 14 6 0 2.950979 0.257219 -0.080991 15 1 0 2.898908 1.235326 -0.511682 16 1 0 3.888647 -0.122763 0.267278 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0549370 1.4010527 1.3874150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7582410449 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683660433 A.U. after 11 cycles Convg = 0.6309D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17782 -11.17726 -11.16547 -11.16520 -11.16071 Alpha occ. eigenvalues -- -11.16032 -1.09407 -1.04138 -0.96863 -0.86047 Alpha occ. eigenvalues -- -0.76447 -0.75541 -0.66136 -0.63116 -0.60979 Alpha occ. eigenvalues -- -0.56127 -0.55893 -0.52586 -0.50906 -0.49070 Alpha occ. eigenvalues -- -0.45851 -0.36152 -0.34468 Alpha virt. eigenvalues -- 0.17363 0.18910 0.28092 0.29257 0.30452 Alpha virt. eigenvalues -- 0.31780 0.33552 0.34915 0.36993 0.37778 Alpha virt. eigenvalues -- 0.38810 0.39089 0.44142 0.49732 0.51772 Alpha virt. eigenvalues -- 0.56934 0.58368 0.86003 0.91607 0.93487 Alpha virt. eigenvalues -- 0.94653 0.98591 0.99224 1.00456 1.03345 Alpha virt. eigenvalues -- 1.07708 1.09740 1.10163 1.10304 1.12220 Alpha virt. eigenvalues -- 1.19059 1.21881 1.28895 1.30693 1.33211 Alpha virt. eigenvalues -- 1.36078 1.38692 1.39314 1.40142 1.40412 Alpha virt. eigenvalues -- 1.44024 1.46646 1.62298 1.65731 1.73351 Alpha virt. eigenvalues -- 1.77602 1.79281 1.98395 2.15415 2.23009 Alpha virt. eigenvalues -- 2.51976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221964 0.400273 0.393909 0.527762 -0.038959 -0.090691 2 H 0.400273 0.463787 -0.019061 -0.053738 0.001946 -0.002065 3 H 0.393909 -0.019061 0.463872 -0.050630 -0.001314 0.002566 4 C 0.527762 -0.053738 -0.050630 5.294593 0.399398 0.280542 5 H -0.038959 0.001946 -0.001314 0.399398 0.443729 -0.031065 6 C -0.090691 -0.002065 0.002566 0.280542 -0.031065 5.469244 7 H -0.000002 0.001617 0.000055 -0.044685 0.001607 0.393921 8 H 0.002442 0.000060 -0.000053 -0.041717 -0.001081 0.384268 9 C 0.000306 0.000261 -0.000062 -0.089238 0.000858 0.226738 10 H 0.000349 0.000005 -0.000001 0.000005 0.000443 -0.044905 11 H 0.002230 0.000304 -0.000015 -0.000253 0.000098 -0.048455 12 C -0.000052 -0.000007 0.000001 0.005146 -0.000032 -0.086636 13 H 0.000003 0.000000 0.000000 -0.000028 0.000000 -0.000565 14 C -0.000001 0.000000 0.000000 -0.000080 0.000001 0.001789 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000062 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000080 7 8 9 10 11 12 1 C -0.000002 0.002442 0.000306 0.000349 0.002230 -0.000052 2 H 0.001617 0.000060 0.000261 0.000005 0.000304 -0.000007 3 H 0.000055 -0.000053 -0.000062 -0.000001 -0.000015 0.000001 4 C -0.044685 -0.041717 -0.089238 0.000005 -0.000253 0.005146 5 H 0.001607 -0.001081 0.000858 0.000443 0.000098 -0.000032 6 C 0.393921 0.384268 0.226738 -0.044905 -0.048455 -0.086636 7 H 0.489361 -0.021735 -0.046271 0.002964 -0.001052 -0.000534 8 H -0.021735 0.491598 -0.046222 -0.000924 0.003297 0.000742 9 C -0.046271 -0.046222 5.457231 0.392998 0.383017 0.275150 10 H 0.002964 -0.000924 0.392998 0.488012 -0.020981 -0.045953 11 H -0.001052 0.003297 0.383017 -0.020981 0.494124 -0.045543 12 C -0.000534 0.000742 0.275150 -0.045953 -0.045543 5.291344 13 H 0.001394 0.000292 -0.032243 0.001721 0.000218 0.397041 14 C 0.000115 0.000644 -0.082445 0.001041 0.000490 0.536550 15 H 0.000002 0.000040 -0.001938 0.002125 0.000101 -0.053054 16 H 0.000001 -0.000008 0.002690 0.000093 -0.000061 -0.051771 13 14 15 16 1 C 0.000003 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000028 -0.000080 -0.000002 0.000001 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.000565 0.001789 0.000062 -0.000080 7 H 0.001394 0.000115 0.000002 0.000001 8 H 0.000292 0.000644 0.000040 -0.000008 9 C -0.032243 -0.082445 -0.001938 0.002690 10 H 0.001721 0.001041 0.002125 0.000093 11 H 0.000218 0.000490 0.000101 -0.000061 12 C 0.397041 0.536550 -0.053054 -0.051771 13 H 0.447998 -0.038896 0.001982 -0.001261 14 C -0.038896 5.211507 0.399448 0.393450 15 H 0.001982 0.399448 0.462798 -0.019053 16 H -0.001261 0.393450 -0.019053 0.466534 Mulliken atomic charges: 1 1 C -0.419532 2 H 0.206619 3 H 0.210733 4 C -0.227075 5 H 0.224371 6 C -0.454668 7 H 0.223241 8 H 0.228359 9 C -0.440831 10 H 0.223010 11 H 0.232481 12 C -0.222393 13 H 0.222345 14 C -0.423613 15 H 0.207488 16 H 0.209465 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002180 4 C -0.002704 6 C -0.003068 9 C 0.014660 12 C -0.000048 14 C -0.006660 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 892.6005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0289 Y= 0.0371 Z= 0.0650 Tot= 0.0802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5070 YY= -36.1974 ZZ= -41.7323 XY= -0.1823 XZ= 1.5567 YZ= -0.7925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3614 YY= 2.9481 ZZ= -2.5867 XY= -0.1823 XZ= 1.5567 YZ= -0.7925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1690 YYY= 0.2721 ZZZ= 0.7326 XYY= -1.2891 XXY= 1.8653 XXZ= -2.4885 XZZ= 0.0322 YZZ= 0.0618 YYZ= 0.3588 XYZ= -3.6466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.0171 YYYY= -96.3046 ZZZZ= -98.7285 XXXY= -5.2940 XXXZ= 34.6691 YYYX= -0.3422 YYYZ= -2.7672 ZZZX= 0.7752 ZZZY= 0.3747 XXYY= -181.3418 XXZZ= -209.1196 YYZZ= -32.9563 XXYZ= -7.4056 YYXZ= 0.1134 ZZXY= 0.7797 N-N= 2.127582410449D+02 E-N=-9.635959053460D+02 KE= 2.311201985923D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019369184 0.003319623 0.050871967 2 1 -0.002556437 -0.001391806 -0.003976520 3 1 -0.002179442 0.000832569 -0.005584604 4 6 -0.005654677 -0.009486610 -0.054357671 5 1 0.001431563 0.001296989 0.003825400 6 6 -0.029395320 0.011183084 0.006450858 7 1 0.002868548 -0.005975092 -0.006697295 8 1 0.006001574 -0.005045142 0.006741264 9 6 0.030343945 -0.015398918 -0.004337498 10 1 -0.002580381 0.006631278 0.006120758 11 1 -0.005805032 0.004431550 -0.007674049 12 6 0.005124557 0.035785550 0.046308654 13 1 -0.002183379 -0.002528619 -0.004147402 14 6 -0.020006462 -0.028704887 -0.041155975 15 1 0.002908044 0.002199057 0.002996254 16 1 0.002313716 0.002851371 0.004615857 ------------------------------------------------------------------- Cartesian Forces: Max 0.054357671 RMS 0.017788371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043187112 RMS 0.008951290 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 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41046322D-02 EMin= 2.36824104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04312369 RMS(Int)= 0.00128210 Iteration 2 RMS(Cart)= 0.00188172 RMS(Int)= 0.00013690 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00013690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00224 0.00000 0.00579 0.00579 2.02780 R2 2.02201 0.00218 0.00000 0.00564 0.00564 2.02765 R3 2.56096 -0.04319 0.00000 -0.07804 -0.07804 2.48292 R4 2.02201 0.00266 0.00000 0.00689 0.00689 2.02890 R5 2.91018 -0.01041 0.00000 -0.03478 -0.03478 2.87540 R6 2.02201 0.00924 0.00000 0.02392 0.02392 2.04593 R7 2.02201 0.00988 0.00000 0.02557 0.02557 2.04758 R8 2.91018 0.00833 0.00000 0.02784 0.02784 2.93802 R9 2.02201 0.00899 0.00000 0.02326 0.02326 2.04527 R10 2.02201 0.01029 0.00000 0.02663 0.02663 2.04864 R11 2.91018 -0.01184 0.00000 -0.03958 -0.03958 2.87060 R12 2.02201 0.00312 0.00000 0.00807 0.00807 2.03008 R13 2.56096 -0.04290 0.00000 -0.07752 -0.07752 2.48344 R14 2.02201 0.00180 0.00000 0.00465 0.00465 2.02666 R15 2.02201 0.00228 0.00000 0.00590 0.00590 2.02791 A1 2.09241 -0.00658 0.00000 -0.03779 -0.03779 2.05462 A2 2.09836 0.00198 0.00000 0.01139 0.01139 2.10975 A3 2.09241 0.00460 0.00000 0.02640 0.02640 2.11881 A4 2.09836 -0.00376 0.00000 -0.01135 -0.01153 2.08682 A5 2.09241 0.01396 0.00000 0.05964 0.05946 2.15188 A6 2.09241 -0.01020 0.00000 -0.04830 -0.04847 2.04395 A7 1.91063 -0.00295 0.00000 -0.01163 -0.01187 1.89876 A8 1.91063 -0.00004 0.00000 0.00912 0.00922 1.91985 A9 1.91063 0.00657 0.00000 0.03364 0.03350 1.94413 A10 1.91063 -0.00023 0.00000 -0.01927 -0.01932 1.89132 A11 1.91063 0.00006 0.00000 0.00680 0.00671 1.91734 A12 1.91063 -0.00340 0.00000 -0.01866 -0.01887 1.89176 A13 1.91063 -0.00030 0.00000 0.00546 0.00541 1.91605 A14 1.91063 -0.00369 0.00000 -0.01843 -0.01868 1.89195 A15 1.91063 0.00811 0.00000 0.04041 0.04026 1.95089 A16 1.91063 0.00007 0.00000 -0.01855 -0.01864 1.89200 A17 1.91063 -0.00362 0.00000 -0.01589 -0.01617 1.89447 A18 1.91063 -0.00057 0.00000 0.00700 0.00705 1.91769 A19 2.09241 -0.01182 0.00000 -0.05691 -0.05694 2.03547 A20 2.09836 0.01493 0.00000 0.06375 0.06372 2.16208 A21 2.09241 -0.00310 0.00000 -0.00685 -0.00688 2.08553 A22 2.09836 0.00221 0.00000 0.01272 0.01272 2.11108 A23 2.09241 0.00439 0.00000 0.02520 0.02520 2.11762 A24 2.09241 -0.00660 0.00000 -0.03792 -0.03792 2.05449 D1 3.14159 0.00054 0.00000 0.00679 0.00658 -3.13501 D2 0.00000 0.00148 0.00000 0.04270 0.04291 0.04291 D3 0.00000 0.00054 0.00000 0.00678 0.00657 0.00657 D4 3.14159 0.00148 0.00000 0.04269 0.04290 -3.09869 D5 -0.46757 -0.00142 0.00000 -0.00209 -0.00191 -0.46949 D6 -2.56197 0.00070 0.00000 0.02304 0.02332 -2.53865 D7 1.62682 0.00087 0.00000 0.01972 0.01970 1.64652 D8 2.67402 -0.00048 0.00000 0.03370 0.03359 2.70760 D9 0.57962 0.00164 0.00000 0.05883 0.05882 0.63844 D10 -1.51477 0.00181 0.00000 0.05551 0.05520 -1.45957 D11 1.04736 -0.00047 0.00000 -0.01298 -0.01320 1.03415 D12 -1.04704 0.00188 0.00000 0.01768 0.01744 -1.02959 D13 -3.14143 -0.00012 0.00000 -0.00435 -0.00434 3.13742 D14 -3.14143 -0.00003 0.00000 -0.00246 -0.00247 3.13928 D15 1.04736 0.00233 0.00000 0.02820 0.02818 1.07553 D16 -1.04704 0.00032 0.00000 0.00617 0.00640 -1.04064 D17 -1.04704 -0.00236 0.00000 -0.03332 -0.03331 -1.08034 D18 -3.14143 -0.00001 0.00000 -0.00266 -0.00266 3.13909 D19 1.04736 -0.00201 0.00000 -0.02469 -0.02444 1.02292 D20 0.98122 -0.00060 0.00000 0.00900 0.00930 0.99052 D21 -2.16037 -0.00019 0.00000 0.02459 0.02471 -2.13565 D22 3.07562 0.00178 0.00000 0.03070 0.03071 3.10633 D23 -0.06597 0.00219 0.00000 0.04629 0.04613 -0.01985 D24 -1.11317 -0.00071 0.00000 0.00254 0.00249 -1.11068 D25 2.02842 -0.00030 0.00000 0.01813 0.01791 2.04633 D26 0.00000 -0.00034 0.00000 -0.01109 -0.01122 -0.01122 D27 3.14159 -0.00039 0.00000 -0.01223 -0.01235 3.12924 D28 3.14159 0.00007 0.00000 0.00449 0.00462 -3.13698 D29 0.00000 0.00002 0.00000 0.00336 0.00349 0.00349 Item Value Threshold Converged? Maximum Force 0.043187 0.000450 NO RMS Force 0.008951 0.000300 NO Maximum Displacement 0.157346 0.001800 NO RMS Displacement 0.042386 0.001200 NO Predicted change in Energy=-7.481249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.082904 -1.008413 -1.159384 2 1 0 -3.594509 -1.112065 -2.109223 3 1 0 -5.155501 -0.981106 -1.150005 4 6 0 -3.386120 -0.918464 -0.049094 5 1 0 -3.896691 -0.821439 0.890384 6 6 0 -1.865003 -0.897987 -0.016942 7 1 0 -1.490701 -1.422517 -0.886953 8 1 0 -1.506186 -1.407514 0.869441 9 6 0 -1.317688 0.557142 -0.001628 10 1 0 -1.694439 1.081064 0.867255 11 1 0 -1.674504 1.066327 -0.889698 12 6 0 0.200583 0.587837 0.036381 13 1 0 0.712486 0.072045 -0.754805 14 6 0 0.897903 1.185536 0.976365 15 1 0 0.411079 1.703593 1.779354 16 1 0 1.970918 1.172172 0.968983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073065 0.000000 3 H 1.072985 1.836830 0.000000 4 C 1.313903 2.079672 2.084859 0.000000 5 H 2.066684 3.028766 2.402765 1.073647 0.000000 6 C 2.497289 2.722987 3.481108 1.521594 2.226400 7 H 2.639171 2.452822 3.700648 2.132766 3.051067 8 H 3.303769 3.649770 4.192551 2.148727 2.461389 9 C 3.381979 3.523084 4.291128 2.541274 3.057357 10 H 3.765361 4.156862 4.505644 2.774813 2.910320 11 H 3.190246 3.149453 4.046860 2.752388 3.416207 12 C 4.725054 4.679317 5.705850 3.891103 4.416225 13 H 4.932225 4.667630 5.974829 4.275243 4.974885 14 C 5.846647 5.914524 6.771963 4.881725 5.198411 15 H 6.015566 6.252495 6.839266 4.963579 5.071778 16 H 6.777438 6.757742 7.740320 5.839957 6.197540 6 7 8 9 10 6 C 0.000000 7 H 1.082660 0.000000 8 H 1.083532 1.756527 0.000000 9 C 1.554731 2.175496 2.157352 0.000000 10 H 2.174291 3.063768 2.495688 1.082310 0.000000 11 H 2.157898 2.495624 3.040196 1.084092 1.757129 12 C 2.545027 2.784692 2.754719 1.519057 2.127143 13 H 2.851115 2.665560 3.122463 2.219055 3.072864 14 C 3.600192 3.997415 3.537653 2.502038 2.596740 15 H 3.895568 4.527529 3.766010 2.734023 2.377535 16 H 4.468993 4.707411 4.330697 3.483573 3.667901 11 12 13 14 15 11 H 0.000000 12 C 2.145351 0.000000 13 H 2.589308 1.074273 0.000000 14 C 3.180202 1.314180 2.066687 0.000000 15 H 3.446680 2.080186 3.028987 1.072461 0.000000 16 H 4.093288 2.084533 2.401120 1.073123 1.836357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857660 -0.282297 -0.287143 2 1 0 -2.729592 -1.346950 -0.326908 3 1 0 -3.783863 0.122788 -0.646796 4 6 0 -1.909260 0.493756 0.186801 5 1 0 -2.062213 1.555855 0.222413 6 6 0 -0.559813 -0.028605 0.657311 7 1 0 -0.677524 -1.053943 0.984389 8 1 0 -0.207083 0.559066 1.496516 9 6 0 0.503128 0.045801 -0.474860 10 1 0 0.618146 1.070893 -0.802503 11 1 0 0.151556 -0.544203 -1.313638 12 6 0 1.855745 -0.468343 -0.012671 13 1 0 1.883507 -1.470344 0.373705 14 6 0 2.960405 0.242732 -0.046837 15 1 0 2.958726 1.246764 -0.423785 16 1 0 3.893069 -0.158187 0.301007 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8104659 1.3824701 1.3722852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2951617571 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691202125 A.U. after 11 cycles Convg = 0.3580D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166055 -0.000455900 0.000823352 2 1 -0.001959604 -0.000179209 -0.002472493 3 1 -0.000122419 -0.000644075 -0.002270944 4 6 0.006756583 0.001681986 0.000332519 5 1 0.000872350 0.001175541 0.002251951 6 6 -0.006419340 0.001206051 0.002868345 7 1 0.002599448 0.000317355 -0.000551522 8 1 0.000763414 -0.001274100 -0.000463087 9 6 0.006738097 -0.002558119 -0.000989500 10 1 -0.002967975 0.000682335 -0.000062051 11 1 -0.000845371 0.000521421 -0.000232558 12 6 -0.006358778 -0.001266334 0.000010353 13 1 -0.000685525 -0.000878762 -0.002361722 14 6 0.000903541 -0.001133749 -0.000787288 15 1 0.001846435 0.001312912 0.002184015 16 1 0.000045200 0.001492648 0.001720629 ------------------------------------------------------------------- Cartesian Forces: Max 0.006756583 RMS 0.002345263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005122675 RMS 0.001757029 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= -7.54D-03 DEPred=-7.48D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D-01 7.3970D-01 Trust test= 1.01D+00 RLast= 2.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01246 0.01258 Eigenvalues --- 0.02680 0.02681 0.02681 0.02704 0.04075 Eigenvalues --- 0.04112 0.05307 0.05355 0.08971 0.09042 Eigenvalues --- 0.12629 0.12803 0.14582 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16039 0.20820 0.21986 Eigenvalues --- 0.22001 0.22639 0.27640 0.28519 0.28805 Eigenvalues --- 0.36700 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37401 Eigenvalues --- 0.53926 0.62152 RFO step: Lambda=-1.61656248D-03 EMin= 2.35764477D-03 Quartic linear search produced a step of 0.04620. Iteration 1 RMS(Cart)= 0.09064037 RMS(Int)= 0.00380150 Iteration 2 RMS(Cart)= 0.00540937 RMS(Int)= 0.00003642 Iteration 3 RMS(Cart)= 0.00001264 RMS(Int)= 0.00003452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02780 0.00131 0.00027 0.00384 0.00410 2.03190 R2 2.02765 0.00009 0.00026 0.00041 0.00067 2.02832 R3 2.48292 0.00512 -0.00361 0.00739 0.00378 2.48670 R4 2.02890 0.00166 0.00032 0.00484 0.00516 2.03406 R5 2.87540 -0.00437 -0.00161 -0.01690 -0.01851 2.85689 R6 2.04593 0.00119 0.00111 0.00404 0.00514 2.05108 R7 2.04758 0.00047 0.00118 0.00210 0.00328 2.05086 R8 2.93802 -0.00218 0.00129 -0.00710 -0.00582 2.93220 R9 2.04527 0.00131 0.00107 0.00437 0.00544 2.05071 R10 2.04864 0.00071 0.00123 0.00280 0.00403 2.05267 R11 2.87060 -0.00424 -0.00183 -0.01655 -0.01838 2.85222 R12 2.03008 0.00183 0.00037 0.00536 0.00573 2.03581 R13 2.48344 0.00447 -0.00358 0.00616 0.00258 2.48602 R14 2.02666 0.00143 0.00021 0.00413 0.00434 2.03100 R15 2.02791 0.00001 0.00027 0.00022 0.00049 2.02840 A1 2.05462 -0.00351 -0.00175 -0.02360 -0.02537 2.02925 A2 2.10975 0.00231 0.00053 0.01521 0.01571 2.12546 A3 2.11881 0.00120 0.00122 0.00840 0.00959 2.12841 A4 2.08682 0.00038 -0.00053 0.00499 0.00441 2.09124 A5 2.15188 0.00310 0.00275 0.01636 0.01907 2.17095 A6 2.04395 -0.00347 -0.00224 -0.02084 -0.02313 2.02082 A7 1.89876 0.00225 -0.00055 0.02052 0.01996 1.91872 A8 1.91985 0.00047 0.00043 0.00347 0.00388 1.92373 A9 1.94413 -0.00194 0.00155 -0.00653 -0.00497 1.93916 A10 1.89132 -0.00080 -0.00089 -0.00953 -0.01051 1.88081 A11 1.91734 -0.00080 0.00031 -0.00896 -0.00866 1.90869 A12 1.89176 0.00082 -0.00087 0.00070 -0.00019 1.89158 A13 1.91605 -0.00081 0.00025 -0.00756 -0.00735 1.90869 A14 1.89195 0.00064 -0.00086 -0.00211 -0.00301 1.88894 A15 1.95089 -0.00179 0.00186 -0.00515 -0.00330 1.94760 A16 1.89200 -0.00087 -0.00086 -0.01147 -0.01243 1.87957 A17 1.89447 0.00238 -0.00075 0.02374 0.02298 1.91745 A18 1.91769 0.00043 0.00033 0.00212 0.00243 1.92012 A19 2.03547 -0.00318 -0.00263 -0.01954 -0.02220 2.01327 A20 2.16208 0.00276 0.00294 0.01480 0.01772 2.17979 A21 2.08553 0.00042 -0.00032 0.00494 0.00459 2.09012 A22 2.11108 0.00226 0.00059 0.01490 0.01548 2.12656 A23 2.11762 0.00116 0.00116 0.00809 0.00925 2.12687 A24 2.05449 -0.00342 -0.00175 -0.02299 -0.02475 2.02974 D1 -3.13501 0.00007 0.00030 0.00756 0.00792 -3.12709 D2 0.04291 -0.00009 0.00198 -0.00899 -0.00707 0.03584 D3 0.00657 -0.00029 0.00030 -0.00559 -0.00523 0.00134 D4 -3.09869 -0.00045 0.00198 -0.02214 -0.02022 -3.11891 D5 -0.46949 0.00116 -0.00009 0.15376 0.15366 -0.31583 D6 -2.53865 0.00051 0.00108 0.15100 0.15203 -2.38662 D7 1.64652 0.00042 0.00091 0.15206 0.15292 1.79944 D8 2.70760 0.00094 0.00155 0.13710 0.13872 2.84632 D9 0.63844 0.00029 0.00272 0.13435 0.13709 0.77553 D10 -1.45957 0.00020 0.00255 0.13540 0.13798 -1.32159 D11 1.03415 -0.00120 -0.00061 -0.02358 -0.02417 1.00998 D12 -1.02959 -0.00007 0.00081 -0.00419 -0.00341 -1.03300 D13 3.13742 0.00009 -0.00020 -0.00216 -0.00237 3.13505 D14 3.13928 -0.00017 -0.00011 -0.00805 -0.00816 3.13113 D15 1.07553 0.00096 0.00130 0.01134 0.01261 1.08814 D16 -1.04064 0.00111 0.00030 0.01336 0.01364 -1.02699 D17 -1.08034 -0.00112 -0.00154 -0.02426 -0.02576 -1.10611 D18 3.13909 0.00001 -0.00012 -0.00487 -0.00500 3.13409 D19 1.02292 0.00017 -0.00113 -0.00285 -0.00396 1.01896 D20 0.99052 0.00055 0.00043 0.07282 0.07321 1.06373 D21 -2.13565 0.00034 0.00114 0.05725 0.05843 -2.07723 D22 3.10633 0.00000 0.00142 0.07602 0.07739 -3.09946 D23 -0.01985 -0.00020 0.00213 0.06044 0.06261 0.04277 D24 -1.11068 0.00061 0.00012 0.07742 0.07751 -1.03318 D25 2.04633 0.00041 0.00083 0.06185 0.06272 2.10905 D26 -0.01122 0.00015 -0.00052 0.00988 0.00941 -0.00180 D27 3.12924 0.00038 -0.00057 0.01840 0.01788 -3.13606 D28 -3.13698 -0.00004 0.00021 -0.00592 -0.00576 3.14045 D29 0.00349 0.00019 0.00016 0.00260 0.00271 0.00620 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.397591 0.001800 NO RMS Displacement 0.090783 0.001200 NO Predicted change in Energy=-9.851149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.097681 -1.089568 -1.152094 2 1 0 -3.642613 -1.322461 -2.098036 3 1 0 -5.170594 -1.065023 -1.134339 4 6 0 -3.378033 -0.861965 -0.074173 5 1 0 -3.866985 -0.644714 0.859804 6 6 0 -1.866582 -0.854830 -0.042443 7 1 0 -1.475660 -1.363329 -0.918037 8 1 0 -1.507296 -1.382838 0.835012 9 6 0 -1.315436 0.595042 -0.000776 10 1 0 -1.714677 1.106809 0.868901 11 1 0 -1.670142 1.118883 -0.883759 12 6 0 0.193208 0.614712 0.040346 13 1 0 0.683653 0.163778 -0.806239 14 6 0 0.912853 1.130369 1.013415 15 1 0 0.458752 1.589168 1.872719 16 1 0 1.985954 1.122176 0.990131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075237 0.000000 3 H 1.073341 1.824750 0.000000 4 C 1.315906 2.092387 2.092477 0.000000 5 H 2.073366 3.042779 2.419227 1.076376 0.000000 6 C 2.502844 2.756525 3.486103 1.511801 2.204498 7 H 2.646643 2.467742 3.713261 2.140676 3.065218 8 H 3.277910 3.628498 4.171223 2.144198 2.472565 9 C 3.450265 3.673019 4.347761 2.526373 2.964455 10 H 3.819319 4.291970 4.546778 2.744488 2.774950 11 H 3.292750 3.365304 4.133449 2.737897 3.313066 12 C 4.768460 4.799879 5.742105 3.866193 4.329299 13 H 4.954962 4.753338 5.990811 4.252689 4.913010 14 C 5.892622 6.037364 6.814757 4.854270 5.101114 15 H 6.089844 6.408251 6.912067 4.951703 4.972749 16 H 6.818471 6.869774 7.779035 5.817380 6.115209 6 7 8 9 10 6 C 0.000000 7 H 1.085383 0.000000 8 H 1.085268 1.753443 0.000000 9 C 1.551653 2.168469 2.155773 0.000000 10 H 2.168329 3.058081 2.498499 1.085190 0.000000 11 H 2.154518 2.490056 3.039622 1.086225 1.753268 12 C 2.531628 2.759758 2.741060 1.509332 2.137449 13 H 2.850377 2.647110 3.144199 2.197980 3.073661 14 C 3.575067 3.956517 3.493587 2.506078 2.631606 15 H 3.879195 4.499723 3.711468 2.765143 2.442154 16 H 4.451606 4.669220 4.301389 3.486967 3.702647 11 12 13 14 15 11 H 0.000000 12 C 2.140148 0.000000 13 H 2.541375 1.077305 0.000000 14 C 3.204881 1.315543 2.073155 0.000000 15 H 3.514475 2.092288 3.042883 1.074759 0.000000 16 H 4.108347 2.091303 2.416911 1.073385 1.824661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904710 -0.243106 -0.231593 2 1 0 -2.863593 -1.316859 -0.270297 3 1 0 -3.827977 0.208375 -0.541114 4 6 0 -1.884088 0.474909 0.186014 5 1 0 -1.964381 1.547596 0.224496 6 6 0 -0.551035 -0.100306 0.607486 7 1 0 -0.655791 -1.159347 0.820827 8 1 0 -0.201507 0.386685 1.512182 9 6 0 0.518185 0.098130 -0.499320 10 1 0 0.615314 1.156170 -0.720125 11 1 0 0.169463 -0.396645 -1.401249 12 6 0 1.856386 -0.464412 -0.085980 13 1 0 1.869599 -1.522643 0.115410 14 6 0 2.962103 0.237569 0.037568 15 1 0 2.987341 1.294490 -0.155793 16 1 0 3.890484 -0.214526 0.330613 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3957132 1.3751468 1.3614246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2880754070 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692238328 A.U. after 13 cycles Convg = 0.1984D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335685 -0.001132402 -0.000252662 2 1 -0.000117424 0.000362056 0.000191215 3 1 -0.000026750 0.000241969 -0.000001881 4 6 0.001444787 -0.000857762 0.000259056 5 1 -0.000040077 0.001027449 -0.000177140 6 6 -0.000682809 -0.000618285 -0.000170976 7 1 -0.000088515 0.000462174 0.000214181 8 1 -0.000357998 -0.000315981 -0.000394240 9 6 0.000058993 0.000569491 0.001122525 10 1 -0.000049918 0.000102027 -0.000437977 11 1 0.000369897 -0.000226252 0.000344329 12 6 -0.000807569 0.000411637 -0.001648759 13 1 0.000184580 0.000125540 0.000244753 14 6 0.000419000 0.000217030 0.000616482 15 1 0.000017184 0.000036931 -0.000132861 16 1 0.000012304 -0.000405623 0.000223957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648759 RMS 0.000536049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000923335 RMS 0.000302877 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-03 DEPred=-9.85D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 8.4853D-01 1.2167D+00 Trust test= 1.05D+00 RLast= 4.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00237 0.00240 0.01262 0.01315 Eigenvalues --- 0.02681 0.02682 0.02693 0.02753 0.04033 Eigenvalues --- 0.04109 0.05362 0.05381 0.08949 0.09123 Eigenvalues --- 0.12612 0.12698 0.15245 0.15998 0.16000 Eigenvalues --- 0.16000 0.16033 0.16086 0.20589 0.21964 Eigenvalues --- 0.22104 0.22611 0.27289 0.28547 0.29187 Eigenvalues --- 0.37121 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37348 0.37455 Eigenvalues --- 0.53944 0.61871 RFO step: Lambda=-4.35340244D-04 EMin= 1.95694719D-03 Quartic linear search produced a step of 0.28237. Iteration 1 RMS(Cart)= 0.09632160 RMS(Int)= 0.00433470 Iteration 2 RMS(Cart)= 0.00587034 RMS(Int)= 0.00003975 Iteration 3 RMS(Cart)= 0.00001831 RMS(Int)= 0.00003611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00030 0.00116 -0.00143 -0.00027 2.03163 R2 2.02832 0.00003 0.00019 0.00011 0.00030 2.02862 R3 2.48670 0.00041 0.00107 -0.00087 0.00020 2.48690 R4 2.03406 0.00007 0.00146 -0.00033 0.00113 2.03518 R5 2.85689 -0.00092 -0.00523 -0.00211 -0.00734 2.84955 R6 2.05108 -0.00042 0.00145 -0.00168 -0.00023 2.05085 R7 2.05086 -0.00028 0.00093 -0.00095 -0.00002 2.05084 R8 2.93220 0.00086 -0.00164 0.00493 0.00329 2.93549 R9 2.05071 -0.00028 0.00154 -0.00128 0.00026 2.05097 R10 2.05267 -0.00051 0.00114 -0.00178 -0.00064 2.05203 R11 2.85222 -0.00019 -0.00519 0.00097 -0.00422 2.84800 R12 2.03581 -0.00016 0.00162 -0.00116 0.00046 2.03627 R13 2.48602 0.00071 0.00073 -0.00001 0.00072 2.48673 R14 2.03100 -0.00010 0.00123 -0.00082 0.00041 2.03141 R15 2.02840 0.00001 0.00014 0.00007 0.00021 2.02861 A1 2.02925 0.00003 -0.00716 0.00312 -0.00410 2.02515 A2 2.12546 0.00004 0.00444 -0.00156 0.00282 2.12827 A3 2.12841 -0.00007 0.00271 -0.00132 0.00134 2.12974 A4 2.09124 -0.00030 0.00125 -0.00263 -0.00146 2.08977 A5 2.17095 0.00056 0.00538 0.00149 0.00679 2.17774 A6 2.02082 -0.00027 -0.00653 0.00069 -0.00592 2.01490 A7 1.91872 0.00004 0.00564 -0.00130 0.00434 1.92305 A8 1.92373 -0.00031 0.00110 -0.00484 -0.00375 1.91999 A9 1.93916 0.00017 -0.00140 0.00233 0.00092 1.94008 A10 1.88081 0.00000 -0.00297 0.00068 -0.00230 1.87850 A11 1.90869 -0.00002 -0.00244 0.00287 0.00041 1.90910 A12 1.89158 0.00011 -0.00005 0.00028 0.00022 1.89180 A13 1.90869 0.00008 -0.00208 0.00308 0.00099 1.90968 A14 1.88894 0.00020 -0.00085 0.00076 -0.00010 1.88884 A15 1.94760 -0.00021 -0.00093 0.00011 -0.00082 1.94677 A16 1.87957 -0.00010 -0.00351 0.00023 -0.00330 1.87627 A17 1.91745 0.00020 0.00649 -0.00034 0.00615 1.92360 A18 1.92012 -0.00017 0.00069 -0.00380 -0.00312 1.91700 A19 2.01327 0.00036 -0.00627 0.00465 -0.00175 2.01152 A20 2.17979 -0.00012 0.00500 -0.00201 0.00286 2.18265 A21 2.09012 -0.00023 0.00130 -0.00266 -0.00150 2.08862 A22 2.12656 -0.00004 0.00437 -0.00216 0.00218 2.12874 A23 2.12687 0.00003 0.00261 -0.00057 0.00202 2.12888 A24 2.02974 0.00001 -0.00699 0.00282 -0.00419 2.02555 D1 -3.12709 -0.00039 0.00224 -0.02532 -0.02308 3.13302 D2 0.03584 -0.00013 -0.00200 0.00173 -0.00027 0.03557 D3 0.00134 0.00007 -0.00148 -0.00224 -0.00371 -0.00237 D4 -3.11891 0.00033 -0.00571 0.02481 0.01909 -3.09982 D5 -0.31583 0.00018 0.04339 0.11742 0.16080 -0.15503 D6 -2.38662 0.00035 0.04293 0.12035 0.16327 -2.22335 D7 1.79944 0.00030 0.04318 0.12168 0.16486 1.96430 D8 2.84632 0.00043 0.03917 0.14352 0.18269 3.02902 D9 0.77553 0.00060 0.03871 0.14645 0.18516 0.96069 D10 -1.32159 0.00055 0.03896 0.14778 0.18675 -1.13484 D11 1.00998 -0.00016 -0.00683 -0.00056 -0.00738 1.00260 D12 -1.03300 -0.00020 -0.00096 -0.00296 -0.00393 -1.03693 D13 3.13505 0.00001 -0.00067 0.00119 0.00052 3.13557 D14 3.13113 -0.00002 -0.00230 0.00124 -0.00106 3.13007 D15 1.08814 -0.00005 0.00356 -0.00116 0.00239 1.09053 D16 -1.02699 0.00016 0.00385 0.00299 0.00684 -1.02015 D17 -1.10611 0.00004 -0.00727 0.00381 -0.00346 -1.10956 D18 3.13409 0.00000 -0.00141 0.00141 -0.00001 3.13408 D19 1.01896 0.00021 -0.00112 0.00556 0.00444 1.02340 D20 1.06373 -0.00008 0.02067 0.01317 0.03382 1.09755 D21 -2.07723 0.00026 0.01650 0.04721 0.06371 -2.01352 D22 -3.09946 0.00002 0.02185 0.01691 0.03875 -3.06071 D23 0.04277 0.00035 0.01768 0.05095 0.06864 0.11141 D24 -1.03318 -0.00008 0.02189 0.01468 0.03656 -0.99662 D25 2.10905 0.00025 0.01771 0.04872 0.06645 2.17550 D26 -0.00180 -0.00026 0.00266 -0.02173 -0.01906 -0.02086 D27 -3.13606 -0.00057 0.00505 -0.03734 -0.03228 3.11485 D28 3.14045 0.00009 -0.00163 0.01370 0.01206 -3.13068 D29 0.00620 -0.00022 0.00077 -0.00191 -0.00116 0.00503 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.422961 0.001800 NO RMS Displacement 0.096158 0.001200 NO Predicted change in Energy=-3.125234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.108593 -1.185460 -1.129161 2 1 0 -3.668840 -1.546283 -2.041439 3 1 0 -5.180854 -1.137709 -1.109691 4 6 0 -3.374864 -0.817898 -0.100364 5 1 0 -3.852598 -0.454200 0.793708 6 6 0 -1.867128 -0.810542 -0.078134 7 1 0 -1.477175 -1.295619 -0.967197 8 1 0 -1.505781 -1.363206 0.783127 9 6 0 -1.314624 0.639025 0.002638 10 1 0 -1.713521 1.128517 0.885370 11 1 0 -1.671465 1.187226 -0.864131 12 6 0 0.192057 0.656029 0.033797 13 1 0 0.674499 0.259183 -0.844199 14 6 0 0.922460 1.078765 1.043479 15 1 0 0.479905 1.472111 1.940693 16 1 0 1.995246 1.046269 1.021936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075095 0.000000 3 H 1.073500 1.822436 0.000000 4 C 1.316010 2.093977 2.093470 0.000000 5 H 2.073089 3.043760 2.419581 1.076973 0.000000 6 C 2.503874 2.764425 3.485961 1.507918 2.197539 7 H 2.638698 2.453614 3.709781 2.140290 3.074314 8 H 3.234666 3.562375 4.140020 2.138081 2.516735 9 C 3.523632 3.807382 4.397931 2.525436 2.874412 10 H 3.892197 4.420864 4.597657 2.742310 2.662526 11 H 3.411667 3.584359 4.216803 2.739604 3.193751 12 C 4.820700 4.905436 5.778688 3.861786 4.262547 13 H 5.004615 4.853626 6.025525 4.255671 4.866853 14 C 5.929466 6.122714 6.841004 4.834532 5.021309 15 H 6.127071 6.494626 6.939754 4.926388 4.878199 16 H 6.845778 6.941719 7.798077 5.794200 6.041587 6 7 8 9 10 6 C 0.000000 7 H 1.085263 0.000000 8 H 1.085255 1.751862 0.000000 9 C 1.553394 2.170219 2.157460 0.000000 10 H 2.170688 3.060115 2.502458 1.085328 0.000000 11 H 2.155725 2.492566 3.040660 1.085886 1.750991 12 C 2.530535 2.756312 2.742528 1.507099 2.140012 13 H 2.861999 2.657488 3.167642 2.194999 3.074051 14 C 3.550957 3.929219 3.453601 2.506245 2.641187 15 H 3.846392 4.466130 3.649922 2.769553 2.458227 16 H 4.424459 4.636680 4.256735 3.487127 3.712191 11 12 13 14 15 11 H 0.000000 12 C 2.135687 0.000000 13 H 2.522936 1.077549 0.000000 14 C 3.221674 1.315922 2.072806 0.000000 15 H 3.546349 2.094063 3.043794 1.074974 0.000000 16 H 4.125759 2.092892 2.417920 1.073494 1.822557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.947588 -0.215521 -0.164963 2 1 0 -2.966081 -1.290227 -0.187198 3 1 0 -3.858039 0.277330 -0.448828 4 6 0 -1.870176 0.455221 0.183132 5 1 0 -1.888798 1.532030 0.185357 6 6 0 -0.546174 -0.170601 0.542549 7 1 0 -0.651196 -1.247617 0.625030 8 1 0 -0.208621 0.201371 1.504564 9 6 0 0.537812 0.161881 -0.519272 10 1 0 0.635011 1.238982 -0.610606 11 1 0 0.200848 -0.218166 -1.479047 12 6 0 1.867273 -0.452697 -0.164064 13 1 0 1.881294 -1.529599 -0.129435 14 6 0 2.958436 0.222639 0.127372 15 1 0 2.983229 1.297247 0.114210 16 1 0 3.874857 -0.266882 0.397432 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8293070 1.3661792 1.3496925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1612287540 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692479204 A.U. after 12 cycles Convg = 0.5816D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435990 -0.000032625 -0.000897874 2 1 0.000300319 0.000084404 0.000429619 3 1 0.000037011 -0.000488357 0.000683184 4 6 -0.000293513 0.001698239 -0.000923882 5 1 -0.000112167 -0.000494085 0.000066631 6 6 0.001109673 -0.000828788 0.000410206 7 1 -0.000428909 0.000220242 0.000130110 8 1 0.000201420 0.000000990 0.000227265 9 6 -0.001526787 0.001254683 -0.000198671 10 1 0.000523406 -0.000301645 -0.000033612 11 1 -0.000115987 -0.000174928 0.000006417 12 6 0.000820115 -0.001824249 -0.000150343 13 1 0.000140075 0.000685179 0.000182360 14 6 0.000176653 -0.000110140 0.001050678 15 1 -0.000330709 0.000110320 -0.000438111 16 1 -0.000064608 0.000200760 -0.000543976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824249 RMS 0.000632461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000911160 RMS 0.000323957 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= -2.41D-04 DEPred=-3.13D-04 R= 7.71D-01 SS= 1.41D+00 RLast= 4.50D-01 DXNew= 1.4270D+00 1.3495D+00 Trust test= 7.71D-01 RLast= 4.50D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00238 0.00240 0.01262 0.01618 Eigenvalues --- 0.02662 0.02682 0.02691 0.03191 0.04087 Eigenvalues --- 0.04193 0.05376 0.05396 0.08956 0.09131 Eigenvalues --- 0.12624 0.12837 0.15468 0.15999 0.16000 Eigenvalues --- 0.16005 0.16025 0.16059 0.20577 0.21967 Eigenvalues --- 0.22068 0.22635 0.27535 0.28529 0.29187 Eigenvalues --- 0.37097 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37283 0.37439 Eigenvalues --- 0.53942 0.61855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.64606936D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87547 0.12453 Iteration 1 RMS(Cart)= 0.03140892 RMS(Int)= 0.00045068 Iteration 2 RMS(Cart)= 0.00076885 RMS(Int)= 0.00003748 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003748 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03163 -0.00027 0.00003 -0.00096 -0.00093 2.03071 R2 2.02862 -0.00005 -0.00004 -0.00004 -0.00008 2.02854 R3 2.48690 0.00001 -0.00002 -0.00032 -0.00034 2.48656 R4 2.03518 -0.00006 -0.00014 -0.00008 -0.00022 2.03496 R5 2.84955 0.00051 0.00091 0.00023 0.00115 2.85070 R6 2.05085 -0.00036 0.00003 -0.00118 -0.00115 2.04970 R7 2.05084 0.00025 0.00000 0.00043 0.00044 2.05127 R8 2.93549 -0.00029 -0.00041 0.00060 0.00019 2.93568 R9 2.05097 -0.00036 -0.00003 -0.00103 -0.00106 2.04991 R10 2.05203 -0.00006 0.00008 -0.00052 -0.00044 2.05159 R11 2.84800 0.00073 0.00053 0.00190 0.00243 2.85043 R12 2.03627 -0.00034 -0.00006 -0.00098 -0.00103 2.03524 R13 2.48673 0.00000 -0.00009 -0.00010 -0.00018 2.48655 R14 2.03141 -0.00019 -0.00005 -0.00057 -0.00062 2.03079 R15 2.02861 -0.00006 -0.00003 -0.00009 -0.00012 2.02849 A1 2.02515 0.00062 0.00051 0.00350 0.00398 2.02914 A2 2.12827 -0.00030 -0.00035 -0.00163 -0.00201 2.12627 A3 2.12974 -0.00032 -0.00017 -0.00181 -0.00200 2.12774 A4 2.08977 -0.00021 0.00018 -0.00125 -0.00124 2.08854 A5 2.17774 0.00013 -0.00085 0.00202 0.00100 2.17874 A6 2.01490 0.00010 0.00074 0.00041 0.00098 2.01588 A7 1.92305 -0.00032 -0.00054 -0.00303 -0.00357 1.91948 A8 1.91999 0.00018 0.00047 0.00078 0.00125 1.92123 A9 1.94008 0.00013 -0.00011 0.00098 0.00087 1.94095 A10 1.87850 0.00011 0.00029 0.00108 0.00136 1.87987 A11 1.90910 0.00009 -0.00005 0.00059 0.00054 1.90964 A12 1.89180 -0.00019 -0.00003 -0.00035 -0.00038 1.89142 A13 1.90968 0.00022 -0.00012 0.00023 0.00010 1.90978 A14 1.88884 0.00008 0.00001 0.00136 0.00138 1.89022 A15 1.94677 -0.00062 0.00010 -0.00312 -0.00302 1.94375 A16 1.87627 0.00006 0.00041 0.00224 0.00266 1.87893 A17 1.92360 -0.00011 -0.00077 -0.00272 -0.00350 1.92010 A18 1.91700 0.00039 0.00039 0.00227 0.00267 1.91967 A19 2.01152 0.00067 0.00022 0.00394 0.00412 2.01564 A20 2.18265 -0.00068 -0.00036 -0.00256 -0.00296 2.17969 A21 2.08862 0.00002 0.00019 -0.00096 -0.00081 2.08780 A22 2.12874 -0.00033 -0.00027 -0.00197 -0.00227 2.12647 A23 2.12888 -0.00026 -0.00025 -0.00124 -0.00152 2.12736 A24 2.02555 0.00059 0.00052 0.00328 0.00377 2.02933 D1 3.13302 0.00037 0.00287 0.01505 0.01791 -3.13226 D2 0.03557 -0.00026 0.00003 -0.01851 -0.01847 0.01711 D3 -0.00237 -0.00029 0.00046 0.00078 0.00123 -0.00114 D4 -3.09982 -0.00091 -0.00238 -0.03278 -0.03514 -3.13496 D5 -0.15503 0.00034 -0.02003 0.08039 0.06038 -0.09465 D6 -2.22335 0.00029 -0.02033 0.08045 0.06013 -2.16322 D7 1.96430 0.00033 -0.02053 0.07974 0.05922 2.02352 D8 3.02902 -0.00025 -0.02275 0.04817 0.02541 3.05442 D9 0.96069 -0.00030 -0.02306 0.04823 0.02516 0.98585 D10 -1.13484 -0.00026 -0.02326 0.04752 0.02425 -1.11059 D11 1.00260 0.00037 0.00092 0.01125 0.01217 1.01478 D12 -1.03693 0.00013 0.00049 0.00768 0.00817 -1.02876 D13 3.13557 -0.00002 -0.00006 0.00590 0.00583 3.14140 D14 3.13007 0.00012 0.00013 0.00849 0.00862 3.13869 D15 1.09053 -0.00012 -0.00030 0.00491 0.00462 1.09515 D16 -1.02015 -0.00027 -0.00085 0.00313 0.00228 -1.01788 D17 -1.10956 0.00019 0.00043 0.00990 0.01033 -1.09923 D18 3.13408 -0.00004 0.00000 0.00633 0.00633 3.14042 D19 1.02340 -0.00020 -0.00055 0.00455 0.00399 1.02739 D20 1.09755 0.00029 -0.00421 0.04011 0.03591 1.13346 D21 -2.01352 -0.00010 -0.00793 0.02401 0.01606 -1.99746 D22 -3.06071 0.00008 -0.00483 0.03642 0.03160 -3.02910 D23 0.11141 -0.00031 -0.00855 0.02031 0.01176 0.12317 D24 -0.99662 0.00033 -0.00455 0.03890 0.03436 -0.96226 D25 2.17550 -0.00006 -0.00827 0.02280 0.01451 2.19001 D26 -0.02086 -0.00002 0.00237 -0.00041 0.00195 -0.01891 D27 3.11485 0.00055 0.00402 0.01349 0.01749 3.13234 D28 -3.13068 -0.00044 -0.00150 -0.01725 -0.01874 3.13377 D29 0.00503 0.00014 0.00014 -0.00336 -0.00320 0.00184 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.116385 0.001800 NO RMS Displacement 0.031311 0.001200 NO Predicted change in Energy=-7.187952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.112063 -1.210759 -1.125201 2 1 0 -3.668873 -1.607871 -2.019998 3 1 0 -5.184846 -1.184115 -1.097966 4 6 0 -3.380035 -0.791600 -0.115326 5 1 0 -3.860985 -0.407877 0.768453 6 6 0 -1.871797 -0.791378 -0.086001 7 1 0 -1.483755 -1.273853 -0.976575 8 1 0 -1.515708 -1.349978 0.773911 9 6 0 -1.311650 0.654849 0.003478 10 1 0 -1.701984 1.138490 0.892549 11 1 0 -1.667449 1.212136 -0.857613 12 6 0 0.196433 0.659276 0.033302 13 1 0 0.678690 0.297211 -0.859038 14 6 0 0.927852 1.054258 1.053307 15 1 0 0.484267 1.428294 1.957850 16 1 0 2.000625 1.029126 1.025301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074605 0.000000 3 H 1.073459 1.824249 0.000000 4 C 1.315829 2.092248 2.092126 0.000000 5 H 2.072097 3.041768 2.416335 1.076857 0.000000 6 C 2.504917 2.763419 3.486346 1.508524 2.198644 7 H 2.633262 2.444390 3.704168 2.137802 3.073476 8 H 3.219793 3.536743 4.122378 2.139683 2.527431 9 C 3.549186 3.843287 4.426806 2.526767 2.865952 10 H 3.924126 4.460278 4.635404 2.748984 2.658559 11 H 3.452268 3.648188 4.262847 2.738412 3.174922 12 C 4.837592 4.929157 5.799657 3.862417 4.259331 13 H 5.029525 4.886560 6.052476 4.267537 4.873861 14 C 5.939440 6.136939 6.855900 4.830196 5.015171 15 H 6.131561 6.503086 6.949929 4.915162 4.864915 16 H 6.856143 6.954913 7.812662 5.793754 6.040648 6 7 8 9 10 6 C 0.000000 7 H 1.084656 0.000000 8 H 1.085486 1.752431 0.000000 9 C 1.553494 2.170257 2.157437 0.000000 10 H 2.170435 3.059518 2.498248 1.084766 0.000000 11 H 2.156667 2.495604 3.041270 1.085652 1.752052 12 C 2.529073 2.753157 2.741720 1.508384 2.138210 13 H 2.878818 2.675486 3.192982 2.198474 3.073014 14 C 3.541530 3.918721 3.439389 2.505402 2.636091 15 H 3.828225 4.448095 3.622209 2.764616 2.449192 16 H 4.420960 4.631644 4.252991 3.486455 3.706603 11 12 13 14 15 11 H 0.000000 12 C 2.138561 0.000000 13 H 2.518225 1.077002 0.000000 14 C 3.226783 1.315825 2.071779 0.000000 15 H 3.550132 2.092395 3.041711 1.074647 0.000000 16 H 4.127182 2.091879 2.415356 1.073433 1.824370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960175 -0.215892 -0.140627 2 1 0 -2.985517 -1.290197 -0.142740 3 1 0 -3.877536 0.281338 -0.392666 4 6 0 -1.868383 0.451837 0.165206 5 1 0 -1.884435 1.528574 0.164670 6 6 0 -0.544469 -0.177789 0.520826 7 1 0 -0.650743 -1.255591 0.580224 8 1 0 -0.212849 0.175322 1.492228 9 6 0 0.545980 0.176589 -0.527354 10 1 0 0.650294 1.254567 -0.588987 11 1 0 0.213755 -0.178096 -1.498161 12 6 0 1.871577 -0.451036 -0.175068 13 1 0 1.894977 -1.527567 -0.196670 14 6 0 2.956071 0.216568 0.155948 15 1 0 2.974631 1.290735 0.182179 16 1 0 3.873809 -0.280748 0.406334 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9601433 1.3627873 1.3453965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0880186618 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692521576 A.U. after 10 cycles Convg = 0.6012D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300561 -0.000488487 -0.000275802 2 1 0.000057185 0.000244259 -0.000142476 3 1 0.000065047 0.000260631 -0.000005357 4 6 -0.000035495 -0.001009853 0.000688198 5 1 -0.000004109 0.000356446 -0.000062831 6 6 0.000081121 0.000910779 -0.000212849 7 1 0.000046295 -0.000020797 -0.000046186 8 1 -0.000171798 0.000036831 0.000130881 9 6 -0.000119839 -0.000350531 0.000016182 10 1 0.000050652 -0.000138049 0.000106720 11 1 0.000133235 -0.000029577 0.000005878 12 6 0.000176751 0.000438955 -0.000777179 13 1 -0.000054915 -0.000325574 0.000126818 14 6 0.000176504 0.000534433 0.000330937 15 1 -0.000051913 -0.000199289 0.000096349 16 1 -0.000048161 -0.000220179 0.000020717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009853 RMS 0.000315953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000697251 RMS 0.000176556 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 3 4 5 DE= -4.24D-05 DEPred=-7.19D-05 R= 5.89D-01 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.2696D+00 4.2357D-01 Trust test= 5.89D-01 RLast= 1.41D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00187 0.00240 0.00242 0.01256 0.01763 Eigenvalues --- 0.02624 0.02682 0.02724 0.03696 0.04089 Eigenvalues --- 0.04362 0.05350 0.05382 0.08949 0.09126 Eigenvalues --- 0.12617 0.12885 0.15144 0.15968 0.16000 Eigenvalues --- 0.16001 0.16022 0.16085 0.20651 0.21576 Eigenvalues --- 0.21995 0.23188 0.27448 0.28502 0.29188 Eigenvalues --- 0.37077 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37291 0.37439 Eigenvalues --- 0.53940 0.61956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.35556228D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69923 0.27271 0.02807 Iteration 1 RMS(Cart)= 0.00973151 RMS(Int)= 0.00005497 Iteration 2 RMS(Cart)= 0.00008662 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03071 0.00005 0.00029 -0.00018 0.00011 2.03082 R2 2.02854 -0.00006 0.00001 -0.00016 -0.00014 2.02840 R3 2.48656 0.00042 0.00010 0.00066 0.00075 2.48731 R4 2.03496 0.00008 0.00003 0.00007 0.00011 2.03507 R5 2.85070 0.00021 -0.00014 0.00112 0.00098 2.85168 R6 2.04970 0.00006 0.00035 -0.00026 0.00009 2.04979 R7 2.05127 0.00003 -0.00013 0.00021 0.00008 2.05136 R8 2.93568 -0.00018 -0.00015 -0.00072 -0.00087 2.93481 R9 2.04991 0.00001 0.00031 -0.00036 -0.00004 2.04987 R10 2.05159 -0.00006 0.00015 -0.00024 -0.00009 2.05150 R11 2.85043 0.00019 -0.00061 0.00139 0.00077 2.85121 R12 2.03524 -0.00002 0.00030 -0.00037 -0.00007 2.03517 R13 2.48655 0.00042 0.00004 0.00067 0.00070 2.48725 R14 2.03079 0.00003 0.00017 -0.00013 0.00005 2.03084 R15 2.02849 -0.00004 0.00003 -0.00014 -0.00011 2.02838 A1 2.02914 0.00009 -0.00108 0.00175 0.00067 2.02980 A2 2.12627 0.00002 0.00053 -0.00054 -0.00001 2.12625 A3 2.12774 -0.00011 0.00057 -0.00118 -0.00061 2.12713 A4 2.08854 0.00003 0.00041 -0.00030 0.00015 2.08869 A5 2.17874 0.00000 -0.00049 0.00013 -0.00033 2.17841 A6 2.01588 -0.00003 -0.00013 0.00016 0.00007 2.01595 A7 1.91948 -0.00015 0.00095 -0.00115 -0.00020 1.91928 A8 1.92123 -0.00034 -0.00027 -0.00101 -0.00128 1.91995 A9 1.94095 0.00070 -0.00029 0.00238 0.00210 1.94305 A10 1.87987 0.00014 -0.00035 0.00064 0.00030 1.88017 A11 1.90964 -0.00023 -0.00017 -0.00033 -0.00050 1.90914 A12 1.89142 -0.00013 0.00011 -0.00057 -0.00047 1.89096 A13 1.90978 -0.00010 -0.00006 -0.00073 -0.00079 1.90899 A14 1.89022 0.00003 -0.00041 0.00085 0.00044 1.89066 A15 1.94375 0.00012 0.00093 -0.00101 -0.00008 1.94368 A16 1.87893 0.00009 -0.00071 0.00182 0.00111 1.88004 A17 1.92010 -0.00003 0.00088 -0.00151 -0.00063 1.91947 A18 1.91967 -0.00011 -0.00071 0.00071 0.00000 1.91967 A19 2.01564 0.00008 -0.00119 0.00150 0.00031 2.01596 A20 2.17969 -0.00025 0.00081 -0.00193 -0.00111 2.17858 A21 2.08780 0.00017 0.00029 0.00041 0.00070 2.08851 A22 2.12647 -0.00001 0.00062 -0.00074 -0.00012 2.12635 A23 2.12736 -0.00006 0.00040 -0.00082 -0.00042 2.12694 A24 2.02933 0.00007 -0.00102 0.00159 0.00058 2.02990 D1 -3.13226 -0.00039 -0.00474 -0.00597 -0.01071 3.14022 D2 0.01711 -0.00010 0.00556 -0.00534 0.00022 0.01732 D3 -0.00114 0.00006 -0.00027 -0.00200 -0.00226 -0.00340 D4 -3.13496 0.00035 0.01003 -0.00137 0.00866 -3.12630 D5 -0.09465 -0.00024 -0.02267 0.00071 -0.02197 -0.11662 D6 -2.16322 -0.00011 -0.02267 0.00124 -0.02143 -2.18465 D7 2.02352 -0.00017 -0.02244 0.00109 -0.02135 2.00217 D8 3.05442 0.00004 -0.01277 0.00131 -0.01145 3.04297 D9 0.98585 0.00017 -0.01276 0.00185 -0.01091 0.97494 D10 -1.11059 0.00011 -0.01254 0.00169 -0.01084 -1.12143 D11 1.01478 -0.00002 -0.00345 0.00585 0.00240 1.01718 D12 -1.02876 -0.00009 -0.00235 0.00360 0.00126 -1.02751 D13 3.14140 -0.00005 -0.00177 0.00279 0.00102 -3.14077 D14 3.13869 0.00009 -0.00256 0.00574 0.00318 -3.14132 D15 1.09515 0.00002 -0.00146 0.00349 0.00203 1.09718 D16 -1.01788 0.00006 -0.00088 0.00267 0.00180 -1.01608 D17 -1.09923 0.00005 -0.00301 0.00600 0.00299 -1.09624 D18 3.14042 -0.00002 -0.00190 0.00375 0.00185 -3.14092 D19 1.02739 0.00002 -0.00133 0.00294 0.00161 1.02900 D20 1.13346 -0.00010 -0.01175 0.00249 -0.00926 1.12420 D21 -1.99746 0.00012 -0.00662 0.00501 -0.00160 -1.99906 D22 -3.02910 -0.00017 -0.01059 -0.00014 -0.01073 -3.03984 D23 0.12317 0.00005 -0.00546 0.00238 -0.00308 0.12008 D24 -0.96226 -0.00014 -0.01136 0.00161 -0.00975 -0.97201 D25 2.19001 0.00008 -0.00623 0.00413 -0.00210 2.18791 D26 -0.01891 0.00008 -0.00005 0.00070 0.00065 -0.01825 D27 3.13234 -0.00030 -0.00436 -0.00216 -0.00651 3.12583 D28 3.13377 0.00031 0.00530 0.00331 0.00861 -3.14081 D29 0.00184 -0.00007 0.00099 0.00045 0.00144 0.00328 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.043859 0.001800 NO RMS Displacement 0.009730 0.001200 NO Predicted change in Energy=-1.368234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110168 -1.204772 -1.127661 2 1 0 -3.665227 -1.584662 -2.029111 3 1 0 -5.182855 -1.175320 -1.102583 4 6 0 -3.379753 -0.800251 -0.110159 5 1 0 -3.862096 -0.424404 0.776309 6 6 0 -1.871004 -0.794724 -0.080948 7 1 0 -1.481558 -1.279955 -0.969465 8 1 0 -1.514238 -1.348947 0.781567 9 6 0 -1.312955 0.652163 0.002796 10 1 0 -1.702282 1.137185 0.891528 11 1 0 -1.670461 1.206357 -0.859526 12 6 0 0.195563 0.658693 0.030893 13 1 0 0.677544 0.285890 -0.857120 14 6 0 0.926610 1.060244 1.049077 15 1 0 0.482333 1.437584 1.951937 16 1 0 1.999269 1.031128 1.022900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073385 1.824613 0.000000 4 C 1.316227 2.092648 2.092071 0.000000 5 H 2.072587 3.042259 2.416303 1.076913 0.000000 6 C 2.505514 2.763797 3.486682 1.509042 2.199198 7 H 2.634440 2.446243 3.705169 2.138146 3.073541 8 H 3.225645 3.547143 4.127822 2.139249 2.523339 9 C 3.542674 3.829518 4.420145 2.528619 2.873227 10 H 3.919158 4.448790 4.630178 2.751534 2.667701 11 H 3.440583 3.624473 4.250692 2.740384 3.184117 12 C 4.832604 4.917515 5.794459 3.864103 4.265365 13 H 5.021698 4.871569 6.044805 4.266065 4.876570 14 C 5.936129 6.128273 6.852223 4.832187 5.020984 15 H 6.128380 6.494995 6.946346 4.916894 4.870643 16 H 6.851962 6.945764 7.808265 5.794105 6.044417 6 7 8 9 10 6 C 0.000000 7 H 1.084702 0.000000 8 H 1.085531 1.752695 0.000000 9 C 1.553034 2.169515 2.156720 0.000000 10 H 2.169436 3.058525 2.495657 1.084742 0.000000 11 H 2.156555 2.495900 3.040916 1.085606 1.752709 12 C 2.528958 2.751691 2.741815 1.508794 2.138098 13 H 2.874938 2.669496 3.187773 2.199022 3.073442 14 C 3.541823 3.917948 3.439987 2.505372 2.634732 15 H 3.828057 4.447075 3.622267 2.763892 2.446886 16 H 4.419416 4.628907 4.250616 3.486411 3.705400 11 12 13 14 15 11 H 0.000000 12 C 2.138884 0.000000 13 H 2.521982 1.076965 0.000000 14 C 3.226281 1.316197 2.072498 0.000000 15 H 3.548565 2.092682 3.042253 1.074673 0.000000 16 H 4.128093 2.091923 2.415949 1.073374 1.824667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956502 -0.219527 -0.145467 2 1 0 -2.974918 -1.294018 -0.151093 3 1 0 -3.873329 0.273207 -0.407757 4 6 0 -1.870211 0.454411 0.167953 5 1 0 -1.890269 1.531116 0.161150 6 6 0 -0.543713 -0.168514 0.527917 7 1 0 -0.648901 -1.245362 0.604806 8 1 0 -0.209656 0.200640 1.492546 9 6 0 0.543954 0.169097 -0.527978 10 1 0 0.649225 1.246000 -0.604559 11 1 0 0.209296 -0.199587 -1.492662 12 6 0 1.870336 -0.454302 -0.169450 13 1 0 1.890857 -1.531066 -0.166047 14 6 0 2.956188 0.218889 0.146959 15 1 0 2.974564 1.293370 0.155573 16 1 0 3.872813 -0.274629 0.408433 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9007807 1.3637992 1.3466172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0879850178 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534928 A.U. after 10 cycles Convg = 0.4184D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077150 0.000129870 -0.000000131 2 1 0.000008978 -0.000076665 0.000042348 3 1 0.000008599 0.000016150 0.000021371 4 6 0.000012911 -0.000104597 -0.000030394 5 1 -0.000002796 -0.000036813 0.000034851 6 6 -0.000026930 0.000149718 -0.000106181 7 1 0.000005710 -0.000059192 -0.000016876 8 1 -0.000042347 -0.000011777 0.000008844 9 6 -0.000114044 -0.000034693 0.000038108 10 1 0.000016729 0.000043656 0.000006740 11 1 0.000043077 -0.000000790 0.000037067 12 6 0.000095335 -0.000015531 -0.000002527 13 1 -0.000019149 0.000027126 -0.000000308 14 6 -0.000057120 -0.000071472 0.000008898 15 1 -0.000007328 0.000044403 -0.000036732 16 1 0.000001226 0.000000607 -0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149718 RMS 0.000051968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000123038 RMS 0.000035190 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 3 4 5 6 DE= -1.34D-05 DEPred=-1.37D-05 R= 9.76D-01 SS= 1.41D+00 RLast= 4.95D-02 DXNew= 2.2696D+00 1.4845D-01 Trust test= 9.76D-01 RLast= 4.95D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00239 0.00244 0.01258 0.01726 Eigenvalues --- 0.02654 0.02681 0.02865 0.04019 0.04074 Eigenvalues --- 0.04296 0.05306 0.05379 0.08947 0.09049 Eigenvalues --- 0.12618 0.12882 0.14903 0.15940 0.16000 Eigenvalues --- 0.16002 0.16028 0.16075 0.20483 0.20841 Eigenvalues --- 0.22001 0.23263 0.27687 0.28544 0.29188 Eigenvalues --- 0.37083 0.37139 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37253 0.37297 0.37443 Eigenvalues --- 0.53935 0.62699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.29575956D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88087 0.07484 0.03355 0.01074 Iteration 1 RMS(Cart)= 0.00157157 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03082 0.00000 0.00003 -0.00003 0.00000 2.03082 R2 2.02840 -0.00001 0.00002 -0.00004 -0.00003 2.02838 R3 2.48731 -0.00012 -0.00008 -0.00006 -0.00013 2.48718 R4 2.03507 0.00002 -0.00002 0.00006 0.00004 2.03511 R5 2.85168 -0.00011 -0.00009 -0.00018 -0.00027 2.85141 R6 2.04979 0.00004 0.00004 0.00006 0.00010 2.04989 R7 2.05136 0.00000 -0.00003 0.00002 -0.00001 2.05134 R8 2.93481 -0.00002 0.00006 -0.00018 -0.00012 2.93469 R9 2.04987 0.00002 0.00005 -0.00001 0.00004 2.04991 R10 2.05150 -0.00004 0.00004 -0.00015 -0.00012 2.05138 R11 2.85121 0.00001 -0.00015 0.00023 0.00008 2.85129 R12 2.03517 -0.00002 0.00005 -0.00009 -0.00004 2.03513 R13 2.48725 -0.00007 -0.00008 0.00003 -0.00005 2.48720 R14 2.03084 -0.00001 0.00002 -0.00004 -0.00003 2.03081 R15 2.02838 0.00000 0.00002 -0.00002 0.00000 2.02838 A1 2.02980 0.00003 -0.00021 0.00038 0.00017 2.02997 A2 2.12625 0.00000 0.00006 -0.00006 0.00000 2.12625 A3 2.12713 -0.00003 0.00015 -0.00032 -0.00017 2.12696 A4 2.08869 0.00002 0.00005 0.00007 0.00012 2.08881 A5 2.17841 -0.00003 -0.00008 -0.00011 -0.00018 2.17823 A6 2.01595 0.00001 0.00001 0.00004 0.00005 2.01600 A7 1.91928 -0.00002 0.00014 -0.00004 0.00010 1.91938 A8 1.91995 -0.00006 0.00014 -0.00081 -0.00067 1.91928 A9 1.94305 0.00005 -0.00030 0.00062 0.00032 1.94337 A10 1.88017 0.00000 -0.00007 -0.00003 -0.00010 1.88006 A11 1.90914 0.00002 0.00003 0.00038 0.00041 1.90955 A12 1.89096 0.00000 0.00007 -0.00014 -0.00007 1.89089 A13 1.90899 0.00006 0.00008 0.00036 0.00044 1.90943 A14 1.89066 0.00003 -0.00011 0.00030 0.00019 1.89085 A15 1.94368 -0.00007 0.00015 -0.00044 -0.00029 1.94338 A16 1.88004 -0.00002 -0.00021 0.00022 0.00001 1.88005 A17 1.91947 0.00000 0.00016 -0.00024 -0.00008 1.91940 A18 1.91967 0.00000 -0.00008 -0.00017 -0.00025 1.91942 A19 2.01596 0.00001 -0.00020 0.00025 0.00005 2.01601 A20 2.17858 -0.00005 0.00023 -0.00051 -0.00028 2.17830 A21 2.08851 0.00004 -0.00003 0.00026 0.00023 2.08874 A22 2.12635 -0.00002 0.00009 -0.00019 -0.00009 2.12625 A23 2.12694 0.00000 0.00010 -0.00010 0.00000 2.12693 A24 2.02990 0.00001 -0.00019 0.00028 0.00009 2.02999 D1 3.14022 0.00007 0.00073 0.00127 0.00200 -3.14097 D2 0.01732 0.00008 0.00079 0.00178 0.00258 0.01990 D3 -0.00340 0.00001 0.00025 -0.00017 0.00008 -0.00331 D4 -3.12630 0.00001 0.00032 0.00034 0.00066 -3.12563 D5 -0.11662 -0.00003 -0.00178 -0.00044 -0.00223 -0.11885 D6 -2.18465 0.00001 -0.00186 0.00012 -0.00175 -2.18640 D7 2.00217 0.00001 -0.00185 0.00043 -0.00142 2.00074 D8 3.04297 -0.00003 -0.00172 0.00005 -0.00167 3.04130 D9 0.97494 0.00001 -0.00180 0.00061 -0.00119 0.97375 D10 -1.12143 0.00001 -0.00179 0.00092 -0.00087 -1.12230 D11 1.01718 -0.00001 -0.00075 -0.00021 -0.00095 1.01622 D12 -1.02751 -0.00004 -0.00047 -0.00084 -0.00131 -1.02882 D13 -3.14077 -0.00002 -0.00039 -0.00056 -0.00094 3.14148 D14 -3.14132 0.00002 -0.00075 0.00041 -0.00034 3.14152 D15 1.09718 -0.00001 -0.00047 -0.00022 -0.00070 1.09648 D16 -1.01608 0.00001 -0.00039 0.00006 -0.00033 -1.01641 D17 -1.09624 0.00003 -0.00078 0.00050 -0.00027 -1.09651 D18 -3.14092 0.00000 -0.00050 -0.00013 -0.00063 -3.14156 D19 1.02900 0.00002 -0.00042 0.00016 -0.00026 1.02874 D20 1.12420 -0.00001 -0.00085 -0.00154 -0.00239 1.12181 D21 -1.99906 -0.00002 -0.00120 -0.00125 -0.00246 -2.00152 D22 -3.03984 0.00001 -0.00054 -0.00154 -0.00208 -3.04191 D23 0.12008 0.00001 -0.00089 -0.00125 -0.00215 0.11794 D24 -0.97201 -0.00001 -0.00075 -0.00151 -0.00227 -0.97428 D25 2.18791 -0.00002 -0.00111 -0.00123 -0.00234 2.18557 D26 -0.01825 -0.00004 0.00004 -0.00133 -0.00129 -0.01954 D27 3.12583 0.00000 0.00035 -0.00033 0.00002 3.12585 D28 -3.14081 -0.00005 -0.00032 -0.00103 -0.00136 3.14102 D29 0.00328 0.00000 -0.00002 -0.00003 -0.00005 0.00323 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007112 0.001800 NO RMS Displacement 0.001572 0.001200 NO Predicted change in Energy=-4.721361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110278 -1.203540 -1.127874 2 1 0 -3.665659 -1.583361 -2.029512 3 1 0 -5.182935 -1.173982 -1.102256 4 6 0 -3.379574 -0.801039 -0.109870 5 1 0 -3.861523 -0.426891 0.777558 6 6 0 -1.870950 -0.795027 -0.081650 7 1 0 -1.481809 -1.280093 -0.970457 8 1 0 -1.514124 -1.349722 0.780529 9 6 0 -1.312894 0.651739 0.002957 10 1 0 -1.702159 1.136721 0.891763 11 1 0 -1.669778 1.206420 -0.859232 12 6 0 0.195663 0.657765 0.031340 13 1 0 0.677721 0.283150 -0.855841 14 6 0 0.926337 1.061079 1.049063 15 1 0 0.481685 1.441347 1.950491 16 1 0 1.998999 1.031643 1.023423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074662 0.000000 3 H 1.073370 1.824698 0.000000 4 C 1.316157 2.092581 2.091896 0.000000 5 H 2.072616 3.042273 2.416190 1.076935 0.000000 6 C 2.505206 2.763442 3.486329 1.508900 2.199124 7 H 2.634291 2.445970 3.704992 2.138134 3.073524 8 H 3.225428 3.546831 4.127461 2.138636 2.522282 9 C 3.542061 3.829112 4.419499 2.528727 2.873841 10 H 3.918519 4.448373 4.629391 2.751709 2.668478 11 H 3.440365 3.624358 4.250605 2.741321 3.185990 12 C 4.832118 4.917272 5.793933 3.863984 4.265452 13 H 5.020874 4.870966 6.044108 4.265393 4.876154 14 C 5.935912 6.128386 6.851779 4.832337 5.021093 15 H 6.128449 6.495363 6.946015 4.917591 4.871298 16 H 6.851816 6.946006 7.807910 5.794146 6.044294 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.085525 1.752668 0.000000 9 C 1.552970 2.169802 2.156608 0.000000 10 H 2.169718 3.058989 2.496023 1.084764 0.000000 11 H 2.156593 2.496088 3.040873 1.085545 1.752682 12 C 2.528688 2.751873 2.741288 1.508836 2.138097 13 H 2.873597 2.668414 3.185618 2.199076 3.073521 14 C 3.542380 3.919020 3.440920 2.505205 2.634285 15 H 3.829603 4.448987 3.625208 2.763491 2.445992 16 H 4.419775 4.629871 4.251110 3.486303 3.704990 11 12 13 14 15 11 H 0.000000 12 C 2.138695 0.000000 13 H 2.522537 1.076943 0.000000 14 C 3.225295 1.316171 2.072593 0.000000 15 H 3.546622 2.092594 3.042260 1.074659 0.000000 16 H 4.127331 2.091897 2.416123 1.073372 1.824707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956163 -0.218899 -0.146887 2 1 0 -2.974931 -1.293373 -0.154066 3 1 0 -3.872752 0.274672 -0.408375 4 6 0 -1.870249 0.454187 0.169365 5 1 0 -1.890324 1.530929 0.165884 6 6 0 -0.543966 -0.169839 0.527618 7 1 0 -0.649481 -1.246829 0.602826 8 1 0 -0.210107 0.197634 1.492950 9 6 0 0.543898 0.169704 -0.527361 10 1 0 0.649271 1.246717 -0.602527 11 1 0 0.209979 -0.197758 -1.492700 12 6 0 1.870174 -0.454152 -0.169057 13 1 0 1.890228 -1.530901 -0.165037 14 6 0 2.956307 0.218998 0.146364 15 1 0 2.975166 1.293471 0.153056 16 1 0 3.872942 -0.274550 0.407740 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9027592 1.3638948 1.3466774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0942539958 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535257 A.U. after 9 cycles Convg = 0.1809D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006865 -0.000046821 0.000031140 2 1 -0.000000058 0.000029519 -0.000003121 3 1 -0.000006157 -0.000000904 -0.000003254 4 6 0.000011751 0.000046083 -0.000059024 5 1 0.000002621 -0.000001438 -0.000002141 6 6 -0.000016660 0.000007844 0.000039496 7 1 0.000002112 0.000007134 0.000000873 8 1 0.000029322 -0.000012709 0.000010235 9 6 -0.000034551 -0.000028099 -0.000025348 10 1 0.000003480 0.000000889 -0.000006231 11 1 -0.000010459 0.000008374 -0.000001848 12 6 0.000036063 -0.000012212 0.000045318 13 1 -0.000007029 -0.000000003 0.000004317 14 6 -0.000007743 0.000024198 -0.000037998 15 1 -0.000000072 -0.000021190 0.000002173 16 1 0.000004245 -0.000000663 0.000005414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059024 RMS 0.000021410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033291 RMS 0.000011090 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 3 4 5 6 7 DE= -3.28D-07 DEPred=-4.72D-07 R= 6.96D-01 Trust test= 6.96D-01 RLast= 8.19D-03 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00240 0.00244 0.01261 0.01822 Eigenvalues --- 0.02651 0.02681 0.03114 0.04051 0.04294 Eigenvalues --- 0.04637 0.05299 0.05389 0.08920 0.09207 Eigenvalues --- 0.12621 0.12883 0.14846 0.15886 0.15989 Eigenvalues --- 0.16000 0.16021 0.16090 0.20279 0.20869 Eigenvalues --- 0.22021 0.23278 0.28038 0.28130 0.29244 Eigenvalues --- 0.37022 0.37088 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37295 0.37685 Eigenvalues --- 0.54026 0.62187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.30559963D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78601 0.21356 0.00344 -0.00457 0.00156 Iteration 1 RMS(Cart)= 0.00025955 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03082 -0.00001 0.00000 -0.00002 -0.00002 2.03080 R2 2.02838 0.00001 0.00001 0.00001 0.00001 2.02839 R3 2.48718 -0.00001 0.00003 -0.00006 -0.00003 2.48715 R4 2.03511 0.00000 -0.00001 0.00001 0.00000 2.03511 R5 2.85141 0.00000 0.00007 -0.00011 -0.00004 2.85137 R6 2.04989 0.00000 -0.00003 0.00003 0.00000 2.04989 R7 2.05134 0.00002 0.00000 0.00005 0.00005 2.05140 R8 2.93469 -0.00003 0.00002 -0.00011 -0.00008 2.93460 R9 2.04991 -0.00001 -0.00001 0.00000 -0.00001 2.04990 R10 2.05138 0.00001 0.00002 -0.00001 0.00001 2.05139 R11 2.85129 0.00003 0.00000 0.00007 0.00007 2.85135 R12 2.03513 -0.00001 0.00001 -0.00002 -0.00002 2.03511 R13 2.48720 -0.00002 0.00001 -0.00006 -0.00005 2.48715 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00001 2.03080 R15 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A1 2.02997 0.00000 -0.00002 0.00002 0.00000 2.02998 A2 2.12625 -0.00001 -0.00001 -0.00002 -0.00003 2.12622 A3 2.12696 0.00001 0.00003 0.00000 0.00003 2.12698 A4 2.08881 -0.00001 -0.00003 0.00000 -0.00003 2.08878 A5 2.17823 0.00002 0.00003 0.00006 0.00010 2.17833 A6 2.01600 -0.00001 0.00000 -0.00006 -0.00006 2.01595 A7 1.91938 0.00000 -0.00004 0.00001 -0.00003 1.91934 A8 1.91928 0.00002 0.00015 0.00001 0.00016 1.91944 A9 1.94337 -0.00001 -0.00007 0.00005 -0.00002 1.94335 A10 1.88006 0.00000 0.00003 -0.00008 -0.00005 1.88001 A11 1.90955 0.00000 -0.00009 0.00001 -0.00008 1.90948 A12 1.89089 0.00000 0.00001 0.00000 0.00002 1.89091 A13 1.90943 0.00000 -0.00010 0.00012 0.00002 1.90945 A14 1.89085 0.00000 -0.00004 0.00009 0.00005 1.89090 A15 1.94338 -0.00001 0.00005 -0.00009 -0.00003 1.94335 A16 1.88005 0.00000 0.00001 -0.00006 -0.00005 1.88000 A17 1.91940 0.00000 0.00000 -0.00003 -0.00004 1.91936 A18 1.91942 0.00001 0.00007 -0.00002 0.00005 1.91946 A19 2.01601 -0.00001 0.00000 -0.00005 -0.00005 2.01596 A20 2.17830 0.00001 0.00005 -0.00001 0.00004 2.17834 A21 2.08874 0.00000 -0.00005 0.00006 0.00001 2.08874 A22 2.12625 -0.00001 0.00001 -0.00004 -0.00003 2.12622 A23 2.12693 0.00001 -0.00001 0.00005 0.00005 2.12698 A24 2.02999 0.00000 0.00000 -0.00001 -0.00001 2.02998 D1 -3.14097 -0.00002 -0.00033 0.00002 -0.00032 -3.14128 D2 0.01990 -0.00003 -0.00061 -0.00026 -0.00087 0.01903 D3 -0.00331 0.00001 -0.00001 0.00035 0.00034 -0.00298 D4 -3.12563 -0.00001 -0.00028 0.00007 -0.00022 -3.12585 D5 -0.11885 0.00001 0.00042 0.00013 0.00054 -0.11830 D6 -2.18640 0.00000 0.00031 0.00022 0.00053 -2.18587 D7 2.00074 0.00000 0.00024 0.00017 0.00041 2.00115 D8 3.04130 0.00000 0.00015 -0.00014 0.00001 3.04131 D9 0.97375 -0.00001 0.00005 -0.00005 -0.00001 0.97374 D10 -1.12230 -0.00001 -0.00003 -0.00010 -0.00012 -1.12242 D11 1.01622 0.00001 0.00025 -0.00014 0.00011 1.01633 D12 -1.02882 0.00001 0.00031 -0.00018 0.00013 -1.02869 D13 3.14148 0.00000 0.00022 -0.00016 0.00006 3.14154 D14 3.14152 0.00000 0.00010 -0.00009 0.00001 3.14153 D15 1.09648 0.00000 0.00016 -0.00013 0.00002 1.09651 D16 -1.01641 0.00000 0.00007 -0.00011 -0.00005 -1.01645 D17 -1.09651 -0.00001 0.00009 -0.00018 -0.00009 -1.09660 D18 -3.14156 -0.00001 0.00015 -0.00022 -0.00007 3.14156 D19 1.02874 -0.00001 0.00006 -0.00020 -0.00014 1.02860 D20 1.12181 0.00000 0.00057 -0.00017 0.00040 1.12222 D21 -2.00152 0.00000 0.00048 -0.00022 0.00026 -2.00126 D22 -3.04191 0.00000 0.00048 -0.00010 0.00039 -3.04153 D23 0.11794 0.00000 0.00039 -0.00015 0.00024 0.11818 D24 -0.97428 0.00000 0.00054 -0.00020 0.00033 -0.97395 D25 2.18557 0.00000 0.00044 -0.00025 0.00019 2.18576 D26 -0.01954 0.00002 0.00031 0.00018 0.00049 -0.01905 D27 3.12585 0.00000 0.00010 -0.00014 -0.00004 3.12581 D28 3.14102 0.00002 0.00021 0.00013 0.00034 3.14136 D29 0.00323 0.00000 0.00000 -0.00019 -0.00019 0.00304 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-4.357928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.825 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8656 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6799 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8034 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5083 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9722 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9665 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3468 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7196 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4093 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3399 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4022 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3376 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3477 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7188 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9733 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9744 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5087 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8073 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6759 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8253 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8643 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.31 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9641 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1402 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0856 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.8094 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2715 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6341 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2537 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.7915 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3028 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2252 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9471 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9933 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9961 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8238 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2358 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8255 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0022 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9426 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2752 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6786 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2888 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7574 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8221 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2242 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1197 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0982 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9672 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110278 -1.203540 -1.127874 2 1 0 -3.665659 -1.583361 -2.029512 3 1 0 -5.182935 -1.173982 -1.102256 4 6 0 -3.379574 -0.801039 -0.109870 5 1 0 -3.861523 -0.426891 0.777558 6 6 0 -1.870950 -0.795027 -0.081650 7 1 0 -1.481809 -1.280093 -0.970457 8 1 0 -1.514124 -1.349722 0.780529 9 6 0 -1.312894 0.651739 0.002957 10 1 0 -1.702159 1.136721 0.891763 11 1 0 -1.669778 1.206420 -0.859232 12 6 0 0.195663 0.657765 0.031340 13 1 0 0.677721 0.283150 -0.855841 14 6 0 0.926337 1.061079 1.049063 15 1 0 0.481685 1.441347 1.950491 16 1 0 1.998999 1.031643 1.023423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074662 0.000000 3 H 1.073370 1.824698 0.000000 4 C 1.316157 2.092581 2.091896 0.000000 5 H 2.072616 3.042273 2.416190 1.076935 0.000000 6 C 2.505206 2.763442 3.486329 1.508900 2.199124 7 H 2.634291 2.445970 3.704992 2.138134 3.073524 8 H 3.225428 3.546831 4.127461 2.138636 2.522282 9 C 3.542061 3.829112 4.419499 2.528727 2.873841 10 H 3.918519 4.448373 4.629391 2.751709 2.668478 11 H 3.440365 3.624358 4.250605 2.741321 3.185990 12 C 4.832118 4.917272 5.793933 3.863984 4.265452 13 H 5.020874 4.870966 6.044108 4.265393 4.876154 14 C 5.935912 6.128386 6.851779 4.832337 5.021093 15 H 6.128449 6.495363 6.946015 4.917591 4.871298 16 H 6.851816 6.946006 7.807910 5.794146 6.044294 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.085525 1.752668 0.000000 9 C 1.552970 2.169802 2.156608 0.000000 10 H 2.169718 3.058989 2.496023 1.084764 0.000000 11 H 2.156593 2.496088 3.040873 1.085545 1.752682 12 C 2.528688 2.751873 2.741288 1.508836 2.138097 13 H 2.873597 2.668414 3.185618 2.199076 3.073521 14 C 3.542380 3.919020 3.440920 2.505205 2.634285 15 H 3.829603 4.448987 3.625208 2.763491 2.445992 16 H 4.419775 4.629871 4.251110 3.486303 3.704990 11 12 13 14 15 11 H 0.000000 12 C 2.138695 0.000000 13 H 2.522537 1.076943 0.000000 14 C 3.225295 1.316171 2.072593 0.000000 15 H 3.546622 2.092594 3.042260 1.074659 0.000000 16 H 4.127331 2.091897 2.416123 1.073372 1.824707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956163 -0.218899 -0.146887 2 1 0 -2.974931 -1.293373 -0.154066 3 1 0 -3.872752 0.274672 -0.408375 4 6 0 -1.870249 0.454187 0.169365 5 1 0 -1.890324 1.530929 0.165884 6 6 0 -0.543966 -0.169839 0.527618 7 1 0 -0.649481 -1.246829 0.602826 8 1 0 -0.210107 0.197634 1.492950 9 6 0 0.543898 0.169704 -0.527361 10 1 0 0.649271 1.246717 -0.602527 11 1 0 0.209979 -0.197758 -1.492700 12 6 0 1.870174 -0.454152 -0.169057 13 1 0 1.890228 -1.530901 -0.165037 14 6 0 2.956307 0.218998 0.146364 15 1 0 2.975166 1.293471 0.153056 16 1 0 3.872942 -0.274550 0.407740 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9027592 1.3638948 1.3466774 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97641 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52794 -0.49670 -0.48258 Alpha occ. eigenvalues -- -0.46367 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34213 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43783 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60381 0.60432 0.85536 0.90362 0.92872 Alpha virt. eigenvalues -- 0.94062 0.98694 0.99995 1.01559 1.01847 Alpha virt. eigenvalues -- 1.09461 1.10507 1.11892 1.12369 1.12452 Alpha virt. eigenvalues -- 1.19319 1.21504 1.27303 1.30311 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36849 1.39495 1.39599 1.42239 Alpha virt. eigenvalues -- 1.43026 1.46180 1.62116 1.66279 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81100 1.98568 2.16363 2.22781 Alpha virt. eigenvalues -- 2.52942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195577 0.399802 0.396008 0.544552 -0.040978 -0.080116 2 H 0.399802 0.469528 -0.021669 -0.054799 0.002309 -0.001950 3 H 0.396008 -0.021669 0.466158 -0.051142 -0.002115 0.002628 4 C 0.544552 -0.054799 -0.051142 5.268855 0.398244 0.273842 5 H -0.040978 0.002309 -0.002115 0.398244 0.459289 -0.040142 6 C -0.080116 -0.001950 0.002628 0.273842 -0.040142 5.462887 7 H 0.001783 0.002262 0.000055 -0.049619 0.002210 0.391655 8 H 0.000954 0.000058 -0.000059 -0.045529 -0.000554 0.382636 9 C 0.000758 0.000056 -0.000070 -0.082155 -0.000137 0.234653 10 H 0.000182 0.000003 0.000000 -0.000103 0.001403 -0.043496 11 H 0.000920 0.000062 -0.000010 0.000961 0.000209 -0.049129 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082159 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000140 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001783 0.000954 0.000758 0.000182 0.000920 -0.000055 2 H 0.002262 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049619 -0.045529 -0.082155 -0.000103 0.000961 0.004458 5 H 0.002210 -0.000554 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391655 0.382636 0.234653 -0.043496 -0.049129 -0.082159 7 H 0.499246 -0.022573 -0.043485 0.002812 -0.001044 -0.000103 8 H -0.022573 0.501013 -0.049126 -0.001044 0.003368 0.000962 9 C -0.043485 -0.049126 5.462896 0.391657 0.382639 0.273805 10 H 0.002812 -0.001044 0.391657 0.499253 -0.022569 -0.049627 11 H -0.001044 0.003368 0.382639 -0.022569 0.500994 -0.045521 12 C -0.000103 0.000962 0.273805 -0.049627 -0.045521 5.268858 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000551 0.398242 14 C 0.000182 0.000918 -0.080099 0.001784 0.000950 0.544573 15 H 0.000003 0.000061 -0.001948 0.002262 0.000058 -0.054798 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051144 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000140 0.000761 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000061 -0.000010 9 C -0.040147 -0.080099 -0.001948 0.002628 10 H 0.002211 0.001784 0.002262 0.000055 11 H -0.000551 0.000950 0.000058 -0.000059 12 C 0.398242 0.544573 -0.054798 -0.051144 13 H 0.459299 -0.040980 0.002309 -0.002115 14 C -0.040980 5.195558 0.399799 0.396010 15 H 0.002309 0.399799 0.469526 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466156 Mulliken atomic charges: 1 1 C -0.419390 2 H 0.204340 3 H 0.210215 4 C -0.207477 5 H 0.220294 6 C -0.451918 7 H 0.215212 8 H 0.228716 9 C -0.451925 10 H 0.215217 11 H 0.228725 12 C -0.207456 13 H 0.220291 14 C -0.419401 15 H 0.204341 16 H 0.210216 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004835 4 C 0.012817 6 C -0.007990 9 C -0.007982 12 C 0.012835 14 C -0.004844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1939 ZZ= -42.0930 XY= 0.0379 XZ= 1.6266 YZ= 0.2373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1625 YY= 2.8683 ZZ= -3.0308 XY= 0.0379 XZ= 1.6266 YZ= 0.2373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= 0.0004 ZZZ= 0.0007 XYY= -0.0003 XXY= 0.0017 XXZ= -0.0048 XZZ= -0.0023 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1254 YYYY= -93.2281 ZZZZ= -87.8342 XXXY= -3.8905 XXXZ= 36.2274 YYYX= 1.7142 YYYZ= 0.1227 ZZZX= 1.0233 ZZZY= 1.3284 XXYY= -183.1949 XXZZ= -217.8852 YYZZ= -33.4098 XXYZ= -1.2466 YYXZ= 0.6151 ZZXY= 0.2021 N-N= 2.130942539958D+02 E-N=-9.643633987765D+02 KE= 2.312827413021D+02 1|1|UNPC-CHWS-280|FOpt|RHF|3-21G|C6H10|HL3010|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-4.1102776497,-1.2 035399844,-1.1278744776|H,-3.6656585488,-1.5833609374,-2.0295115135|H, -5.1829349981,-1.173981521,-1.1022557397|C,-3.37957398,-0.8010392479,- 0.1098697168|H,-3.8615230947,-0.4268909739,0.7775579289|C,-1.870949841 3,-0.7950271085,-0.0816502462|H,-1.4818085093,-1.2800934407,-0.9704569 636|H,-1.5141242934,-1.3497222143,0.7805288247|C,-1.3128937107,0.65173 88465,0.0029568489|H,-1.7021593832,1.1367209893,0.8917633877|H,-1.6697 784432,1.206420071,-0.8592323766|C,0.1956631764,0.657765126,0.03134034 03|H,0.677720597,0.283149835,-0.8558405505|C,0.9263373592,1.061079346, 1.0490626186|H,0.4816849985,1.4413473823,1.9504908727|H,1.9989990214,1 .0316430919,1.0234227029||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 925353|RMSD=1.809e-009|RMSF=2.141e-005|Dipole=-0.0000159,0.0000041,0.0 000092|Quadrupole=0.798916,-2.2457404,1.4468244,-0.5376505,-0.3843238, 1.4107349|PG=C01 [X(C6H10)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 15:11:30 2012.