Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-311.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=OJA_1_5_hexadiene_optimization_gauche.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=3,69=1/1; 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; --------------------------------- 1,5 Hexadiene Gauche Optimization --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.96121 1.46853 -2.8753 H -3.48385 2.32105 -2.49456 H -1.92158 1.70196 -2.97322 C -3.53401 1.08854 -4.25338 H -3.01136 0.23602 -4.63412 H -3.41501 1.91046 -4.92805 C -2.15848 -0.65075 -1.79853 H -1.27046 -0.56811 -2.38971 H -2.27748 -1.47267 -1.12386 C -5.41754 -0.51994 -3.85302 H -4.68366 -1.29123 -3.74609 H -6.45716 -0.75337 -3.7551 C -3.13247 0.28558 -1.90428 H -4.02049 0.20294 -1.31309 C -5.03029 0.75258 -4.11246 H -5.76417 1.52387 -4.21938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,13) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,15) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A14 A(8,7,13) 120.0 estimate D2E/DX2 ! ! A15 A(9,7,13) 120.0 estimate D2E/DX2 ! ! A16 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A17 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A18 A(12,10,15) 120.0 estimate D2E/DX2 ! ! A19 A(1,13,7) 120.0 estimate D2E/DX2 ! ! A20 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A21 A(7,13,14) 120.0 estimate D2E/DX2 ! ! A22 A(4,15,10) 120.0 estimate D2E/DX2 ! ! A23 A(4,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(10,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(13,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(13,1,4,15) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,13,7) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,13,7) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,13,14) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,13,7) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,13,14) -90.0 estimate D2E/DX2 ! ! D16 D(1,4,15,10) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,15,16) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,15,10) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,15,16) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,15,10) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,15,16) -30.0 estimate D2E/DX2 ! ! D22 D(8,7,13,1) 0.0001 estimate D2E/DX2 ! ! D23 D(8,7,13,14) -179.9999 estimate D2E/DX2 ! ! D24 D(9,7,13,1) -179.9998 estimate D2E/DX2 ! ! D25 D(9,7,13,14) 0.0002 estimate D2E/DX2 ! ! D26 D(11,10,15,4) 0.0002 estimate D2E/DX2 ! ! D27 D(11,10,15,16) -179.9998 estimate D2E/DX2 ! ! D28 D(12,10,15,4) -179.9999 estimate D2E/DX2 ! ! D29 D(12,10,15,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961205 1.468532 -2.875302 2 1 0 -3.483848 2.321048 -2.494564 3 1 0 -1.921578 1.701959 -2.973217 4 6 0 -3.534008 1.088537 -4.253381 5 1 0 -3.011364 0.236022 -4.634118 6 1 0 -3.415010 1.910458 -4.928055 7 6 0 -2.158477 -0.650751 -1.798528 8 1 0 -1.270459 -0.568111 -2.389708 9 1 0 -2.277476 -1.472674 -1.123855 10 6 0 -5.417536 -0.519941 -3.853016 11 1 0 -4.683657 -1.291231 -3.746088 12 1 0 -6.457163 -0.753369 -3.755103 13 6 0 -3.132473 0.285580 -1.904275 14 1 0 -4.020491 0.202941 -1.313094 15 6 0 -5.030293 0.752576 -4.112456 16 1 0 -5.764172 1.523867 -4.219382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.509019 3.327561 2.640315 3.308098 3.091012 8 H 2.691159 3.641061 2.432624 3.367702 2.952077 9 H 3.490808 4.210285 3.691219 4.234690 3.972427 10 C 3.308098 3.695370 4.234691 2.509019 2.640315 11 H 3.367700 4.006796 4.145552 2.691159 2.432625 12 H 4.234692 4.458878 5.216465 3.490808 3.691218 13 C 1.540000 2.148263 2.148263 2.514809 2.732978 14 H 2.272510 2.483995 3.067328 3.109057 3.471114 15 C 2.514809 2.732978 3.444314 1.540000 2.148263 16 H 3.109057 2.968226 4.043534 2.272510 3.067328 6 7 8 9 10 6 H 0.000000 7 C 4.234691 0.000000 8 H 4.145553 1.070000 0.000000 9 H 5.216464 1.070000 1.853294 0.000000 10 C 3.327561 3.854802 4.397936 4.268020 0.000000 11 H 3.641062 3.252651 3.743340 3.563528 1.070000 12 H 4.210284 4.724131 5.366612 4.991056 1.070000 13 C 3.444314 1.355200 2.105120 2.105120 3.109335 14 H 4.043534 2.105120 3.052261 2.425200 2.987557 15 C 2.148263 3.946000 4.341478 4.632652 1.355200 16 H 2.483995 4.857008 5.283705 5.542435 2.105120 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 C 2.878329 3.944431 0.000000 14 H 2.931177 3.579847 1.070000 0.000000 15 C 2.105120 2.105120 2.948875 3.026256 0.000000 16 H 3.052261 2.425200 3.717379 3.637551 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596404 1.127264 -0.341448 2 1 0 -0.327263 1.542274 -1.290253 3 1 0 -1.309394 1.765276 0.137597 4 6 0 0.659755 1.007325 0.541320 5 1 0 0.390615 0.592315 1.490124 6 1 0 1.088691 1.977013 0.684912 7 6 0 -2.145066 -0.732650 0.320019 8 1 0 -2.451453 -0.129540 1.149046 9 1 0 -2.574000 -1.702340 0.176429 10 6 0 1.668558 -1.245052 0.089337 11 1 0 0.941850 -1.660394 0.755886 12 1 0 2.381550 -1.883065 -0.389706 13 6 0 -1.213750 -0.268362 -0.548114 14 1 0 -0.907364 -0.871472 -1.377141 15 6 0 1.685929 0.089064 -0.148147 16 1 0 2.412635 0.504405 -0.814698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511603 2.5484460 1.9996011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8991557699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723630. 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. SCF Done: E(RHF) = -231.681011983 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 5.463028 0.386110 0.391448 0.236508 -0.044394 -0.043271 2 H 0.386110 0.499938 -0.021795 -0.044948 0.003107 -0.001048 3 H 0.391448 -0.021795 0.486072 -0.041278 -0.001189 -0.001256 4 C 0.236508 -0.044948 -0.041278 5.451517 0.393328 0.384242 5 H -0.044394 0.003107 -0.001189 0.393328 0.479994 -0.021672 6 H -0.043271 -0.001048 -0.001256 0.384242 -0.021672 0.502356 7 C -0.090657 0.002782 -0.000216 0.000895 0.002390 -0.000042 8 H -0.001907 0.000058 0.001579 0.000201 0.000373 -0.000005 9 H 0.002511 -0.000055 0.000044 -0.000049 -0.000022 0.000001 10 C 0.000027 0.000390 -0.000049 -0.089498 -0.000423 0.002723 11 H -0.000060 0.000026 0.000004 -0.002345 0.001612 0.000088 12 H -0.000069 0.000002 0.000001 0.002529 0.000055 -0.000053 13 C 0.280445 -0.043151 -0.044402 -0.097587 -0.001990 0.004474 14 H -0.030219 -0.001119 0.001646 0.000554 0.000099 -0.000025 15 C -0.098916 -0.000809 0.004156 0.281819 -0.044339 -0.042073 16 H 0.001028 0.000451 -0.000035 -0.030747 0.001596 -0.001476 7 8 9 10 11 12 1 C -0.090657 -0.001907 0.002511 0.000027 -0.000060 -0.000069 2 H 0.002782 0.000058 -0.000055 0.000390 0.000026 0.000002 3 H -0.000216 0.001579 0.000044 -0.000049 0.000004 0.000001 4 C 0.000895 0.000201 -0.000049 -0.089498 -0.002345 0.002529 5 H 0.002390 0.000373 -0.000022 -0.000423 0.001612 0.000055 6 H -0.000042 -0.000005 0.000001 0.002723 0.000088 -0.000053 7 C 5.235909 0.400246 0.394703 -0.000809 0.001705 0.000013 8 H 0.400246 0.467366 -0.019109 -0.000004 0.000009 0.000000 9 H 0.394703 -0.019109 0.464131 0.000004 0.000034 0.000000 10 C -0.000809 -0.000004 0.000004 5.231702 0.396629 0.393456 11 H 0.001705 0.000009 0.000034 0.396629 0.447794 -0.018188 12 H 0.000013 0.000000 0.000000 0.393456 -0.018188 0.467457 13 C 0.522071 -0.054514 -0.050384 -0.004584 0.002862 0.000096 14 H -0.039086 0.001931 -0.001279 0.000985 -0.000099 0.000019 15 C -0.000026 -0.000007 -0.000005 0.526300 -0.052057 -0.051435 16 H -0.000001 0.000000 0.000000 -0.040269 0.001899 -0.001376 13 14 15 16 1 C 0.280445 -0.030219 -0.098916 0.001028 2 H -0.043151 -0.001119 -0.000809 0.000451 3 H -0.044402 0.001646 0.004156 -0.000035 4 C -0.097587 0.000554 0.281819 -0.030747 5 H -0.001990 0.000099 -0.044339 0.001596 6 H 0.004474 -0.000025 -0.042073 -0.001476 7 C 0.522071 -0.039086 -0.000026 -0.000001 8 H -0.054514 0.001931 -0.000007 0.000000 9 H -0.050384 -0.001279 -0.000005 0.000000 10 C -0.004584 0.000985 0.526300 -0.040269 11 H 0.002862 -0.000099 -0.052057 0.001899 12 H 0.000096 0.000019 -0.051435 -0.001376 13 C 5.305978 0.399025 -0.007230 0.000030 14 H 0.399025 0.432612 0.001866 0.000009 15 C -0.007230 0.001866 5.317185 0.400628 16 H 0.000030 0.000009 0.400628 0.446611 Mulliken charges: 1 1 C -0.451613 2 H 0.220061 3 H 0.225271 4 C -0.445141 5 H 0.231472 6 H 0.217038 7 C -0.429876 8 H 0.203783 9 H 0.209473 10 C -0.416582 11 H 0.220086 12 H 0.207493 13 C -0.211140 14 H 0.233080 15 C -0.235057 16 H 0.221652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006281 4 C 0.003369 7 C -0.016621 10 C 0.010998 13 C 0.021940 15 C -0.013405 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= -1.4937 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6917 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9815 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1990 XXXZ= -29.5843 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= 2.218991557699D+02 E-N=-9.819917289706D+02 KE= 2.311360659042D+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 -0.010810247 -0.021544680 0.009998221 2 1 -0.003046246 0.009764197 0.002989946 3 1 0.009263867 0.003224163 0.001006669 4 6 -0.026827749 0.004618440 0.008819942 5 1 0.004309863 -0.006003213 -0.003434725 6 1 0.002805760 0.007096380 -0.008354035 7 6 -0.041915438 0.034261761 0.000569604 8 1 0.004192952 -0.003492534 0.001161506 9 1 0.004225539 -0.003877422 -0.000686204 10 6 0.007934705 0.051098163 -0.012509849 11 1 -0.002800925 -0.003837683 -0.000160421 12 1 -0.001240393 -0.004969719 0.002027303 13 6 0.050217449 -0.020240644 -0.002655904 14 1 -0.001983327 0.002378835 -0.001667992 15 6 0.004919086 -0.053197382 0.002499818 16 1 0.000755103 0.004721339 0.000396120 ------------------------------------------------------------------- Cartesian Forces: Max 0.053197382 RMS 0.016843895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042860561 RMS 0.009414251 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=-1.78934023D-02 EMin= 2.36824063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623288 RMS(Int)= 0.00563325 Iteration 2 RMS(Cart)= 0.00994670 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 0.01033 0.00000 0.02648 0.02648 2.04848 R2 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R3 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R4 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R5 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R6 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R7 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R8 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 R9 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R10 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R11 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R12 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 R13 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R14 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R15 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 A1 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A2 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A3 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A4 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A5 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A6 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A7 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A8 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A9 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A10 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A11 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A12 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A13 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 A14 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A15 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A16 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 A17 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A18 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A19 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A20 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A21 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A22 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A23 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A24 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 D1 3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D2 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D3 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01216 D4 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 D5 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D6 3.14159 0.00310 0.00000 0.07714 0.07761 -3.06398 D7 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D8 3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D9 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D10 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D11 0.52360 0.00308 0.00000 0.06494 0.06519 0.58878 D12 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D13 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D14 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D15 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D16 -1.57080 -0.00302 0.00000 -0.10202 -0.10234 -1.67313 D17 1.57080 -0.00274 0.00000 -0.09288 -0.09328 1.47752 D18 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D19 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D20 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D21 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D22 0.00000 0.00084 0.00000 0.02043 0.02049 0.02049 D23 -3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 D24 -3.14159 0.00078 0.00000 0.01911 0.01917 -3.12242 D25 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D26 0.00000 -0.00075 0.00000 -0.01519 -0.01513 -0.01512 D27 -3.14159 -0.00102 0.00000 -0.02432 -0.02438 3.11721 D28 -3.14159 -0.00075 0.00000 -0.01520 -0.01514 3.12646 D29 0.00000 -0.00102 0.00000 -0.02433 -0.02439 -0.02439 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.495134 0.001800 NO RMS Displacement 0.171235 0.001200 NO Predicted change in Energy=-1.011278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961944 1.408085 -2.844556 2 1 0 -3.487065 2.272263 -2.454011 3 1 0 -1.925035 1.683976 -2.991764 4 6 0 -3.592571 1.024083 -4.222777 5 1 0 -3.070673 0.171851 -4.634944 6 1 0 -3.454774 1.864464 -4.895018 7 6 0 -2.004962 -0.577858 -1.682807 8 1 0 -1.118215 -0.503781 -2.283272 9 1 0 -2.058264 -1.374149 -0.965860 10 6 0 -5.584954 -0.490249 -4.036195 11 1 0 -4.945671 -1.348928 -4.000213 12 1 0 -6.644792 -0.648964 -3.975801 13 6 0 -2.990410 0.281153 -1.822828 14 1 0 -3.861564 0.194456 -1.206351 15 6 0 -5.085116 0.720090 -4.150815 16 1 0 -5.753202 1.558950 -4.206929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084011 0.000000 3 H 1.083036 1.753624 0.000000 4 C 1.563535 2.167398 2.175207 0.000000 5 H 2.178437 3.056400 2.509791 1.080999 0.000000 6 H 2.157675 2.475047 2.448480 1.084960 1.755025 7 C 2.491875 3.303721 2.614507 3.396787 3.226905 8 H 2.714702 3.653358 2.437047 3.495495 3.130325 9 H 3.476630 4.189556 3.670717 4.325866 4.108194 10 C 3.450197 3.812600 4.383275 2.509503 2.668049 11 H 3.587735 4.198965 4.397695 2.740730 2.496251 12 H 4.367440 4.562965 5.356029 3.489432 3.725927 13 C 1.521418 2.146992 2.114083 2.583466 2.815383 14 H 2.228436 2.452384 3.025973 3.139978 3.518702 15 C 2.586022 2.800385 3.501227 1.524888 2.143111 16 H 3.109653 2.952442 4.018347 2.225906 3.050115 6 7 8 9 10 6 H 0.000000 7 C 4.287796 0.000000 8 H 4.229576 1.073483 0.000000 9 H 5.279880 1.072815 1.837609 0.000000 10 C 3.289365 4.285143 4.798404 4.758757 0.000000 11 H 3.653675 3.822655 4.279203 4.188681 1.071125 12 H 4.163952 5.175992 5.781763 5.533703 1.073356 13 C 3.487243 1.314767 2.081644 2.084062 3.496529 14 H 4.069481 2.066506 3.028738 2.402134 3.383328 15 C 2.126370 4.154886 4.552129 4.867402 1.314494 16 H 2.418590 4.998643 5.425718 5.723649 2.063171 11 12 13 14 15 11 H 0.000000 12 H 1.837813 0.000000 13 C 3.349809 4.342225 0.000000 14 H 3.370903 4.015914 1.070733 0.000000 15 C 2.079173 2.082673 3.162274 3.231599 0.000000 16 H 3.024995 2.392329 3.866486 3.800474 1.073859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669450 1.047087 -0.311975 2 1 0 -0.437555 1.490976 -1.273364 3 1 0 -1.365680 1.700055 0.199751 4 6 0 0.649933 0.948025 0.521125 5 1 0 0.434891 0.520657 1.490492 6 1 0 1.023680 1.955715 0.669487 7 6 0 -2.287483 -0.744228 0.306574 8 1 0 -2.600129 -0.170008 1.157979 9 1 0 -2.751575 -1.698610 0.149393 10 6 0 1.973331 -1.136933 0.074836 11 1 0 1.387732 -1.677770 0.790293 12 1 0 2.750234 -1.666422 -0.443003 13 6 0 -1.367273 -0.289519 -0.515051 14 1 0 -1.077689 -0.874665 -1.363705 15 6 0 1.746095 0.136198 -0.160526 16 1 0 2.365170 0.656293 -0.867224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692216 2.1837263 1.8079042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8769662157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.005397 -0.006661 -0.019698 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723156. 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. SCF Done: E(RHF) = -231.689122767 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 -0.003364781 -0.003911184 0.002701974 2 1 0.000507634 0.000814435 0.000366068 3 1 -0.000165398 0.002695696 -0.003762097 4 6 -0.006838842 0.001938091 0.002282459 5 1 0.001886159 -0.001022217 0.001038240 6 1 0.002501625 -0.000525992 -0.001074948 7 6 -0.001405417 0.000155199 0.001376851 8 1 0.002001814 -0.002288912 0.000713039 9 1 0.002411831 -0.000826514 -0.000358183 10 6 -0.000734477 0.001668754 -0.000463979 11 1 -0.000938370 -0.003379063 0.000818230 12 1 0.000365496 -0.002548378 -0.000314646 13 6 -0.001190007 0.003211310 -0.006942968 14 1 -0.003575703 0.000000744 -0.000496203 15 6 0.007758879 0.001005034 0.002003707 16 1 0.000779555 0.003012996 0.002112458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007758879 RMS 0.002587550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893929 RMS 0.002649256 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 TightC=F 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=-3.01294072D-03 EMin= 2.35427267D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110712 RMS(Int)= 0.00454727 Iteration 2 RMS(Cart)= 0.00572053 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 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R2 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R3 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R4 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R5 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R6 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R7 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R8 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 R9 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R10 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R11 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R12 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 R13 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R14 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R15 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 A1 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A2 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A3 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A4 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A5 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A6 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A7 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A8 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A9 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A10 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A11 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A12 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A13 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 A14 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A15 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A16 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 A17 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A18 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A19 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A20 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A21 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A22 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A23 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A24 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 D1 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D2 1.07495 0.00069 -0.00156 0.03150 0.02992 1.10487 D3 -1.01216 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D4 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 D5 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D6 -3.06398 0.00033 -0.00437 0.02687 0.02259 -3.04139 D7 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D8 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D9 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D10 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D11 0.58878 -0.00030 -0.00367 0.13636 0.13255 0.72134 D12 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D13 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D14 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D15 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D16 -1.67313 0.00018 0.00576 -0.10193 -0.09630 -1.76944 D17 1.47752 -0.00038 0.00525 -0.13407 -0.12873 1.34879 D18 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D19 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D20 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D21 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D22 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D23 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 D24 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D25 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D26 -0.01512 0.00017 0.00085 -0.00520 -0.00450 -0.01962 D27 3.11721 0.00073 0.00137 0.02749 0.02902 -3.13695 D28 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D29 -0.02439 0.00070 0.00137 0.02675 0.02828 0.00389 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.357096 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951001 1.396417 -2.875738 2 1 0 -3.475046 2.260847 -2.479031 3 1 0 -1.919853 1.687135 -3.050627 4 6 0 -3.598032 1.009868 -4.233142 5 1 0 -3.087113 0.141925 -4.633146 6 1 0 -3.449965 1.836243 -4.923631 7 6 0 -1.982970 -0.542194 -1.634600 8 1 0 -1.033284 -0.418984 -2.123490 9 1 0 -2.056831 -1.351218 -0.933033 10 6 0 -5.605471 -0.478801 -4.054448 11 1 0 -5.001528 -1.363869 -4.128836 12 1 0 -6.662786 -0.626418 -3.940390 13 6 0 -2.996071 0.260689 -1.877088 14 1 0 -3.930493 0.109909 -1.369063 15 6 0 -5.076770 0.724336 -4.099915 16 1 0 -5.711997 1.589559 -4.017962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085928 0.000000 3 H 1.085527 1.753423 0.000000 4 C 1.552616 2.158004 2.161786 0.000000 5 H 2.163507 3.046397 2.500907 1.083681 0.000000 6 H 2.153202 2.481328 2.423143 1.087012 1.756917 7 C 2.497143 3.285787 2.641784 3.430706 3.267787 8 H 2.745760 3.642816 2.466034 3.615271 3.291080 9 H 3.481830 4.177135 3.706016 4.340593 4.120897 10 C 3.457168 3.811342 4.391209 2.505570 2.657502 11 H 3.659794 4.265041 4.468543 2.759585 2.487313 12 H 4.359208 4.542418 5.351600 3.486525 3.722324 13 C 1.513013 2.142985 2.137799 2.544527 2.760117 14 H 2.210107 2.462924 3.059080 3.020498 3.371431 15 C 2.543461 2.748391 3.463251 1.511934 2.140624 16 H 2.994174 2.796943 3.914795 2.202543 3.060084 6 7 8 9 10 6 H 0.000000 7 C 4.315874 0.000000 8 H 4.332111 1.075220 0.000000 9 H 5.293921 1.073392 1.825897 0.000000 10 C 3.280414 4.356857 4.963575 4.805953 0.000000 11 H 3.644141 4.001007 4.545458 4.345636 1.074069 12 H 4.165775 5.217705 5.919075 5.548364 1.073645 13 C 3.459742 1.315217 2.091699 2.090850 3.478033 14 H 3.980715 2.070892 3.040183 2.415703 3.219227 15 C 2.135729 4.153730 4.643621 4.843252 1.314965 16 H 2.449057 4.912273 5.432645 5.614730 2.071423 11 12 13 14 15 11 H 0.000000 12 H 1.827326 0.000000 13 C 3.425115 4.299880 0.000000 14 H 3.306884 3.823523 1.074229 0.000000 15 C 2.089760 2.089362 3.079811 3.024735 0.000000 16 H 3.039703 2.412586 3.704793 3.518492 1.076495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668656 1.037999 -0.301497 2 1 0 -0.440593 1.466137 -1.273054 3 1 0 -1.351611 1.713115 0.204627 4 6 0 0.647020 0.951281 0.518315 5 1 0 0.431056 0.516648 1.487242 6 1 0 1.012011 1.962916 0.676341 7 6 0 -2.326197 -0.741577 0.265418 8 1 0 -2.763826 -0.130443 1.034245 9 1 0 -2.755119 -1.716021 0.128837 10 6 0 2.012099 -1.107747 0.100172 11 1 0 1.521805 -1.638779 0.894679 12 1 0 2.762897 -1.646422 -0.446497 13 6 0 -1.325324 -0.314238 -0.473116 14 1 0 -0.913357 -0.950675 -1.234167 15 6 0 1.707746 0.138434 -0.188851 16 1 0 2.216610 0.638615 -0.994901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956839 2.1802592 1.8050176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4876772112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005944 0.002155 -0.004048 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723245. 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. SCF Done: E(RHF) = -231.691276258 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000052077 0.000648875 0.001673560 2 1 0.000786307 0.000019429 0.000760669 3 1 -0.000684549 -0.000225317 0.000022854 4 6 -0.001039361 -0.000962544 -0.001421250 5 1 0.000275148 0.000177374 0.000600250 6 1 -0.000353499 -0.001306618 -0.000434613 7 6 0.001527642 -0.000225014 0.001100037 8 1 0.000037372 -0.000287329 0.000215796 9 1 0.000165251 -0.000178826 -0.000135639 10 6 -0.001072666 -0.001110965 -0.000701773 11 1 -0.000187563 -0.000293618 -0.000296454 12 1 0.000125729 -0.000407525 0.000070426 13 6 -0.000850560 0.001724744 -0.001811958 14 1 -0.000439535 -0.000276390 -0.000920722 15 6 0.001790887 0.002525729 0.000695796 16 1 -0.000132678 0.000177995 0.000583023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525729 RMS 0.000879058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082066 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 TightC=F 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=-1.28928488D-03 EMin= 1.90173858D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761841 RMS(Int)= 0.01037950 Iteration 2 RMS(Cart)= 0.01525296 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 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R2 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R3 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R4 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R5 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R6 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R7 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R8 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 R9 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R10 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R11 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R12 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 R13 2.48492 0.00208 0.00042 0.00813 0.00856 2.49348 R14 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R15 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 A1 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A2 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A3 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A4 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A5 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A6 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A7 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A8 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A9 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A10 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A11 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A12 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A13 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 A14 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A15 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A16 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 A17 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A18 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A19 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A20 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A21 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A22 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A23 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A24 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 D1 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D2 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D3 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D4 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15957 D5 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D6 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D7 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D8 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D9 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D10 -2.44738 0.00077 0.05446 0.15355 0.20801 -2.23936 D11 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D12 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D13 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D14 1.72724 0.00061 0.06322 0.14755 0.21069 1.93793 D15 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17419 D16 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97855 D17 1.34879 -0.00046 -0.06104 -0.13547 -0.19645 1.15233 D18 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D19 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D20 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D21 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D22 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D23 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 D24 -3.11928 0.00014 0.00149 0.00450 0.00602 -3.11326 D25 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D26 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D27 -3.13695 -0.00036 0.01376 -0.03008 -0.01626 3.12997 D28 3.12122 0.00002 -0.00249 0.00849 0.00594 3.12716 D29 0.00389 -0.00017 0.01341 -0.02066 -0.00718 -0.00330 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.557880 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 -2.930309 1.351861 -2.902502 2 1 0 -3.442680 2.215464 -2.490047 3 1 0 -1.907717 1.646423 -3.109611 4 6 0 -3.620410 0.946734 -4.233077 5 1 0 -3.150503 0.048265 -4.614567 6 1 0 -3.462529 1.739644 -4.957205 7 6 0 -1.881933 -0.448782 -1.519902 8 1 0 -0.897171 -0.204348 -1.875775 9 1 0 -1.942753 -1.267253 -0.828008 10 6 0 -5.712067 -0.432311 -4.157601 11 1 0 -5.181053 -1.328128 -4.424054 12 1 0 -6.768482 -0.537337 -3.998706 13 6 0 -2.952264 0.218459 -1.907828 14 1 0 -3.920728 -0.055147 -1.530200 15 6 0 -5.100967 0.731381 -4.041691 16 1 0 -5.667646 1.610516 -3.783366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084139 1.750366 0.000000 4 C 1.552673 2.163196 2.164500 0.000000 5 H 2.163103 3.048886 2.522602 1.083325 0.000000 6 H 2.157646 2.512701 2.416555 1.085355 1.753718 7 C 2.500599 3.236560 2.630157 3.511564 3.381313 8 H 2.758552 3.565450 2.443135 3.781255 3.555601 9 H 3.484043 4.140226 3.700871 4.394401 4.186559 10 C 3.535070 3.865432 4.460101 2.506490 2.646012 11 H 3.816191 4.395380 4.614158 2.765335 2.460465 12 H 4.416141 4.573284 5.402439 3.488231 3.716449 13 C 1.508131 2.137174 2.138794 2.526575 2.719319 14 H 2.200867 2.511078 3.072799 2.898189 3.180764 15 C 2.528735 2.712935 3.450061 1.508328 2.144561 16 H 2.887185 2.643692 3.819988 2.198641 3.076936 6 7 8 9 10 6 H 0.000000 7 C 4.370646 0.000000 8 H 4.455937 1.075245 0.000000 9 H 5.329298 1.073457 1.822313 0.000000 10 C 3.227565 4.650554 5.333097 5.098141 0.000000 11 H 3.556516 4.482359 5.109624 4.839611 1.074923 12 H 4.127068 5.480025 6.252201 5.820118 1.073449 13 C 3.445732 1.319586 2.098381 2.095821 3.619598 14 H 3.895585 2.076473 3.046897 2.423770 3.202246 15 C 2.130549 4.256100 4.820652 4.929159 1.319492 16 H 2.501422 4.867813 5.448859 5.557924 2.077299 11 12 13 14 15 11 H 0.000000 12 H 1.823788 0.000000 13 C 3.700111 4.416619 0.000000 14 H 3.403423 3.799438 1.074889 0.000000 15 C 2.096233 2.095734 3.071381 2.884298 0.000000 16 H 3.046783 2.423114 3.581726 3.301956 1.077374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693850 0.991946 -0.279783 2 1 0 -0.496607 1.392121 -1.269433 3 1 0 -1.365013 1.679055 0.222988 4 6 0 0.642017 0.920463 0.508343 5 1 0 0.457981 0.463773 1.473309 6 1 0 0.994446 1.932639 0.679481 7 6 0 -2.451018 -0.716416 0.217062 8 1 0 -3.004245 -0.027759 0.830122 9 1 0 -2.862076 -1.704230 0.130081 10 6 0 2.189082 -1.013719 0.123610 11 1 0 1.886857 -1.491383 1.037917 12 1 0 2.925416 -1.532034 -0.460732 13 6 0 -1.334655 -0.368450 -0.394459 14 1 0 -0.808960 -1.084774 -0.999366 15 6 0 1.689728 0.147927 -0.253591 16 1 0 2.024376 0.602087 -1.171461 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6197997 2.0231025 1.7196595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4328868122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.010918 -0.001723 -0.010218 Ang= 1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722956. 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. SCF Done: E(RHF) = -231.692393839 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000570044 -0.000211039 0.000003286 2 1 -0.000314421 0.000657608 0.000133215 3 1 0.000426450 -0.000540123 0.000516332 4 6 -0.000540182 0.000801017 0.000440785 5 1 -0.000500609 -0.000251689 0.000157306 6 1 -0.000177641 0.000565377 -0.000766402 7 6 -0.002808109 0.001980950 -0.000588811 8 1 -0.000496219 0.000243763 -0.000321774 9 1 -0.000481596 0.000164217 0.000226846 10 6 0.001065579 0.003242204 -0.000327844 11 1 0.000281166 0.000520453 0.000575694 12 1 -0.000118253 0.000386727 -0.000051608 13 6 0.004779617 -0.002187588 0.001637158 14 1 0.000192751 -0.000306349 -0.000532394 15 6 -0.002052597 -0.004666260 -0.001593665 16 1 0.000174021 -0.000399267 0.000491876 ------------------------------------------------------------------- Cartesian Forces: Max 0.004779617 RMS 0.001363402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479758 RMS 0.000943946 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 TightC=F 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=-1.03579203D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28172 -0.28172 Iteration 1 RMS(Cart)= 0.11248720 RMS(Int)= 0.00562875 Iteration 2 RMS(Cart)= 0.00843136 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 (Linear) (Quad) (Total) R1 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R2 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R3 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R4 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R5 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R6 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R7 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R8 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 R9 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R10 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R11 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R12 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 R13 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R14 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R15 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 A1 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A2 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A3 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A4 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A5 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A6 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A7 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A8 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A9 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A10 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A11 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A12 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A13 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 A14 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A15 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A16 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 A17 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A18 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A19 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A20 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A21 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A22 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A23 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A24 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 D1 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D2 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D3 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D4 1.15957 -0.00003 0.01378 -0.00689 0.00689 1.16646 D5 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D6 -2.98869 -0.00008 0.01485 -0.01204 0.00281 -2.98588 D7 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D8 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D9 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D10 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D11 0.93171 0.00039 0.05926 0.13498 0.19425 1.12596 D12 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D13 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D14 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D15 -1.17419 0.00052 0.06002 0.13868 0.19869 -0.97549 D16 -1.97855 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D17 1.15233 -0.00018 -0.05534 -0.01648 -0.07182 1.08051 D18 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 D19 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D20 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D21 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D22 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D23 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 D24 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D25 -0.00227 -0.00015 0.00097 -0.00773 -0.00676 -0.00903 D26 -0.02276 0.00043 -0.00088 0.01957 0.01869 -0.00407 D27 3.12997 0.00045 -0.00458 0.02985 0.02527 -3.12794 D28 3.12716 0.00011 0.00167 0.00383 0.00551 3.13266 D29 -0.00330 0.00013 -0.00202 0.01411 0.01209 0.00879 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.396999 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904798 1.305203 -2.931469 2 1 0 -3.395138 2.171428 -2.494782 3 1 0 -1.883434 1.588454 -3.160428 4 6 0 -3.643074 0.927665 -4.246836 5 1 0 -3.202538 0.023492 -4.649580 6 1 0 -3.492728 1.724508 -4.970400 7 6 0 -1.835224 -0.385329 -1.431562 8 1 0 -0.847449 -0.031811 -1.665692 9 1 0 -1.891491 -1.209082 -0.745324 10 6 0 -5.772594 -0.394126 -4.198135 11 1 0 -5.278178 -1.287037 -4.534755 12 1 0 -6.826687 -0.477405 -4.012512 13 6 0 -2.913051 0.161687 -1.950257 14 1 0 -3.884112 -0.222272 -1.694751 15 6 0 -5.120538 0.734330 -4.019174 16 1 0 -5.648176 1.605737 -3.668485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084360 1.751626 0.000000 4 C 1.554920 2.162894 2.171003 0.000000 5 H 2.164102 3.048586 2.531148 1.083422 0.000000 6 H 2.163035 2.517528 2.425765 1.086788 1.755162 7 C 2.500321 3.178172 2.624333 3.594168 3.520273 8 H 2.760883 3.468771 2.435726 3.924081 3.801721 9 H 3.482477 4.092605 3.695809 4.460305 4.298988 10 C 3.566009 3.890472 4.486984 2.506863 2.642612 11 H 3.863052 4.434897 4.656341 2.767918 2.457429 12 H 4.441572 4.592967 5.424902 3.487767 3.713652 13 C 1.506809 2.137283 2.135484 2.528623 2.718317 14 H 2.195839 2.570788 3.070774 2.809554 3.042361 15 C 2.533476 2.714042 3.456271 1.507351 2.140426 16 H 2.856508 2.602646 3.798908 2.194244 3.073628 6 7 8 9 10 6 H 0.000000 7 C 4.440959 0.000000 8 H 4.582931 1.074938 0.000000 9 H 5.387132 1.073619 1.822929 0.000000 10 C 3.206680 4.812160 5.549918 5.258233 0.000000 11 H 3.528034 4.721951 5.425723 5.082865 1.074733 12 H 4.108680 5.620008 6.438742 5.963726 1.073547 13 C 3.449595 1.315288 2.094070 2.091520 3.679521 14 H 3.830537 2.072149 3.042769 2.417798 3.140514 15 C 2.129565 4.329279 4.938130 4.992162 1.315529 16 H 2.520921 4.848378 5.453414 5.529987 2.072549 11 12 13 14 15 11 H 0.000000 12 H 1.823766 0.000000 13 C 3.791077 4.469662 0.000000 14 H 3.338078 3.754445 1.075020 0.000000 15 C 2.092032 2.092675 3.079178 2.801210 0.000000 16 H 3.042279 2.417999 3.538149 3.217012 1.077374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703940 0.960558 -0.259746 2 1 0 -0.542087 1.325289 -1.270810 3 1 0 -1.364041 1.661525 0.239001 4 6 0 0.663561 0.923768 0.479419 5 1 0 0.519051 0.495258 1.463949 6 1 0 1.017062 1.943555 0.606620 7 6 0 -2.535242 -0.686021 0.172362 8 1 0 -3.162516 0.063607 0.619661 9 1 0 -2.941978 -1.678759 0.131198 10 6 0 2.268332 -0.970463 0.131629 11 1 0 2.041432 -1.397502 1.091424 12 1 0 2.989287 -1.498335 -0.463416 13 6 0 -1.341369 -0.404124 -0.302175 14 1 0 -0.741633 -1.181986 -0.739114 15 6 0 1.690505 0.133402 -0.290525 16 1 0 1.934336 0.524632 -1.264292 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981932 1.9418631 1.6645095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8976678921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013926 -0.001850 -0.001940 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722997. 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. SCF Done: E(RHF) = -231.692610713 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.000710988 0.000390824 -0.001271414 2 1 -0.000129188 0.000034583 0.000223224 3 1 -0.000029199 -0.000087108 0.000111337 4 6 0.001544672 0.000090280 0.000499713 5 1 -0.000133001 -0.000096698 -0.000516047 6 1 -0.000080152 -0.000036111 0.000195567 7 6 0.001599123 -0.000426919 0.000943613 8 1 -0.000094605 -0.000049324 -0.000330308 9 1 -0.000292251 0.000109446 0.000003049 10 6 -0.000566033 -0.001736074 0.000093959 11 1 0.000041222 0.000323803 -0.000418047 12 1 0.000028229 0.000362394 -0.000021987 13 6 -0.000517185 -0.000379790 0.000172185 14 1 -0.000019059 0.000225199 0.000168477 15 6 -0.000367937 0.001216467 0.000747762 16 1 -0.000273648 0.000059028 -0.000601084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736074 RMS 0.000578902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801640 RMS 0.000452383 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 TightC=F 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 0.24268 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=-3.22826513D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77600 0.23505 -0.01105 Iteration 1 RMS(Cart)= 0.02277023 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 (Linear) (Quad) (Total) R1 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R2 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R3 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R4 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R5 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R6 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R7 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R8 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 R9 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R10 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R11 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R12 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 R13 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R14 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R15 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 A1 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A2 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A3 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A4 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A5 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A6 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A7 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A8 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A9 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A10 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A11 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A12 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A13 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 A14 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A15 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A16 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 A17 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A18 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A19 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A20 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A21 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A22 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A23 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A24 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 D1 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D2 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D3 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D4 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 D5 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D6 -2.98588 0.00026 -0.00005 0.01896 0.01892 -2.96697 D7 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D8 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D9 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D10 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D11 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D12 0.02409 -0.00017 -0.04217 0.01593 -0.02624 -0.00215 D13 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D14 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D15 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D16 -2.04407 -0.00045 0.01236 -0.01961 -0.00725 -2.05132 D17 1.08051 -0.00012 0.01392 -0.00460 0.00932 1.08983 D18 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 D19 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D20 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D21 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00401 D22 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D23 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 D24 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D25 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D26 -0.00407 -0.00024 -0.00422 0.00445 0.00023 -0.00384 D27 -3.12794 -0.00058 -0.00584 -0.01120 -0.01704 3.13821 D28 3.13266 0.00026 -0.00117 0.01398 0.01280 -3.13772 D29 0.00879 -0.00008 -0.00279 -0.00168 -0.00446 0.00433 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.087851 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913146 1.303446 -2.921441 2 1 0 -3.412853 2.165113 -2.486348 3 1 0 -1.894735 1.596900 -3.149845 4 6 0 -3.642965 0.919649 -4.238622 5 1 0 -3.204369 0.012151 -4.636156 6 1 0 -3.483505 1.713072 -4.963629 7 6 0 -1.818390 -0.386798 -1.435573 8 1 0 -0.834886 -0.044788 -1.702065 9 1 0 -1.864929 -1.201560 -0.738166 10 6 0 -5.781438 -0.391389 -4.210788 11 1 0 -5.286905 -1.286046 -4.541917 12 1 0 -6.839688 -0.464646 -4.046490 13 6 0 -2.906288 0.162113 -1.934273 14 1 0 -3.873417 -0.210000 -1.648262 15 6 0 -5.125672 0.735244 -4.025138 16 1 0 -5.656026 1.612980 -3.695427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086961 0.000000 3 H 1.084179 1.751507 0.000000 4 C 1.553995 2.162081 2.168044 0.000000 5 H 2.166218 3.049654 2.536866 1.083492 0.000000 6 H 2.159545 2.519178 2.414021 1.086547 1.754506 7 C 2.502643 3.187271 2.622903 3.590677 3.510531 8 H 2.761118 3.484921 2.431972 3.905070 3.771814 9 H 3.484322 4.097157 3.694383 4.462526 4.296687 10 C 3.572392 3.888392 4.492811 2.508518 2.642928 11 H 3.868610 4.432599 4.664339 2.767602 2.455840 12 H 4.450799 4.592698 5.431989 3.488871 3.713568 13 C 1.509035 2.138552 2.135291 2.535069 2.722409 14 H 2.198551 2.560405 3.071616 2.835345 3.069933 15 C 2.536981 2.710378 3.456522 1.509305 2.141872 16 H 2.866750 2.607402 3.800688 2.197312 3.075426 6 7 8 9 10 6 H 0.000000 7 C 4.430491 0.000000 8 H 4.554454 1.074835 0.000000 9 H 5.382324 1.073489 1.824339 0.000000 10 C 3.205624 4.838139 5.557176 5.296653 0.000000 11 H 3.524884 4.742216 5.424569 5.117185 1.074534 12 H 4.104579 5.660069 6.459896 6.019658 1.073430 13 C 3.451906 1.316635 2.094621 2.091580 3.708823 14 H 3.852519 2.073555 3.043495 2.417745 3.199998 15 C 2.129232 4.347752 4.941252 5.018749 1.316737 16 H 2.517579 4.881957 5.474037 5.571306 2.073360 11 12 13 14 15 11 H 0.000000 12 H 1.825180 0.000000 13 C 3.816321 4.508427 0.000000 14 H 3.395448 3.822971 1.074993 0.000000 15 C 2.092528 2.092377 3.102557 2.848012 0.000000 16 H 3.042557 2.416781 3.573197 3.269838 1.077221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702190 0.954626 -0.264554 2 1 0 -0.531422 1.318296 -1.274538 3 1 0 -1.360012 1.660259 0.230214 4 6 0 0.658949 0.912073 0.484040 5 1 0 0.511975 0.472611 1.463441 6 1 0 1.006058 1.932082 0.624324 7 6 0 -2.545575 -0.678855 0.179173 8 1 0 -3.150480 0.070573 0.656369 9 1 0 -2.966587 -1.664832 0.124612 10 6 0 2.283783 -0.966193 0.130923 11 1 0 2.052699 -1.402084 1.085502 12 1 0 3.021665 -1.475295 -0.459499 13 6 0 -1.355381 -0.404865 -0.312658 14 1 0 -0.776618 -1.181654 -0.778751 15 6 0 1.699363 0.137129 -0.287323 16 1 0 1.959025 0.546555 -1.249275 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486898 1.9209196 1.6545066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5651343486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001801 0.000237 0.000039 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692653094 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000025460 -0.000684164 -0.000677939 2 1 -0.000009395 -0.000058908 0.000263655 3 1 0.000181286 0.000010390 0.000186506 4 6 0.000095701 0.000039376 0.000742677 5 1 -0.000027700 -0.000039381 -0.000150282 6 1 -0.000168289 0.000057575 -0.000092520 7 6 -0.000271758 0.000108239 -0.000299220 8 1 -0.000041190 0.000084346 0.000066548 9 1 -0.000035572 -0.000081077 -0.000107327 10 6 0.000148173 0.000282373 -0.000187190 11 1 0.000007825 0.000027907 0.000092554 12 1 0.000026930 -0.000028257 0.000231428 13 6 0.000371388 0.000587672 0.000503898 14 1 -0.000129209 -0.000009872 -0.000098767 15 6 -0.000141521 -0.000266591 -0.000603786 16 1 0.000018792 -0.000029629 0.000129766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742677 RMS 0.000263902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479220 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 Swapping 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 TightC=F 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=-3.83595541D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74708 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107442 RMS(Int)= 0.00003788 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 (Linear) (Quad) (Total) R1 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R2 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R3 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R4 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R5 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R6 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R7 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R8 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 R9 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R10 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R11 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R12 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 R13 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R14 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R15 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 A1 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A2 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A3 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A4 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A5 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A6 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A7 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A8 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A9 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A10 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A11 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A12 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A13 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 A14 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A15 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A16 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 A17 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A18 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A19 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A20 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A21 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A22 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A23 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A24 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 D1 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D2 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D3 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D4 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 D5 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D6 -2.96697 -0.00007 -0.00687 -0.00513 -0.01200 -2.97897 D7 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D8 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D9 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D10 -2.06296 0.00001 -0.00963 -0.00081 -0.01044 -2.07340 D11 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D12 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D13 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D14 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D15 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D16 -2.05132 0.00009 0.01226 -0.00641 0.00585 -2.04547 D17 1.08983 -0.00007 0.00784 -0.00842 -0.00058 1.08925 D18 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 D19 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D20 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D21 -1.00401 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D22 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D23 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 D24 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D25 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D26 -0.00384 -0.00001 -0.00068 -0.00289 -0.00357 -0.00741 D27 3.13821 0.00015 0.00392 -0.00080 0.00312 3.14133 D28 -3.13772 -0.00028 -0.00368 -0.00498 -0.00866 3.13681 D29 0.00433 -0.00012 0.00092 -0.00289 -0.00197 0.00236 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.033993 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910497 1.306571 -2.923532 2 1 0 -3.405325 2.171762 -2.489580 3 1 0 -1.889808 1.593590 -3.150758 4 6 0 -3.642135 0.924469 -4.239946 5 1 0 -3.201152 0.020602 -4.643481 6 1 0 -3.488691 1.721649 -4.962244 7 6 0 -1.827126 -0.391133 -1.438968 8 1 0 -0.841388 -0.060199 -1.711057 9 1 0 -1.879272 -1.206030 -0.742139 10 6 0 -5.773911 -0.397252 -4.207769 11 1 0 -5.275696 -1.289191 -4.540487 12 1 0 -6.830324 -0.477129 -4.034903 13 6 0 -2.911320 0.169849 -1.931680 14 1 0 -3.881316 -0.192012 -1.641894 15 6 0 -5.123816 0.732926 -4.024974 16 1 0 -5.657436 1.606972 -3.690730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087072 0.000000 3 H 1.084351 1.751637 0.000000 4 C 1.553783 2.162313 2.169032 0.000000 5 H 2.167123 3.050978 2.534193 1.083644 0.000000 6 H 2.159385 2.514681 2.419568 1.086626 1.754381 7 C 2.501964 3.187935 2.621694 3.587554 3.510894 8 H 2.760321 3.487338 2.430420 3.899876 3.764854 9 H 3.483542 4.097788 3.693159 4.458852 4.297960 10 C 3.570913 3.893867 4.490766 2.508476 2.642638 11 H 3.866095 4.436519 4.658971 2.767515 2.455586 12 H 4.447671 4.597310 5.429391 3.488706 3.713354 13 C 1.508611 2.136106 2.134637 2.536067 2.731326 14 H 2.197917 2.555888 3.071017 2.837888 3.085021 15 C 2.537917 2.716779 3.458873 1.509397 2.141634 16 H 2.867841 2.614145 3.806149 2.197473 3.075328 6 7 8 9 10 6 H 0.000000 7 C 4.431492 0.000000 8 H 4.555592 1.074817 0.000000 9 H 5.382455 1.073474 1.824536 0.000000 10 C 3.206431 4.821141 5.538679 5.275692 0.000000 11 H 3.526531 4.724252 5.401776 5.096083 1.074465 12 H 4.106226 5.637221 6.437504 5.990535 1.073439 13 C 3.453370 1.316412 2.094329 2.091213 3.700894 14 H 3.852399 2.073770 3.043570 2.417844 3.194958 15 C 2.128304 4.338098 4.931780 5.006358 1.316564 16 H 2.516616 4.871769 5.467439 5.557130 2.073116 11 12 13 14 15 11 H 0.000000 12 H 1.825357 0.000000 13 C 3.811161 4.494522 0.000000 14 H 3.398520 3.808469 1.075087 0.000000 15 C 2.092315 2.092009 3.097430 2.842250 0.000000 16 H 3.042297 2.416112 3.563809 3.254025 1.077230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703278 0.958819 -0.262540 2 1 0 -0.536645 1.327699 -1.271444 3 1 0 -1.363293 1.659419 0.236815 4 6 0 0.659746 0.916584 0.482189 5 1 0 0.515740 0.483452 1.465013 6 1 0 1.010380 1.936435 0.615292 7 6 0 -2.536774 -0.684355 0.182533 8 1 0 -3.139944 0.058915 0.671375 9 1 0 -2.953123 -1.672189 0.126113 10 6 0 2.275640 -0.970111 0.133307 11 1 0 2.043752 -1.401778 1.089532 12 1 0 3.005883 -1.487646 -0.459293 13 6 0 -1.353168 -0.401443 -0.319443 14 1 0 -0.774558 -1.172241 -0.795774 15 6 0 1.697216 0.135378 -0.287001 16 1 0 1.955514 0.538703 -1.251904 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995338 1.9303995 1.6597476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6418457790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000191 0.000055 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692660331 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000134542 -0.000127673 -0.000025705 2 1 -0.000017768 0.000087133 -0.000036140 3 1 -0.000014526 0.000009121 -0.000027816 4 6 -0.000011257 0.000054501 0.000116597 5 1 0.000007373 0.000005293 0.000059036 6 1 0.000053030 0.000043749 -0.000036459 7 6 -0.000141985 -0.000021750 -0.000124949 8 1 -0.000013948 0.000032544 0.000046832 9 1 0.000020973 0.000036497 0.000055609 10 6 0.000072672 0.000120536 0.000045391 11 1 -0.000005998 -0.000011684 0.000038602 12 1 -0.000021612 0.000000342 -0.000084919 13 6 0.000112022 -0.000112373 -0.000200101 14 1 0.000015370 0.000030098 0.000037163 15 6 0.000070926 -0.000165189 0.000125373 16 1 0.000009271 0.000018856 0.000011486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200101 RMS 0.000074131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331533 RMS 0.000065071 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4305D-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=-6.22167886D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172762 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000368 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 (Linear) (Quad) (Total) R1 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R2 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R3 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R4 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R5 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R6 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R7 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R8 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 R9 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R10 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R11 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R12 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 R13 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R14 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R15 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 A1 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A2 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A3 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A4 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A5 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A6 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A7 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A8 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A9 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A10 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A11 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A12 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A13 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 A14 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A15 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A16 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 A17 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A18 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A19 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A20 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A21 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A22 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A23 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A24 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 D1 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D2 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D3 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D4 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 D5 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D6 -2.97897 -0.00002 0.00144 -0.00094 0.00050 -2.97846 D7 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D8 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D9 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D10 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D11 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D12 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D13 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D14 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D15 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D16 -2.04547 0.00001 0.00122 -0.00101 0.00021 -2.04526 D17 1.08925 0.00004 0.00173 0.00009 0.00182 1.09108 D18 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 D19 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D20 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D21 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D22 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D23 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 D24 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D25 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D26 -0.00741 0.00005 0.00102 0.00060 0.00161 -0.00580 D27 3.14133 0.00002 0.00049 -0.00055 -0.00007 3.14126 D28 3.13681 0.00009 0.00146 0.00091 0.00237 3.13918 D29 0.00236 0.00006 0.00093 -0.00024 0.00069 0.00306 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005767 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910576 1.305837 -2.923889 2 1 0 -3.405508 2.170724 -2.489252 3 1 0 -1.890012 1.593273 -3.151167 4 6 0 -3.642278 0.924456 -4.240018 5 1 0 -3.201541 0.020442 -4.643463 6 1 0 -3.488621 1.721669 -4.962340 7 6 0 -1.826778 -0.390959 -1.438971 8 1 0 -0.841180 -0.057174 -1.708016 9 1 0 -1.878583 -1.205455 -0.741632 10 6 0 -5.774240 -0.396632 -4.206955 11 1 0 -5.276265 -1.289094 -4.538614 12 1 0 -6.830976 -0.475765 -4.035656 13 6 0 -2.910952 0.168091 -1.933552 14 1 0 -3.880820 -0.195019 -1.644946 15 6 0 -5.123730 0.733212 -4.024393 16 1 0 -5.657154 1.607837 -3.691277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087151 0.000000 3 H 1.084355 1.751659 0.000000 4 C 1.553395 2.162043 2.168721 0.000000 5 H 2.166527 3.050564 2.533941 1.083632 0.000000 6 H 2.159244 2.514900 2.419170 1.086696 1.754501 7 C 2.501743 3.187115 2.621601 3.587788 3.511124 8 H 2.760172 3.485634 2.430373 3.901382 3.767516 9 H 3.483367 4.096861 3.693084 4.459355 4.298526 10 C 3.570046 3.892648 4.490171 2.508312 2.642587 11 H 3.864905 4.435083 4.658300 2.767468 2.455679 12 H 4.447434 4.596640 5.429214 3.488578 3.713280 13 C 1.508387 2.136335 2.134491 2.535096 2.729443 14 H 2.197644 2.556466 3.070832 2.836288 3.082037 15 C 2.537136 2.715766 3.458202 1.509228 2.141518 16 H 2.867713 2.613736 3.805692 2.197237 3.075145 6 7 8 9 10 6 H 0.000000 7 C 4.431597 0.000000 8 H 4.556737 1.074803 0.000000 9 H 5.382811 1.073485 1.824460 0.000000 10 C 3.206534 4.821226 5.540308 5.276249 0.000000 11 H 3.527026 4.723706 5.403692 5.095911 1.074460 12 H 4.105947 5.638436 6.439781 5.992432 1.073451 13 C 3.452660 1.316276 2.094175 2.091194 3.699418 14 H 3.851314 2.073622 3.043418 2.417832 3.192112 15 C 2.128468 4.337979 4.932601 5.006589 1.316449 16 H 2.516167 4.872356 5.468016 5.558113 2.073048 11 12 13 14 15 11 H 0.000000 12 H 1.825266 0.000000 13 C 3.808470 4.494438 0.000000 14 H 3.393756 3.807589 1.075075 0.000000 15 C 2.092226 2.091994 3.096347 2.840459 0.000000 16 H 3.042246 2.416164 3.564280 3.254708 1.077254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702924 0.958390 -0.262513 2 1 0 -0.536285 1.326500 -1.271782 3 1 0 -1.362918 1.659445 0.236242 4 6 0 0.659762 0.916686 0.482058 5 1 0 0.515543 0.483497 1.464812 6 1 0 1.010252 1.936657 0.615188 7 6 0 -2.537169 -0.683834 0.181738 8 1 0 -3.142073 0.060646 0.666549 9 1 0 -2.954115 -1.671409 0.124967 10 6 0 2.275307 -0.970061 0.133021 11 1 0 2.042606 -1.402497 1.088696 12 1 0 3.006956 -1.486595 -0.458739 13 6 0 -1.352348 -0.401922 -0.317568 14 1 0 -0.773062 -1.173356 -0.792019 15 6 0 1.696878 0.135345 -0.287140 16 1 0 1.956069 0.539495 -1.251484 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044561 1.9308189 1.6599458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6685280752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000052 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661135 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000027437 -0.000026419 -0.000061379 2 1 0.000003149 0.000014716 -0.000004048 3 1 -0.000003974 0.000015200 -0.000008260 4 6 0.000040222 0.000023942 0.000070364 5 1 -0.000002830 0.000003263 0.000007972 6 1 -0.000004292 -0.000005768 -0.000015525 7 6 0.000022110 0.000017048 0.000079355 8 1 0.000002893 -0.000026367 -0.000030225 9 1 0.000005855 -0.000013946 -0.000016905 10 6 -0.000019566 -0.000019093 -0.000005941 11 1 0.000001241 -0.000007542 0.000008493 12 1 0.000000587 -0.000005605 0.000001307 13 6 -0.000033251 0.000026151 0.000018534 14 1 0.000006365 -0.000030236 -0.000022134 15 6 0.000001060 0.000037041 -0.000046542 16 1 0.000007866 -0.000002384 0.000024935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079355 RMS 0.000025517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055474 RMS 0.000014642 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 Swapping 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 0.03619 0.04238 Eigenvalues --- 0.04602 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=-4.36456111D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70083 0.21609 0.06254 0.02269 -0.00215 Iteration 1 RMS(Cart)= 0.00089631 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 (Linear) (Quad) (Total) R1 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R2 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R3 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R4 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R5 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R6 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R7 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R8 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 R9 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R10 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R11 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R14 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R15 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 A1 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A2 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A3 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A4 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A5 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A6 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A7 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A8 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A9 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A10 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A11 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A12 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A13 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 A14 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A15 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A16 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 A17 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A18 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A19 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A20 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A21 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A22 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A23 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A24 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 D1 -3.07054 0.00000 0.00049 0.00050 0.00100 -3.06954 D2 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D3 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93403 D4 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 D5 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D6 -2.97846 0.00001 0.00046 0.00060 0.00106 -2.97740 D7 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D8 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D9 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D10 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D11 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D12 -0.01140 0.00000 0.00098 -0.00022 0.00075 -0.01064 D13 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D14 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D15 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D16 -2.04526 0.00001 -0.00054 0.00037 -0.00017 -2.04543 D17 1.09108 0.00000 -0.00084 0.00014 -0.00071 1.09037 D18 0.07932 0.00001 -0.00067 0.00041 -0.00026 0.07906 D19 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D20 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D21 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00359 D22 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D23 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 D24 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D25 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D26 -0.00580 0.00000 -0.00015 0.00020 0.00005 -0.00575 D27 3.14126 0.00002 0.00017 0.00044 0.00061 -3.14132 D28 3.13918 -0.00001 -0.00024 0.00008 -0.00016 3.13902 D29 0.00306 0.00000 0.00007 0.00033 0.00040 0.00346 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003405 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910819 1.305672 -2.923808 2 1 0 -3.406158 2.170337 -2.489154 3 1 0 -1.890406 1.593667 -3.151047 4 6 0 -3.642229 0.924098 -4.239918 5 1 0 -3.201714 0.019741 -4.642805 6 1 0 -3.488094 1.720902 -4.962605 7 6 0 -1.826260 -0.390396 -1.438467 8 1 0 -0.840812 -0.055899 -1.707169 9 1 0 -1.877694 -1.205484 -0.741792 10 6 0 -5.774756 -0.396137 -4.207145 11 1 0 -5.277055 -1.288888 -4.538443 12 1 0 -6.831545 -0.474858 -4.035975 13 6 0 -2.910670 0.167733 -1.933639 14 1 0 -3.880330 -0.196821 -1.646167 15 6 0 -5.123813 0.733491 -4.024649 16 1 0 -5.656856 1.608285 -3.691359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.084353 1.751615 0.000000 4 C 1.553288 2.161947 2.168604 0.000000 5 H 2.166376 3.050422 2.534188 1.083620 0.000000 6 H 2.159249 2.515286 2.418788 1.086706 1.754490 7 C 2.501830 3.187064 2.621746 3.588003 3.511106 8 H 2.760256 3.485488 2.430534 3.901685 3.767962 9 H 3.483453 4.097029 3.693225 4.459326 4.297918 10 C 3.570048 3.892112 4.490305 2.508340 2.642594 11 H 3.864952 4.434645 4.658688 2.767505 2.455696 12 H 4.447392 4.595975 5.429249 3.488611 3.713293 13 C 1.508423 2.136476 2.134551 2.534993 2.728770 14 H 2.197681 2.557128 3.070880 2.835612 3.080139 15 C 2.537042 2.715255 3.458034 1.509227 2.141500 16 H 2.867303 2.612822 3.805035 2.197215 3.075134 6 7 8 9 10 6 H 0.000000 7 C 4.431571 0.000000 8 H 4.556642 1.074801 0.000000 9 H 5.382600 1.073485 1.824452 0.000000 10 C 3.206462 4.822471 5.541611 5.277386 0.000000 11 H 3.526915 4.724946 5.405241 5.096780 1.074462 12 H 4.105931 5.639774 6.441098 5.993837 1.073451 13 C 3.452592 1.316301 2.094186 2.091235 3.699969 14 H 3.851009 2.073599 3.043394 2.417818 3.191737 15 C 2.128455 4.338815 4.933351 5.007400 1.316469 16 H 2.516402 4.872752 5.468162 5.558714 2.073076 11 12 13 14 15 11 H 0.000000 12 H 1.825255 0.000000 13 C 3.808743 4.495108 0.000000 14 H 3.392449 3.807644 1.075072 0.000000 15 C 2.092243 2.092028 3.096838 2.840582 0.000000 16 H 3.042271 2.416224 3.564591 3.255344 1.077257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702767 0.958082 -0.262641 2 1 0 -0.535784 1.325797 -1.272014 3 1 0 -1.362661 1.659562 0.235643 4 6 0 0.659636 0.916354 0.482222 5 1 0 0.515199 0.482623 1.464693 6 1 0 1.009946 1.936311 0.616016 7 6 0 -2.537861 -0.683407 0.181314 8 1 0 -3.142842 0.061503 0.665364 9 1 0 -2.954723 -1.671073 0.125537 10 6 0 2.275855 -0.969784 0.132812 11 1 0 2.043101 -1.402654 1.088279 12 1 0 3.007666 -1.485971 -0.459050 13 6 0 -1.352514 -0.402137 -0.317171 14 1 0 -0.772748 -1.174266 -0.789895 15 6 0 1.697132 0.135602 -0.287059 16 1 0 1.955961 0.539906 -1.251438 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648898429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000018 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661216 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000006536 0.000004491 -0.000018612 2 1 0.000006772 0.000000197 0.000005676 3 1 0.000005158 0.000007511 0.000004205 4 6 0.000013840 0.000008035 0.000022443 5 1 -0.000002056 -0.000001956 -0.000010162 6 1 -0.000001966 -0.000005193 -0.000004487 7 6 0.000005407 -0.000013202 -0.000006056 8 1 0.000004382 0.000004359 0.000005778 9 1 0.000000291 0.000004924 0.000003137 10 6 -0.000004314 -0.000004805 0.000004787 11 1 -0.000000894 -0.000001340 -0.000008901 12 1 0.000001348 -0.000001821 0.000003272 13 6 -0.000010864 -0.000006970 -0.000003840 14 1 -0.000005175 0.000003173 0.000006872 15 6 -0.000006025 0.000000267 0.000001804 16 1 0.000000632 0.000002330 -0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022443 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011041 RMS 0.000004316 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 Swapping 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= 7.21D-01 Trust test= 7.21D-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 0.01293 0.01762 Eigenvalues --- 0.02692 0.02961 0.03055 0.04091 0.04350 Eigenvalues --- 0.04582 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12633 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21423 Eigenvalues --- 0.21962 0.22275 0.27556 0.29051 0.30871 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=-3.82621494D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81143 0.16530 0.02210 0.00030 0.00087 Iteration 1 RMS(Cart)= 0.00029837 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 (Linear) (Quad) (Total) R1 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R2 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R3 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R4 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R5 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R6 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R7 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R8 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R9 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R10 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R11 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R14 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R15 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 A1 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A2 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A3 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A4 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A5 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A6 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A7 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A8 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A9 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A10 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A11 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A12 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A13 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A14 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A15 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A16 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 A17 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A18 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A19 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A20 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A21 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A22 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A23 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A24 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 D1 -3.06954 0.00000 -0.00021 -0.00011 -0.00032 -3.06986 D2 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D3 -0.93403 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D4 1.17027 0.00000 -0.00023 -0.00005 -0.00029 1.16999 D5 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D6 -2.97740 0.00000 -0.00021 -0.00008 -0.00029 -2.97770 D7 -0.95381 0.00000 -0.00024 -0.00012 -0.00035 -0.95416 D8 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D9 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D10 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D11 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D12 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D13 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D14 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D15 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D16 -2.04543 0.00000 0.00003 -0.00026 -0.00024 -2.04567 D17 1.09037 0.00000 0.00008 -0.00033 -0.00025 1.09012 D18 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 D19 -3.06832 0.00000 0.00011 -0.00030 -0.00020 -3.06852 D20 2.14379 -0.00001 0.00005 -0.00035 -0.00030 2.14349 D21 -1.00359 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D22 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D23 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 D24 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D25 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D26 -0.00575 -0.00001 -0.00004 -0.00014 -0.00018 -0.00593 D27 -3.14132 -0.00001 -0.00010 -0.00007 -0.00018 -3.14149 D28 3.13902 0.00000 -0.00003 -0.00006 -0.00009 3.13893 D29 0.00346 0.00000 -0.00009 0.00000 -0.00008 0.00337 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001198 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-8.790951D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0748 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0735 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3163 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3165 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0751 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5361 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6383 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7306 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.317 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.7446 -DE/DX = 0.0 ! ! A6 A(4,1,13) 111.7724 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.185 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4556 -DE/DX = 0.0 ! ! A9 A(1,4,15) 111.8651 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8796 -DE/DX = 0.0 ! ! A11 A(5,4,15) 110.2859 -DE/DX = 0.0 ! ! A12 A(6,4,15) 109.0685 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.2624 -DE/DX = 0.0 ! ! A14 A(8,7,13) 121.9606 -DE/DX = 0.0 ! ! A15 A(9,7,13) 121.777 -DE/DX = 0.0 ! ! A16 A(11,10,12) 116.3756 -DE/DX = 0.0 ! ! A17 A(11,10,15) 121.7802 -DE/DX = 0.0 ! ! A18 A(12,10,15) 121.844 -DE/DX = 0.0 ! ! A19 A(1,13,7) 124.5336 -DE/DX = 0.0 ! ! A20 A(1,13,14) 115.5469 -DE/DX = 0.0 ! ! A21 A(7,13,14) 119.9128 -DE/DX = 0.0 ! ! A22 A(4,15,10) 125.0298 -DE/DX = 0.0 ! ! A23 A(4,15,16) 115.2978 -DE/DX = 0.0 ! ! A24 A(10,15,16) 119.6716 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -175.8719 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.8173 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -53.5162 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0517 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -50.2591 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) -170.5926 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -54.6493 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -171.9601 -DE/DX = 0.0 ! ! D9 D(13,1,4,15) 67.7064 -DE/DX = 0.0 ! ! D10 D(2,1,13,7) -118.568 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 62.3781 -DE/DX = 0.0 ! ! D12 D(3,1,13,7) -0.6098 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -179.6638 -DE/DX = 0.0 ! ! D14 D(4,1,13,7) 120.8443 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) -58.2096 -DE/DX = 0.0 ! ! D16 D(1,4,15,10) -117.1947 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 62.4735 -DE/DX = 0.0 ! ! D18 D(5,4,15,10) 4.5299 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -175.8019 -DE/DX = 0.0 ! ! D20 D(6,4,15,10) 122.8301 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) -57.5017 -DE/DX = 0.0 ! ! D22 D(8,7,13,1) 0.6497 -DE/DX = 0.0 ! ! D23 D(8,7,13,14) 179.665 -DE/DX = 0.0 ! ! D24 D(9,7,13,1) -179.4261 -DE/DX = 0.0 ! ! D25 D(9,7,13,14) -0.4109 -DE/DX = 0.0 ! ! D26 D(11,10,15,4) -0.3294 -DE/DX = 0.0 ! ! D27 D(11,10,15,16) -179.9841 -DE/DX = 0.0 ! ! D28 D(12,10,15,4) 179.8529 -DE/DX = 0.0 ! ! D29 D(12,10,15,16) 0.1981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910819 1.305672 -2.923808 2 1 0 -3.406158 2.170337 -2.489154 3 1 0 -1.890406 1.593667 -3.151047 4 6 0 -3.642229 0.924098 -4.239918 5 1 0 -3.201714 0.019741 -4.642805 6 1 0 -3.488094 1.720902 -4.962605 7 6 0 -1.826260 -0.390396 -1.438467 8 1 0 -0.840812 -0.055899 -1.707169 9 1 0 -1.877694 -1.205484 -0.741792 10 6 0 -5.774756 -0.396137 -4.207145 11 1 0 -5.277055 -1.288888 -4.538443 12 1 0 -6.831545 -0.474858 -4.035975 13 6 0 -2.910670 0.167733 -1.933639 14 1 0 -3.880330 -0.196821 -1.646167 15 6 0 -5.123813 0.733491 -4.024649 16 1 0 -5.656856 1.608285 -3.691359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.084353 1.751615 0.000000 4 C 1.553288 2.161947 2.168604 0.000000 5 H 2.166376 3.050422 2.534188 1.083620 0.000000 6 H 2.159249 2.515286 2.418788 1.086706 1.754490 7 C 2.501830 3.187064 2.621746 3.588003 3.511106 8 H 2.760256 3.485488 2.430534 3.901685 3.767962 9 H 3.483453 4.097029 3.693225 4.459326 4.297918 10 C 3.570048 3.892112 4.490305 2.508340 2.642594 11 H 3.864952 4.434645 4.658688 2.767505 2.455696 12 H 4.447392 4.595975 5.429249 3.488611 3.713293 13 C 1.508423 2.136476 2.134551 2.534993 2.728770 14 H 2.197681 2.557128 3.070880 2.835612 3.080139 15 C 2.537042 2.715255 3.458034 1.509227 2.141500 16 H 2.867303 2.612822 3.805035 2.197215 3.075134 6 7 8 9 10 6 H 0.000000 7 C 4.431571 0.000000 8 H 4.556642 1.074801 0.000000 9 H 5.382600 1.073485 1.824452 0.000000 10 C 3.206462 4.822471 5.541611 5.277386 0.000000 11 H 3.526915 4.724946 5.405241 5.096780 1.074462 12 H 4.105931 5.639774 6.441098 5.993837 1.073451 13 C 3.452592 1.316301 2.094186 2.091235 3.699969 14 H 3.851009 2.073599 3.043394 2.417818 3.191737 15 C 2.128455 4.338815 4.933351 5.007400 1.316469 16 H 2.516402 4.872752 5.468162 5.558714 2.073076 11 12 13 14 15 11 H 0.000000 12 H 1.825255 0.000000 13 C 3.808743 4.495108 0.000000 14 H 3.392449 3.807644 1.075072 0.000000 15 C 2.092243 2.092028 3.096838 2.840582 0.000000 16 H 3.042271 2.416224 3.564591 3.255344 1.077257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702767 0.958082 -0.262641 2 1 0 -0.535784 1.325797 -1.272014 3 1 0 -1.362661 1.659562 0.235643 4 6 0 0.659636 0.916354 0.482222 5 1 0 0.515199 0.482623 1.464693 6 1 0 1.009946 1.936311 0.616016 7 6 0 -2.537861 -0.683407 0.181314 8 1 0 -3.142842 0.061503 0.665364 9 1 0 -2.954723 -1.671073 0.125537 10 6 0 2.275855 -0.969784 0.132812 11 1 0 2.043101 -1.402654 1.088279 12 1 0 3.007666 -1.485971 -0.459050 13 6 0 -1.352514 -0.402137 -0.317171 14 1 0 -0.772748 -1.174266 -0.789895 15 6 0 1.697132 0.135602 -0.287059 16 1 0 1.955961 0.539906 -1.251438 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 ********************************************************************** 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 5.462640 0.383744 0.393966 0.248858 -0.041349 -0.044837 2 H 0.383744 0.514251 -0.023279 -0.048720 0.003158 -0.000456 3 H 0.393966 -0.023279 0.491675 -0.037512 -0.000743 -0.002193 4 C 0.248858 -0.048720 -0.037512 5.455974 0.388730 0.386857 5 H -0.041349 0.003158 -0.000743 0.388730 0.489408 -0.021915 6 H -0.044837 -0.000456 -0.002193 0.386857 -0.021915 0.503813 7 C -0.080365 0.000665 0.001973 0.000539 0.000863 -0.000026 8 H -0.001840 0.000083 0.002396 0.000012 0.000046 -0.000001 9 H 0.002671 -0.000066 0.000058 -0.000070 -0.000011 0.000001 10 C 0.000615 0.000181 -0.000048 -0.078906 0.001849 0.001061 11 H 0.000001 0.000006 0.000000 -0.001786 0.002247 0.000055 12 H -0.000071 0.000000 0.000001 0.002579 0.000054 -0.000063 13 C 0.265652 -0.048365 -0.050614 -0.090468 -0.000314 0.004085 14 H -0.039533 -0.000048 0.002173 -0.001727 0.000339 0.000020 15 C -0.091485 -0.001455 0.003526 0.270155 -0.048850 -0.048691 16 H 0.000038 0.001979 -0.000037 -0.040629 0.002209 -0.000655 7 8 9 10 11 12 1 C -0.080365 -0.001840 0.002671 0.000615 0.000001 -0.000071 2 H 0.000665 0.000083 -0.000066 0.000181 0.000006 0.000000 3 H 0.001973 0.002396 0.000058 -0.000048 0.000000 0.000001 4 C 0.000539 0.000012 -0.000070 -0.078906 -0.001786 0.002579 5 H 0.000863 0.000046 -0.000011 0.001849 0.002247 0.000054 6 H -0.000026 -0.000001 0.000001 0.001061 0.000055 -0.000063 7 C 5.195735 0.399799 0.396779 0.000054 0.000004 0.000000 8 H 0.399799 0.472545 -0.021971 0.000000 0.000000 0.000000 9 H 0.396779 -0.021971 0.467841 0.000000 0.000000 0.000000 10 C 0.000054 0.000000 0.000000 5.195661 0.399409 0.395995 11 H 0.000004 0.000000 0.000000 0.399409 0.464953 -0.021369 12 H 0.000000 0.000000 0.000000 0.395995 -0.021369 0.466342 13 C 0.544567 -0.054822 -0.051774 0.000109 0.000067 0.000002 14 H -0.038969 0.002189 -0.001941 0.001675 0.000050 0.000035 15 C 0.000198 -0.000001 0.000001 0.541970 -0.054380 -0.051578 16 H 0.000000 0.000000 0.000000 -0.041058 0.002299 -0.002096 13 14 15 16 1 C 0.265652 -0.039533 -0.091485 0.000038 2 H -0.048365 -0.000048 -0.001455 0.001979 3 H -0.050614 0.002173 0.003526 -0.000037 4 C -0.090468 -0.001727 0.270155 -0.040629 5 H -0.000314 0.000339 -0.048850 0.002209 6 H 0.004085 0.000020 -0.048691 -0.000655 7 C 0.544567 -0.038969 0.000198 0.000000 8 H -0.054822 0.002189 -0.000001 0.000000 9 H -0.051774 -0.001941 0.000001 0.000000 10 C 0.000109 0.001675 0.541970 -0.041058 11 H 0.000067 0.000050 -0.054380 0.002299 12 H 0.000002 0.000035 -0.051578 -0.002096 13 C 5.290726 0.394985 -0.000164 0.000154 14 H 0.394985 0.441876 0.004260 0.000078 15 C -0.000164 0.004260 5.288902 0.397758 16 H 0.000154 0.000078 0.397758 0.460400 Mulliken charges: 1 1 C -0.458705 2 H 0.218323 3 H 0.218662 4 C -0.453886 5 H 0.224278 6 H 0.222947 7 C -0.421817 8 H 0.201566 9 H 0.208481 10 C -0.418568 11 H 0.208445 12 H 0.210168 13 C -0.203826 14 H 0.234537 15 C -0.210166 16 H 0.219561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021720 4 C -0.006662 7 C -0.011770 10 C 0.000045 13 C 0.030711 15 C 0.009396 Electronic spatial extent (au): = 772.0317 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= 1.4655 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= -768.8358 YYYY= -212.8843 ZZZZ= -90.0043 XXXY= -11.2196 XXXZ= -30.3017 YYYX= 2.8065 YYYZ= 1.4199 ZZZX= -2.5825 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648898429D+02 E-N=-9.735466230812D+02 KE= 2.312811561639D+02 1\1\GINC-DYN1195-203\FOpt\RHF\3-21G\C6H10\OA1811\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\1,5 Hexadiene Gauche Optimization\\0,1\C,- 2.9108189642,1.3056716746,-2.9238082541\H,-3.4061581106,2.1703370542,- 2.4891539665\H,-1.8904063032,1.5936665466,-3.1510468274\C,-3.642228628 3,0.9240984383,-4.2399182346\H,-3.2017135972,0.019741058,-4.6428046185 \H,-3.4880940625,1.7209021141,-4.9626048346\C,-1.8262604548,-0.3903963 11,-1.4384669835\H,-0.840811978,-0.0558987755,-1.7071688012\H,-1.87769 43852,-1.2054840772,-0.741792148\C,-5.7747564623,-0.3961369422,-4.2071 447535\H,-5.2770548228,-1.2888876634,-4.5384429402\H,-6.8315446952,-0. 4748582724,-4.0359749026\C,-2.9106704535,0.1677330327,-1.9336386288\H, -3.88032987,-0.1968212987,-1.6461673616\C,-5.1238131875,0.7334907345,- 4.0246485847\H,-5.6568561448,1.6082852474,-3.6913586799\\Version=EM64M -G09RevD.01\State=1-A\HF=-231.6926612\RMSD=4.874e-09\RMSF=7.018e-06\Di pole=-0.0175623,0.1115245,-0.0721155\Quadrupole=1.0978186,0.830035,-1. 9278537,0.1152492,-0.88985,-0.5203837\PG=C01 [X(C6H10)]\\@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 54.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:53:04 2013.