Entering Link 1 = C:\G09W\l1.exe PID= 4100. 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=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\HexadieneOpt.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 -5.27919 0.58194 -0.59941 H -5.91425 0.47351 0.2549 H -5.6095 0.2409 -1.55831 C -4.0565 1.1512 -0.46694 H -3.72619 1.49223 0.49196 C -3.14249 1.30725 -1.69651 H -3.33302 2.25008 -2.16519 H -3.34049 0.5174 -2.39065 C -1.66929 1.24311 -1.25247 H -1.47129 2.03295 -0.55832 H -1.47877 0.30027 -0.78378 C -0.75528 1.39916 -2.48203 H -0.43379 2.37226 -2.78962 C -0.35814 0.304 -3.17448 H -0.67963 -0.6691 -2.86689 H 0.27692 0.41243 -4.02879 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -5.279191 0.581937 -0.599411 2 1 0 -5.914251 0.473513 0.254898 3 1 0 -5.609505 0.240901 -1.558310 4 6 0 -4.056503 1.151195 -0.466942 5 1 0 -3.726188 1.492229 0.491957 6 6 0 -3.142492 1.307245 -1.696508 7 1 0 -3.333017 2.250079 -2.165193 8 1 0 -3.340494 0.517399 -2.390654 9 6 0 -1.669294 1.243108 -1.252467 10 1 0 -1.471292 2.032954 -0.558321 11 1 0 -1.478769 0.300275 -0.783782 12 6 0 -0.755282 1.399158 -2.482033 13 1 0 -0.433787 2.372262 -2.789618 14 6 0 -0.358140 0.304004 -3.174480 15 1 0 -0.679635 -0.669100 -2.866894 16 1 0 0.276921 0.412429 -4.028788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096369 2.148263 2.790944 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077158 2.514809 2.708485 10 H 4.075197 4.778395 4.619116 2.732978 2.545589 11 H 3.815302 4.558768 4.203141 2.732978 2.845902 12 C 4.967682 5.912915 5.075263 3.875582 4.204707 13 H 5.610723 6.550558 5.731219 4.473243 4.731078 14 C 5.561023 6.531442 5.494800 4.661157 5.118436 15 H 5.278493 6.200996 5.181130 4.525095 5.023417 16 H 6.531442 7.528898 6.386133 5.657834 6.134166 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 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 2.483995 14 C 3.308098 3.695370 3.091012 2.509019 3.327561 15 H 3.367701 4.006797 2.952076 2.691159 3.641061 16 H 4.234692 4.458878 3.972429 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 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 -2.890595 0.541812 -0.052489 2 1 0 -3.847789 0.282527 -0.454301 3 1 0 -2.740371 1.502279 0.394542 4 6 0 -1.868534 -0.346263 -0.109764 5 1 0 -2.018758 -1.306729 -0.556797 6 6 0 -0.490892 0.026913 0.468545 7 1 0 -0.446555 -0.260605 1.498238 8 1 0 -0.344057 1.083621 0.386656 9 6 0 0.611606 -0.706972 -0.317274 10 1 0 0.464771 -1.763681 -0.235385 11 1 0 0.567269 -0.419454 -1.346967 12 6 0 1.989248 -0.333796 0.261035 13 1 0 2.413487 -0.917038 1.051446 14 6 0 2.664257 0.733299 -0.231143 15 1 0 2.240018 1.316540 -1.021555 16 1 0 3.621451 0.992582 0.170668 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841499 1.4586865 1.3853682 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 212.7185230825 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) = -231.681659109 A.U. after 12 cycles Convg = 0.3926D-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 -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214032 0.393769 0.400202 0.538818 -0.038811 -0.083557 2 H 0.393769 0.465504 -0.018981 -0.051075 -0.001310 0.002622 3 H 0.400202 -0.018981 0.462621 -0.054072 0.001982 -0.001490 4 C 0.538818 -0.051075 -0.054072 5.296269 0.397852 0.265628 5 H -0.038811 -0.001310 0.001982 0.397852 0.447372 -0.032535 6 C -0.083557 0.002622 -0.001490 0.265628 -0.032535 5.460598 7 H -0.001319 -0.000060 0.000265 -0.046733 0.001131 0.384160 8 H -0.000200 0.000064 0.001569 -0.044287 0.001706 0.389826 9 C 0.002976 -0.000072 0.000020 -0.080282 -0.002087 0.232141 10 H 0.000056 0.000001 0.000001 -0.000935 0.001786 -0.047203 11 H 0.000154 -0.000003 0.000008 0.000229 0.000551 -0.045451 12 C -0.000083 0.000000 -0.000001 0.005152 -0.000005 -0.089877 13 H 0.000000 0.000000 0.000000 -0.000039 0.000000 0.001058 14 C -0.000001 0.000000 0.000000 -0.000016 0.000000 -0.000113 15 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000276 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.001319 -0.000200 0.002976 0.000056 0.000154 -0.000083 2 H -0.000060 0.000064 -0.000072 0.000001 -0.000003 0.000000 3 H 0.000265 0.001569 0.000020 0.000001 0.000008 -0.000001 4 C -0.046733 -0.044287 -0.080282 -0.000935 0.000229 0.005152 5 H 0.001131 0.001706 -0.002087 0.001786 0.000551 -0.000005 6 C 0.384160 0.389826 0.232141 -0.047203 -0.045451 -0.089877 7 H 0.496566 -0.021206 -0.047074 -0.001351 0.003128 0.000069 8 H -0.021206 0.478562 -0.043245 0.003102 -0.001105 -0.000557 9 C -0.047074 -0.043245 5.457923 0.387316 0.392051 0.283508 10 H -0.001351 0.003102 0.387316 0.502607 -0.022526 -0.042491 11 H 0.003128 -0.001105 0.392051 -0.022526 0.480946 -0.043122 12 C 0.000069 -0.000557 0.283508 -0.042491 -0.043122 5.291941 13 H 0.000381 0.000080 -0.030872 -0.001246 0.001566 0.399552 14 C 0.000352 0.002509 -0.091023 0.002642 -0.000174 0.527474 15 H 0.000004 0.000353 -0.001889 0.000056 0.001504 -0.054204 16 H -0.000002 -0.000016 0.002508 -0.000053 0.000046 -0.050365 13 14 15 16 1 C 0.000000 -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 -0.000039 -0.000016 -0.000009 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.001058 -0.000113 0.000276 -0.000052 7 H 0.000381 0.000352 0.000004 -0.000002 8 H 0.000080 0.002509 0.000353 -0.000016 9 C -0.030872 -0.091023 -0.001889 0.002508 10 H -0.001246 0.002642 0.000056 -0.000053 11 H 0.001566 -0.000174 0.001504 0.000046 12 C 0.399552 0.527474 -0.054204 -0.050365 13 H 0.444393 -0.039437 0.001972 -0.001320 14 C -0.039437 5.223814 0.400233 0.394131 15 H 0.001972 0.400233 0.462560 -0.018842 16 H -0.001320 0.394131 -0.018842 0.462772 Mulliken atomic charges: 1 1 C -0.426037 2 H 0.209543 3 H 0.207875 4 C -0.226500 5 H 0.222369 6 C -0.436031 7 H 0.231689 8 H 0.232845 9 C -0.461900 10 H 0.218239 11 H 0.232199 12 C -0.226991 13 H 0.223911 14 C -0.420391 15 H 0.207986 16 H 0.211194 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008619 4 C -0.004132 6 C 0.028503 9 C -0.011462 12 C -0.003080 14 C -0.001211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5689 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5216 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1106 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2876 XXXZ= 38.3795 YYYX= -1.4517 YYYZ= 0.2449 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0820 YYZZ= -37.0766 XXYZ= 0.2745 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185230825D+02 E-N=-9.635235410311D+02 KE= 2.311249775399D+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 0.047513761 0.022925158 0.013556398 2 1 -0.005221182 -0.002163315 -0.001435282 3 1 -0.004554131 -0.002569047 0.000101586 4 6 -0.047114660 -0.024550081 -0.028320349 5 1 0.003724866 0.002988825 0.000949050 6 6 -0.000448822 0.000107320 0.034732427 7 1 -0.001656751 0.009137940 -0.006161598 8 1 -0.002267550 -0.004544320 -0.006578505 9 6 0.008173338 0.009531038 -0.030786511 10 1 0.001603998 0.006133659 0.008735851 11 1 0.002276554 -0.007267441 0.004964949 12 6 0.009160180 -0.052584515 -0.008555727 13 1 -0.001863456 0.004003945 0.001105362 14 6 -0.012186635 0.048066074 0.022821336 15 1 0.002641148 -0.004172240 -0.002106749 16 1 0.000219342 -0.005042999 -0.003022238 ------------------------------------------------------------------- Cartesian Forces: Max 0.052584515 RMS 0.017892631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168876 RMS 0.008919750 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41967294D-02 EMin= 2.36824054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276581 RMS(Int)= 0.00149455 Iteration 2 RMS(Cart)= 0.00205174 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R2 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R3 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R4 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R5 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R6 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R7 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R8 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R9 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R10 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R11 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R12 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R13 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R14 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R15 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 A1 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 A2 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A3 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A4 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A5 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A6 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A7 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A8 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A9 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A10 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A11 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A12 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A13 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A14 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A15 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A16 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A17 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A18 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A19 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A20 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A21 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A22 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A23 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A24 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 D1 0.00000 0.00030 0.00000 0.00681 0.00678 0.00678 D2 -3.14159 0.00039 0.00000 0.01023 0.01026 -3.13134 D3 -3.14159 0.00040 0.00000 0.00921 0.00919 -3.13240 D4 0.00000 0.00049 0.00000 0.01264 0.01266 0.01267 D5 1.57080 -0.00089 0.00000 0.02739 0.02737 1.59816 D6 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D7 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D8 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D9 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D10 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D11 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D12 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D13 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D14 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D15 -3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D16 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D17 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D18 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D19 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D20 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D21 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D22 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D23 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D24 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D25 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D26 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D27 -3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D28 3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13326 D29 0.00000 -0.00059 0.00000 -0.00807 -0.00785 -0.00785 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.204978 0.001800 NO RMS Displacement 0.052516 0.001200 NO Predicted change in Energy=-7.623852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.289108 0.599562 -0.571549 2 1 0 -5.926644 0.525462 0.288294 3 1 0 -5.651786 0.198873 -1.498411 4 6 0 -4.102261 1.158895 -0.496323 5 1 0 -3.760498 1.544323 0.446127 6 6 0 -3.157373 1.305031 -1.684567 7 1 0 -3.332804 2.262417 -2.164285 8 1 0 -3.371211 0.522976 -2.399583 9 6 0 -1.662757 1.210519 -1.271362 10 1 0 -1.449892 1.994790 -0.553410 11 1 0 -1.477297 0.255115 -0.797884 12 6 0 -0.742143 1.354846 -2.474331 13 1 0 -0.465446 2.350632 -2.765641 14 6 0 -0.313723 0.331133 -3.177803 15 1 0 -0.571165 -0.673419 -2.901167 16 1 0 0.303188 0.468436 -4.044654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072974 0.000000 3 H 1.072921 1.836987 0.000000 4 C 1.314199 2.084523 2.080109 0.000000 5 H 2.065160 2.398995 3.027943 1.074043 0.000000 6 C 2.506150 3.488376 2.735020 1.525154 2.227303 7 H 3.021427 3.969907 3.174788 2.142877 2.740955 8 H 2.650642 3.708764 2.473495 2.135703 3.048404 9 C 3.743452 4.591575 4.121569 2.560182 2.731614 10 H 4.084919 4.786303 4.666289 2.781553 2.557517 11 H 3.834028 4.587979 4.233233 2.792524 2.902176 12 C 4.986574 5.932876 5.137440 3.904011 4.204217 13 H 5.581039 6.517856 5.756220 4.449322 4.671505 14 C 5.623084 6.599733 5.597568 4.714716 5.146354 15 H 5.413555 6.347529 5.342408 4.648579 5.127826 16 H 6.584332 7.588708 6.482109 5.698716 6.151276 6 7 8 9 10 6 C 0.000000 7 H 1.085124 0.000000 8 H 1.081011 1.755703 0.000000 9 C 1.553560 2.166301 2.159725 0.000000 10 H 2.161198 2.492368 3.044020 1.084365 0.000000 11 H 2.170527 3.056014 2.494815 1.082300 1.756982 12 C 2.541563 2.762488 2.758549 1.521674 2.144848 13 H 3.083581 2.931067 3.452216 2.228515 2.447391 14 C 3.356274 3.724504 3.160801 2.495542 3.308485 15 H 3.476039 4.097411 3.085968 2.719753 3.661074 16 H 4.271461 4.469294 4.026219 3.479479 4.194262 11 12 13 14 15 11 H 0.000000 12 C 2.135494 0.000000 13 H 3.047475 1.073784 0.000000 14 C 2.650226 1.313928 2.066706 0.000000 15 H 2.471245 2.079731 3.028932 1.073279 0.000000 16 H 3.709064 2.084312 2.401944 1.072782 1.837360 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 -2.910843 0.516230 -0.071168 2 1 0 -3.870873 0.231070 -0.456263 3 1 0 -2.805111 1.508813 0.322226 4 6 0 -1.895134 -0.317649 -0.081298 5 1 0 -2.026471 -1.302650 -0.488842 6 6 0 -0.512049 0.024743 0.462702 7 1 0 -0.456148 -0.269052 1.505800 8 1 0 -0.367917 1.094452 0.403272 9 6 0 0.627793 -0.678454 -0.324588 10 1 0 0.481432 -1.751245 -0.265060 11 1 0 0.583648 -0.385407 -1.365525 12 6 0 1.996066 -0.317200 0.234712 13 1 0 2.367156 -0.910560 1.049100 14 6 0 2.707760 0.695404 -0.206346 15 1 0 2.360581 1.297727 -1.024027 16 1 0 3.652142 0.948410 0.235234 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416311 1.4293756 1.3651041 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 213.0360061868 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) = -231.689340160 A.U. after 11 cycles Convg = 0.8660D-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 0.001102851 -0.000475021 0.001031321 2 1 -0.001664638 -0.000746336 -0.001228373 3 1 -0.002898732 -0.001432567 0.000273737 4 6 0.004846951 0.000380047 -0.004719382 5 1 0.001624722 0.002435809 0.000647170 6 6 -0.000594875 -0.000880056 0.007565563 7 1 0.000810239 0.000585987 -0.000906256 8 1 -0.000104612 0.000633800 -0.002975632 9 6 0.001809525 0.002573624 -0.004869754 10 1 0.000521912 -0.000691996 0.001518021 11 1 -0.001481495 -0.000691689 0.001706080 12 6 -0.005372775 -0.000282362 0.004082005 13 1 -0.001546747 0.002179842 0.000414070 14 6 0.001179941 0.000867755 -0.000300625 15 1 0.001189534 -0.002078838 -0.001988193 16 1 0.000578199 -0.002377998 -0.000249752 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565563 RMS 0.002306611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005116603 RMS 0.001810478 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616725D-03 EMin= 2.34265070D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123481 RMS(Int)= 0.00299173 Iteration 2 RMS(Cart)= 0.00417542 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R2 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R3 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R4 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R5 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R6 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R7 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R8 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R9 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R10 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R11 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R12 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R13 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R14 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R15 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 A1 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 A2 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A3 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A4 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A5 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A6 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A7 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A8 1.90017 0.00194 -0.00064 0.02048 0.01982 1.91999 A9 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A10 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A11 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A12 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A13 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A14 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A15 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A16 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A17 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A18 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A19 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A20 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A21 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A22 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A23 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A24 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 D1 0.00678 0.00015 0.00042 0.00209 0.00245 0.00924 D2 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D3 -3.13240 0.00004 0.00056 -0.00198 -0.00148 -3.13388 D4 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D5 1.59816 0.00100 0.00168 0.15894 0.16067 1.75884 D6 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D7 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D8 -1.54003 0.00119 0.00189 0.17197 0.17382 -1.36621 D9 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D10 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D11 -1.03342 0.00074 0.00085 0.03020 0.03103 -1.00239 D12 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D13 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D14 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D15 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D16 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99943 D17 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D18 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D19 1.03133 -0.00024 -0.00097 0.00942 0.00846 1.03979 D20 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D21 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D22 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D23 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D24 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D25 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D26 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D27 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 D28 3.13326 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D29 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.279309 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.268277 0.584448 -0.538263 2 1 0 -5.907452 0.539686 0.322821 3 1 0 -5.625494 0.088138 -1.422483 4 6 0 -4.113700 1.213093 -0.512128 5 1 0 -3.788212 1.692127 0.396249 6 6 0 -3.176263 1.345832 -1.693877 7 1 0 -3.290353 2.333209 -2.135442 8 1 0 -3.432516 0.616764 -2.454387 9 6 0 -1.693225 1.149507 -1.291405 10 1 0 -1.443036 1.875491 -0.522711 11 1 0 -1.564996 0.159976 -0.865213 12 6 0 -0.777806 1.326167 -2.481969 13 1 0 -0.571684 2.342769 -2.769309 14 6 0 -0.257999 0.333463 -3.171041 15 1 0 -0.431828 -0.693463 -2.903833 16 1 0 0.371922 0.502383 -4.023556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073319 0.000000 3 H 1.075068 1.824686 0.000000 4 C 1.314887 2.090015 2.092795 0.000000 5 H 2.071439 2.413439 3.042396 1.077295 0.000000 6 C 2.508321 3.489461 2.766620 1.514246 2.205228 7 H 3.085666 4.013601 3.316858 2.137221 2.658630 8 H 2.653789 3.720771 2.480610 2.142893 3.067418 9 C 3.696960 4.553824 4.075098 2.543623 2.744373 10 H 4.037265 4.736065 4.636506 2.751606 2.525463 11 H 3.741840 4.518023 4.099190 2.780219 2.980179 12 C 4.948988 5.899040 5.114227 3.875726 4.180982 13 H 5.488830 6.425169 5.695463 4.349358 4.559621 14 C 5.665457 6.645744 5.650455 4.765501 5.199416 15 H 5.533554 6.474134 5.457056 4.786584 5.277016 16 H 6.630675 7.636945 6.550281 5.740736 6.185215 6 7 8 9 10 6 C 0.000000 7 H 1.087617 0.000000 8 H 1.084242 1.751605 0.000000 9 C 1.549170 2.159714 2.159045 0.000000 10 H 2.157834 2.494592 3.045291 1.086526 0.000000 11 H 2.165437 3.051767 2.494346 1.085013 1.753618 12 C 2.524692 2.728939 2.747999 1.512166 2.140790 13 H 2.989025 2.791601 3.355984 2.205885 2.454548 14 C 3.423911 3.777118 3.266712 2.501766 3.285698 15 H 3.626932 4.233478 3.304969 2.754557 3.645793 16 H 4.327635 4.508786 4.116931 3.485434 4.175574 11 12 13 14 15 11 H 0.000000 12 C 2.143262 0.000000 13 H 3.062162 1.076350 0.000000 14 C 2.656159 1.315477 2.072944 0.000000 15 H 2.483626 2.092027 3.042427 1.075265 0.000000 16 H 3.720756 2.092125 2.418791 1.073367 1.824786 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 -2.900919 0.531053 -0.082129 2 1 0 -3.864392 0.263718 -0.472340 3 1 0 -2.800826 1.533533 0.293086 4 6 0 -1.900189 -0.321653 -0.063185 5 1 0 -2.039261 -1.315302 -0.455469 6 6 0 -0.525775 -0.027083 0.499979 7 1 0 -0.440978 -0.465449 1.491722 8 1 0 -0.389025 1.043486 0.603727 9 6 0 0.607480 -0.592576 -0.392141 10 1 0 0.461632 -1.663713 -0.501379 11 1 0 0.542357 -0.148115 -1.379799 12 6 0 1.965642 -0.318431 0.213569 13 1 0 2.262773 -0.971660 1.015776 14 6 0 2.762527 0.657538 -0.164501 15 1 0 2.503515 1.319912 -0.970955 16 1 0 3.711605 0.830499 0.306086 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736411 1.4172054 1.3646394 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 213.1136097213 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) = -231.691186203 A.U. after 11 cycles Convg = 0.5736D-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 -0.001005968 -0.001767066 0.000120916 2 1 0.000091591 -0.000304806 0.000153574 3 1 0.000099597 0.000267805 0.000201342 4 6 0.002258882 0.001851733 -0.001218829 5 1 -0.000574108 0.000785653 -0.000345125 6 6 -0.001370011 -0.000739479 0.000314133 7 1 0.000272173 0.000011807 0.000459967 8 1 -0.000313037 0.000905994 -0.000122790 9 6 0.000698409 -0.000923020 0.000223557 10 1 0.000639416 -0.000573938 -0.000121490 11 1 -0.000568547 0.000438858 -0.000537625 12 6 -0.000175056 0.000507677 0.001934028 13 1 -0.001008387 0.000064597 -0.000827034 14 6 0.001354766 -0.000895070 0.000126084 15 1 -0.000173374 0.000296910 -0.000197922 16 1 -0.000226345 0.000072345 -0.000162785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258882 RMS 0.000800983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568506 RMS 0.000469212 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22186869D-03 EMin= 1.39883399D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.11164412 RMS(Int)= 0.02917013 Iteration 2 RMS(Cart)= 0.04356225 RMS(Int)= 0.00087282 Iteration 3 RMS(Cart)= 0.00124367 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R2 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R3 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R4 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R5 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R6 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R7 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R8 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R9 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R10 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R11 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R12 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R13 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R14 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R15 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 A1 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 A2 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A3 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A4 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A5 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A6 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A7 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A8 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A9 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A10 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A11 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A12 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A13 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A14 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A15 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A16 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A17 1.91724 -0.00037 0.00289 -0.00770 -0.00482 1.91243 A18 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A19 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A20 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A21 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A22 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A23 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A24 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 D1 0.00924 -0.00016 0.00191 -0.00205 -0.00015 0.00909 D2 -3.11518 -0.00043 0.01258 -0.03869 -0.02611 -3.14129 D3 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 D4 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D5 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D6 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D7 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D8 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D9 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13991 D10 0.74137 0.00061 0.12846 0.14867 0.27711 1.01848 D11 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D12 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D13 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D14 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D15 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D16 -0.99943 0.00010 0.02155 0.00623 0.02777 -0.97166 D17 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D18 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D19 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D20 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13792 D21 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D22 -0.72308 -0.00078 -0.10383 -0.13242 -0.23624 -0.95932 D23 2.43795 -0.00047 -0.11570 -0.09025 -0.20594 2.23201 D24 -2.79101 -0.00065 -0.10379 -0.12981 -0.23361 -3.02463 D25 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D26 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D27 3.11898 -0.00040 0.01609 -0.04120 -0.02510 3.09388 D28 3.12645 0.00038 -0.00530 0.03299 0.02769 -3.12905 D29 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.432469 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.204577 0.540208 -0.497056 2 1 0 -5.841032 0.491557 0.366295 3 1 0 -5.487016 -0.090457 -1.320826 4 6 0 -4.142321 1.316780 -0.538524 5 1 0 -3.889037 1.920980 0.317975 6 6 0 -3.202227 1.441624 -1.708128 7 1 0 -3.216697 2.467221 -2.072358 8 1 0 -3.524320 0.807237 -2.526915 9 6 0 -1.747432 1.068890 -1.324365 10 1 0 -1.436982 1.688669 -0.487119 11 1 0 -1.718775 0.036346 -0.992883 12 6 0 -0.811012 1.281986 -2.484342 13 1 0 -0.696658 2.305991 -2.799781 14 6 0 -0.194014 0.322572 -3.141399 15 1 0 -0.290584 -0.712618 -2.866521 16 1 0 0.431766 0.522606 -3.990601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073694 0.000000 3 H 1.075224 1.819463 0.000000 4 C 1.316499 2.094113 2.097741 0.000000 5 H 2.073995 2.419890 3.047144 1.078333 0.000000 6 C 2.507718 3.488431 2.778046 1.505768 2.192392 7 H 3.185376 4.091138 3.501552 2.129070 2.542461 8 H 2.648564 3.719875 2.472384 2.143655 3.076823 9 C 3.593855 4.466453 3.915174 2.532684 2.830161 10 H 3.938760 4.642957 4.501459 2.731264 2.591277 11 H 3.556760 4.364354 3.784610 2.778404 3.159151 12 C 4.878827 5.835410 5.010228 3.858114 4.211358 13 H 5.361144 6.307202 5.556780 4.238445 4.478830 14 C 5.669714 6.649909 5.612571 4.832446 5.308048 15 H 5.597434 6.535183 5.457029 4.936994 5.479574 16 H 6.631253 7.637506 6.521926 5.785311 6.260081 6 7 8 9 10 6 C 0.000000 7 H 1.088449 0.000000 8 H 1.084713 1.748371 0.000000 9 C 1.550043 2.161842 2.161462 0.000000 10 H 2.160552 2.507291 3.048716 1.086962 0.000000 11 H 2.164951 3.052571 2.491490 1.084827 1.750821 12 C 2.519107 2.713269 2.754857 1.505934 2.132166 13 H 2.866481 2.627876 3.211914 2.193490 2.505509 14 C 3.515094 3.857327 3.421028 2.504338 3.233635 15 H 3.802670 4.393656 3.589198 2.770275 3.569590 16 H 4.388642 4.557681 4.227766 3.486566 4.138395 11 12 13 14 15 11 H 0.000000 12 C 2.144785 0.000000 13 H 3.075857 1.077574 0.000000 14 C 2.650084 1.316391 2.074441 0.000000 15 H 2.472084 2.096510 3.046532 1.075409 0.000000 16 H 3.721234 2.095225 2.423191 1.073665 1.819649 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 -2.852833 0.587471 -0.034730 2 1 0 -3.816034 0.442596 -0.486475 3 1 0 -2.698656 1.540043 0.439551 4 6 0 -1.919301 -0.340197 -0.068206 5 1 0 -2.113637 -1.275225 -0.568963 6 6 0 -0.547473 -0.214918 0.539848 7 1 0 -0.424143 -0.976767 1.307374 8 1 0 -0.430567 0.748526 1.024319 9 6 0 0.572753 -0.386128 -0.517702 10 1 0 0.437432 -1.341114 -1.018877 11 1 0 0.477440 0.391406 -1.268172 12 6 0 1.933975 -0.342009 0.124923 13 1 0 2.148587 -1.152721 0.801571 14 6 0 2.816781 0.619740 -0.044125 15 1 0 2.637144 1.452117 -0.700922 16 1 0 3.759022 0.627383 0.470540 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266525 1.4145446 1.3726440 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 213.2679444031 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) = -231.692404598 A.U. after 13 cycles Convg = 0.4537D-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 -0.000009100 -0.001455189 0.000140177 2 1 0.000677314 0.000557372 0.000378139 3 1 0.000716281 0.001168325 -0.000585411 4 6 -0.000646963 0.000000680 0.002155547 5 1 -0.001065547 -0.000106707 -0.000539976 6 6 -0.000750434 0.000542061 -0.003544527 7 1 0.000584581 -0.000395963 0.000653038 8 1 -0.000218925 -0.000135210 0.000960539 9 6 0.000640985 -0.000753802 0.003090548 10 1 -0.000141846 0.000085052 0.000139292 11 1 -0.000036159 0.000478365 -0.000963330 12 6 -0.000585115 -0.000288682 -0.002889155 13 1 0.000776152 -0.000444444 0.000077368 14 6 0.000224894 -0.001074397 -0.000528497 15 1 -0.000544407 0.000769115 0.000780994 16 1 0.000378288 0.001053425 0.000675253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544527 RMS 0.001051917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001608682 RMS 0.000638385 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98497647D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10396 -0.10396 Iteration 1 RMS(Cart)= 0.06085830 RMS(Int)= 0.00133818 Iteration 2 RMS(Cart)= 0.00199246 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R2 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R3 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R4 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R5 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R6 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R7 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R8 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R9 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R10 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R11 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R12 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R13 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R14 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R15 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 A1 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 A2 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A3 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A4 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A5 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A6 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A7 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A8 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A9 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A10 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A11 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A12 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A13 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A14 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A15 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A16 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A17 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A18 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A19 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A20 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A21 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A22 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A23 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A24 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 D1 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D2 -3.14129 -0.00009 -0.00271 -0.00233 -0.00505 3.13684 D3 -3.12483 -0.00059 0.00094 -0.02470 -0.02376 3.13460 D4 0.00798 -0.00058 -0.00176 -0.02269 -0.02446 -0.01648 D5 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D6 0.01011 -0.00006 0.03206 0.08644 0.11851 0.12862 D7 -2.11468 0.00016 0.03140 0.09337 0.12476 -1.98992 D8 -1.08558 0.00046 0.02917 0.09726 0.12643 -0.95914 D9 -3.13991 -0.00005 0.02946 0.08834 0.11781 -3.02210 D10 1.01848 0.00017 0.02881 0.09527 0.12407 1.14255 D11 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D12 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D13 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D14 1.13397 -0.00006 0.00233 0.00165 0.00398 1.13795 D15 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D16 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D17 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D18 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D19 1.06116 0.00009 0.00222 0.00274 0.00497 1.06613 D20 1.13792 0.00040 -0.02469 -0.00200 -0.02665 1.11126 D21 -1.95394 -0.00033 -0.02154 -0.06643 -0.08800 -2.04194 D22 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D23 2.23201 -0.00045 -0.02141 -0.07175 -0.09320 2.13880 D24 -3.02463 0.00021 -0.02429 -0.00964 -0.03389 -3.05851 D25 0.16670 -0.00053 -0.02114 -0.07407 -0.09524 0.07147 D26 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D27 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D28 -3.12905 -0.00049 0.00288 -0.03786 -0.03492 3.11921 D29 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.155071 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.310698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.164274 0.510957 -0.473467 2 1 0 -5.797486 0.452728 0.391505 3 1 0 -5.408878 -0.149808 -1.284936 4 6 0 -4.155023 1.351917 -0.541020 5 1 0 -3.947102 2.002304 0.292441 6 6 0 -3.220390 1.487742 -1.715490 7 1 0 -3.198106 2.524515 -2.043660 8 1 0 -3.570335 0.889297 -2.548824 9 6 0 -1.777600 1.049619 -1.349752 10 1 0 -1.443589 1.625280 -0.489976 11 1 0 -1.788594 0.005314 -1.060293 12 6 0 -0.833868 1.264438 -2.506232 13 1 0 -0.699629 2.289710 -2.808398 14 6 0 -0.181369 0.309694 -3.133550 15 1 0 -0.272987 -0.722547 -2.848667 16 1 0 0.488310 0.518428 -3.946230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.074674 1.823327 0.000000 4 C 1.315433 2.091848 2.093022 0.000000 5 H 2.071772 2.415558 3.042449 1.077447 0.000000 6 C 2.505078 3.485987 2.767024 1.507106 2.196514 7 H 3.222691 4.120571 3.551785 2.132746 2.508199 8 H 2.644029 3.714341 2.461177 2.141764 3.074658 9 C 3.539434 4.421283 3.824789 2.529342 2.882905 10 H 3.884004 4.594378 4.416607 2.725657 2.649887 11 H 3.463417 4.287087 3.630563 2.771817 3.236822 12 C 4.842756 5.804589 4.941900 3.860024 4.250793 13 H 5.343119 6.293014 5.518080 4.237948 4.499320 14 C 5.652070 6.632288 5.563755 4.857712 5.364987 15 H 5.575643 6.511534 5.399135 4.969792 5.548918 16 H 6.634142 7.637505 6.504295 5.818135 6.311980 6 7 8 9 10 6 C 0.000000 7 H 1.087700 0.000000 8 H 1.083993 1.751480 0.000000 9 C 1.551567 2.162098 2.162724 0.000000 10 H 2.162828 2.510157 3.050176 1.087273 0.000000 11 H 2.162618 3.049609 2.484301 1.083735 1.751736 12 C 2.524010 2.718712 2.762390 1.508053 2.137114 13 H 2.862139 2.623423 3.204604 2.197156 2.523891 14 C 3.554482 3.897948 3.487540 2.505470 3.211300 15 H 3.854432 4.443846 3.682451 2.766077 3.527892 16 H 4.435113 4.608017 4.308467 3.486862 4.111331 11 12 13 14 15 11 H 0.000000 12 C 2.141876 0.000000 13 H 3.075740 1.077268 0.000000 14 C 2.640874 1.315606 2.072384 0.000000 15 H 2.454613 2.092835 3.042586 1.074743 0.000000 16 H 3.711631 2.092434 2.417291 1.073540 1.823249 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 -2.821500 0.617662 0.007687 2 1 0 -3.784260 0.552874 -0.462866 3 1 0 -2.630855 1.509950 0.575489 4 6 0 -1.931479 -0.345573 -0.094325 5 1 0 -2.164418 -1.227267 -0.668124 6 6 0 -0.560367 -0.325131 0.530977 7 1 0 -0.425587 -1.216565 1.139476 8 1 0 -0.454690 0.534124 1.183323 9 6 0 0.556571 -0.282684 -0.545131 10 1 0 0.425273 -1.124755 -1.220291 11 1 0 0.450226 0.624399 -1.128544 12 6 0 1.924270 -0.343387 0.087275 13 1 0 2.145989 -1.252084 0.621705 14 6 0 2.830556 0.607538 0.015116 15 1 0 2.654808 1.519592 -0.525573 16 1 0 3.795215 0.509184 0.475817 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202691 1.4192852 1.3757240 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 213.3088640253 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) = -231.692532100 A.U. after 13 cycles Convg = 0.2240D-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 -0.001288862 -0.000465959 -0.000333438 2 1 0.000420292 -0.000089761 0.000176696 3 1 0.000366149 -0.000016273 -0.000094288 4 6 -0.000020446 0.001296373 0.000965112 5 1 0.000108286 -0.000452065 0.000056976 6 6 -0.000345885 0.000388827 -0.001159052 7 1 0.000056663 -0.000456014 0.000220110 8 1 0.000040202 -0.000166421 0.000341727 9 6 -0.001054412 -0.000606670 -0.000259623 10 1 0.000222331 0.000145288 -0.000565120 11 1 0.000025998 -0.000004648 -0.000133513 12 6 0.002384519 0.001215529 0.001866856 13 1 -0.000690191 -0.000232078 -0.000730722 14 6 0.001142500 -0.000840605 0.000268544 15 1 -0.000655685 0.000067848 -0.000218158 16 1 -0.000711460 0.000216627 -0.000402108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384519 RMS 0.000709308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292046 RMS 0.000396079 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41730309D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68729 0.32740 -0.01469 Iteration 1 RMS(Cart)= 0.01362612 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013518 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R2 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R3 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R4 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R5 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R6 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R7 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R8 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R9 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R10 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R11 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R12 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R13 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R14 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R15 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 A1 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 A2 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A3 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A4 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A5 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A6 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A7 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A8 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A9 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A10 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A11 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A12 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A13 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A14 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A15 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A16 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A17 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A18 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A19 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A20 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A21 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A22 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A23 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A24 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 D1 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D2 3.13684 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D3 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 D4 -0.01648 0.00003 0.00740 -0.01100 -0.00359 -0.02007 D5 2.19157 0.00015 -0.03526 0.01797 -0.01729 2.17429 D6 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D7 -1.98992 0.00007 -0.03458 0.01644 -0.01814 -2.00805 D8 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D9 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D10 1.14255 -0.00020 -0.03472 0.00628 -0.02844 1.11411 D11 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D12 1.07159 -0.00009 -0.00113 -0.00173 -0.00285 1.06874 D13 -3.08402 0.00005 0.00158 -0.00414 -0.00257 -3.08659 D14 1.13795 -0.00015 -0.00092 -0.00240 -0.00332 1.13463 D15 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D16 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D17 -3.10452 0.00001 -0.00348 0.00322 -0.00025 -3.10477 D18 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D19 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D20 1.11126 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D21 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D22 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D23 2.13880 0.00028 0.02612 -0.00080 0.02534 2.16414 D24 -3.05851 -0.00022 0.00716 -0.01063 -0.00349 -3.06200 D25 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D26 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D27 -3.12982 -0.00108 -0.01897 -0.00747 -0.02642 3.12695 D28 3.11921 0.00096 0.01133 0.01617 0.02748 -3.13650 D29 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.036950 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.170016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.167839 0.511903 -0.481155 2 1 0 -5.795269 0.442475 0.386972 3 1 0 -5.415077 -0.137429 -1.301001 4 6 0 -4.153654 1.348616 -0.539952 5 1 0 -3.936987 1.983754 0.302575 6 6 0 -3.218303 1.485963 -1.716119 7 1 0 -3.201579 2.520244 -2.049995 8 1 0 -3.563117 0.878345 -2.544569 9 6 0 -1.773159 1.059518 -1.344094 10 1 0 -1.444468 1.644833 -0.489245 11 1 0 -1.778976 0.017609 -1.046507 12 6 0 -0.823337 1.269487 -2.498121 13 1 0 -0.694073 2.291485 -2.812586 14 6 0 -0.184580 0.307410 -3.129756 15 1 0 -0.291895 -0.724069 -2.847988 16 1 0 0.471399 0.509444 -3.955006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073375 0.000000 3 H 1.074665 1.824853 0.000000 4 C 1.316100 2.091693 2.092538 0.000000 5 H 2.072578 2.415756 3.042306 1.077124 0.000000 6 C 2.504919 3.486059 2.762886 1.509011 2.199870 7 H 3.218831 4.121063 3.538897 2.135273 2.522545 8 H 2.639525 3.710313 2.451125 2.142050 3.077002 9 C 3.545194 4.422070 3.833811 2.529225 2.871913 10 H 3.891926 4.598140 4.427318 2.725803 2.637138 11 H 3.471072 4.285555 3.648292 2.768984 3.216016 12 C 4.849410 5.807565 4.949402 3.864155 4.248399 13 H 5.349492 6.299064 5.520180 4.245299 4.507263 14 C 5.647103 6.623100 5.558806 4.852293 5.354586 15 H 5.559169 6.489447 5.383708 4.953407 5.526758 16 H 6.623341 7.624198 6.489437 5.810157 6.303527 6 7 8 9 10 6 C 0.000000 7 H 1.086964 0.000000 8 H 1.083710 1.752469 0.000000 9 C 1.551998 2.161574 2.162848 0.000000 10 H 2.162625 2.507932 3.049678 1.086922 0.000000 11 H 2.162430 3.048601 2.483589 1.083589 1.752226 12 C 2.528686 2.724196 2.767949 1.509313 2.135947 13 H 2.867550 2.630867 3.209394 2.199691 2.525701 14 C 3.548357 3.894201 3.476050 2.505562 3.216880 15 H 3.837868 4.430420 3.655227 2.763516 3.536070 16 H 4.424942 4.600343 4.289841 3.486759 4.119606 11 12 13 14 15 11 H 0.000000 12 C 2.141874 0.000000 13 H 3.076778 1.077069 0.000000 14 C 2.639320 1.316270 2.072857 0.000000 15 H 2.450883 2.092631 3.042461 1.074643 0.000000 16 H 3.710183 2.092014 2.416428 1.073389 1.824736 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 -2.822542 0.617012 0.000002 2 1 0 -3.780659 0.548469 -0.479005 3 1 0 -2.632637 1.514620 0.559592 4 6 0 -1.930598 -0.346557 -0.089928 5 1 0 -2.157595 -1.231604 -0.660331 6 6 0 -0.558825 -0.310859 0.537830 7 1 0 -0.425545 -1.182851 1.172933 8 1 0 -0.452537 0.569369 1.160990 9 6 0 0.557921 -0.304590 -0.539916 10 1 0 0.425849 -1.168597 -1.186017 11 1 0 0.451557 0.583113 -1.152154 12 6 0 1.929422 -0.346175 0.088800 13 1 0 2.153381 -1.234428 0.655303 14 6 0 2.824560 0.615020 0.002769 15 1 0 2.635646 1.517495 -0.549234 16 1 0 3.782908 0.541308 0.480577 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418603 1.4204301 1.3763382 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 213.2647483720 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) = -231.692600203 A.U. after 10 cycles Convg = 0.9344D-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 -0.000063856 -0.000022084 -0.000093455 2 1 -0.000044107 0.000034094 -0.000016985 3 1 0.000068163 0.000003699 0.000052632 4 6 0.000210868 -0.000121380 0.000071303 5 1 0.000042497 -0.000010809 -0.000083441 6 6 -0.000186938 0.000331388 -0.000183302 7 1 -0.000107049 -0.000025103 -0.000012206 8 1 -0.000040289 0.000014994 0.000086105 9 6 0.000139909 -0.000263335 -0.000052778 10 1 0.000030512 0.000051703 -0.000084664 11 1 0.000099084 -0.000046652 0.000012626 12 6 -0.000012145 -0.000078833 0.000083760 13 1 0.000105958 0.000003246 0.000102308 14 6 -0.000392122 0.000022461 -0.000054005 15 1 0.000139585 0.000068838 0.000147544 16 1 0.000009928 0.000037772 0.000024557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392122 RMS 0.000116563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318762 RMS 0.000088261 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6013D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14779 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40304027D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92067 0.05449 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288710 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R2 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R3 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R4 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R5 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R6 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R7 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R8 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R9 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R10 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R11 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R12 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R13 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R14 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R15 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 A1 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 A2 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A3 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A4 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A5 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A6 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A7 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A8 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A9 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A10 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A11 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A12 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A13 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A14 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A15 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A16 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A17 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A18 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A19 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A20 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A21 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A22 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A23 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A24 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 D1 0.00330 0.00003 0.00022 -0.00007 0.00015 0.00345 D2 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D3 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 D4 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D5 2.17429 -0.00005 -0.00612 0.00192 -0.00420 2.17008 D6 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D7 -2.00805 0.00002 -0.00595 0.00298 -0.00296 -2.01102 D8 -0.98674 -0.00001 -0.00494 0.00314 -0.00180 -0.98854 D9 -3.05335 0.00002 -0.00447 0.00280 -0.00167 -3.05503 D10 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D11 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D12 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D13 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D14 1.13463 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D15 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D16 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D17 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D18 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D19 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D20 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D21 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D22 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D23 2.16414 0.00000 0.00323 0.00370 0.00693 2.17107 D24 -3.06200 0.00007 0.00443 0.00228 0.00671 -3.05529 D25 0.09767 0.00004 0.00317 0.00414 0.00732 0.10498 D26 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D27 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D28 -3.13650 -0.00019 -0.00171 -0.00348 -0.00518 3.14151 D29 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008527 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.658585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.167385 0.511164 -0.482589 2 1 0 -5.796020 0.441759 0.384671 3 1 0 -5.413323 -0.137997 -1.302859 4 6 0 -4.152491 1.347262 -0.539774 5 1 0 -3.935899 1.982025 0.302926 6 6 0 -3.217983 1.486174 -1.716211 7 1 0 -3.203582 2.520202 -2.050742 8 1 0 -3.562465 0.877244 -2.543702 9 6 0 -1.772258 1.061086 -1.343353 10 1 0 -1.443782 1.648754 -0.490135 11 1 0 -1.776340 0.019678 -1.043789 12 6 0 -0.822546 1.270191 -2.497022 13 1 0 -0.689561 2.292234 -2.809659 14 6 0 -0.188499 0.306618 -3.130741 15 1 0 -0.296356 -0.724311 -2.847394 16 1 0 0.467572 0.507508 -3.956175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.074587 1.824919 0.000000 4 C 1.316184 2.091823 2.092365 0.000000 5 H 2.072927 2.416434 3.042338 1.077023 0.000000 6 C 2.504524 3.485798 2.761940 1.508843 2.199588 7 H 3.217431 4.119696 3.536708 2.135238 2.523028 8 H 2.637797 3.708610 2.448690 2.141209 3.076245 9 C 3.545450 4.422702 3.833640 2.528467 2.870488 10 H 3.893506 4.600446 4.428347 2.725888 2.636411 11 H 3.472130 4.286779 3.649606 2.768140 3.213742 12 C 4.848885 5.807400 4.948156 3.863326 4.247279 13 H 5.351483 6.301105 5.521811 4.247026 4.508117 14 C 5.643036 6.619719 5.553163 4.848637 5.351641 15 H 5.553884 6.484772 5.377054 4.948363 5.522232 16 H 6.619558 7.621014 6.483956 5.807061 6.301166 6 7 8 9 10 6 C 0.000000 7 H 1.086891 0.000000 8 H 1.083607 1.752460 0.000000 9 C 1.552367 2.162893 2.163210 0.000000 10 H 2.162749 2.508348 3.049784 1.086844 0.000000 11 H 2.163584 3.050179 2.485035 1.083645 1.752432 12 C 2.528721 2.725991 2.768346 1.508850 2.134675 13 H 2.870239 2.635948 3.213488 2.199548 2.522519 14 C 3.545422 3.893209 3.471869 2.504450 3.217121 15 H 3.834282 4.428711 3.650298 2.761896 3.536198 16 H 4.422503 4.599889 4.286371 3.485703 4.119362 11 12 13 14 15 11 H 0.000000 12 C 2.141353 0.000000 13 H 3.076344 1.077032 0.000000 14 C 2.637981 1.316088 2.072879 0.000000 15 H 2.448849 2.092289 3.042298 1.074585 0.000000 16 H 3.708788 2.091702 2.416341 1.073372 1.824927 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 -2.821581 0.617334 -0.001646 2 1 0 -3.780390 0.547006 -0.479012 3 1 0 -2.630481 1.517076 0.553948 4 6 0 -1.929535 -0.346455 -0.089415 5 1 0 -2.156524 -1.233667 -0.656258 6 6 0 -0.558380 -0.308982 0.539183 7 1 0 -0.426571 -1.177335 1.179434 8 1 0 -0.452336 0.574794 1.157163 9 6 0 0.558327 -0.308692 -0.539154 10 1 0 0.426872 -1.177146 -1.179262 11 1 0 0.452284 0.574965 -1.157370 12 6 0 1.929668 -0.346561 0.089032 13 1 0 2.156312 -1.233660 0.656207 14 6 0 2.821453 0.617408 0.002017 15 1 0 2.631040 1.516598 -0.554699 16 1 0 3.780076 0.547057 0.479741 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175472 1.4218645 1.3774187 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 213.2947681294 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) = -231.692602060 A.U. after 9 cycles Convg = 0.3997D-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 0.000113652 0.000034874 0.000045641 2 1 -0.000004771 -0.000018911 0.000001374 3 1 -0.000022828 0.000023081 -0.000006823 4 6 -0.000146380 0.000001353 -0.000046979 5 1 0.000007079 -0.000000208 0.000002810 6 6 -0.000010838 -0.000094250 0.000049768 7 1 0.000030737 -0.000009367 0.000016860 8 1 0.000022106 0.000004944 -0.000029421 9 6 0.000170629 0.000067546 -0.000006638 10 1 -0.000058046 0.000009778 0.000070363 11 1 -0.000060905 0.000025001 -0.000005355 12 6 -0.000132179 -0.000045022 -0.000081134 13 1 0.000004807 -0.000000076 0.000006233 14 6 0.000130454 0.000032251 0.000051070 15 1 -0.000046172 -0.000006725 -0.000048256 16 1 0.000002655 -0.000024270 -0.000019514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170629 RMS 0.000056708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089409 RMS 0.000029782 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1107D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21337 Eigenvalues --- 0.22080 0.23289 0.28205 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65843809D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24622 0.01493 -0.00403 0.00476 Iteration 1 RMS(Cart)= 0.00094444 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R2 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R3 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R4 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R5 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R6 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R7 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R8 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R9 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R10 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R11 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R12 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R13 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R14 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R15 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 A1 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 A2 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A3 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A4 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A5 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A6 2.01667 -0.00002 0.00001 -0.00017 -0.00016 2.01651 A7 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A8 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A9 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A10 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A11 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A12 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A13 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A14 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A15 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A16 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A17 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A18 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A19 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A20 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A21 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A22 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A23 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A24 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 D1 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D2 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D3 -3.14058 -0.00002 -0.00037 0.00033 -0.00004 -3.14063 D4 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D5 2.17008 0.00003 -0.00018 0.00167 0.00149 2.17158 D6 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10503 D7 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D8 -0.98854 0.00001 -0.00053 0.00088 0.00035 -0.98818 D9 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05473 D10 1.11355 -0.00002 -0.00082 0.00082 0.00001 1.11355 D11 -0.97822 0.00004 0.00067 0.00014 0.00080 -0.97741 D12 1.06683 0.00000 0.00044 0.00001 0.00045 1.06728 D13 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D14 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D15 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D16 -0.97738 -0.00001 0.00012 -0.00011 0.00001 -0.97737 D17 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D18 -1.06086 -0.00003 -0.00001 -0.00001 -0.00003 -1.06089 D19 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D20 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D21 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D22 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D23 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D24 -3.05529 -0.00002 -0.00057 0.00192 0.00135 -3.05393 D25 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10530 D26 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D27 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D28 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D29 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003453 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-3.104405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.166966 0.510853 -0.482288 2 1 0 -5.795450 0.441501 0.385096 3 1 0 -5.412760 -0.138852 -1.302163 4 6 0 -4.152836 1.347709 -0.540296 5 1 0 -3.936421 1.983021 0.302043 6 6 0 -3.217947 1.486009 -1.716493 7 1 0 -3.203301 2.519947 -2.051270 8 1 0 -3.562034 0.876930 -2.544059 9 6 0 -1.772259 1.061236 -1.343125 10 1 0 -1.444450 1.648917 -0.489598 11 1 0 -1.776727 0.019856 -1.043535 12 6 0 -0.822390 1.270220 -2.496687 13 1 0 -0.688225 2.292429 -2.808282 14 6 0 -0.188651 0.306699 -3.130822 15 1 0 -0.298184 -0.724469 -2.848999 16 1 0 0.467681 0.507583 -3.956069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.074582 1.824857 0.000000 4 C 1.316112 2.091827 2.092299 0.000000 5 H 2.072846 2.416437 3.042269 1.077029 0.000000 6 C 2.504569 3.485856 2.762073 1.508836 2.199481 7 H 3.217785 4.120079 3.537243 2.135135 2.522665 8 H 2.638317 3.709136 2.449348 2.141436 3.076345 9 C 3.545137 4.422316 3.833424 2.528586 2.870516 10 H 3.892604 4.599363 4.427625 2.725554 2.635952 11 H 3.471282 4.285896 3.648673 2.768093 3.213857 12 C 4.848689 5.807131 4.948118 3.863333 4.247137 13 H 5.351951 6.301376 5.522749 4.247327 4.507842 14 C 5.642697 6.619369 5.552822 4.848638 5.351673 15 H 5.552691 6.483733 5.375365 4.947967 5.522349 16 H 6.619396 7.620819 6.483879 5.807107 6.301155 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083623 1.752437 0.000000 9 C 1.552369 2.162680 2.163217 0.000000 10 H 2.162661 2.508200 3.049743 1.086892 0.000000 11 H 2.163237 3.049770 2.484647 1.083627 1.752454 12 C 2.528629 2.725610 2.768135 1.508852 2.135130 13 H 2.870855 2.636368 3.214379 2.199466 2.522356 14 C 3.545100 3.892559 3.471192 2.504597 3.217864 15 H 3.833249 4.427450 3.648313 2.762119 3.537465 16 H 4.422315 4.599345 4.285884 3.485878 4.120111 11 12 13 14 15 11 H 0.000000 12 C 2.141453 0.000000 13 H 3.076322 1.077035 0.000000 14 C 2.638377 1.316102 2.072855 0.000000 15 H 2.449451 2.092294 3.042279 1.074583 0.000000 16 H 3.709191 2.091816 2.416446 1.073386 1.824857 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 -2.821365 0.617415 -0.002165 2 1 0 -3.780117 0.546887 -0.479635 3 1 0 -2.630303 1.517597 0.552718 4 6 0 -1.929618 -0.346677 -0.088562 5 1 0 -2.156617 -1.234338 -0.654707 6 6 0 -0.558194 -0.308666 0.539400 7 1 0 -0.426006 -1.176823 1.179828 8 1 0 -0.451757 0.575277 1.157100 9 6 0 0.558188 -0.308935 -0.539275 10 1 0 0.425994 -1.177448 -1.179231 11 1 0 0.451750 0.574681 -1.157452 12 6 0 1.929648 -0.346639 0.088664 13 1 0 2.156880 -1.234357 0.654638 14 6 0 2.821330 0.617473 0.001983 15 1 0 2.630120 1.517595 -0.552948 16 1 0 3.780116 0.547106 0.479411 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 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 213.2966342056 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) = -231.692602357 A.U. after 8 cycles Convg = 0.5565D-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 -0.000000563 0.000004897 0.000009902 2 1 0.000000545 -0.000002213 -0.000001200 3 1 -0.000005501 0.000001260 -0.000005566 4 6 0.000011468 -0.000027782 0.000012003 5 1 -0.000007630 0.000014009 -0.000003261 6 6 -0.000040783 0.000013439 -0.000012163 7 1 0.000011628 -0.000000187 -0.000003362 8 1 0.000008411 0.000000408 -0.000001944 9 6 0.000044999 -0.000009908 0.000007049 10 1 -0.000009421 -0.000004201 0.000000379 11 1 -0.000011778 0.000005151 0.000001104 12 6 0.000005657 0.000016078 0.000022308 13 1 -0.000004832 -0.000002051 -0.000008352 14 6 -0.000011839 -0.000003493 -0.000027348 15 1 0.000004930 -0.000003597 0.000005179 16 1 0.000004708 -0.000001808 0.000005271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044999 RMS 0.000012963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023274 RMS 0.000005990 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.97D-07 DEPred=-3.10D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01917 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04588 0.05241 0.05388 0.08924 0.09055 Eigenvalues --- 0.12537 0.12693 0.14871 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20447 0.21315 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28993 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54370 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.82766605D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86396 0.09372 0.03947 0.00346 -0.00061 Iteration 1 RMS(Cart)= 0.00026534 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R3 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R4 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R5 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R6 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R7 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R8 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R9 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R10 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R11 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R12 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R13 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R14 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A3 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A4 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A5 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A6 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A7 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A8 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A9 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A10 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A11 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A12 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A13 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A14 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A15 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A16 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A17 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A18 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A19 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A20 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A21 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A22 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A23 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 D2 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D3 -3.14063 -0.00001 -0.00007 -0.00037 -0.00044 -3.14107 D4 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D5 2.17158 0.00000 0.00010 0.00033 0.00044 2.17201 D6 0.10503 -0.00001 0.00011 0.00022 0.00033 0.10536 D7 -2.00987 0.00000 0.00010 0.00026 0.00036 -2.00951 D8 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D9 -3.05473 0.00000 0.00019 0.00053 0.00072 -3.05401 D10 1.11355 0.00000 0.00018 0.00057 0.00075 1.11430 D11 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D12 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D13 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D14 1.13292 0.00001 0.00003 0.00019 0.00023 1.13314 D15 -3.10557 0.00000 0.00004 0.00011 0.00015 -3.10543 D16 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D17 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D18 -1.06089 0.00000 0.00002 0.00006 0.00008 -1.06080 D19 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D20 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D21 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D22 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D23 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D24 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D25 0.10530 0.00000 -0.00049 0.00056 0.00008 0.10538 D26 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D27 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D28 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D29 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.945326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8615 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8076 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6984 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7558 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5377 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6124 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3082 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3741 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6825 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7738 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0016 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7718 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0029 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3761 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6831 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6103 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3082 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5348 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7579 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6998 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8081 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8612 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3305 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2205 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.1393 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9446 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0257 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4221 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0179 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1572 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.6187 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.0229 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.802 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -56.0017 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 61.1507 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9121 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.9113 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9363 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.9991 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9367 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -60.7843 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1529 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8444 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1447 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.5737 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.4372 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.9775 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0334 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0103 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1432 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9602 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.166966 0.510853 -0.482288 2 1 0 -5.795450 0.441501 0.385096 3 1 0 -5.412760 -0.138852 -1.302163 4 6 0 -4.152836 1.347709 -0.540296 5 1 0 -3.936421 1.983021 0.302043 6 6 0 -3.217947 1.486009 -1.716493 7 1 0 -3.203301 2.519947 -2.051270 8 1 0 -3.562034 0.876930 -2.544059 9 6 0 -1.772259 1.061236 -1.343125 10 1 0 -1.444450 1.648917 -0.489598 11 1 0 -1.776727 0.019856 -1.043535 12 6 0 -0.822390 1.270220 -2.496687 13 1 0 -0.688225 2.292429 -2.808282 14 6 0 -0.188651 0.306699 -3.130822 15 1 0 -0.298184 -0.724469 -2.848999 16 1 0 0.467681 0.507583 -3.956069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.074582 1.824857 0.000000 4 C 1.316112 2.091827 2.092299 0.000000 5 H 2.072846 2.416437 3.042269 1.077029 0.000000 6 C 2.504569 3.485856 2.762073 1.508836 2.199481 7 H 3.217785 4.120079 3.537243 2.135135 2.522665 8 H 2.638317 3.709136 2.449348 2.141436 3.076345 9 C 3.545137 4.422316 3.833424 2.528586 2.870516 10 H 3.892604 4.599363 4.427625 2.725554 2.635952 11 H 3.471282 4.285896 3.648673 2.768093 3.213857 12 C 4.848689 5.807131 4.948118 3.863333 4.247137 13 H 5.351951 6.301376 5.522749 4.247327 4.507842 14 C 5.642697 6.619369 5.552822 4.848638 5.351673 15 H 5.552691 6.483733 5.375365 4.947967 5.522349 16 H 6.619396 7.620819 6.483879 5.807107 6.301155 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083623 1.752437 0.000000 9 C 1.552369 2.162680 2.163217 0.000000 10 H 2.162661 2.508200 3.049743 1.086892 0.000000 11 H 2.163237 3.049770 2.484647 1.083627 1.752454 12 C 2.528629 2.725610 2.768135 1.508852 2.135130 13 H 2.870855 2.636368 3.214379 2.199466 2.522356 14 C 3.545100 3.892559 3.471192 2.504597 3.217864 15 H 3.833249 4.427450 3.648313 2.762119 3.537465 16 H 4.422315 4.599345 4.285884 3.485878 4.120111 11 12 13 14 15 11 H 0.000000 12 C 2.141453 0.000000 13 H 3.076322 1.077035 0.000000 14 C 2.638377 1.316102 2.072855 0.000000 15 H 2.449451 2.092294 3.042279 1.074583 0.000000 16 H 3.709191 2.091816 2.416446 1.073386 1.824857 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 -2.821365 0.617415 -0.002165 2 1 0 -3.780117 0.546887 -0.479635 3 1 0 -2.630303 1.517597 0.552718 4 6 0 -1.929618 -0.346677 -0.088562 5 1 0 -2.156617 -1.234338 -0.654707 6 6 0 -0.558194 -0.308666 0.539400 7 1 0 -0.426006 -1.176823 1.179828 8 1 0 -0.451757 0.575277 1.157100 9 6 0 0.558188 -0.308935 -0.539275 10 1 0 0.425994 -1.177448 -1.179231 11 1 0 0.451750 0.574681 -1.157452 12 6 0 1.929648 -0.346639 0.088664 13 1 0 2.156880 -1.234357 0.654638 14 6 0 2.821330 0.617473 0.001983 15 1 0 2.630120 1.517595 -0.552948 16 1 0 3.780116 0.547106 0.479411 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194358 0.396082 0.399770 0.545299 -0.040748 -0.079769 2 H 0.396082 0.466465 -0.021613 -0.051327 -0.002133 0.002631 3 H 0.399770 -0.021613 0.468199 -0.054733 0.002314 -0.001870 4 C 0.545299 -0.051327 -0.054733 5.269491 0.397885 0.272571 5 H -0.040748 -0.002133 0.002314 0.397885 0.460073 -0.040296 6 C -0.079769 0.002631 -0.001870 0.272571 -0.040296 5.464882 7 H 0.000964 -0.000062 0.000058 -0.048116 -0.000487 0.385499 8 H 0.001736 0.000057 0.002200 -0.047385 0.002134 0.389219 9 C 0.000821 -0.000068 0.000055 -0.081852 -0.000070 0.233666 10 H 0.000192 0.000000 0.000004 0.000339 0.001578 -0.050093 11 H 0.000842 -0.000009 0.000054 0.000412 0.000191 -0.042660 12 C -0.000035 0.000001 -0.000002 0.004569 -0.000063 -0.081844 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000068 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000820 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000964 0.001736 0.000821 0.000192 0.000842 -0.000035 2 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 3 H 0.000058 0.002200 0.000055 0.000004 0.000054 -0.000002 4 C -0.048116 -0.047385 -0.081852 0.000339 0.000412 0.004569 5 H -0.000487 0.002134 -0.000070 0.001578 0.000191 -0.000063 6 C 0.385499 0.389219 0.233666 -0.050093 -0.042660 -0.081844 7 H 0.512176 -0.022515 -0.050088 -0.000966 0.003074 0.000340 8 H -0.022515 0.488039 -0.042661 0.003074 -0.001120 0.000412 9 C -0.050088 -0.042661 5.464885 0.385500 0.389220 0.272577 10 H -0.000966 0.003074 0.385500 0.512187 -0.022515 -0.048115 11 H 0.003074 -0.001120 0.389220 -0.022515 0.488035 -0.047384 12 C 0.000340 0.000412 0.272577 -0.048115 -0.047384 5.269471 13 H 0.001576 0.000191 -0.040299 -0.000488 0.002134 0.397885 14 C 0.000192 0.000842 -0.079764 0.000965 0.001737 0.545297 15 H 0.000004 0.000054 -0.001870 0.000058 0.002200 -0.054733 16 H 0.000000 -0.000009 0.002631 -0.000062 0.000057 -0.051328 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000068 0.000820 0.000055 -0.000068 7 H 0.001576 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000054 -0.000009 9 C -0.040299 -0.079764 -0.001870 0.002631 10 H -0.000488 0.000965 0.000058 -0.000062 11 H 0.002134 0.001737 0.002200 0.000057 12 C 0.397885 0.545297 -0.054733 -0.051328 13 H 0.460075 -0.040747 0.002314 -0.002133 14 C -0.040747 5.194355 0.399771 0.396082 15 H 0.002314 0.399771 0.468198 -0.021613 16 H -0.002133 0.396082 -0.021613 0.466463 Mulliken atomic charges: 1 1 C -0.419511 2 H 0.209977 3 H 0.205564 4 C -0.207053 5 H 0.219620 6 C -0.452675 7 H 0.218353 8 H 0.225731 9 C -0.452684 10 H 0.218343 11 H 0.225731 12 C -0.207048 13 H 0.219622 14 C -0.419514 15 H 0.205566 16 H 0.209979 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 4 C 0.012567 6 C -0.008591 9 C -0.008610 12 C 0.012574 14 C -0.003970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6935 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0007 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3359 YYYY= -120.6430 ZZZZ= -94.9167 XXXY= -0.0004 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2568 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9413 ZZXY= 0.0012 N-N= 2.132966342056D+02 E-N=-9.647740042186D+02 KE= 2.312830151126D+02 1|1|UNPC-CHWS-266|FOpt|RHF|3-21G|C6H10|DK2710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-5.1669656417,0.51 08532839,-0.4822880418|H,-5.7954495087,0.4415011208,0.3850959219|H,-5. 4127602944,-0.1388520578,-1.3021629702|C,-4.1528355958,1.3477088448,-0 .5402955078|H,-3.9364212095,1.9830206309,0.3020433967|C,-3.2179470642, 1.4860092621,-1.7164932731|H,-3.2033005703,2.5199471537,-2.0512700254| H,-3.5620344726,0.8769303355,-2.5440589025|C,-1.7722591485,1.061236320 7,-1.3431247349|H,-1.4444503353,1.6489167644,-0.4895981055|H,-1.776726 6896,0.019855754,-1.0435351306|C,-0.822389669,1.2702195268,-2.49668744 1|H,-0.688224827,2.2924290365,-2.8082821102|C,-0.1886505617,0.30669939 04,-3.1308222909|H,-0.2981836585,-0.7244685475,-2.8489993239|H,0.46768 11067,0.5075829407,-3.9560691408||Version=EM64W-G09RevC.01|State=1-A|H F=-231.6926024|RMSD=5.565e-009|RMSF=1.296e-005|Dipole=0.0157495,0.0742 142,0.0237778|Quadrupole=-1.3288719,1.0209974,0.3078745,0.9119703,-1.0 491856,0.5700976|PG=C01 [X(C6H10)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG 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 12:41:43 2012.