Entering Link 1 = C:\G09W\l1.exe PID= 3152. 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 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diene gauche\diene_gauche_321G. 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; ----------------- diene_gauche_321G ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.64124 0.1063 0.32626 H -3.28008 0.84756 -0.35566 C -2.84663 -0.21543 1.60559 H -2.31948 0.65838 1.92726 H -3.521 -0.52859 2.37503 C -1.84012 -1.34407 1.31453 H -1.16575 -1.03091 0.54508 H -1.28803 -1.56761 2.20341 C -2.59882 -2.6017 0.85156 H -2.79755 -2.75398 -0.18873 C -3.01479 -3.51556 1.76174 H -3.54193 -4.38937 1.44007 H -2.81606 -3.36328 2.80204 C -4.79791 -0.54941 0.06411 H -5.15906 -1.29067 0.74603 H -5.35001 -0.32586 -0.82477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -90.0 estimate D2E/DX2 ! ! D4 D(14,1,3,4) -150.0 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 179.9998 estimate D2E/DX2 ! ! D8 D(2,1,14,16) -0.0003 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -0.0002 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 179.9997 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 90.0 estimate D2E/DX2 ! ! D21 D(3,6,9,11) -90.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -30.0 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 150.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -150.0 estimate D2E/DX2 ! ! D25 D(8,6,9,11) 30.0 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(6,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9999 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 -3.641236 0.106303 0.326256 2 1 0 -3.280081 0.847560 -0.355657 3 6 0 -2.846629 -0.215428 1.605587 4 1 0 -2.319480 0.658382 1.927256 5 1 0 -3.521004 -0.528590 2.375033 6 6 0 -1.840125 -1.344070 1.314528 7 1 0 -1.165750 -1.030907 0.545082 8 1 0 -1.288027 -1.567610 2.203414 9 6 0 -2.598824 -2.601703 0.851564 10 1 0 -2.797552 -2.753977 -0.188734 11 6 0 -3.014785 -3.515556 1.761738 12 1 0 -3.541934 -4.389366 1.440068 13 1 0 -2.816059 -3.363281 2.802036 14 6 0 -4.797909 -0.549408 0.064115 15 1 0 -5.159063 -1.290667 0.746025 16 1 0 -5.350009 -0.325865 -0.824769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483996 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 3.109056 1.540000 2.148263 2.148263 7 H 2.732977 2.968226 2.148263 2.468846 3.024610 8 H 3.444314 4.043534 2.148263 2.468846 2.468846 9 C 2.948875 3.717379 2.514809 3.444314 2.732978 10 H 3.026255 3.637550 3.109056 4.043534 3.471114 11 C 3.946000 4.857008 3.308098 4.234691 3.091012 12 H 4.632653 5.542435 4.234691 5.216465 3.972428 13 H 4.341476 5.283703 3.367700 4.145552 2.952075 14 C 1.355200 2.105120 2.509019 3.327561 2.640315 15 H 2.105120 3.052261 2.691159 3.641062 2.432625 16 H 2.105120 2.425200 3.490808 4.210284 3.691218 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 2.272510 2.483996 3.067328 1.070000 0.000000 11 C 2.509019 3.327561 2.640315 1.355200 2.105120 12 H 3.490808 4.210284 3.691219 2.105120 2.425200 13 H 2.691160 3.641062 2.432625 2.105120 3.052261 14 C 3.308098 3.695369 4.234691 3.109335 2.987556 15 H 3.367699 4.006795 4.145551 2.878328 2.931175 16 H 4.234692 4.458879 5.216466 3.944433 3.579848 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 3.854801 4.268021 4.397934 0.000000 15 H 3.252650 3.563528 3.743337 1.070000 0.000000 16 H 4.724132 4.991059 5.366611 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 -1.685929 0.089064 -0.148147 2 1 0 -2.412635 0.504405 -0.814698 3 6 0 -0.659755 1.007325 0.541320 4 1 0 -1.088691 1.977013 0.684912 5 1 0 -0.390615 0.592315 1.490124 6 6 0 0.596404 1.127264 -0.341448 7 1 0 0.327263 1.542274 -1.290253 8 1 0 1.309394 1.765277 0.137597 9 6 0 1.213750 -0.268362 -0.548114 10 1 0 0.907364 -0.871472 -1.377141 11 6 0 2.145066 -0.732650 0.320020 12 1 0 2.574001 -1.702339 0.176427 13 1 0 2.451451 -0.129541 1.149048 14 6 0 -1.668558 -1.245053 0.089337 15 1 0 -0.941849 -1.660394 0.755885 16 1 0 -2.381551 -1.883065 -0.389705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511600 2.5484462 1.9996012 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 221.8991573659 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) = -231.681011969 A.U. after 12 cycles Convg = 0.5216D-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 -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88804 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317185 0.400628 0.281819 -0.042073 -0.044339 -0.098916 2 H 0.400628 0.446611 -0.030747 -0.001476 0.001596 0.001028 3 C 0.281819 -0.030747 5.451517 0.384242 0.393328 0.236508 4 H -0.042073 -0.001476 0.384242 0.502356 -0.021672 -0.043271 5 H -0.044339 0.001596 0.393328 -0.021672 0.479994 -0.044394 6 C -0.098916 0.001028 0.236508 -0.043271 -0.044394 5.463028 7 H -0.000809 0.000451 -0.044948 -0.001048 0.003107 0.386110 8 H 0.004156 -0.000035 -0.041278 -0.001256 -0.001189 0.391448 9 C -0.007230 0.000030 -0.097587 0.004474 -0.001990 0.280445 10 H 0.001866 0.000009 0.000554 -0.000025 0.000099 -0.030219 11 C -0.000026 -0.000001 0.000895 -0.000042 0.002390 -0.090657 12 H -0.000005 0.000000 -0.000049 0.000001 -0.000022 0.002511 13 H -0.000007 0.000000 0.000201 -0.000005 0.000373 -0.001907 14 C 0.526300 -0.040269 -0.089498 0.002723 -0.000423 0.000027 15 H -0.052057 0.001899 -0.002345 0.000088 0.001612 -0.000060 16 H -0.051435 -0.001376 0.002529 -0.000053 0.000055 -0.000069 7 8 9 10 11 12 1 C -0.000809 0.004156 -0.007230 0.001866 -0.000026 -0.000005 2 H 0.000451 -0.000035 0.000030 0.000009 -0.000001 0.000000 3 C -0.044948 -0.041278 -0.097587 0.000554 0.000895 -0.000049 4 H -0.001048 -0.001256 0.004474 -0.000025 -0.000042 0.000001 5 H 0.003107 -0.001189 -0.001990 0.000099 0.002390 -0.000022 6 C 0.386110 0.391448 0.280445 -0.030219 -0.090657 0.002511 7 H 0.499938 -0.021795 -0.043151 -0.001119 0.002782 -0.000055 8 H -0.021795 0.486072 -0.044402 0.001646 -0.000216 0.000044 9 C -0.043151 -0.044402 5.305978 0.399025 0.522071 -0.050384 10 H -0.001119 0.001646 0.399025 0.432612 -0.039086 -0.001279 11 C 0.002782 -0.000216 0.522071 -0.039086 5.235909 0.394703 12 H -0.000055 0.000044 -0.050384 -0.001279 0.394703 0.464131 13 H 0.000058 0.001579 -0.054514 0.001931 0.400246 -0.019109 14 C 0.000390 -0.000049 -0.004584 0.000985 -0.000809 0.000004 15 H 0.000026 0.000004 0.002862 -0.000099 0.001705 0.000034 16 H 0.000002 0.000001 0.000096 0.000019 0.000013 0.000000 13 14 15 16 1 C -0.000007 0.526300 -0.052057 -0.051435 2 H 0.000000 -0.040269 0.001899 -0.001376 3 C 0.000201 -0.089498 -0.002345 0.002529 4 H -0.000005 0.002723 0.000088 -0.000053 5 H 0.000373 -0.000423 0.001612 0.000055 6 C -0.001907 0.000027 -0.000060 -0.000069 7 H 0.000058 0.000390 0.000026 0.000002 8 H 0.001579 -0.000049 0.000004 0.000001 9 C -0.054514 -0.004584 0.002862 0.000096 10 H 0.001931 0.000985 -0.000099 0.000019 11 C 0.400246 -0.000809 0.001705 0.000013 12 H -0.019109 0.000004 0.000034 0.000000 13 H 0.467366 -0.000004 0.000009 0.000000 14 C -0.000004 5.231702 0.396629 0.393456 15 H 0.000009 0.396629 0.447794 -0.018188 16 H 0.000000 0.393456 -0.018188 0.467457 Mulliken atomic charges: 1 1 C -0.235057 2 H 0.221652 3 C -0.445141 4 H 0.217038 5 H 0.231472 6 C -0.451613 7 H 0.220061 8 H 0.225271 9 C -0.211140 10 H 0.233080 11 C -0.429876 12 H 0.209473 13 H 0.203783 14 C -0.416582 15 H 0.220086 16 H 0.207493 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013405 3 C 0.003369 6 C -0.006281 9 C 0.021940 11 C -0.016621 14 C 0.010998 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 674.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= -0.7283 XZ= 2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= -0.7283 XZ= 2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7468 YYY= -1.2971 ZZZ= -0.3719 XYY= -0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= 1.1754 YZZ= 0.6917 YYZ= -0.5665 XYZ= 0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9814 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= -5.1990 XXXZ= 29.5842 YYYX= -1.8792 YYYZ= 2.0999 ZZZX= 4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3227 XXYZ= 3.8290 YYXZ= 1.9268 ZZXY= -0.8367 N-N= 2.218991573659D+02 E-N=-9.819917319699D+02 KE= 2.311360657551D+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 -0.043400453 -0.029209294 0.011118783 2 1 0.004500127 0.001635265 -0.000304464 3 6 -0.002902892 0.005885310 -0.027852959 4 1 0.004350785 0.008827352 0.005582961 5 1 -0.004771870 -0.001862293 0.006338137 6 6 -0.019253863 -0.013821946 -0.010919809 7 1 0.008343329 0.003500144 -0.005629966 8 1 0.006546223 -0.002924119 0.006769351 9 6 0.000082740 -0.027414520 0.046764996 10 1 0.000764348 0.003226576 -0.001174460 11 6 0.014410376 0.032435592 -0.040882404 12 1 -0.002032277 -0.002977178 0.004512961 13 1 -0.001085477 -0.004232985 0.003468641 14 6 0.042931978 0.030987701 0.005204387 15 1 -0.004409276 -0.000590389 -0.001675874 16 1 -0.004073798 -0.003465217 -0.001320282 ------------------------------------------------------------------- Cartesian Forces: Max 0.046764996 RMS 0.016843896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042860575 RMS 0.009414258 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=-1.78934448D-02 EMin= 2.36823808D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623302 RMS(Int)= 0.00563326 Iteration 2 RMS(Cart)= 0.00994671 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R2 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R3 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R4 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R5 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R6 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R7 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R8 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R9 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R10 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R11 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R12 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R13 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 R14 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R15 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 A1 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A2 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A3 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A4 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A5 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A6 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A7 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A8 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A9 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A10 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A11 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A12 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A13 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A14 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A15 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A16 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A17 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A18 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A19 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A20 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A21 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 A22 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A23 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A24 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 D1 0.52360 0.00282 0.00000 0.08417 0.08404 0.60764 D2 2.61799 -0.00125 0.00000 0.04256 0.04241 2.66040 D3 -1.57080 0.00274 0.00000 0.09288 0.09328 -1.47752 D4 -2.61799 0.00309 0.00000 0.09331 0.09310 -2.52490 D5 -0.52360 -0.00097 0.00000 0.05169 0.05146 -0.47214 D6 1.57080 0.00302 0.00000 0.10202 0.10234 1.67313 D7 3.14159 0.00102 0.00000 0.02432 0.02438 -3.11721 D8 0.00000 0.00102 0.00000 0.02433 0.02439 0.02439 D9 0.00000 0.00075 0.00000 0.01519 0.01513 0.01512 D10 3.14159 0.00075 0.00000 0.01520 0.01514 -3.12646 D11 1.04720 0.00040 0.00000 -0.03461 -0.03504 1.01215 D12 3.14159 -0.00310 0.00000 -0.07714 -0.07761 3.06398 D13 -1.04720 -0.00332 0.00000 -0.07998 -0.08025 -1.12745 D14 -1.04720 0.00024 0.00000 -0.02791 -0.02775 -1.07495 D15 1.04720 -0.00326 0.00000 -0.07044 -0.07032 0.97688 D16 3.14159 -0.00349 0.00000 -0.07328 -0.07296 3.06863 D17 3.14159 0.00383 0.00000 0.01474 0.01489 -3.12670 D18 -1.04720 0.00033 0.00000 -0.02779 -0.02767 -1.07487 D19 1.04720 0.00011 0.00000 -0.03063 -0.03031 1.01689 D20 1.57080 -0.00103 0.00000 -0.03327 -0.03255 1.53824 D21 -1.57080 -0.00075 0.00000 -0.02375 -0.02311 -1.59391 D22 -0.52360 -0.00308 0.00000 -0.06494 -0.06519 -0.58879 D23 2.61799 -0.00279 0.00000 -0.05542 -0.05575 2.56225 D24 -2.61799 0.00165 0.00000 -0.01645 -0.01679 -2.63478 D25 0.52360 0.00193 0.00000 -0.00693 -0.00735 0.51625 D26 3.14159 -0.00078 0.00000 -0.01912 -0.01918 3.12242 D27 0.00000 -0.00084 0.00000 -0.02043 -0.02049 -0.02049 D28 0.00000 -0.00050 0.00000 -0.00960 -0.00954 -0.00954 D29 -3.14159 -0.00056 0.00000 -0.01091 -0.01085 3.13074 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.561807 0.001800 NO RMS Displacement 0.171235 0.001200 NO Predicted change in Energy=-1.011280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702550 0.142688 0.305062 2 1 0 -3.241447 0.850119 -0.358337 3 6 0 -2.913659 -0.246943 1.550502 4 1 0 -2.362776 0.626294 1.883853 5 1 0 -3.598701 -0.534985 2.335555 6 6 0 -1.882327 -1.396678 1.307386 7 1 0 -1.195448 -1.084693 0.528962 8 1 0 -1.311149 -1.560223 2.212910 9 6 0 -2.522738 -2.724021 0.929566 10 1 0 -2.710202 -2.904773 -0.109018 11 6 0 -2.855933 -3.632563 1.819591 12 1 0 -3.322372 -4.553396 1.527300 13 1 0 -2.668231 -3.476564 2.864961 14 6 0 -4.895896 -0.325116 0.013546 15 1 0 -5.391586 -1.014757 0.666229 16 1 0 -5.403453 -0.028569 -0.884529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073859 0.000000 3 C 1.524888 2.225906 0.000000 4 H 2.126370 2.418590 1.084960 0.000000 5 H 2.143111 3.050115 1.080999 1.755025 0.000000 6 C 2.586022 3.109653 1.563535 2.157675 2.178437 7 H 2.800385 2.952442 2.167398 2.475047 3.056400 8 H 3.501227 4.018348 2.175207 2.448480 2.509791 9 C 3.162275 3.866487 2.583466 3.487243 2.815384 10 H 3.231600 3.800474 3.139978 4.069481 3.518702 11 C 4.154886 4.998644 3.396787 4.287796 3.226905 12 H 4.867402 5.723649 4.325866 5.279881 4.108195 13 H 4.552129 5.425718 3.495495 4.229576 3.130325 14 C 1.314494 2.063171 2.509503 3.289365 2.668049 15 H 2.079173 3.024995 2.740730 3.653675 2.496251 16 H 2.082673 2.392329 3.489432 4.163952 3.725927 6 7 8 9 10 6 C 0.000000 7 H 1.084011 0.000000 8 H 1.083036 1.753624 0.000000 9 C 1.521418 2.146992 2.114083 0.000000 10 H 2.228436 2.452384 3.025973 1.070733 0.000000 11 C 2.491875 3.303721 2.614507 1.314767 2.066506 12 H 3.476630 4.189556 3.670717 2.084062 2.402134 13 H 2.714702 3.653358 2.437047 2.081644 3.028738 14 C 3.450197 3.812600 4.383275 3.496529 3.383328 15 H 3.587735 4.198964 4.397695 3.349809 3.370903 16 H 4.367440 4.562966 5.356029 4.342225 4.015914 11 12 13 14 15 11 C 0.000000 12 H 1.072815 0.000000 13 H 1.073483 1.837609 0.000000 14 C 4.285143 4.758758 4.798404 0.000000 15 H 3.822655 4.188682 4.279203 1.071125 0.000000 16 H 5.175993 5.533704 5.781763 1.073356 1.837813 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 -1.746095 0.136198 -0.160527 2 1 0 -2.365170 0.656292 -0.867224 3 6 0 -0.649933 0.948025 0.521125 4 1 0 -1.023680 1.955715 0.669487 5 1 0 -0.434891 0.520657 1.490492 6 6 0 0.669450 1.047087 -0.311975 7 1 0 0.437555 1.490976 -1.273364 8 1 0 1.365680 1.700055 0.199751 9 6 0 1.367273 -0.289519 -0.515051 10 1 0 1.077689 -0.874664 -1.363705 11 6 0 2.287483 -0.744228 0.306574 12 1 0 2.751575 -1.698610 0.149392 13 1 0 2.600129 -0.170008 1.157979 14 6 0 -1.973331 -1.136933 0.074836 15 1 0 -1.387732 -1.677770 0.790292 16 1 0 -2.750234 -1.666422 -0.443003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692218 2.1837260 1.8079040 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 218.8769614697 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) = -231.689122764 A.U. after 13 cycles Convg = 0.2005D-08 -V/T = 2.0019 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 0.004407688 -0.004167097 0.005332248 2 1 0.003610941 -0.000535255 -0.000907112 3 6 -0.000069774 0.001835264 -0.007236199 4 1 0.000102700 -0.000395764 0.002742841 5 1 0.000161433 -0.002048310 0.001207840 6 6 -0.003711926 -0.002650971 -0.003621316 7 1 0.001016132 -0.000101182 0.000110702 8 1 0.000999764 0.004303006 0.001390048 9 6 -0.000008004 0.007452706 0.002095467 10 1 -0.001485004 0.001805388 -0.002750829 11 6 0.000082440 -0.000451631 -0.001919437 12 1 0.000051965 -0.001066229 0.002342820 13 1 -0.001002717 -0.002440992 0.001670604 14 6 0.001017144 0.001448791 -0.000637105 15 1 -0.002994554 -0.001878348 -0.000687419 16 1 -0.002178228 -0.001109377 0.000866848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007452706 RMS 0.002587553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007893961 RMS 0.002649262 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= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01293982D-03 EMin= 2.35427118D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110718 RMS(Int)= 0.00454728 Iteration 2 RMS(Cart)= 0.00572054 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R2 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R3 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R4 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R5 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R6 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R7 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R8 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R9 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R10 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R11 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R12 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R13 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 R14 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R15 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 A1 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A2 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A3 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A4 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A5 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A6 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A7 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A8 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A9 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A10 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A11 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A12 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A13 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A14 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A15 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A16 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A17 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A18 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A19 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A20 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A21 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 A22 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A23 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A24 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 D1 0.60764 0.00010 -0.00473 0.14078 0.13579 0.74343 D2 2.66040 0.00239 -0.00239 0.15534 0.15299 2.81339 D3 -1.47752 0.00038 -0.00525 0.13407 0.12873 -1.34879 D4 -2.52490 -0.00047 -0.00524 0.10865 0.10336 -2.42153 D5 -0.47214 0.00183 -0.00290 0.12321 0.12056 -0.35157 D6 1.67313 -0.00018 -0.00576 0.10193 0.09630 1.76944 D7 -3.11721 -0.00073 -0.00137 -0.02749 -0.02902 3.13695 D8 0.02439 -0.00070 -0.00137 -0.02675 -0.02828 -0.00389 D9 0.01512 -0.00017 -0.00085 0.00520 0.00450 0.01962 D10 -3.12646 -0.00015 -0.00085 0.00594 0.00524 -3.12122 D11 1.01215 0.00028 0.00197 -0.01239 -0.01044 1.00172 D12 3.06398 -0.00033 0.00437 -0.02687 -0.02259 3.04139 D13 -1.12745 0.00149 0.00451 0.00060 0.00504 -1.12241 D14 -1.07495 -0.00069 0.00156 -0.03150 -0.02992 -1.10487 D15 0.97688 -0.00130 0.00396 -0.04598 -0.04208 0.93480 D16 3.06863 0.00052 0.00410 -0.01851 -0.01445 3.05418 D17 -3.12670 -0.00048 -0.00084 -0.02290 -0.02361 3.13288 D18 -1.07487 -0.00109 0.00156 -0.03738 -0.03576 -1.11064 D19 1.01689 0.00073 0.00171 -0.00991 -0.00813 1.00875 D20 1.53824 -0.00076 0.00183 -0.15298 -0.15101 1.38723 D21 -1.59391 -0.00049 0.00130 -0.13469 -0.13333 -1.72724 D22 -0.58879 0.00030 0.00367 -0.13636 -0.13255 -0.72134 D23 2.56225 0.00057 0.00314 -0.11807 -0.11487 2.44738 D24 -2.63478 -0.00226 0.00094 -0.15108 -0.15030 -2.78508 D25 0.51625 -0.00198 0.00041 -0.13279 -0.13261 0.38364 D26 3.12242 0.00009 0.00108 -0.00416 -0.00314 3.11928 D27 -0.02049 -0.00012 0.00115 -0.01087 -0.00977 -0.03026 D28 -0.00954 0.00038 0.00054 0.01465 0.01524 0.00570 D29 3.13074 0.00017 0.00061 0.00794 0.00861 3.13935 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.300082 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678571 0.101416 0.285059 2 1 0 -3.135806 0.699911 -0.426313 3 6 0 -2.931488 -0.243399 1.553489 4 1 0 -2.395122 0.633448 1.907108 5 1 0 -3.630062 -0.544122 2.325451 6 6 0 -1.898951 -1.382061 1.334555 7 1 0 -1.209371 -1.075223 0.553806 8 1 0 -1.326426 -1.514529 2.247265 9 6 0 -2.560907 -2.688885 0.956090 10 1 0 -2.863875 -2.789870 -0.069570 11 6 0 -2.800634 -3.662180 1.807574 12 1 0 -3.290880 -4.568848 1.507936 13 1 0 -2.509434 -3.595380 2.840453 14 6 0 -4.899723 -0.297212 0.003962 15 1 0 -5.468638 -0.898706 0.688187 16 1 0 -5.378579 -0.038545 -0.921513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076495 0.000000 3 C 1.511934 2.202543 0.000000 4 H 2.135729 2.449057 1.087012 0.000000 5 H 2.140624 3.060084 1.083681 1.756917 0.000000 6 C 2.543461 2.994174 1.552616 2.153202 2.163507 7 H 2.748391 2.796943 2.158004 2.481328 3.046397 8 H 3.463251 3.914795 2.161786 2.423143 2.500907 9 C 3.079811 3.704793 2.544527 3.459742 2.760117 10 H 3.024735 3.518492 3.020498 3.980715 3.371432 11 C 4.153730 4.912274 3.430706 4.315874 3.267787 12 H 4.843252 5.614730 4.340593 5.293921 4.120897 13 H 4.643621 5.432645 3.615271 4.332111 3.291080 14 C 1.314965 2.071423 2.505570 3.280414 2.657502 15 H 2.089760 3.039703 2.759585 3.644141 2.487313 16 H 2.089362 2.412586 3.486525 4.165775 3.722324 6 7 8 9 10 6 C 0.000000 7 H 1.085928 0.000000 8 H 1.085527 1.753423 0.000000 9 C 1.513013 2.142985 2.137799 0.000000 10 H 2.210107 2.462924 3.059080 1.074229 0.000000 11 C 2.497143 3.285787 2.641784 1.315217 2.070892 12 H 3.481830 4.177135 3.706016 2.090850 2.415703 13 H 2.745760 3.642816 2.466034 2.091699 3.040183 14 C 3.457168 3.811342 4.391209 3.478033 3.219228 15 H 3.659794 4.265041 4.468543 3.425116 3.306885 16 H 4.359208 4.542418 5.351600 4.299880 3.823523 11 12 13 14 15 11 C 0.000000 12 H 1.073392 0.000000 13 H 1.075220 1.825897 0.000000 14 C 4.356857 4.805953 4.963575 0.000000 15 H 4.001008 4.345637 4.545458 1.074069 0.000000 16 H 5.217705 5.548364 5.919075 1.073645 1.827326 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 -1.707746 0.138434 -0.188851 2 1 0 -2.216610 0.638615 -0.994901 3 6 0 -0.647020 0.951281 0.518315 4 1 0 -1.012011 1.962916 0.676341 5 1 0 -0.431057 0.516648 1.487242 6 6 0 0.668656 1.037999 -0.301497 7 1 0 0.440593 1.466137 -1.273054 8 1 0 1.351611 1.713115 0.204627 9 6 0 1.325324 -0.314238 -0.473116 10 1 0 0.913357 -0.950675 -1.234167 11 6 0 2.326197 -0.741577 0.265418 12 1 0 2.755119 -1.716021 0.128837 13 1 0 2.763826 -0.130443 1.034245 14 6 0 -2.012099 -1.107747 0.100172 15 1 0 -1.521805 -1.638779 0.894680 16 1 0 -2.762897 -1.646422 -0.446497 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956838 2.1802591 1.8050176 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 219.4876757408 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) = -231.691276257 A.U. after 13 cycles Convg = 0.2787D-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 0.003082298 -0.000054310 0.000753120 2 1 0.000302545 -0.000320883 -0.000441268 3 6 -0.001697447 0.001070188 0.000011587 4 1 -0.001408660 -0.000140022 0.000131027 5 1 0.000458125 -0.000496118 -0.000107042 6 6 0.001147408 -0.001026825 -0.000923952 7 1 0.000564044 -0.000899562 0.000264404 8 1 -0.000439620 0.000145832 -0.000552589 9 6 0.000566637 0.002580358 -0.000045283 10 1 -0.000712919 0.000765869 0.000150161 11 6 0.000740456 -0.001575828 0.000750231 12 1 -0.000139829 -0.000043893 0.000237073 13 1 -0.000161980 -0.000320963 -0.000035630 14 6 -0.001594704 0.000447552 -0.000365967 15 1 -0.000423676 0.000167492 0.000041448 16 1 -0.000282678 -0.000298887 0.000132680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082298 RMS 0.000879059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002082062 RMS 0.000629244 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= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928036D-03 EMin= 1.90173956D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761834 RMS(Int)= 0.01037947 Iteration 2 RMS(Cart)= 0.01525290 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R2 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R3 2.48492 0.00208 0.00042 0.00813 0.00856 2.49348 R4 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R5 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R6 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R7 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R8 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R9 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R10 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R11 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R12 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R13 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 R14 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R15 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 A1 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A2 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A3 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A4 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A5 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A6 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A7 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A8 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A9 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A10 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A11 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A12 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A13 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A14 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A15 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A16 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A17 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A18 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A19 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A20 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A21 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 A22 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A23 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A24 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 D1 0.74343 0.00062 0.06438 0.13215 0.19642 0.93985 D2 2.81339 0.00051 0.07254 0.12639 0.19896 3.01235 D3 -1.34879 0.00046 0.06104 0.13547 0.19645 -1.15233 D4 -2.42153 0.00080 0.04901 0.16010 0.20908 -2.21245 D5 -0.35157 0.00069 0.05716 0.15434 0.21162 -0.13995 D6 1.76944 0.00064 0.04566 0.16342 0.20912 1.97855 D7 3.13695 0.00036 -0.01376 0.03008 0.01626 -3.12997 D8 -0.00389 0.00017 -0.01341 0.02066 0.00718 0.00330 D9 0.01962 0.00017 0.00213 0.00094 0.00313 0.02276 D10 -3.12122 -0.00002 0.00249 -0.00849 -0.00594 -3.12716 D11 1.00172 -0.00060 -0.00495 -0.05147 -0.05647 0.94525 D12 3.04139 -0.00029 -0.01071 -0.04192 -0.05270 2.98869 D13 -1.12241 -0.00042 0.00239 -0.05114 -0.04881 -1.17122 D14 -1.10487 -0.00014 -0.01419 -0.03740 -0.05158 -1.15645 D15 0.93480 0.00017 -0.01995 -0.02786 -0.04781 0.88699 D16 3.05418 0.00004 -0.00685 -0.03708 -0.04392 3.01026 D17 3.13288 -0.00022 -0.01119 -0.04156 -0.05270 3.08018 D18 -1.11064 0.00008 -0.01696 -0.03202 -0.04893 -1.15956 D19 1.00875 -0.00005 -0.00386 -0.04124 -0.04504 0.96371 D20 1.38723 -0.00061 -0.07160 -0.14156 -0.21305 1.17419 D21 -1.72724 -0.00061 -0.06322 -0.14754 -0.21069 -1.93793 D22 -0.72134 -0.00077 -0.06285 -0.14756 -0.21037 -0.93171 D23 2.44738 -0.00077 -0.05446 -0.15355 -0.20801 2.23936 D24 -2.78508 -0.00051 -0.07126 -0.14015 -0.21150 -2.99658 D25 0.38364 -0.00050 -0.06288 -0.14613 -0.20914 0.17449 D26 3.11928 -0.00014 -0.00149 -0.00450 -0.00602 3.11326 D27 -0.03026 0.00000 -0.00463 0.00427 -0.00040 -0.03066 D28 0.00570 -0.00013 0.00723 -0.01069 -0.00343 0.00227 D29 3.13935 0.00001 0.00408 -0.00192 0.00219 3.14154 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.604671 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.661683 0.068602 0.233454 2 1 0 -3.021918 0.508022 -0.513772 3 6 0 -2.994375 -0.264618 1.544453 4 1 0 -2.494752 0.618859 1.928956 5 1 0 -3.728227 -0.578170 2.277079 6 6 0 -1.938960 -1.390413 1.372754 7 1 0 -1.240466 -1.100961 0.593796 8 1 0 -1.377165 -1.492354 2.294357 9 6 0 -2.591730 -2.702156 1.015430 10 1 0 -3.057722 -2.745636 0.047780 11 6 0 -2.643702 -3.747855 1.818623 12 1 0 -3.140595 -4.656578 1.536435 13 1 0 -2.189599 -3.741789 2.793253 14 6 0 -4.933666 -0.151875 -0.039507 15 1 0 -5.603768 -0.578728 0.684523 16 1 0 -5.360139 0.091466 -0.994074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077374 0.000000 3 C 1.508328 2.198641 0.000000 4 H 2.130549 2.501422 1.085355 0.000000 5 H 2.144561 3.076936 1.083325 1.753718 0.000000 6 C 2.528735 2.887185 1.552673 2.157646 2.163103 7 H 2.712935 2.643692 2.163196 2.512701 3.048886 8 H 3.450061 3.819988 2.164500 2.416555 2.522602 9 C 3.071382 3.581727 2.526575 3.445732 2.719319 10 H 2.884298 3.301956 2.898189 3.895585 3.180764 11 C 4.256100 4.867813 3.511564 4.370646 3.381313 12 H 4.929159 5.557925 4.394401 5.329298 4.186559 13 H 4.820652 5.448859 3.781255 4.455937 3.555601 14 C 1.319492 2.077299 2.506490 3.227565 2.646012 15 H 2.096233 3.046783 2.765335 3.556516 2.460465 16 H 2.095734 2.423114 3.488231 4.127068 3.716449 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084139 1.750366 0.000000 9 C 1.508131 2.137174 2.138794 0.000000 10 H 2.200867 2.511078 3.072799 1.074889 0.000000 11 C 2.500599 3.236560 2.630157 1.319586 2.076473 12 H 3.484043 4.140226 3.700871 2.095821 2.423770 13 H 2.758552 3.565451 2.443134 2.098381 3.046897 14 C 3.535070 3.865432 4.460101 3.619598 3.202246 15 H 3.816190 4.395380 4.614157 3.700111 3.403422 16 H 4.416141 4.573284 5.402439 4.416619 3.799438 11 12 13 14 15 11 C 0.000000 12 H 1.073457 0.000000 13 H 1.075245 1.822313 0.000000 14 C 4.650554 5.098141 5.333096 0.000000 15 H 4.482359 4.839611 5.109623 1.074923 0.000000 16 H 5.480025 5.820117 6.252201 1.073449 1.823788 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 -1.689728 0.147927 -0.253591 2 1 0 -2.024376 0.602088 -1.171461 3 6 0 -0.642017 0.920463 0.508343 4 1 0 -0.994446 1.932639 0.679481 5 1 0 -0.457981 0.463773 1.473309 6 6 0 0.693850 0.991946 -0.279783 7 1 0 0.496607 1.392121 -1.269433 8 1 0 1.365013 1.679055 0.222988 9 6 0 1.334655 -0.368450 -0.394460 10 1 0 0.808960 -1.084774 -0.999366 11 6 0 2.451018 -0.716416 0.217062 12 1 0 2.862076 -1.704230 0.130081 13 1 0 3.004244 -0.027759 0.830123 14 6 0 -2.189082 -1.013719 0.123610 15 1 0 -1.886857 -1.491384 1.037917 16 1 0 -2.925416 -1.532034 -0.460732 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6197993 2.0231026 1.7196596 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 218.4328880200 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) = -231.692393840 A.U. after 13 cycles Convg = 0.3219D-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 -0.005335943 -0.000154682 -0.000175203 2 1 -0.000115085 -0.000645170 -0.000046265 3 6 0.000643648 0.000248438 -0.000807303 4 1 0.000164663 0.000941281 0.000159573 5 1 -0.000349164 -0.000045140 -0.000463410 6 6 0.000028461 -0.000328566 0.000510630 7 1 0.000498580 0.000332516 -0.000435777 8 1 -0.000135736 -0.000831280 0.000175309 9 6 0.000421426 -0.004218203 0.003512775 10 1 -0.000374377 0.000196278 0.000485524 11 6 0.000480998 0.002516051 -0.002365257 12 1 0.000041473 0.000090493 -0.000548130 13 1 -0.000080705 0.000565104 -0.000288662 14 6 0.003088901 0.001377673 0.000561732 15 1 0.000749071 -0.000316045 -0.000142636 16 1 0.000273789 0.000271254 -0.000132900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335943 RMS 0.001363401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004479749 RMS 0.000943945 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= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03578946D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28172 -0.28172 Iteration 1 RMS(Cart)= 0.11248727 RMS(Int)= 0.00562877 Iteration 2 RMS(Cart)= 0.00843127 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R2 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R3 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R4 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R5 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R6 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R7 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R8 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R9 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R10 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R11 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R12 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R13 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 R14 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R15 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 A1 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A2 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A3 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A4 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A5 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A6 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A7 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A8 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A9 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A10 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A11 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A12 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A13 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A14 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A15 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A16 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A17 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A18 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A19 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A20 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A21 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 A22 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A23 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A24 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 D1 0.93985 0.00045 0.05533 0.02209 0.07742 1.01727 D2 3.01235 -0.00018 0.05605 0.01791 0.07397 3.08632 D3 -1.15233 0.00018 0.05534 0.01648 0.07182 -1.08051 D4 -2.21245 0.00043 0.05890 0.01222 0.07112 -2.14133 D5 -0.13995 -0.00020 0.05962 0.00804 0.06767 -0.07228 D6 1.97855 0.00015 0.05891 0.00661 0.06551 2.04407 D7 -3.12997 -0.00045 0.00458 -0.02985 -0.02527 3.12794 D8 0.00330 -0.00013 0.00202 -0.01411 -0.01209 -0.00879 D9 0.02276 -0.00043 0.00088 -0.01957 -0.01869 0.00407 D10 -3.12716 -0.00011 -0.00167 -0.00383 -0.00551 -3.13266 D11 0.94525 0.00007 -0.01591 0.01238 -0.00353 0.94172 D12 2.98869 0.00008 -0.01485 0.01204 -0.00281 2.98588 D13 -1.17122 -0.00024 -0.01375 0.01185 -0.00190 -1.17312 D14 -1.15645 0.00005 -0.01453 0.00830 -0.00623 -1.16269 D15 0.88699 0.00006 -0.01347 0.00796 -0.00551 0.88148 D16 3.01026 -0.00025 -0.01237 0.00777 -0.00460 3.00566 D17 3.08018 0.00002 -0.01485 0.00723 -0.00762 3.07256 D18 -1.15956 0.00003 -0.01378 0.00689 -0.00689 -1.16646 D19 0.96371 -0.00029 -0.01269 0.00670 -0.00598 0.95773 D20 1.17419 -0.00052 -0.06002 -0.13868 -0.19869 0.97549 D21 -1.93793 -0.00060 -0.05935 -0.14553 -0.20487 -2.14279 D22 -0.93171 -0.00039 -0.05927 -0.13498 -0.19425 -1.12596 D23 2.23936 -0.00047 -0.05860 -0.14182 -0.20043 2.03894 D24 -2.99658 0.00010 -0.05958 -0.13282 -0.19241 3.09420 D25 0.17449 0.00002 -0.05892 -0.13966 -0.19858 -0.02409 D26 3.11326 0.00023 -0.00170 0.01481 0.01311 3.12637 D27 -0.03066 0.00017 -0.00011 0.01055 0.01044 -0.02022 D28 0.00227 0.00015 -0.00097 0.00773 0.00675 0.00903 D29 3.14154 0.00009 0.00062 0.00347 0.00408 -3.13756 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.451289 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658721 0.060059 0.204870 2 1 0 -2.980000 0.407790 -0.556153 3 6 0 -3.023894 -0.253906 1.535482 4 1 0 -2.523453 0.633980 1.912743 5 1 0 -3.780702 -0.541849 2.255297 6 6 0 -1.979760 -1.399942 1.416475 7 1 0 -1.262675 -1.136999 0.643090 8 1 0 -1.435606 -1.489609 2.350120 9 6 0 -2.640793 -2.711342 1.079222 10 1 0 -3.244620 -2.710332 0.189806 11 6 0 -2.541651 -3.805568 1.802286 12 1 0 -3.043354 -4.714162 1.527678 13 1 0 -1.950787 -3.844462 2.699425 14 6 0 -4.936629 -0.077916 -0.075367 15 1 0 -5.641451 -0.433776 0.653770 16 1 0 -5.334371 0.153850 -1.045206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077374 0.000000 3 C 1.507351 2.194243 0.000000 4 H 2.129565 2.520921 1.086788 0.000000 5 H 2.140426 3.073628 1.083422 1.755162 0.000000 6 C 2.533476 2.856508 1.554920 2.163035 2.164102 7 H 2.714042 2.602646 2.162894 2.517528 3.048586 8 H 3.456271 3.798908 2.171003 2.425765 2.531148 9 C 3.079177 3.538149 2.528623 3.449595 2.718317 10 H 2.801210 3.217012 2.809554 3.830537 3.042361 11 C 4.329279 4.848378 3.594168 4.440959 3.520273 12 H 4.992162 5.529987 4.460305 5.387132 4.298988 13 H 4.938130 5.453413 3.924082 4.582931 3.801722 14 C 1.315529 2.072549 2.506863 3.206679 2.642612 15 H 2.092032 3.042279 2.767918 3.528034 2.457429 16 H 2.092675 2.417999 3.487767 4.108680 3.713652 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084360 1.751626 0.000000 9 C 1.506809 2.137283 2.135484 0.000000 10 H 2.195839 2.570788 3.070774 1.075020 0.000000 11 C 2.500321 3.178172 2.624333 1.315288 2.072149 12 H 3.482477 4.092604 3.695809 2.091520 2.417798 13 H 2.760883 3.468771 2.435726 2.094070 3.042769 14 C 3.566009 3.890472 4.486984 3.679521 3.140514 15 H 3.863052 4.434897 4.656341 3.791077 3.338079 16 H 4.441572 4.592967 5.424902 4.469662 3.754445 11 12 13 14 15 11 C 0.000000 12 H 1.073619 0.000000 13 H 1.074938 1.822929 0.000000 14 C 4.812160 5.258234 5.549918 0.000000 15 H 4.721951 5.082866 5.425724 1.074733 0.000000 16 H 5.620008 5.963726 6.438742 1.073547 1.823766 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 -1.690505 0.133402 -0.290526 2 1 0 -1.934335 0.524632 -1.264292 3 6 0 -0.663561 0.923768 0.479419 4 1 0 -1.017063 1.943555 0.606620 5 1 0 -0.519051 0.495258 1.463949 6 6 0 0.703940 0.960558 -0.259746 7 1 0 0.542087 1.325289 -1.270810 8 1 0 1.364041 1.661525 0.239001 9 6 0 1.341369 -0.404124 -0.302175 10 1 0 0.741633 -1.181986 -0.739114 11 6 0 2.535242 -0.686021 0.172362 12 1 0 2.941979 -1.678759 0.131198 13 1 0 3.162517 0.063607 0.619660 14 6 0 -2.268332 -0.970463 0.131629 15 1 0 -2.041432 -1.397502 1.091424 16 1 0 -2.989287 -1.498335 -0.463416 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981937 1.9418630 1.6645095 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 217.8976682938 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) = -231.692610712 A.U. after 13 cycles Convg = 0.1808D-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 0.001170742 0.000136682 -0.000886027 2 1 -0.000253174 0.000608600 0.000071957 3 6 0.000816547 -0.000961014 0.001026456 4 1 0.000005379 -0.000139092 -0.000163099 5 1 -0.000307392 0.000412074 0.000170450 6 6 -0.000353945 0.001466115 -0.000000331 7 1 0.000057882 -0.000107797 -0.000229663 8 1 -0.000048504 -0.000117338 -0.000068681 9 6 -0.000461117 -0.000111199 -0.000465154 10 1 0.000244965 -0.000017716 -0.000138313 11 6 0.000539058 -0.001577269 0.000922787 12 1 -0.000011917 0.000165323 -0.000264429 13 1 -0.000189372 0.000273486 0.000099181 14 6 -0.001679943 -0.000675383 -0.000254709 15 1 0.000154061 0.000466092 0.000200822 16 1 0.000316731 0.000178436 -0.000021246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679943 RMS 0.000578906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001801655 RMS 0.000452386 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= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24269 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22829190D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77600 0.23505 -0.01105 Iteration 1 RMS(Cart)= 0.02277034 RMS(Int)= 0.00021056 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R2 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R3 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R4 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R5 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R6 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R7 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R8 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R9 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R10 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R11 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R12 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R13 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 R14 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R15 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 A1 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A2 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A3 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A4 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A5 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A6 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A7 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A8 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A9 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A10 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A11 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A12 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A13 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A14 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A15 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A16 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A17 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A18 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A19 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A20 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A21 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 A22 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A23 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A24 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 D1 1.01727 -0.00010 -0.01517 0.00191 -0.01326 1.00401 D2 3.08632 -0.00051 -0.01437 -0.00172 -0.01609 3.07023 D3 -1.08051 0.00012 -0.01392 0.00460 -0.00932 -1.08983 D4 -2.14133 0.00022 -0.01362 0.01692 0.00331 -2.13803 D5 -0.07228 -0.00018 -0.01282 0.01329 0.00048 -0.07180 D6 2.04407 0.00045 -0.01236 0.01961 0.00725 2.05132 D7 3.12794 0.00058 0.00584 0.01120 0.01704 -3.13821 D8 -0.00879 0.00008 0.00279 0.00168 0.00446 -0.00433 D9 0.00407 0.00024 0.00422 -0.00445 -0.00023 0.00384 D10 -3.13266 -0.00026 0.00117 -0.01398 -0.01280 3.13772 D11 0.94172 -0.00010 0.00017 -0.01759 -0.01743 0.92429 D12 2.98588 -0.00026 0.00005 -0.01896 -0.01892 2.96697 D13 -1.17312 -0.00030 -0.00011 -0.02008 -0.02020 -1.19332 D14 -1.16269 0.00010 0.00083 -0.01478 -0.01395 -1.17664 D15 0.88148 -0.00006 0.00071 -0.01614 -0.01543 0.86604 D16 3.00566 -0.00010 0.00055 -0.01726 -0.01672 2.98894 D17 3.07256 0.00019 0.00112 -0.01439 -0.01326 3.05930 D18 -1.16646 0.00003 0.00100 -0.01576 -0.01475 -1.18121 D19 0.95773 -0.00001 0.00084 -0.01688 -0.01603 0.94169 D20 0.97549 0.00032 0.04215 -0.00266 0.03950 1.01499 D21 -2.14279 0.00013 0.04356 -0.01610 0.02746 -2.11533 D22 -1.12596 -0.00007 0.04119 -0.00513 0.03606 -1.08990 D23 2.03894 -0.00026 0.04260 -0.01857 0.02403 2.06296 D24 3.09420 0.00037 0.04076 -0.00249 0.03828 3.13247 D25 -0.02409 0.00017 0.04217 -0.01593 0.02624 0.00215 D26 3.12637 0.00017 -0.00300 0.01312 0.01011 3.13648 D27 -0.02022 0.00034 -0.00234 0.01628 0.01393 -0.00628 D28 0.00903 -0.00003 -0.00155 -0.00086 -0.00241 0.00661 D29 -3.13756 0.00014 -0.00089 0.00230 0.00141 -3.13615 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.071634 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.661840 0.067212 0.203498 2 1 0 -2.985740 0.435508 -0.549928 3 6 0 -3.028014 -0.264214 1.532566 4 1 0 -2.527664 0.619571 1.918774 5 1 0 -3.786653 -0.557064 2.248569 6 6 0 -1.980964 -1.405352 1.404533 7 1 0 -1.271816 -1.139617 0.624803 8 1 0 -1.428876 -1.489434 2.333820 9 6 0 -2.632522 -2.726373 1.076565 10 1 0 -3.214319 -2.745252 0.172814 11 6 0 -2.538078 -3.809778 1.818752 12 1 0 -3.024630 -4.726721 1.545144 13 1 0 -1.969704 -3.827031 2.730851 14 6 0 -4.941800 -0.063173 -0.076678 15 1 0 -5.646232 -0.424224 0.649985 16 1 0 -5.339615 0.191757 -1.040528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077221 0.000000 3 C 1.509305 2.197312 0.000000 4 H 2.129232 2.517579 1.086547 0.000000 5 H 2.141872 3.075426 1.083492 1.754506 0.000000 6 C 2.536981 2.866750 1.553995 2.159545 2.166218 7 H 2.710378 2.607402 2.162081 2.519178 3.049654 8 H 3.456522 3.800688 2.168043 2.414021 2.536866 9 C 3.102557 3.573197 2.535069 3.451906 2.722409 10 H 2.848012 3.269838 2.835345 3.852519 3.069933 11 C 4.347752 4.881957 3.590677 4.430491 3.510531 12 H 5.018749 5.571306 4.462525 5.382324 4.296687 13 H 4.941252 5.474037 3.905070 4.554454 3.771814 14 C 1.316737 2.073360 2.508518 3.205624 2.642928 15 H 2.092528 3.042557 2.767602 3.524884 2.455840 16 H 2.092377 2.416781 3.488871 4.104579 3.713568 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 H 1.084179 1.751507 0.000000 9 C 1.509035 2.138552 2.135291 0.000000 10 H 2.198551 2.560405 3.071616 1.074993 0.000000 11 C 2.502643 3.187271 2.622903 1.316635 2.073555 12 H 3.484322 4.097157 3.694383 2.091580 2.417745 13 H 2.761118 3.484921 2.431972 2.094621 3.043495 14 C 3.572392 3.888392 4.492811 3.708824 3.199998 15 H 3.868610 4.432600 4.664339 3.816322 3.395448 16 H 4.450799 4.592698 5.431989 4.508427 3.822971 11 12 13 14 15 11 C 0.000000 12 H 1.073489 0.000000 13 H 1.074835 1.824339 0.000000 14 C 4.838139 5.296653 5.557176 0.000000 15 H 4.742216 5.117185 5.424570 1.074534 0.000000 16 H 5.660069 6.019658 6.459896 1.073430 1.825180 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 -1.699363 0.137129 -0.287323 2 1 0 -1.959024 0.546555 -1.249275 3 6 0 -0.658949 0.912073 0.484040 4 1 0 -1.006058 1.932082 0.624324 5 1 0 -0.511975 0.472611 1.463441 6 6 0 0.702190 0.954626 -0.264554 7 1 0 0.531422 1.318296 -1.274538 8 1 0 1.360012 1.660259 0.230214 9 6 0 1.355381 -0.404865 -0.312658 10 1 0 0.776618 -1.181654 -0.778751 11 6 0 2.545575 -0.678855 0.179173 12 1 0 2.966587 -1.664832 0.124613 13 1 0 3.150480 0.070573 0.656369 14 6 0 -2.283784 -0.966193 0.130923 15 1 0 -2.052699 -1.402084 1.085502 16 1 0 -3.021665 -1.475295 -0.459499 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486899 1.9209195 1.6545066 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 217.5651336952 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) = -231.692653095 A.U. after 10 cycles Convg = 0.8352D-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 -0.000487325 0.000403576 0.000235154 2 1 0.000025190 -0.000123475 -0.000046793 3 6 0.000320713 -0.000602613 -0.000310285 4 1 -0.000043481 0.000166672 -0.000102595 5 1 -0.000095168 0.000110300 0.000060663 6 6 -0.000831180 0.000217317 0.000436146 7 1 0.000034767 -0.000231426 -0.000135296 8 1 0.000138927 -0.000213335 0.000054272 9 6 0.000816214 -0.000263390 -0.000040002 10 1 -0.000089588 0.000124037 -0.000055998 11 6 -0.000107713 0.000394111 -0.000090448 12 1 -0.000119625 0.000059839 0.000038276 13 1 0.000080374 0.000004132 -0.000082241 14 6 0.000235740 0.000222699 0.000177658 15 1 0.000058370 -0.000062537 -0.000045695 16 1 0.000063784 -0.000205907 -0.000092817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831180 RMS 0.000263901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479221 RMS 0.000137461 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= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0484D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00305 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83591410D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107418 RMS(Int)= 0.00003787 Iteration 2 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R2 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R3 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R4 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R5 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R6 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R7 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R8 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R9 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R10 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R11 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R12 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R13 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 R14 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R15 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 A1 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A2 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A3 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A4 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A5 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A6 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A7 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A8 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A9 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A10 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A11 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A12 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A13 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A14 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A15 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A16 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A17 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A18 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A19 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A20 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A21 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 A22 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A23 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A24 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 D1 1.00401 0.00015 -0.00706 0.00738 0.00032 1.00432 D2 3.07023 0.00000 -0.00630 0.00478 -0.00153 3.06870 D3 -1.08983 0.00007 -0.00784 0.00842 0.00058 -1.08925 D4 -2.13803 -0.00001 -0.01148 0.00537 -0.00611 -2.14414 D5 -0.07180 -0.00016 -0.01072 0.00277 -0.00795 -0.07976 D6 2.05132 -0.00009 -0.01226 0.00641 -0.00585 2.04547 D7 -3.13821 -0.00015 -0.00392 0.00080 -0.00312 -3.14133 D8 -0.00433 0.00012 -0.00092 0.00289 0.00197 -0.00236 D9 0.00384 0.00001 0.00068 0.00289 0.00357 0.00741 D10 3.13772 0.00028 0.00368 0.00498 0.00866 -3.13681 D11 0.92429 -0.00007 0.00666 0.00446 0.01113 0.93542 D12 2.96697 0.00007 0.00687 0.00513 0.01200 2.97897 D13 -1.19332 0.00014 0.00701 0.00641 0.01343 -1.17989 D14 -1.17664 -0.00003 0.00571 0.00652 0.01223 -1.16441 D15 0.86604 0.00010 0.00591 0.00719 0.01310 0.87914 D16 2.98894 0.00017 0.00606 0.00847 0.01453 3.00347 D17 3.05930 -0.00009 0.00563 0.00646 0.01209 3.07139 D18 -1.18121 0.00004 0.00584 0.00713 0.01297 -1.16824 D19 0.94169 0.00011 0.00598 0.00841 0.01439 0.95609 D20 1.01499 -0.00013 0.00583 -0.00234 0.00349 1.01848 D21 -2.11533 0.00001 0.00903 0.00112 0.01015 -2.10518 D22 -1.08990 -0.00015 0.00643 -0.00265 0.00378 -1.08612 D23 2.06296 -0.00001 0.00963 0.00081 0.01044 2.07340 D24 3.13247 0.00007 0.00584 0.00026 0.00609 3.13856 D25 0.00215 0.00021 0.00903 0.00372 0.01275 0.01490 D26 3.13648 -0.00019 -0.00285 -0.00365 -0.00650 3.12998 D27 -0.00628 -0.00017 -0.00392 -0.00115 -0.00507 -0.01135 D28 0.00661 -0.00004 0.00047 -0.00004 0.00044 0.00705 D29 -3.13615 -0.00002 -0.00060 0.00246 0.00186 -3.13429 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.035493 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663107 0.065246 0.205335 2 1 0 -2.989872 0.429519 -0.552613 3 6 0 -3.023983 -0.261211 1.533200 4 1 0 -2.521681 0.624614 1.912359 5 1 0 -3.780630 -0.548564 2.253754 6 6 0 -1.977990 -1.403271 1.407358 7 1 0 -1.264380 -1.136895 0.631775 8 1 0 -1.430236 -1.492241 2.338951 9 6 0 -2.626801 -2.722740 1.069787 10 1 0 -3.199500 -2.738574 0.160074 11 6 0 -2.546199 -3.805715 1.813837 12 1 0 -3.035130 -4.720049 1.535833 13 1 0 -1.988486 -3.824723 2.732436 14 6 0 -4.943081 -0.071312 -0.070998 15 1 0 -5.644341 -0.431280 0.659161 16 1 0 -5.343051 0.173012 -1.036711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077230 0.000000 3 C 1.509397 2.197473 0.000000 4 H 2.128304 2.516616 1.086626 0.000000 5 H 2.141634 3.075328 1.083644 1.754381 0.000000 6 C 2.537917 2.867841 1.553783 2.159385 2.167123 7 H 2.716779 2.614144 2.162313 2.514681 3.050978 8 H 3.458873 3.806149 2.169033 2.419568 2.534194 9 C 3.097430 3.563809 2.536067 3.453370 2.731326 10 H 2.842250 3.254025 2.837888 3.852399 3.085020 11 C 4.338099 4.871769 3.587554 4.431492 3.510894 12 H 5.006358 5.557130 4.458853 5.382455 4.297960 13 H 4.931780 5.467439 3.899877 4.555592 3.764855 14 C 1.316564 2.073116 2.508476 3.206431 2.642638 15 H 2.092315 3.042297 2.767515 3.526531 2.455586 16 H 2.092009 2.416112 3.488706 4.106226 3.713354 6 7 8 9 10 6 C 0.000000 7 H 1.087072 0.000000 8 H 1.084351 1.751637 0.000000 9 C 1.508611 2.136106 2.134637 0.000000 10 H 2.197917 2.555889 3.071017 1.075087 0.000000 11 C 2.501964 3.187935 2.621694 1.316412 2.073770 12 H 3.483542 4.097788 3.693159 2.091213 2.417844 13 H 2.760321 3.487338 2.430420 2.094329 3.043570 14 C 3.570913 3.893867 4.490766 3.700894 3.194958 15 H 3.866095 4.436519 4.658971 3.811162 3.398520 16 H 4.447671 4.597310 5.429391 4.494522 3.808469 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074817 1.824536 0.000000 14 C 4.821142 5.275693 5.538679 0.000000 15 H 4.724253 5.096084 5.401777 1.074465 0.000000 16 H 5.637222 5.990536 6.437504 1.073439 1.825357 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 -1.697216 0.135378 -0.287001 2 1 0 -1.955514 0.538702 -1.251904 3 6 0 -0.659746 0.916584 0.482189 4 1 0 -1.010380 1.936435 0.615292 5 1 0 -0.515741 0.483453 1.465013 6 6 0 0.703278 0.958819 -0.262540 7 1 0 0.536645 1.327699 -1.271444 8 1 0 1.363293 1.659419 0.236815 9 6 0 1.353168 -0.401443 -0.319442 10 1 0 0.774558 -1.172241 -0.795773 11 6 0 2.536774 -0.684355 0.182533 12 1 0 2.953124 -1.672189 0.126113 13 1 0 3.139945 0.058915 0.671374 14 6 0 -2.275640 -0.970111 0.133307 15 1 0 -2.043753 -1.401778 1.089532 16 1 0 -3.005883 -1.487646 -0.459293 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995352 1.9303993 1.6597474 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 217.6418438242 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) = -231.692660331 A.U. after 9 cycles Convg = 0.8942D-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 -0.000074455 -0.000205128 0.000020422 2 1 0.000023629 -0.000003723 -0.000001084 3 6 0.000082503 -0.000061223 -0.000078338 4 1 0.000045083 0.000028459 0.000056685 5 1 0.000027280 -0.000046781 -0.000025199 6 6 -0.000168822 0.000012728 -0.000079999 7 1 0.000056662 0.000076864 -0.000009782 8 1 -0.000006870 0.000031940 0.000000770 9 6 -0.000123739 0.000059425 0.000215351 10 1 0.000044302 -0.000020967 -0.000011003 11 6 -0.000113443 0.000144014 -0.000051333 12 1 0.000058148 -0.000034631 -0.000016838 13 1 0.000038885 -0.000015795 -0.000041050 14 6 0.000146508 -0.000007105 0.000018867 15 1 0.000000738 -0.000033508 -0.000023221 16 1 -0.000036409 0.000075432 0.000025751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215351 RMS 0.000074131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000331534 RMS 0.000065072 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= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4304D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00298 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03173 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22174261D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172744 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R2 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R3 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R4 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R5 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R6 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R7 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R8 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R9 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R10 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R11 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R12 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R13 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 R14 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R15 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 A1 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A2 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A3 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A4 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A5 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A6 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A7 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A8 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A9 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A10 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A11 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A12 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A13 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A14 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A15 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A16 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A17 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A18 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A19 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A20 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A21 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 A22 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A23 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A24 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 D1 1.00432 -0.00004 -0.00139 -0.00018 -0.00157 1.00275 D2 3.06870 0.00002 -0.00071 -0.00047 -0.00118 3.06752 D3 -1.08925 -0.00004 -0.00173 -0.00009 -0.00182 -1.09108 D4 -2.14414 -0.00001 -0.00088 0.00092 0.00004 -2.14409 D5 -0.07976 0.00005 -0.00020 0.00064 0.00043 -0.07932 D6 2.04547 -0.00001 -0.00122 0.00101 -0.00021 2.04526 D7 -3.14133 -0.00002 -0.00049 0.00055 0.00007 -3.14126 D8 -0.00236 -0.00006 -0.00093 0.00024 -0.00069 -0.00306 D9 0.00741 -0.00005 -0.00102 -0.00060 -0.00161 0.00580 D10 -3.13681 -0.00009 -0.00146 -0.00091 -0.00237 -3.13918 D11 0.93542 0.00003 -0.00126 0.00081 -0.00045 0.93497 D12 2.97897 0.00002 -0.00144 0.00094 -0.00050 2.97846 D13 -1.17989 0.00000 -0.00180 0.00105 -0.00075 -1.18064 D14 -1.16441 0.00000 -0.00186 0.00107 -0.00079 -1.16520 D15 0.87914 -0.00001 -0.00204 0.00120 -0.00085 0.87829 D16 3.00347 -0.00003 -0.00240 0.00130 -0.00109 3.00237 D17 3.07139 0.00000 -0.00186 0.00100 -0.00085 3.07054 D18 -1.16824 -0.00001 -0.00204 0.00113 -0.00091 -1.16915 D19 0.95609 -0.00003 -0.00239 0.00124 -0.00116 0.95493 D20 1.01848 0.00002 -0.00130 0.00018 -0.00112 1.01736 D21 -2.10518 -0.00003 -0.00236 -0.00087 -0.00323 -2.10841 D22 -1.08612 0.00005 -0.00118 0.00005 -0.00113 -1.08725 D23 2.07340 0.00000 -0.00223 -0.00101 -0.00324 2.07015 D24 3.13856 -0.00002 -0.00196 0.00057 -0.00139 3.13718 D25 0.01490 -0.00006 -0.00301 -0.00049 -0.00350 0.01140 D26 3.12998 0.00008 0.00119 0.00112 0.00231 3.13229 D27 -0.01135 -0.00003 0.00047 -0.00091 -0.00044 -0.01179 D28 0.00705 0.00003 0.00008 0.00003 0.00011 0.00716 D29 -3.13429 -0.00007 -0.00064 -0.00200 -0.00264 -3.13692 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.007037 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.662632 0.064892 0.205062 2 1 0 -2.989205 0.430249 -0.552226 3 6 0 -3.024072 -0.261103 1.533120 4 1 0 -2.521669 0.624671 1.912465 5 1 0 -3.780905 -0.548500 2.253443 6 6 0 -1.978775 -1.403309 1.407590 7 1 0 -1.265234 -1.137574 0.631612 8 1 0 -1.430723 -1.491990 2.339041 9 6 0 -2.628821 -2.722251 1.071338 10 1 0 -3.202954 -2.737802 0.162539 11 6 0 -2.545921 -3.805767 1.814104 12 1 0 -3.034208 -4.720446 1.536061 13 1 0 -1.984762 -3.825755 2.730566 14 6 0 -4.942390 -0.071526 -0.071792 15 1 0 -5.643832 -0.432480 0.657698 16 1 0 -5.342365 0.174509 -1.037082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077254 0.000000 3 C 1.509228 2.197237 0.000000 4 H 2.128468 2.516167 1.086696 0.000000 5 H 2.141518 3.075145 1.083632 1.754501 0.000000 6 C 2.537136 2.867713 1.553395 2.159244 2.166527 7 H 2.715766 2.613736 2.162043 2.514900 3.050564 8 H 3.458202 3.805692 2.168721 2.419170 2.533941 9 C 3.096347 3.564280 2.535096 3.452660 2.729443 10 H 2.840459 3.254708 2.836288 3.851314 3.082037 11 C 4.337979 4.872356 3.587788 4.431597 3.511124 12 H 5.006589 5.558113 4.459355 5.382811 4.298526 13 H 4.932601 5.468016 3.901382 4.556737 3.767516 14 C 1.316449 2.073048 2.508312 3.206534 2.642587 15 H 2.092226 3.042246 2.767468 3.527026 2.455679 16 H 2.091994 2.416164 3.488578 4.105947 3.713280 6 7 8 9 10 6 C 0.000000 7 H 1.087151 0.000000 8 H 1.084355 1.751659 0.000000 9 C 1.508387 2.136335 2.134491 0.000000 10 H 2.197644 2.556466 3.070832 1.075075 0.000000 11 C 2.501743 3.187115 2.621601 1.316276 2.073622 12 H 3.483367 4.096861 3.693084 2.091194 2.417832 13 H 2.760172 3.485634 2.430373 2.094175 3.043418 14 C 3.570046 3.892648 4.490171 3.699418 3.192112 15 H 3.864905 4.435083 4.658300 3.808470 3.393756 16 H 4.447434 4.596640 5.429214 4.494438 3.807589 11 12 13 14 15 11 C 0.000000 12 H 1.073485 0.000000 13 H 1.074803 1.824460 0.000000 14 C 4.821227 5.276249 5.540308 0.000000 15 H 4.723706 5.095911 5.403692 1.074460 0.000000 16 H 5.638436 5.992432 6.439781 1.073451 1.825266 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 -1.696878 0.135345 -0.287140 2 1 0 -1.956069 0.539495 -1.251484 3 6 0 -0.659762 0.916686 0.482058 4 1 0 -1.010252 1.936657 0.615188 5 1 0 -0.515543 0.483497 1.464812 6 6 0 0.702924 0.958390 -0.262513 7 1 0 0.536285 1.326500 -1.271782 8 1 0 1.362918 1.659445 0.236242 9 6 0 1.352348 -0.401922 -0.317568 10 1 0 0.773062 -1.173356 -0.792019 11 6 0 2.537170 -0.683834 0.181738 12 1 0 2.954115 -1.671409 0.124967 13 1 0 3.142073 0.060646 0.666549 14 6 0 -2.275307 -0.970061 0.133021 15 1 0 -2.042606 -1.402497 1.088696 16 1 0 -3.006956 -1.486595 -0.458739 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044563 1.9308189 1.6599458 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 217.6685278056 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) = -231.692661135 A.U. after 9 cycles Convg = 0.3247D-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 0.000016701 0.000053761 0.000019244 2 1 0.000009283 -0.000023840 -0.000005935 3 6 0.000059377 -0.000059813 -0.000006328 4 1 -0.000011831 0.000011158 0.000005328 5 1 0.000004479 -0.000003590 -0.000007020 6 6 -0.000053772 0.000046511 0.000012827 7 1 0.000012530 0.000008930 0.000002454 8 1 0.000008900 0.000015293 -0.000001430 9 6 0.000016641 0.000011052 -0.000041632 10 1 -0.000031314 0.000000485 0.000021521 11 6 0.000049778 -0.000062983 -0.000025168 12 1 -0.000015628 0.000004319 0.000015841 13 1 -0.000031994 0.000010061 0.000022200 14 6 -0.000025771 0.000003330 -0.000010413 15 1 -0.000003191 -0.000010740 -0.000002184 16 1 -0.000004186 -0.000003935 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062983 RMS 0.000025519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055479 RMS 0.000014641 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= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03618 0.04238 Eigenvalues --- 0.04603 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36337173D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70088 0.21608 0.06252 0.02268 -0.00216 Iteration 1 RMS(Cart)= 0.00089609 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R2 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R3 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R4 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R5 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R6 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R7 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R8 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R9 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R10 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R11 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R12 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R13 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 R14 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.01236 -0.00001 -0.00002 -0.00002 -0.00004 2.01233 A2 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A3 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A4 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A5 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A6 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A7 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A8 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A9 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A10 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A11 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A12 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A13 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A14 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A15 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A16 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A17 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A18 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A19 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A20 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A21 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 A22 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A23 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A24 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 D1 1.00275 0.00002 0.00088 -0.00004 0.00084 1.00360 D2 3.06752 0.00001 0.00097 -0.00017 0.00080 3.06832 D3 -1.09108 0.00000 0.00084 -0.00013 0.00071 -1.09037 D4 -2.14409 0.00000 0.00058 -0.00028 0.00030 -2.14379 D5 -0.07932 -0.00001 0.00067 -0.00040 0.00026 -0.07906 D6 2.04526 -0.00001 0.00054 -0.00037 0.00017 2.04544 D7 -3.14126 -0.00002 -0.00017 -0.00044 -0.00061 3.14132 D8 -0.00306 0.00000 -0.00007 -0.00033 -0.00040 -0.00346 D9 0.00580 0.00000 0.00015 -0.00020 -0.00005 0.00575 D10 -3.13918 0.00001 0.00024 -0.00008 0.00016 -3.13902 D11 0.93497 0.00000 -0.00044 -0.00049 -0.00093 0.93404 D12 2.97846 -0.00001 -0.00046 -0.00060 -0.00106 2.97740 D13 -1.18064 0.00000 -0.00048 -0.00058 -0.00106 -1.18170 D14 -1.16520 0.00000 -0.00051 -0.00047 -0.00098 -1.16618 D15 0.87829 -0.00001 -0.00053 -0.00058 -0.00111 0.87719 D16 3.00237 0.00000 -0.00055 -0.00056 -0.00110 3.00127 D17 3.07054 0.00000 -0.00049 -0.00050 -0.00099 3.06954 D18 -1.16915 -0.00001 -0.00052 -0.00061 -0.00112 -1.17027 D19 0.95493 0.00000 -0.00053 -0.00059 -0.00112 0.95381 D20 1.01736 -0.00001 -0.00119 -0.00022 -0.00141 1.01595 D21 -2.10841 0.00001 -0.00088 0.00016 -0.00072 -2.10913 D22 -1.08725 -0.00001 -0.00113 -0.00032 -0.00145 -1.08870 D23 2.07015 0.00001 -0.00082 0.00007 -0.00075 2.06940 D24 3.13718 -0.00001 -0.00129 -0.00016 -0.00145 3.13572 D25 0.01140 0.00000 -0.00098 0.00022 -0.00076 0.01064 D26 3.13229 -0.00003 -0.00033 -0.00039 -0.00072 3.13158 D27 -0.01179 0.00003 0.00029 0.00016 0.00045 -0.01134 D28 0.00716 -0.00001 -0.00001 0.00001 0.00001 0.00717 D29 -3.13692 0.00004 0.00061 0.00056 0.00118 -3.13575 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003387 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.662508 0.065257 0.205081 2 1 0 -2.988734 0.430404 -0.552005 3 6 0 -3.024330 -0.261371 1.533165 4 1 0 -2.522229 0.624307 1.913164 5 1 0 -3.781353 -0.549281 2.253065 6 6 0 -1.978981 -1.403354 1.407370 7 1 0 -1.265775 -1.137578 0.631076 8 1 0 -1.430488 -1.491741 2.338587 9 6 0 -2.629056 -2.722464 1.071676 10 1 0 -3.204746 -2.737894 0.163865 11 6 0 -2.545072 -3.806101 1.814190 12 1 0 -3.033958 -4.720686 1.536894 13 1 0 -1.983235 -3.825960 2.730238 14 6 0 -4.942216 -0.070937 -0.072206 15 1 0 -5.643887 -0.432200 0.656914 16 1 0 -5.341898 0.175416 -1.037536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.509227 2.197215 0.000000 4 H 2.128455 2.516403 1.086706 0.000000 5 H 2.141500 3.075134 1.083620 1.754490 0.000000 6 C 2.537042 2.867302 1.553288 2.159249 2.166376 7 H 2.715255 2.612821 2.161947 2.515286 3.050422 8 H 3.458035 3.805035 2.168604 2.418789 2.534188 9 C 3.096837 3.564588 2.534994 3.452592 2.728771 10 H 2.840581 3.255341 2.835612 3.851009 3.080139 11 C 4.338814 4.872750 3.588004 4.431572 3.511107 12 H 5.007400 5.558712 4.459327 5.382601 4.297920 13 H 4.933351 5.468161 3.901686 4.556643 3.767963 14 C 1.316469 2.073076 2.508340 3.206462 2.642594 15 H 2.092243 3.042271 2.767505 3.526914 2.455696 16 H 2.092028 2.416224 3.488611 4.105931 3.713293 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084353 1.751615 0.000000 9 C 1.508423 2.136476 2.134551 0.000000 10 H 2.197681 2.557128 3.070880 1.075072 0.000000 11 C 2.501830 3.187063 2.621746 1.316301 2.073599 12 H 3.483453 4.097028 3.693226 2.091235 2.417818 13 H 2.760256 3.485488 2.430535 2.094186 3.043394 14 C 3.570049 3.892114 4.490305 3.699970 3.191738 15 H 3.864954 4.434647 4.658689 3.808746 3.392452 16 H 4.447392 4.595976 5.429249 4.495108 3.807644 11 12 13 14 15 11 C 0.000000 12 H 1.073485 0.000000 13 H 1.074801 1.824452 0.000000 14 C 4.822473 5.277388 5.541612 0.000000 15 H 4.724950 5.096784 5.405244 1.074462 0.000000 16 H 5.639775 5.993838 6.441099 1.073451 1.825255 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 -1.697131 0.135601 -0.287060 2 1 0 -1.955958 0.539903 -1.251441 3 6 0 -0.659636 0.916354 0.482222 4 1 0 -1.009946 1.936311 0.616014 5 1 0 -0.515200 0.482624 1.464693 6 6 0 0.702767 0.958082 -0.262640 7 1 0 0.535785 1.325797 -1.272014 8 1 0 1.362661 1.659562 0.235644 9 6 0 1.352514 -0.402137 -0.317170 10 1 0 0.772748 -1.174266 -0.789894 11 6 0 2.537862 -0.683407 0.181314 12 1 0 2.954723 -1.671073 0.125536 13 1 0 3.142843 0.061503 0.665364 14 6 0 -2.275856 -0.969783 0.132812 15 1 0 -2.043105 -1.402651 1.088281 16 1 0 -3.007667 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 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 217.6648829294 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) = -231.692661217 A.U. after 8 cycles Convg = 0.4981D-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 -0.000001371 0.000001073 -0.000006057 2 1 0.000000243 0.000005511 0.000003238 3 6 0.000019653 -0.000019282 -0.000001234 4 1 -0.000006736 0.000001829 0.000001482 5 1 -0.000005890 0.000007864 0.000003839 6 6 -0.000004843 0.000019358 0.000003447 7 1 0.000004589 -0.000007046 0.000002725 8 1 0.000009825 -0.000001774 0.000000993 9 6 -0.000011290 0.000003987 -0.000006085 10 1 0.000003153 -0.000001838 -0.000008399 11 6 -0.000011503 -0.000003656 0.000009751 12 1 0.000005424 -0.000000228 -0.000002137 13 1 0.000007349 -0.000004202 0.000000005 14 6 -0.000004115 -0.000004329 -0.000005354 15 1 -0.000004506 0.000006693 0.000004064 16 1 0.000000020 -0.000003959 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019653 RMS 0.000007017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011036 RMS 0.000004314 Search for a local minimum. Step number 9 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 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01292 0.01762 Eigenvalues --- 0.02692 0.02960 0.03055 0.04090 0.04350 Eigenvalues --- 0.04583 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12632 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21424 Eigenvalues --- 0.21962 0.22274 0.27556 0.29051 0.30870 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.81880241D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81195 0.16498 0.02196 0.00025 0.00085 Iteration 1 RMS(Cart)= 0.00029735 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R2 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R3 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R4 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R5 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R6 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R7 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R8 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R9 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R10 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R11 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R12 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R13 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R14 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A2 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A3 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A4 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A5 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A6 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A7 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A8 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A9 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A10 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A11 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A12 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A13 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A14 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A15 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A16 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A17 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A18 2.09287 0.00000 0.00001 -0.00002 0.00000 2.09287 A19 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A20 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A21 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A22 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A23 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A24 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 D1 1.00360 0.00000 -0.00011 0.00041 0.00030 1.00390 D2 3.06832 0.00000 -0.00011 0.00030 0.00019 3.06852 D3 -1.09037 0.00000 -0.00008 0.00033 0.00024 -1.09012 D4 -2.14379 0.00001 -0.00005 0.00035 0.00029 -2.14349 D5 -0.07906 0.00000 -0.00005 0.00024 0.00019 -0.07887 D6 2.04544 0.00000 -0.00003 0.00026 0.00024 2.04567 D7 3.14132 0.00001 0.00010 0.00007 0.00018 3.14149 D8 -0.00346 0.00000 0.00009 0.00000 0.00008 -0.00337 D9 0.00575 0.00001 0.00004 0.00014 0.00018 0.00593 D10 -3.13902 0.00000 0.00003 0.00006 0.00009 -3.13893 D11 0.93404 0.00000 0.00019 0.00014 0.00032 0.93436 D12 2.97740 0.00000 0.00021 0.00008 0.00029 2.97770 D13 -1.18170 0.00000 0.00022 0.00014 0.00036 -1.18134 D14 -1.16618 0.00000 0.00020 0.00010 0.00030 -1.16588 D15 0.87719 0.00000 0.00023 0.00004 0.00027 0.87746 D16 3.00127 0.00000 0.00023 0.00011 0.00034 3.00161 D17 3.06954 0.00000 0.00020 0.00011 0.00032 3.06986 D18 -1.17027 0.00000 0.00023 0.00005 0.00028 -1.16999 D19 0.95381 0.00000 0.00023 0.00012 0.00035 0.95416 D20 1.01595 0.00000 0.00025 -0.00016 0.00009 1.01604 D21 -2.10913 0.00000 0.00017 -0.00029 -0.00011 -2.10925 D22 -1.08870 0.00000 0.00026 -0.00018 0.00008 -1.08862 D23 2.06940 -0.00001 0.00018 -0.00031 -0.00012 2.06928 D24 3.13572 0.00001 0.00027 -0.00009 0.00017 3.13590 D25 0.01064 0.00000 0.00019 -0.00022 -0.00003 0.01061 D26 3.13158 0.00001 0.00008 0.00014 0.00022 3.13179 D27 -0.01134 0.00000 -0.00008 0.00010 0.00002 -0.01132 D28 0.00717 0.00000 0.00000 0.00001 0.00000 0.00718 D29 -3.13575 -0.00001 -0.00016 -0.00003 -0.00019 -3.13594 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-8.759674D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5533 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5084 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2978 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6716 -DE/DX = 0.0 ! ! A3 A(3,1,14) 125.0298 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.0685 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.2859 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.8651 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.8796 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.4556 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.185 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.6383 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.317 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.7724 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.5361 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7305 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.7446 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5469 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.5336 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9128 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.777 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.9606 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2624 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.7802 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.844 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3756 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 57.5018 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 175.802 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -62.4734 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -122.83 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -4.5298 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 117.1948 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 179.9841 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -0.1981 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 0.3294 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) -179.8528 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 53.5163 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 170.5927 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -67.7064 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -66.8172 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 50.2592 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 171.9601 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 175.872 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -67.0516 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 54.6493 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 58.2096 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) -120.8444 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -62.3782 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 118.5679 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 179.6637 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 0.6098 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 179.4262 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -0.6497 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.4109 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.662508 0.065257 0.205081 2 1 0 -2.988734 0.430404 -0.552005 3 6 0 -3.024330 -0.261371 1.533165 4 1 0 -2.522229 0.624307 1.913164 5 1 0 -3.781353 -0.549281 2.253065 6 6 0 -1.978981 -1.403354 1.407370 7 1 0 -1.265775 -1.137578 0.631076 8 1 0 -1.430488 -1.491741 2.338587 9 6 0 -2.629056 -2.722464 1.071676 10 1 0 -3.204746 -2.737894 0.163865 11 6 0 -2.545072 -3.806101 1.814190 12 1 0 -3.033958 -4.720686 1.536894 13 1 0 -1.983235 -3.825960 2.730238 14 6 0 -4.942216 -0.070937 -0.072206 15 1 0 -5.643887 -0.432200 0.656914 16 1 0 -5.341898 0.175416 -1.037536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.509227 2.197215 0.000000 4 H 2.128455 2.516403 1.086706 0.000000 5 H 2.141500 3.075134 1.083620 1.754490 0.000000 6 C 2.537042 2.867302 1.553288 2.159249 2.166376 7 H 2.715255 2.612821 2.161947 2.515286 3.050422 8 H 3.458035 3.805035 2.168604 2.418789 2.534188 9 C 3.096837 3.564588 2.534994 3.452592 2.728771 10 H 2.840581 3.255341 2.835612 3.851009 3.080139 11 C 4.338814 4.872750 3.588004 4.431572 3.511107 12 H 5.007400 5.558712 4.459327 5.382601 4.297920 13 H 4.933351 5.468161 3.901686 4.556643 3.767963 14 C 1.316469 2.073076 2.508340 3.206462 2.642594 15 H 2.092243 3.042271 2.767505 3.526914 2.455696 16 H 2.092028 2.416224 3.488611 4.105931 3.713293 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084353 1.751615 0.000000 9 C 1.508423 2.136476 2.134551 0.000000 10 H 2.197681 2.557128 3.070880 1.075072 0.000000 11 C 2.501830 3.187063 2.621746 1.316301 2.073599 12 H 3.483453 4.097028 3.693226 2.091235 2.417818 13 H 2.760256 3.485488 2.430535 2.094186 3.043394 14 C 3.570049 3.892114 4.490305 3.699970 3.191738 15 H 3.864954 4.434647 4.658689 3.808746 3.392452 16 H 4.447392 4.595976 5.429249 4.495108 3.807644 11 12 13 14 15 11 C 0.000000 12 H 1.073485 0.000000 13 H 1.074801 1.824452 0.000000 14 C 4.822473 5.277388 5.541612 0.000000 15 H 4.724950 5.096784 5.405244 1.074462 0.000000 16 H 5.639775 5.993838 6.441099 1.073451 1.825255 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 -1.697131 0.135601 -0.287060 2 1 0 -1.955958 0.539903 -1.251441 3 6 0 -0.659636 0.916354 0.482222 4 1 0 -1.009946 1.936311 0.616014 5 1 0 -0.515200 0.482624 1.464693 6 6 0 0.702767 0.958082 -0.262640 7 1 0 0.535785 1.325797 -1.272014 8 1 0 1.362661 1.659562 0.235644 9 6 0 1.352514 -0.402137 -0.317170 10 1 0 0.772748 -1.174266 -0.789894 11 6 0 2.537862 -0.683407 0.181314 12 1 0 2.954723 -1.671073 0.125536 13 1 0 3.142843 0.061503 0.665364 14 6 0 -2.275856 -0.969783 0.132812 15 1 0 -2.043105 -1.402651 1.088281 16 1 0 -3.007667 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288902 0.397758 0.270155 -0.048691 -0.048850 -0.091485 2 H 0.397758 0.460400 -0.040629 -0.000655 0.002209 0.000038 3 C 0.270155 -0.040629 5.455974 0.386857 0.388730 0.248858 4 H -0.048691 -0.000655 0.386857 0.503813 -0.021915 -0.044837 5 H -0.048850 0.002209 0.388730 -0.021915 0.489408 -0.041349 6 C -0.091485 0.000038 0.248858 -0.044837 -0.041349 5.462640 7 H -0.001455 0.001979 -0.048720 -0.000456 0.003158 0.383744 8 H 0.003526 -0.000037 -0.037512 -0.002193 -0.000743 0.393966 9 C -0.000164 0.000154 -0.090468 0.004085 -0.000314 0.265652 10 H 0.004260 0.000078 -0.001727 0.000020 0.000339 -0.039533 11 C 0.000198 0.000000 0.000539 -0.000026 0.000863 -0.080365 12 H 0.000001 0.000000 -0.000070 0.000001 -0.000011 0.002671 13 H -0.000001 0.000000 0.000012 -0.000001 0.000046 -0.001840 14 C 0.541970 -0.041058 -0.078906 0.001061 0.001849 0.000615 15 H -0.054380 0.002299 -0.001786 0.000055 0.002247 0.000001 16 H -0.051578 -0.002096 0.002579 -0.000063 0.000054 -0.000071 7 8 9 10 11 12 1 C -0.001455 0.003526 -0.000164 0.004260 0.000198 0.000001 2 H 0.001979 -0.000037 0.000154 0.000078 0.000000 0.000000 3 C -0.048720 -0.037512 -0.090468 -0.001727 0.000539 -0.000070 4 H -0.000456 -0.002193 0.004085 0.000020 -0.000026 0.000001 5 H 0.003158 -0.000743 -0.000314 0.000339 0.000863 -0.000011 6 C 0.383744 0.393966 0.265652 -0.039533 -0.080365 0.002671 7 H 0.514251 -0.023279 -0.048365 -0.000048 0.000665 -0.000066 8 H -0.023279 0.491675 -0.050614 0.002173 0.001973 0.000058 9 C -0.048365 -0.050614 5.290726 0.394985 0.544567 -0.051774 10 H -0.000048 0.002173 0.394985 0.441876 -0.038969 -0.001941 11 C 0.000665 0.001973 0.544567 -0.038969 5.195735 0.396779 12 H -0.000066 0.000058 -0.051774 -0.001941 0.396779 0.467841 13 H 0.000083 0.002396 -0.054822 0.002189 0.399799 -0.021971 14 C 0.000181 -0.000048 0.000109 0.001675 0.000054 0.000000 15 H 0.000006 0.000000 0.000067 0.000050 0.000004 0.000000 16 H 0.000000 0.000001 0.000002 0.000035 0.000000 0.000000 13 14 15 16 1 C -0.000001 0.541970 -0.054380 -0.051578 2 H 0.000000 -0.041058 0.002299 -0.002096 3 C 0.000012 -0.078906 -0.001786 0.002579 4 H -0.000001 0.001061 0.000055 -0.000063 5 H 0.000046 0.001849 0.002247 0.000054 6 C -0.001840 0.000615 0.000001 -0.000071 7 H 0.000083 0.000181 0.000006 0.000000 8 H 0.002396 -0.000048 0.000000 0.000001 9 C -0.054822 0.000109 0.000067 0.000002 10 H 0.002189 0.001675 0.000050 0.000035 11 C 0.399799 0.000054 0.000004 0.000000 12 H -0.021971 0.000000 0.000000 0.000000 13 H 0.472545 0.000000 0.000000 0.000000 14 C 0.000000 5.195661 0.399409 0.395995 15 H 0.000000 0.399409 0.464953 -0.021369 16 H 0.000000 0.395995 -0.021369 0.466342 Mulliken atomic charges: 1 1 C -0.210166 2 H 0.219561 3 C -0.453886 4 H 0.222947 5 H 0.224278 6 C -0.458705 7 H 0.218323 8 H 0.218662 9 C -0.203826 10 H 0.234537 11 C -0.421817 12 H 0.208481 13 H 0.201566 14 C -0.418568 15 H 0.208445 16 H 0.210168 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009396 3 C -0.006662 6 C -0.021720 9 C 0.030711 11 C -0.011770 14 C 0.000045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= 0.8896 XZ= 2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4654 ZZ= -0.3180 XY= 0.8896 XZ= 2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= 0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= -4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= 1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8361 YYYY= -212.8843 ZZZZ= -90.0042 XXXY= 11.2196 XXXZ= 30.3016 YYYX= -2.8065 YYYZ= 1.4200 ZZZX= 2.5824 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= -0.0195 ZZXY= 3.3512 N-N= 2.176648829294D+02 E-N=-9.735466091248D+02 KE= 2.312811560812D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|AJG110|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||diene_gauche_321G||0,1|C,-3.6625078982,0.0652 572866,0.2050808373|H,-2.9887338456,0.4304044182,-0.5520047047|C,-3.02 43296463,-0.2613712185,1.5331649745|H,-2.5222290376,0.6243065997,1.913 1640295|H,-3.7813530875,-0.5492813473,2.253065293|C,-1.978980812,-1.40 33542553,1.4073704902|H,-1.265775458,-1.1375780677,0.6310763498|H,-1.4 304884345,-1.4917408239,2.3385870798|C,-2.6290562872,-2.7224644172,1.0 716763551|H,-3.204746196,-2.7378936118,0.1638646786|C,-2.5450718881,-3 .8061008327,1.8141904038|H,-3.0339579748,-4.7206861736,1.5368937953|H, -1.9832345131,-3.8259602137,2.7302375383|C,-4.9422164545,-0.0709366726 ,-0.0722058452|H,-5.6438874526,-0.4321999756,0.6569140869|H,-5.3418978 34,0.1754163254,-1.0375361024||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6926612|RMSD=4.981e-009|RMSF=7.017e-006|Dipole=0.0656809,0.1166424 ,0.005229|Quadrupole=0.0970933,-1.0381002,0.9410068,1.3219711,0.821057 4,-0.6879384|PG=C01 [X(C6H10)]||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 12:24:57 2013.