Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/Gau-13335.inp" -scrdir="/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/" 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= 13360. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 3-Feb-2014 ****************************************** %chk=15_hexadiene_gauche_OP.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.69867 0.9154 0.09539 C 2.02909 2.15823 -0.18464 H 2.26292 0.36627 0.83014 H 1.49029 2.73775 -0.91176 H 2.85326 2.64799 0.2981 C 0.54396 0.16998 -0.52732 H 0.10368 0.76479 -1.32047 H 0.89563 -0.75822 -0.96686 C -0.54396 -0.17006 0.5273 H -1.3423 -0.73126 0.05356 H -0.09783 -0.80618 1.28541 C -1.10037 1.07919 1.16497 C -2.34213 1.49718 1.04028 H -0.3992 1.65595 1.74419 H -2.68464 2.40248 1.50424 H -3.07016 0.9488 0.47095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0746 estimate D2E/DX2 ! ! R5 R(2,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6777 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8072 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5072 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8243 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8665 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3089 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9663 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9742 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3479 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7149 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4078 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.343 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4072 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3418 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3491 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7158 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9678 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9724 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8065 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5056 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8682 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8232 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3083 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.9789 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.1767 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -1.0896 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 179.1082 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 6.7543 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 125.2119 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -114.684 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -174.2743 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -55.8167 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 64.2874 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -178.2346 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -61.0608 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0022 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.176 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.7632 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -57.1716 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0022 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -178.937 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 114.6787 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -64.273 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -6.7606 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 174.2877 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -125.219 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 55.8292 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.106 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 1.1138 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.195 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9752 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 1.698669 0.915402 0.095389 2 6 0 2.029092 2.158231 -0.184637 3 1 0 2.262923 0.366274 0.830138 4 1 0 1.490286 2.737754 -0.911761 5 1 0 2.853258 2.647992 0.298099 6 6 0 0.543961 0.169984 -0.527324 7 1 0 0.103682 0.764791 -1.320470 8 1 0 0.895630 -0.758217 -0.966865 9 6 0 -0.543958 -0.170060 0.527304 10 1 0 -1.342295 -0.731258 0.053556 11 1 0 -0.097825 -0.806179 1.285410 12 6 0 -1.100371 1.079189 1.164968 13 6 0 -2.342130 1.497177 1.040282 14 1 0 -0.399205 1.655947 1.744187 15 1 0 -2.684637 2.402481 1.504239 16 1 0 -3.070160 0.948800 0.470955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316138 0.000000 3 H 1.076931 2.072573 0.000000 4 H 2.092544 1.074647 3.042219 0.000000 5 H 2.091898 1.073382 2.416154 1.824694 0.000000 6 C 1.508897 2.505229 2.199105 2.763470 3.486359 7 H 2.138065 2.634197 3.073476 2.445873 3.704912 8 H 2.138751 3.225258 2.522536 3.546614 4.127312 9 C 2.528666 3.542370 2.873664 3.829418 4.419845 10 H 3.458424 4.446586 3.847760 4.581419 5.392754 11 H 2.758148 3.933515 2.674892 4.461964 4.649190 12 C 3.000908 3.574815 3.454288 3.711488 4.340943 13 C 4.190386 4.587483 4.746537 4.476261 5.372826 14 H 2.769118 3.141540 3.096073 3.434318 3.695110 15 H 4.838350 5.013102 5.392485 4.835230 5.673035 16 H 4.783711 5.281561 5.376813 5.090180 6.164739 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.085553 1.752648 0.000000 9 C 1.552881 2.169713 2.156590 0.000000 10 H 2.169705 2.493383 2.459734 1.084769 0.000000 11 H 2.156569 3.049453 2.462112 1.085545 1.752651 12 C 2.528702 2.779567 3.450332 1.508918 2.138102 13 C 3.542365 3.477288 4.427022 2.505244 2.634240 14 H 2.873571 3.230971 3.854165 2.199104 3.073500 15 H 4.419857 4.293685 5.377237 3.486384 3.704953 16 H 3.829489 3.649155 4.550684 2.763461 2.445881 11 12 13 14 15 11 H 0.000000 12 C 2.138742 0.000000 13 C 3.225281 1.316141 0.000000 14 H 2.522572 1.076930 2.072595 0.000000 15 H 4.127345 2.091914 1.073379 2.416214 0.000000 16 H 3.546557 2.092540 1.074652 3.042233 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650707 0.109466 -0.289100 2 6 0 2.160023 -1.022189 0.149275 3 1 0 1.921425 0.473016 -1.265996 4 1 0 1.914023 -1.416637 1.118172 5 1 0 2.846266 -1.600513 -0.439590 6 6 0 0.668084 0.964143 0.472968 7 1 0 0.536644 0.572599 1.476032 8 1 0 1.048071 1.977202 0.560987 9 6 0 -0.708280 1.019025 -0.244003 10 1 0 -1.379063 1.664887 0.312446 11 1 0 -0.564691 1.459253 -1.225832 12 6 0 -1.312338 -0.357053 -0.379501 13 6 0 -2.419136 -0.753261 0.212311 14 1 0 -0.763651 -1.045301 -1.000014 15 1 0 -2.799670 -1.749893 0.093725 16 1 0 -2.993723 -0.095401 0.838367 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4212310 2.0750372 1.7392262 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 218.8513851073 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= 9.51D-03 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=4723026. 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) = -231.692167710 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17272 -11.16832 -11.16814 -11.16746 -11.15813 Alpha occ. eigenvalues -- -11.15363 -1.10029 -1.04864 -0.97689 -0.86540 Alpha occ. eigenvalues -- -0.76772 -0.74452 -0.65492 -0.63621 -0.60108 Alpha occ. eigenvalues -- -0.59410 -0.55053 -0.52151 -0.50665 -0.47444 Alpha occ. eigenvalues -- -0.46369 -0.36755 -0.35347 Alpha virt. eigenvalues -- 0.18637 0.19489 0.29012 0.29951 0.30605 Alpha virt. eigenvalues -- 0.31246 0.33363 0.36033 0.36551 0.37561 Alpha virt. eigenvalues -- 0.37947 0.38936 0.43877 0.49957 0.52804 Alpha virt. eigenvalues -- 0.60020 0.60674 0.86061 0.88067 0.94140 Alpha virt. eigenvalues -- 0.94710 0.96823 1.01450 1.03162 1.04077 Alpha virt. eigenvalues -- 1.09397 1.09888 1.11760 1.11801 1.14420 Alpha virt. eigenvalues -- 1.17905 1.19450 1.29197 1.31523 1.34714 Alpha virt. eigenvalues -- 1.34946 1.38750 1.39914 1.40852 1.43266 Alpha virt. eigenvalues -- 1.44640 1.51048 1.60731 1.64598 1.65487 Alpha virt. eigenvalues -- 1.74734 1.76690 2.00126 2.11076 2.32499 Alpha virt. eigenvalues -- 2.49242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293776 0.542290 0.397920 -0.054149 -0.051810 0.271722 2 C 0.542290 5.193404 -0.041237 0.399441 0.396028 -0.079611 3 H 0.397920 -0.041237 0.460871 0.002295 -0.002092 -0.040401 4 H -0.054149 0.399441 0.002295 0.464255 -0.021452 -0.001827 5 H -0.051810 0.396028 -0.002092 -0.021452 0.467255 0.002600 6 C 0.271722 -0.079611 -0.040401 -0.001827 0.002600 5.451817 7 H -0.049705 0.001776 0.002230 0.002282 0.000059 0.389347 8 H -0.046864 0.001255 -0.000766 0.000052 -0.000059 0.386483 9 C -0.092338 0.000166 0.000331 0.000007 -0.000076 0.248782 10 H 0.003615 -0.000049 -0.000038 -0.000001 0.000001 -0.037356 11 H -0.000874 0.000145 0.001683 0.000005 0.000001 -0.049364 12 C -0.004006 0.000148 0.000146 0.000112 0.000011 -0.092421 13 C 0.000116 0.000078 0.000000 0.000012 0.000001 0.000683 14 H 0.004094 0.001450 0.000067 0.000025 0.000044 -0.001359 15 H 0.000001 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000014 7 8 9 10 11 12 1 C -0.049705 -0.046864 -0.092338 0.003615 -0.000874 -0.004006 2 C 0.001776 0.001255 0.000166 -0.000049 0.000145 0.000148 3 H 0.002230 -0.000766 0.000331 -0.000038 0.001683 0.000146 4 H 0.002282 0.000052 0.000007 -0.000001 0.000005 0.000112 5 H 0.000059 -0.000059 -0.000076 0.000001 0.000001 0.000011 6 C 0.389347 0.386483 0.248782 -0.037356 -0.049364 -0.092421 7 H 0.491217 -0.022383 -0.040945 -0.001352 0.003156 -0.000025 8 H -0.022383 0.504700 -0.045519 -0.001613 -0.001025 0.004241 9 C -0.040945 -0.045519 5.462749 0.393641 0.384521 0.267543 10 H -0.001352 -0.001613 0.393641 0.490462 -0.023041 -0.049453 11 H 0.003156 -0.001025 0.384521 -0.023041 0.514272 -0.047638 12 C -0.000025 0.004241 0.267543 -0.049453 -0.047638 5.289478 13 C 0.001014 -0.000031 -0.079928 0.001656 0.001108 0.543867 14 H 0.000218 0.000006 -0.039316 0.002138 -0.000334 0.395730 15 H -0.000010 0.000001 0.002608 0.000050 -0.000063 -0.051412 16 H 0.000056 -0.000001 -0.001842 0.002341 0.000063 -0.055289 13 14 15 16 1 C 0.000116 0.004094 0.000001 -0.000003 2 C 0.000078 0.001450 0.000001 -0.000001 3 H 0.000000 0.000067 0.000000 0.000000 4 H 0.000012 0.000025 0.000000 0.000000 5 H 0.000001 0.000044 0.000000 0.000000 6 C 0.000683 -0.001359 -0.000068 0.000014 7 H 0.001014 0.000218 -0.000010 0.000056 8 H -0.000031 0.000006 0.000001 -0.000001 9 C -0.079928 -0.039316 0.002608 -0.001842 10 H 0.001656 0.002138 0.000050 0.002341 11 H 0.001108 -0.000334 -0.000063 0.000063 12 C 0.543867 0.395730 -0.051412 -0.055289 13 C 5.196220 -0.039665 0.396922 0.399823 14 H -0.039665 0.443202 -0.001992 0.002231 15 H 0.396922 -0.001992 0.467255 -0.021968 16 H 0.399823 0.002231 -0.021968 0.473692 Mulliken charges: 1 1 C -0.213785 2 C -0.415286 3 H 0.218990 4 H 0.208941 5 H 0.209489 6 C -0.449041 7 H 0.223064 8 H 0.221523 9 C -0.460386 10 H 0.218998 11 H 0.217384 12 C -0.201034 13 C -0.421876 14 H 0.233462 15 H 0.208674 16 H 0.200884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005205 2 C 0.003144 6 C -0.004455 9 C -0.024004 12 C 0.032428 13 C -0.012318 Electronic spatial extent (au): = 746.1760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1507 Y= 0.2951 Z= -0.0674 Tot= 0.3381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5249 YY= -37.4405 ZZ= -38.7117 XY= -0.6935 XZ= -2.2599 YZ= 0.0188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6325 YY= 1.4519 ZZ= 0.1806 XY= -0.6935 XZ= -2.2599 YZ= 0.0188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8602 YYY= -0.6088 ZZZ= -0.0372 XYY= 0.2578 XXY= -5.0411 XXZ= 1.6763 XZZ= 3.1270 YZZ= 0.5317 YYZ= -0.2178 XYZ= -1.6675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.3310 YYYY= -228.4891 ZZZZ= -92.9445 XXXY= -7.6563 XXXZ= -29.8114 YYYX= 2.4834 YYYZ= 1.6138 ZZZX= -3.1772 ZZZY= -2.2976 XXYY= -141.7958 XXZZ= -134.7522 YYZZ= -53.9030 XXYZ= 1.7839 YYXZ= 0.0195 ZZXY= -3.1145 N-N= 2.188513851073D+02 E-N=-9.759419254634D+02 KE= 2.312868294094D+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 0.001299653 -0.000973387 -0.000933434 2 6 0.000642479 0.000130828 -0.000559973 3 1 0.000117016 -0.000209286 0.000194530 4 1 -0.000120496 -0.000146779 0.000274612 5 1 0.000176291 -0.000061215 0.000005127 6 6 -0.001039928 0.001457944 -0.000978425 7 1 -0.000361167 -0.000105553 0.001174237 8 1 0.001289808 -0.000204800 -0.000102964 9 6 -0.000850032 0.001248378 -0.000749470 10 1 0.000435693 0.000040587 0.000038574 11 1 -0.000271667 -0.000220628 0.001232446 12 6 0.000338638 0.000710130 0.002287975 13 6 -0.000217274 -0.001090043 -0.000337014 14 1 -0.001234153 -0.000703159 -0.001362108 15 1 0.000082279 -0.000006126 0.000046240 16 1 -0.000287138 0.000133108 -0.000230353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287975 RMS 0.000761151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004123923 RMS 0.001022394 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 --- 0.00230 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27408 0.31459 0.31462 Eigenvalues --- 0.35332 0.35333 0.35424 0.35424 0.36368 Eigenvalues --- 0.36368 0.36648 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62904 RFO step: Lambda=-1.25423345D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13775077 RMS(Int)= 0.00413323 Iteration 2 RMS(Cart)= 0.00694880 RMS(Int)= 0.00005289 Iteration 3 RMS(Cart)= 0.00002031 RMS(Int)= 0.00005182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 0.00016 0.00000 0.00026 0.00026 2.48740 R2 2.03510 0.00030 0.00000 0.00082 0.00082 2.03593 R3 2.85140 0.00058 0.00000 0.00182 0.00182 2.85322 R4 2.03079 -0.00020 0.00000 -0.00056 -0.00056 2.03023 R5 2.02840 0.00011 0.00000 0.00030 0.00030 2.02870 R6 2.04991 -0.00077 0.00000 -0.00217 -0.00217 2.04775 R7 2.05140 0.00063 0.00000 0.00179 0.00179 2.05319 R8 2.93452 0.00201 0.00000 0.00729 0.00729 2.94181 R9 2.04992 -0.00036 0.00000 -0.00101 -0.00101 2.04891 R10 2.05138 0.00088 0.00000 0.00248 0.00248 2.05386 R11 2.85144 -0.00013 0.00000 -0.00043 -0.00043 2.85102 R12 2.48715 0.00014 0.00000 0.00022 0.00022 2.48737 R13 2.03510 -0.00191 0.00000 -0.00524 -0.00524 2.02986 R14 2.02839 -0.00001 0.00000 -0.00003 -0.00003 2.02836 R15 2.03080 0.00025 0.00000 0.00068 0.00068 2.03147 A1 2.08877 -0.00020 0.00000 -0.00070 -0.00074 2.08803 A2 2.17830 0.00055 0.00000 0.00256 0.00252 2.18082 A3 2.01598 -0.00035 0.00000 -0.00161 -0.00165 2.01433 A4 2.12624 -0.00013 0.00000 -0.00082 -0.00082 2.12542 A5 2.12697 -0.00002 0.00000 -0.00012 -0.00013 2.12685 A6 2.02997 0.00015 0.00000 0.00095 0.00095 2.03092 A7 1.91927 -0.00014 0.00000 0.00938 0.00929 1.92856 A8 1.91941 -0.00277 0.00000 -0.02413 -0.02406 1.89535 A9 1.94339 0.00412 0.00000 0.01923 0.01918 1.96257 A10 1.87998 0.00087 0.00000 0.00223 0.00225 1.88223 A11 1.90953 -0.00182 0.00000 -0.00387 -0.00405 1.90548 A12 1.89094 -0.00038 0.00000 -0.00355 -0.00346 1.88749 A13 1.90952 -0.00124 0.00000 -0.00941 -0.00933 1.90019 A14 1.89092 -0.00029 0.00000 0.00689 0.00678 1.89770 A15 1.94341 0.00359 0.00000 0.01781 0.01775 1.96116 A16 1.88000 0.00040 0.00000 -0.00359 -0.00359 1.87641 A17 1.91930 -0.00149 0.00000 -0.01296 -0.01291 1.90639 A18 1.91938 -0.00105 0.00000 0.00080 0.00061 1.91999 A19 2.17828 -0.00155 0.00000 -0.00701 -0.00702 2.17127 A20 2.01595 0.00091 0.00000 0.00434 0.00433 2.02029 A21 2.08880 0.00063 0.00000 0.00261 0.00260 2.09141 A22 2.12700 -0.00029 0.00000 -0.00177 -0.00177 2.12523 A23 2.12622 0.00039 0.00000 0.00240 0.00240 2.12862 A24 2.02996 -0.00010 0.00000 -0.00062 -0.00062 2.02934 D1 3.14122 0.00004 0.00000 -0.00258 -0.00259 3.13864 D2 0.00308 -0.00005 0.00000 -0.00514 -0.00514 -0.00206 D3 -0.01902 0.00035 0.00000 0.01417 0.01417 -0.00485 D4 3.12603 0.00026 0.00000 0.01161 0.01161 3.13764 D5 0.11789 0.00006 0.00000 -0.02054 -0.02046 0.09743 D6 2.18536 -0.00065 0.00000 -0.02681 -0.02678 2.15858 D7 -2.00161 -0.00030 0.00000 -0.03481 -0.03492 -2.03654 D8 -3.04166 0.00035 0.00000 -0.00441 -0.00433 -3.04599 D9 -0.97419 -0.00035 0.00000 -0.01068 -0.01065 -0.98484 D10 1.12203 0.00000 0.00000 -0.01868 -0.01879 1.10323 D11 -3.11078 0.00138 0.00000 0.17081 0.17081 -2.93997 D12 -1.06571 0.00100 0.00000 0.16521 0.16516 -0.90055 D13 1.04720 0.00174 0.00000 0.18181 0.18187 1.22906 D14 1.04724 0.00007 0.00000 0.14902 0.14901 1.19625 D15 3.09230 -0.00030 0.00000 0.14342 0.14337 -3.04751 D16 -1.07797 0.00043 0.00000 0.16002 0.16007 -0.91790 D17 -0.99783 0.00026 0.00000 0.15051 0.15050 -0.84733 D18 1.04724 -0.00012 0.00000 0.14491 0.14485 1.19209 D19 -3.12304 0.00062 0.00000 0.16151 0.16156 -2.96148 D20 2.00152 -0.00038 0.00000 0.00650 0.00647 2.00799 D21 -1.12177 -0.00030 0.00000 0.01089 0.01086 -1.11092 D22 -0.11799 -0.00019 0.00000 0.01536 0.01539 -0.10261 D23 3.04189 -0.00010 0.00000 0.01975 0.01978 3.06167 D24 -2.18548 0.00087 0.00000 0.02718 0.02719 -2.15830 D25 0.97440 0.00096 0.00000 0.03157 0.03158 1.00598 D26 -3.12599 0.00003 0.00000 0.00176 0.00176 -3.12423 D27 0.01944 -0.00012 0.00000 -0.00251 -0.00251 0.01693 D28 -0.00340 -0.00006 0.00000 -0.00279 -0.00278 -0.00619 D29 -3.14116 -0.00020 0.00000 -0.00705 -0.00705 3.13497 Item Value Threshold Converged? Maximum Force 0.004124 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.384256 0.001800 NO RMS Displacement 0.138073 0.001200 NO Predicted change in Energy=-7.758295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.760307 0.885937 0.060069 2 6 0 2.167789 2.110515 -0.198667 3 1 0 2.329083 0.266292 0.733311 4 1 0 1.628817 2.756910 -0.866437 5 1 0 3.056597 2.517577 0.244964 6 6 0 0.521663 0.245917 -0.519425 7 1 0 0.065713 0.898658 -1.254460 8 1 0 0.809620 -0.672743 -1.023040 9 6 0 -0.530246 -0.108738 0.571972 10 1 0 -1.293334 -0.740551 0.131432 11 1 0 -0.041352 -0.683477 1.354221 12 6 0 -1.180713 1.117783 1.162474 13 6 0 -2.457009 1.415112 1.039171 14 1 0 -0.526459 1.782073 1.695843 15 1 0 -2.872681 2.308727 1.464348 16 1 0 -3.140875 0.778317 0.507695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316274 0.000000 3 H 1.077367 2.072620 0.000000 4 H 2.091947 1.074353 3.041832 0.000000 5 H 2.092081 1.073540 2.415791 1.825115 0.000000 6 C 1.509861 2.507857 2.199211 2.766097 3.488642 7 H 2.144714 2.646133 3.077980 2.459056 3.716794 8 H 2.122832 3.204799 2.505059 3.529607 4.103033 9 C 2.549129 3.577480 2.888328 3.865555 4.457568 10 H 3.460531 4.496322 3.807610 4.665505 5.436008 11 H 2.717327 3.885635 2.628032 4.422335 4.590696 12 C 3.149388 3.748425 3.637016 3.833624 4.555880 13 C 4.361699 4.837829 4.931532 4.703800 5.678560 14 H 2.950952 3.309988 3.373156 3.487234 3.935011 15 H 5.045881 5.311427 5.635983 5.088901 6.056968 16 H 4.922757 5.518661 5.498501 5.343504 6.442260 6 7 8 9 10 6 C 0.000000 7 H 1.083622 0.000000 8 H 1.086500 1.753925 0.000000 9 C 1.556740 2.169301 2.158102 0.000000 10 H 2.165859 2.540612 2.399962 1.084235 0.000000 11 H 2.165943 3.052840 2.525002 1.086855 1.750979 12 C 2.546962 2.728216 3.455991 1.508693 2.128176 13 C 3.559315 3.448418 4.391208 2.500562 2.612472 14 H 2.892360 3.136140 3.899173 2.199606 3.065796 15 H 4.439832 4.244334 5.351224 3.482453 3.683626 16 H 3.840913 3.660858 4.478296 2.757968 2.421145 11 12 13 14 15 11 H 0.000000 12 C 2.139964 0.000000 13 C 3.215389 1.316260 0.000000 14 H 2.535936 1.074156 2.071932 0.000000 15 H 4.120902 2.090988 1.073363 2.415722 0.000000 16 H 3.529942 2.094328 1.075010 3.042103 1.824628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719664 0.152125 -0.266145 2 6 0 2.291612 -0.967343 0.124038 3 1 0 2.014631 0.604256 -1.198503 4 1 0 2.025901 -1.446176 1.048349 5 1 0 3.049119 -1.451189 -0.462957 6 6 0 0.646436 0.887801 0.499783 7 1 0 0.479733 0.420447 1.463125 8 1 0 0.983221 1.905426 0.677255 9 6 0 -0.700816 0.951628 -0.277571 10 1 0 -1.359298 1.655391 0.219103 11 1 0 -0.509221 1.332623 -1.277265 12 6 0 -1.380861 -0.392640 -0.359029 13 6 0 -2.536830 -0.676596 0.202793 14 1 0 -0.849859 -1.152173 -0.902131 15 1 0 -2.975281 -1.653670 0.130725 16 1 0 -3.094175 0.055216 0.759088 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0455186 1.9053046 1.6514597 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 217.2651940304 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= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002174 0.002448 -0.001226 Ang= -0.40 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=4722830. 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) = -231.692479723 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.001269866 0.000577873 0.000598819 2 6 -0.000001547 0.000379432 0.000245197 3 1 -0.000409312 0.000008037 0.000090009 4 1 -0.000074819 0.000072057 0.000010013 5 1 0.000064532 -0.000101222 -0.000171674 6 6 0.000114230 -0.000659005 0.000878924 7 1 0.000133509 0.000162177 0.000330457 8 1 -0.000410759 -0.000304497 -0.000333885 9 6 -0.000289594 -0.000537009 -0.001179399 10 1 0.000109441 -0.000506003 -0.000168210 11 1 -0.000055730 0.000236524 0.000052040 12 6 0.001491031 0.000215047 -0.000786175 13 6 -0.000142436 -0.000147873 -0.000036517 14 1 0.000738768 0.000600615 0.000205134 15 1 -0.000076473 0.000004081 0.000086130 16 1 0.000079026 -0.000000233 0.000179136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491031 RMS 0.000468558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003330145 RMS 0.000763763 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-04 DEPred=-7.76D-04 R= 4.02D-01 Trust test= 4.02D-01 RLast= 4.85D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00628 0.00656 0.01715 0.01719 Eigenvalues --- 0.03186 0.03198 0.03198 0.03202 0.04091 Eigenvalues --- 0.04518 0.05424 0.05492 0.09256 0.09287 Eigenvalues --- 0.12660 0.12840 0.15980 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21707 0.21987 Eigenvalues --- 0.22000 0.24484 0.28616 0.31449 0.31609 Eigenvalues --- 0.35239 0.35343 0.35402 0.35440 0.36368 Eigenvalues --- 0.36497 0.36649 0.36655 0.36806 0.36808 Eigenvalues --- 0.62900 0.62905 RFO step: Lambda=-6.94344217D-05 EMin= 3.48087249D-03 Quartic linear search produced a step of -0.33433. Iteration 1 RMS(Cart)= 0.03687184 RMS(Int)= 0.00031391 Iteration 2 RMS(Cart)= 0.00054012 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48740 0.00031 -0.00009 0.00042 0.00033 2.48773 R2 2.03593 -0.00016 -0.00028 0.00001 -0.00026 2.03567 R3 2.85322 -0.00069 -0.00061 -0.00077 -0.00138 2.85184 R4 2.03023 0.00007 0.00019 -0.00008 0.00011 2.03034 R5 2.02870 -0.00006 -0.00010 0.00001 -0.00009 2.02861 R6 2.04775 -0.00018 0.00072 -0.00117 -0.00044 2.04731 R7 2.05319 0.00030 -0.00060 0.00125 0.00065 2.05384 R8 2.94181 -0.00238 -0.00244 -0.00299 -0.00543 2.93638 R9 2.04891 0.00029 0.00034 0.00015 0.00049 2.04940 R10 2.05386 -0.00011 -0.00083 0.00073 -0.00010 2.05376 R11 2.85102 -0.00049 0.00014 -0.00120 -0.00106 2.84996 R12 2.48737 0.00008 -0.00008 0.00017 0.00010 2.48747 R13 2.02986 0.00092 0.00175 -0.00030 0.00145 2.03131 R14 2.02836 0.00007 0.00001 0.00011 0.00012 2.02848 R15 2.03147 -0.00014 -0.00023 0.00001 -0.00022 2.03125 A1 2.08803 0.00016 0.00025 0.00048 0.00074 2.08877 A2 2.18082 0.00018 -0.00084 0.00151 0.00067 2.18149 A3 2.01433 -0.00035 0.00055 -0.00198 -0.00142 2.01291 A4 2.12542 0.00001 0.00027 -0.00026 0.00001 2.12543 A5 2.12685 -0.00002 0.00004 -0.00013 -0.00009 2.12676 A6 2.03092 0.00001 -0.00032 0.00039 0.00007 2.03099 A7 1.92856 0.00029 -0.00311 -0.00068 -0.00380 1.92476 A8 1.89535 0.00151 0.00804 0.00046 0.00850 1.90385 A9 1.96257 -0.00269 -0.00641 -0.00165 -0.00807 1.95450 A10 1.88223 -0.00034 -0.00075 0.00251 0.00176 1.88399 A11 1.90548 0.00074 0.00135 -0.00304 -0.00167 1.90381 A12 1.88749 0.00058 0.00116 0.00270 0.00384 1.89132 A13 1.90019 0.00100 0.00312 0.00268 0.00580 1.90599 A14 1.89770 0.00076 -0.00227 0.00031 -0.00198 1.89572 A15 1.96116 -0.00333 -0.00593 -0.00414 -0.01008 1.95108 A16 1.87641 -0.00046 0.00120 0.00009 0.00130 1.87771 A17 1.90639 0.00164 0.00432 0.00526 0.00958 1.91597 A18 1.91999 0.00050 -0.00020 -0.00399 -0.00419 1.91580 A19 2.17127 0.00001 0.00235 -0.00264 -0.00029 2.17098 A20 2.02029 -0.00017 -0.00145 0.00094 -0.00051 2.01978 A21 2.09141 0.00017 -0.00087 0.00171 0.00084 2.09225 A22 2.12523 0.00007 0.00059 -0.00040 0.00019 2.12542 A23 2.12862 -0.00006 -0.00080 0.00068 -0.00013 2.12849 A24 2.02934 -0.00001 0.00021 -0.00027 -0.00007 2.02927 D1 3.13864 0.00012 0.00086 0.00256 0.00343 -3.14112 D2 -0.00206 0.00023 0.00172 0.00387 0.00559 0.00353 D3 -0.00485 0.00000 -0.00474 0.00451 -0.00023 -0.00508 D4 3.13764 0.00011 -0.00388 0.00582 0.00193 3.13957 D5 0.09743 -0.00041 0.00684 -0.01151 -0.00469 0.09274 D6 2.15858 0.00027 0.00895 -0.00858 0.00036 2.15894 D7 -2.03654 0.00032 0.01168 -0.00594 0.00576 -2.03078 D8 -3.04599 -0.00052 0.00145 -0.00964 -0.00820 -3.05419 D9 -0.98484 0.00015 0.00356 -0.00671 -0.00315 -0.98799 D10 1.10323 0.00020 0.00628 -0.00406 0.00224 1.10547 D11 -2.93997 -0.00066 -0.05711 0.01504 -0.04206 -2.98203 D12 -0.90055 -0.00024 -0.05522 0.01680 -0.03840 -0.93895 D13 1.22906 -0.00126 -0.06080 0.00925 -0.05155 1.17751 D14 1.19625 0.00027 -0.04982 0.01922 -0.03061 1.16564 D15 -3.04751 0.00070 -0.04793 0.02099 -0.02695 -3.07446 D16 -0.91790 -0.00033 -0.05351 0.01343 -0.04010 -0.95800 D17 -0.84733 -0.00005 -0.05032 0.01639 -0.03393 -0.88126 D18 1.19209 0.00037 -0.04843 0.01815 -0.03027 1.16182 D19 -2.96148 -0.00065 -0.05401 0.01060 -0.04342 -3.00490 D20 2.00799 0.00063 -0.00216 0.03333 0.03115 2.03914 D21 -1.11092 0.00058 -0.00363 0.03297 0.02932 -1.08160 D22 -0.10261 0.00041 -0.00515 0.02902 0.02387 -0.07874 D23 3.06167 0.00036 -0.00661 0.02866 0.02204 3.08371 D24 -2.15830 -0.00030 -0.00909 0.02812 0.01905 -2.13925 D25 1.00598 -0.00035 -0.01056 0.02776 0.01722 1.02320 D26 -3.12423 -0.00010 -0.00059 -0.00192 -0.00250 -3.12673 D27 0.01693 0.00009 0.00084 0.00041 0.00125 0.01818 D28 -0.00619 -0.00005 0.00093 -0.00155 -0.00062 -0.00681 D29 3.13497 0.00014 0.00236 0.00077 0.00313 3.13810 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.096866 0.001800 NO RMS Displacement 0.036952 0.001200 NO Predicted change in Energy=-1.255269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741003 0.892987 0.074643 2 6 0 2.133218 2.121936 -0.187837 3 1 0 2.302153 0.291026 0.769751 4 1 0 1.598861 2.751838 -0.874892 5 1 0 3.005338 2.548354 0.270380 6 6 0 0.528116 0.224912 -0.525401 7 1 0 0.077839 0.866127 -1.273616 8 1 0 0.835116 -0.695876 -1.014411 9 6 0 -0.536253 -0.124048 0.551563 10 1 0 -1.307863 -0.740748 0.103872 11 1 0 -0.059858 -0.710058 1.333088 12 6 0 -1.155511 1.114707 1.148610 13 6 0 -2.429081 1.431759 1.047760 14 1 0 -0.480176 1.769763 1.668497 15 1 0 -2.823224 2.332479 1.478571 16 1 0 -3.132758 0.803151 0.532893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316451 0.000000 3 H 1.077228 2.073100 0.000000 4 H 2.092163 1.074411 3.042214 0.000000 5 H 2.092151 1.073493 2.416479 1.825165 0.000000 6 C 1.509130 2.507788 2.197498 2.766585 3.488306 7 H 2.141178 2.642075 3.074681 2.455279 3.712690 8 H 2.128651 3.210663 2.511853 3.534049 4.109207 9 C 2.539234 3.566122 2.876880 3.855412 4.445634 10 H 3.459123 4.485654 3.813157 4.648137 5.426750 11 H 2.719657 3.891398 2.626520 4.428458 4.598045 12 C 3.097154 3.690032 3.574552 3.789633 4.487683 13 C 4.315882 4.776779 4.874745 4.654408 5.602144 14 H 2.871018 3.224877 3.276547 3.428658 3.835328 15 H 4.987517 5.233313 5.562324 5.026876 5.956380 16 H 4.896082 5.476235 5.464122 5.307302 6.386773 6 7 8 9 10 6 C 0.000000 7 H 1.083389 0.000000 8 H 1.086845 1.755138 0.000000 9 C 1.553868 2.165371 2.158684 0.000000 10 H 2.167788 2.529760 2.417629 1.084495 0.000000 11 H 2.161912 3.049299 2.512356 1.086803 1.751979 12 C 2.535478 2.729492 3.452458 1.508132 2.134807 13 C 3.560383 3.463145 4.408442 2.499909 2.620656 14 H 2.866428 3.127934 3.873935 2.199365 3.071772 15 H 4.437254 4.259212 5.363706 3.481969 3.691996 16 H 3.854393 3.684477 4.515004 2.757152 2.428564 11 12 13 14 15 11 H 0.000000 12 C 2.136412 0.000000 13 C 3.206557 1.316311 0.000000 14 H 2.537455 1.074922 2.073112 0.000000 15 H 4.112711 2.091198 1.073426 2.417146 0.000000 16 H 3.517503 2.094202 1.074893 3.043046 1.824544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697191 0.139792 -0.275848 2 6 0 2.257228 -0.979759 0.131590 3 1 0 1.978881 0.562085 -1.225974 4 1 0 2.001299 -1.430640 1.072635 5 1 0 2.996064 -1.490363 -0.456451 6 6 0 0.652237 0.913477 0.490282 7 1 0 0.495056 0.468154 1.465327 8 1 0 1.002311 1.931505 0.639611 9 6 0 -0.703142 0.968070 -0.267659 10 1 0 -1.366272 1.662260 0.236808 11 1 0 -0.525628 1.352160 -1.268711 12 6 0 -1.353374 -0.390171 -0.350358 13 6 0 -2.510597 -0.695035 0.197882 14 1 0 -0.799314 -1.140982 -0.883984 15 1 0 -2.928907 -1.680834 0.123978 16 1 0 -3.090747 0.028411 0.741433 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8945075 1.9509935 1.6747401 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 217.8135782274 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: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003030 -0.000410 -0.000034 Ang= 0.35 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=4722913. 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) = -231.692628516 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 -0.000047385 0.000015205 0.000057923 2 6 0.000058046 -0.000011839 0.000023634 3 1 -0.000028206 0.000003854 0.000045253 4 1 -0.000001468 -0.000005857 -0.000045291 5 1 -0.000044626 -0.000011043 0.000037969 6 6 -0.000132145 -0.000138909 0.000129537 7 1 0.000004154 0.000045703 -0.000122933 8 1 0.000025149 0.000168262 -0.000082685 9 6 0.000414310 -0.000142895 0.000027227 10 1 0.000028624 0.000138419 0.000043864 11 1 -0.000090678 -0.000201362 0.000105856 12 6 -0.000251908 0.000039972 -0.000295143 13 6 -0.000131894 -0.000040536 0.000305235 14 1 0.000195809 0.000049049 -0.000220090 15 1 -0.000056176 0.000030082 0.000010380 16 1 0.000058393 0.000061896 -0.000020735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414310 RMS 0.000126246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000481876 RMS 0.000125954 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-04 DEPred=-1.26D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9499D-01 Trust test= 1.19D+00 RLast= 1.32D-01 DXMaxT set to 3.95D-01 ITU= 1 0 0 Eigenvalues --- 0.00339 0.00484 0.00651 0.01716 0.01716 Eigenvalues --- 0.03190 0.03198 0.03198 0.03223 0.04149 Eigenvalues --- 0.04726 0.05432 0.05555 0.09169 0.09285 Eigenvalues --- 0.12598 0.12889 0.15953 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21644 0.21949 Eigenvalues --- 0.21982 0.23790 0.28525 0.31456 0.31779 Eigenvalues --- 0.35229 0.35368 0.35409 0.35617 0.36367 Eigenvalues --- 0.36578 0.36647 0.36649 0.36805 0.36806 Eigenvalues --- 0.62883 0.62940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.01219601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13145 -0.13145 Iteration 1 RMS(Cart)= 0.01608043 RMS(Int)= 0.00015341 Iteration 2 RMS(Cart)= 0.00022495 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 -0.00003 0.00004 -0.00004 0.00000 2.48773 R2 2.03567 0.00001 -0.00003 0.00008 0.00005 2.03572 R3 2.85184 -0.00001 -0.00018 0.00007 -0.00011 2.85173 R4 2.03034 0.00003 0.00001 0.00006 0.00007 2.03041 R5 2.02861 -0.00002 -0.00001 -0.00006 -0.00008 2.02853 R6 2.04731 0.00011 -0.00006 0.00027 0.00021 2.04752 R7 2.05384 -0.00010 0.00009 -0.00025 -0.00017 2.05367 R8 2.93638 -0.00013 -0.00071 -0.00015 -0.00087 2.93552 R9 2.04940 -0.00012 0.00006 -0.00045 -0.00039 2.04901 R10 2.05376 0.00014 -0.00001 0.00062 0.00060 2.05436 R11 2.84996 0.00010 -0.00014 0.00039 0.00025 2.85021 R12 2.48747 0.00012 0.00001 0.00023 0.00024 2.48771 R13 2.03131 0.00005 0.00019 -0.00012 0.00007 2.03138 R14 2.02848 0.00005 0.00002 0.00016 0.00018 2.02866 R15 2.03125 -0.00006 -0.00003 -0.00018 -0.00021 2.03105 A1 2.08877 -0.00002 0.00010 -0.00013 -0.00004 2.08873 A2 2.18149 0.00006 0.00009 0.00042 0.00051 2.18200 A3 2.01291 -0.00004 -0.00019 -0.00029 -0.00048 2.01243 A4 2.12543 0.00000 0.00000 -0.00006 -0.00006 2.12537 A5 2.12676 -0.00002 -0.00001 -0.00016 -0.00017 2.12659 A6 2.03099 0.00002 0.00001 0.00022 0.00023 2.03122 A7 1.92476 0.00012 -0.00050 0.00068 0.00018 1.92494 A8 1.90385 0.00009 0.00112 -0.00108 0.00004 1.90389 A9 1.95450 -0.00048 -0.00106 -0.00165 -0.00271 1.95179 A10 1.88399 -0.00012 0.00023 -0.00049 -0.00025 1.88373 A11 1.90381 0.00019 -0.00022 0.00105 0.00083 1.90463 A12 1.89132 0.00022 0.00050 0.00153 0.00203 1.89336 A13 1.90599 0.00022 0.00076 0.00123 0.00200 1.90799 A14 1.89572 0.00008 -0.00026 0.00084 0.00057 1.89629 A15 1.95108 -0.00036 -0.00133 -0.00107 -0.00240 1.94868 A16 1.87771 -0.00009 0.00017 -0.00053 -0.00036 1.87735 A17 1.91597 0.00002 0.00126 -0.00122 0.00004 1.91601 A18 1.91580 0.00014 -0.00055 0.00078 0.00023 1.91603 A19 2.17098 0.00034 -0.00004 0.00153 0.00149 2.17247 A20 2.01978 -0.00034 -0.00007 -0.00196 -0.00202 2.01775 A21 2.09225 -0.00001 0.00011 0.00044 0.00055 2.09279 A22 2.12542 0.00006 0.00003 0.00036 0.00038 2.12580 A23 2.12849 -0.00004 -0.00002 -0.00016 -0.00017 2.12832 A24 2.02927 -0.00002 -0.00001 -0.00020 -0.00021 2.02906 D1 -3.14112 -0.00001 0.00045 -0.00012 0.00033 -3.14079 D2 0.00353 -0.00003 0.00074 -0.00074 -0.00001 0.00353 D3 -0.00508 -0.00005 -0.00003 -0.00164 -0.00167 -0.00675 D4 3.13957 -0.00006 0.00025 -0.00226 -0.00201 3.13756 D5 0.09274 -0.00001 -0.00062 -0.00498 -0.00559 0.08715 D6 2.15894 -0.00003 0.00005 -0.00583 -0.00578 2.15317 D7 -2.03078 0.00000 0.00076 -0.00568 -0.00492 -2.03571 D8 -3.05419 -0.00004 -0.00108 -0.00644 -0.00752 -3.06171 D9 -0.98799 -0.00006 -0.00041 -0.00729 -0.00770 -0.99569 D10 1.10547 -0.00003 0.00029 -0.00714 -0.00685 1.09862 D11 -2.98203 -0.00004 -0.00553 0.00623 0.00070 -2.98134 D12 -0.93895 0.00002 -0.00505 0.00675 0.00171 -0.93724 D13 1.17751 0.00002 -0.00678 0.00762 0.00085 1.17836 D14 1.16564 0.00000 -0.00402 0.00572 0.00170 1.16734 D15 -3.07446 0.00006 -0.00354 0.00625 0.00271 -3.07175 D16 -0.95800 0.00006 -0.00527 0.00711 0.00185 -0.95615 D17 -0.88126 -0.00008 -0.00446 0.00486 0.00040 -0.88086 D18 1.16182 -0.00002 -0.00398 0.00539 0.00141 1.16323 D19 -3.00490 -0.00002 -0.00571 0.00626 0.00055 -3.00435 D20 2.03914 0.00018 0.00409 0.02682 0.03091 2.07005 D21 -1.08160 0.00016 0.00385 0.02617 0.03002 -1.05157 D22 -0.07874 0.00013 0.00314 0.02680 0.02994 -0.04880 D23 3.08371 0.00011 0.00290 0.02616 0.02906 3.11277 D24 -2.13925 0.00014 0.00250 0.02771 0.03021 -2.10904 D25 1.02320 0.00013 0.00226 0.02706 0.02933 1.05253 D26 -3.12673 -0.00001 -0.00033 -0.00048 -0.00081 -3.12755 D27 0.01818 -0.00006 0.00016 -0.00249 -0.00232 0.01586 D28 -0.00681 0.00000 -0.00008 0.00016 0.00008 -0.00673 D29 3.13810 -0.00005 0.00041 -0.00184 -0.00143 3.13668 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.070504 0.001800 NO RMS Displacement 0.016072 0.001200 NO Predicted change in Energy=-1.617846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740235 0.892341 0.078570 2 6 0 2.138582 2.119250 -0.184223 3 1 0 2.292747 0.291216 0.781320 4 1 0 1.612670 2.748365 -0.878538 5 1 0 3.007320 2.544601 0.281258 6 6 0 0.530242 0.225890 -0.528930 7 1 0 0.084266 0.868339 -1.278825 8 1 0 0.839267 -0.694275 -1.017641 9 6 0 -0.537806 -0.121239 0.544313 10 1 0 -1.309249 -0.737662 0.096447 11 1 0 -0.064751 -0.706314 1.329005 12 6 0 -1.156259 1.120656 1.135981 13 6 0 -2.434616 1.425518 1.059330 14 1 0 -0.474757 1.788387 1.631188 15 1 0 -2.827293 2.328947 1.486022 16 1 0 -3.143679 0.784287 0.568194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316452 0.000000 3 H 1.077254 2.073101 0.000000 4 H 2.092164 1.074449 3.042238 0.000000 5 H 2.092020 1.073453 2.416282 1.825293 0.000000 6 C 1.509072 2.508066 2.197145 2.767084 3.488373 7 H 2.141339 2.642564 3.074842 2.455757 3.713214 8 H 2.128562 3.209164 2.513972 3.531185 4.108273 9 C 2.536481 3.565616 2.870248 3.857937 4.443403 10 H 3.457829 4.486453 3.808150 4.651944 5.425880 11 H 2.716111 3.889518 2.617789 4.429648 4.593892 12 C 3.091913 3.687290 3.565024 3.791396 4.482585 13 C 4.321522 4.789764 4.869486 4.678224 5.610028 14 H 2.849510 3.199176 3.259275 3.402591 3.810384 15 H 4.990699 5.243435 5.555516 5.047804 5.961600 16 H 4.909586 5.500050 5.462899 5.345418 6.404361 6 7 8 9 10 6 C 0.000000 7 H 1.083502 0.000000 8 H 1.086756 1.754995 0.000000 9 C 1.553408 2.165658 2.159723 0.000000 10 H 2.168699 2.532291 2.420577 1.084289 0.000000 11 H 2.162162 3.050002 2.514784 1.087122 1.751843 12 C 2.533145 2.726510 3.451694 1.508264 2.134803 13 C 3.571003 3.481694 4.418784 2.501118 2.621630 14 H 2.849128 3.102769 3.860902 2.198169 3.071275 15 H 4.444763 4.272579 5.371393 3.483099 3.693165 16 H 3.874686 3.719970 4.534852 2.758826 2.429817 11 12 13 14 15 11 H 0.000000 12 C 2.136930 0.000000 13 C 3.199015 1.316439 0.000000 14 H 2.546164 1.074961 2.073583 0.000000 15 H 4.107201 2.091614 1.073519 2.418203 0.000000 16 H 3.504358 2.094126 1.074785 3.043242 1.824412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.695316 0.137969 -0.280181 2 6 0 2.261151 -0.976972 0.131869 3 1 0 1.966872 0.551928 -1.236931 4 1 0 2.015074 -1.419712 1.079428 5 1 0 2.994832 -1.491710 -0.458944 6 6 0 0.655067 0.916273 0.487559 7 1 0 0.502360 0.475875 1.465673 8 1 0 1.006853 1.934553 0.630357 9 6 0 -0.702375 0.965382 -0.266109 10 1 0 -1.365519 1.662162 0.234313 11 1 0 -0.528631 1.341942 -1.271022 12 6 0 -1.349795 -0.395084 -0.335662 13 6 0 -2.519730 -0.691302 0.190189 14 1 0 -0.781374 -1.154856 -0.840821 15 1 0 -2.935053 -1.679136 0.125877 16 1 0 -3.113217 0.041360 0.706079 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9290073 1.9471350 1.6710859 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 217.8182029234 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002127 -0.000069 -0.000007 Ang= 0.24 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=4722941. 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) = -231.692651115 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000073347 0.000063663 0.000036483 2 6 0.000026659 -0.000019359 -0.000003056 3 1 0.000010982 -0.000001553 -0.000006365 4 1 0.000013230 0.000001029 -0.000014342 5 1 0.000006506 0.000002443 -0.000008492 6 6 0.000052129 -0.000124298 0.000044910 7 1 0.000015825 0.000001213 -0.000073701 8 1 -0.000040584 0.000054385 -0.000025712 9 6 0.000189858 0.000000402 0.000100112 10 1 -0.000028955 0.000030731 -0.000059752 11 1 -0.000093212 -0.000019223 -0.000016438 12 6 -0.000395877 0.000034061 -0.000024511 13 6 0.000105280 -0.000038286 0.000147081 14 1 0.000051252 0.000051026 -0.000092548 15 1 0.000028182 -0.000034090 0.000024962 16 1 -0.000014623 -0.000002144 -0.000028631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395877 RMS 0.000080943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000309907 RMS 0.000068613 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 1 2 3 4 DE= -2.26D-05 DEPred=-1.62D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 6.6429D-01 2.2628D-01 Trust test= 1.40D+00 RLast= 7.54D-02 DXMaxT set to 3.95D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00229 0.00355 0.00651 0.01714 0.01748 Eigenvalues --- 0.03188 0.03196 0.03198 0.03254 0.04169 Eigenvalues --- 0.04726 0.05430 0.05668 0.09144 0.09248 Eigenvalues --- 0.12553 0.12918 0.15948 0.15995 0.16000 Eigenvalues --- 0.16000 0.16017 0.16091 0.21847 0.21931 Eigenvalues --- 0.22107 0.25774 0.29979 0.31470 0.33248 Eigenvalues --- 0.35366 0.35394 0.35566 0.35712 0.36367 Eigenvalues --- 0.36560 0.36649 0.36700 0.36806 0.36905 Eigenvalues --- 0.62944 0.63232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.31578935D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80574 -0.90238 0.09664 Iteration 1 RMS(Cart)= 0.02000902 RMS(Int)= 0.00018209 Iteration 2 RMS(Cart)= 0.00028050 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 0.00000 -0.00003 0.00012 0.00009 2.48782 R2 2.03572 0.00000 0.00007 -0.00005 0.00001 2.03573 R3 2.85173 0.00013 0.00005 0.00047 0.00052 2.85225 R4 2.03041 0.00000 0.00005 -0.00002 0.00003 2.03045 R5 2.02853 0.00000 -0.00005 0.00004 -0.00001 2.02852 R6 2.04752 0.00005 0.00022 -0.00012 0.00010 2.04762 R7 2.05367 -0.00005 -0.00020 0.00013 -0.00007 2.05360 R8 2.93552 0.00014 -0.00018 0.00015 -0.00003 2.93549 R9 2.04901 0.00003 -0.00036 0.00045 0.00009 2.04910 R10 2.05436 -0.00004 0.00050 -0.00046 0.00004 2.05440 R11 2.85021 0.00011 0.00030 0.00017 0.00048 2.85068 R12 2.48771 -0.00014 0.00019 -0.00050 -0.00031 2.48740 R13 2.03138 0.00002 -0.00008 0.00024 0.00016 2.03154 R14 2.02866 -0.00003 0.00013 -0.00021 -0.00008 2.02858 R15 2.03105 0.00002 -0.00014 0.00020 0.00005 2.03110 A1 2.08873 -0.00002 -0.00010 0.00001 -0.00009 2.08865 A2 2.18200 0.00003 0.00034 0.00031 0.00066 2.18265 A3 2.01243 -0.00001 -0.00025 -0.00030 -0.00056 2.01188 A4 2.12537 0.00001 -0.00005 0.00006 0.00002 2.12539 A5 2.12659 0.00000 -0.00013 0.00009 -0.00004 2.12655 A6 2.03122 -0.00001 0.00018 -0.00016 0.00002 2.03124 A7 1.92494 -0.00004 0.00051 -0.00050 0.00001 1.92496 A8 1.90389 -0.00004 -0.00079 0.00070 -0.00009 1.90379 A9 1.95179 0.00013 -0.00140 0.00141 0.00001 1.95180 A10 1.88373 -0.00002 -0.00038 -0.00047 -0.00085 1.88288 A11 1.90463 0.00002 0.00083 -0.00013 0.00070 1.90533 A12 1.89336 -0.00006 0.00127 -0.00108 0.00018 1.89354 A13 1.90799 -0.00007 0.00105 -0.00037 0.00068 1.90867 A14 1.89629 -0.00008 0.00065 -0.00078 -0.00013 1.89616 A15 1.94868 0.00031 -0.00096 0.00199 0.00104 1.94972 A16 1.87735 0.00004 -0.00041 -0.00015 -0.00057 1.87678 A17 1.91601 -0.00013 -0.00089 0.00067 -0.00023 1.91579 A18 1.91603 -0.00008 0.00059 -0.00144 -0.00084 1.91518 A19 2.17247 0.00011 0.00123 -0.00033 0.00090 2.17337 A20 2.01775 -0.00008 -0.00158 0.00042 -0.00116 2.01659 A21 2.09279 -0.00003 0.00036 -0.00005 0.00031 2.09310 A22 2.12580 -0.00004 0.00029 -0.00065 -0.00035 2.12545 A23 2.12832 0.00002 -0.00013 0.00041 0.00028 2.12860 A24 2.02906 0.00001 -0.00016 0.00023 0.00007 2.02914 D1 -3.14079 -0.00003 -0.00007 -0.00165 -0.00172 3.14068 D2 0.00353 -0.00001 -0.00055 0.00036 -0.00018 0.00335 D3 -0.00675 0.00000 -0.00133 0.00210 0.00077 -0.00599 D4 3.13756 0.00002 -0.00181 0.00411 0.00231 3.13987 D5 0.08715 0.00002 -0.00405 -0.00437 -0.00842 0.07872 D6 2.15317 -0.00005 -0.00469 -0.00482 -0.00951 2.14366 D7 -2.03571 -0.00006 -0.00452 -0.00481 -0.00933 -2.04504 D8 -3.06171 0.00004 -0.00527 -0.00077 -0.00603 -3.06774 D9 -0.99569 -0.00002 -0.00590 -0.00122 -0.00712 -1.00281 D10 1.09862 -0.00004 -0.00574 -0.00121 -0.00694 1.09168 D11 -2.98134 0.00004 0.00463 0.00040 0.00502 -2.97631 D12 -0.93724 0.00000 0.00509 -0.00044 0.00465 -0.93260 D13 1.17836 0.00005 0.00566 -0.00150 0.00416 1.18252 D14 1.16734 -0.00001 0.00433 0.00019 0.00451 1.17185 D15 -3.07175 -0.00005 0.00479 -0.00065 0.00414 -3.06762 D16 -0.95615 0.00000 0.00536 -0.00171 0.00365 -0.95250 D17 -0.88086 0.00004 0.00360 0.00144 0.00504 -0.87582 D18 1.16323 0.00000 0.00406 0.00060 0.00466 1.16789 D19 -3.00435 0.00004 0.00464 -0.00046 0.00418 -3.00017 D20 2.07005 0.00008 0.02190 0.01383 0.03573 2.10578 D21 -1.05157 0.00006 0.02136 0.01123 0.03259 -1.01898 D22 -0.04880 0.00005 0.02182 0.01252 0.03434 -0.01446 D23 3.11277 0.00002 0.02128 0.00992 0.03120 -3.13922 D24 -2.10904 0.00013 0.02250 0.01317 0.03567 -2.07336 D25 1.05253 0.00010 0.02197 0.01057 0.03254 1.08506 D26 -3.12755 -0.00004 -0.00041 -0.00324 -0.00366 -3.13120 D27 0.01586 -0.00003 -0.00199 -0.00093 -0.00292 0.01294 D28 -0.00673 -0.00002 0.00013 -0.00054 -0.00041 -0.00714 D29 3.13668 0.00000 -0.00145 0.00178 0.00032 3.13700 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.074053 0.001800 NO RMS Displacement 0.019957 0.001200 NO Predicted change in Energy=-8.658327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742859 0.892428 0.082904 2 6 0 2.152833 2.114726 -0.183705 3 1 0 2.285852 0.290738 0.792565 4 1 0 1.637574 2.743771 -0.886048 5 1 0 3.021729 2.535612 0.285513 6 6 0 0.533357 0.230421 -0.531077 7 1 0 0.093520 0.874712 -1.283089 8 1 0 0.841793 -0.690117 -1.019378 9 6 0 -0.540861 -0.114306 0.536747 10 1 0 -1.309944 -0.732036 0.086515 11 1 0 -0.072236 -0.697691 1.325371 12 6 0 -1.163168 1.128244 1.123626 13 6 0 -2.446901 1.414747 1.073388 14 1 0 -0.479252 1.811210 1.594308 15 1 0 -2.841623 2.318006 1.498448 16 1 0 -3.158616 0.757843 0.607382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316500 0.000000 3 H 1.077260 2.073096 0.000000 4 H 2.092230 1.074466 3.042265 0.000000 5 H 2.092036 1.073448 2.416211 1.825314 0.000000 6 C 1.509345 2.508780 2.197022 2.768074 3.488943 7 H 2.141628 2.643303 3.075010 2.456650 3.713961 8 H 2.128707 3.206918 2.516053 3.527412 4.106116 9 C 2.536704 3.569821 2.867022 3.865040 4.447160 10 H 3.458107 4.490868 3.804513 4.659933 5.429596 11 H 2.714179 3.890749 2.611791 4.433676 4.594363 12 C 3.095756 3.698395 3.564654 3.806951 4.494049 13 C 4.336815 4.819523 4.872495 4.721084 5.637641 14 H 2.840119 3.190818 3.255829 3.391576 3.807173 15 H 5.005348 5.274045 5.558695 5.092181 5.991449 16 H 4.931292 5.538812 5.467605 5.401637 6.439000 6 7 8 9 10 6 C 0.000000 7 H 1.083554 0.000000 8 H 1.086720 1.754464 0.000000 9 C 1.553393 2.166195 2.159819 0.000000 10 H 2.169216 2.535186 2.419655 1.084337 0.000000 11 H 2.162067 3.050245 2.516616 1.087141 1.751532 12 C 2.534230 2.726870 3.452357 1.508516 2.134897 13 C 3.585927 3.506902 4.430083 2.501794 2.622073 14 H 2.835759 3.079693 3.851383 2.197690 3.071089 15 H 4.457294 4.293613 5.381060 3.483463 3.693555 16 H 3.899349 3.763499 4.554800 2.760121 2.430767 11 12 13 14 15 11 H 0.000000 12 C 2.136556 0.000000 13 C 3.188247 1.316274 0.000000 14 H 2.555890 1.075047 2.073688 0.000000 15 H 4.098034 2.091228 1.073480 2.418022 0.000000 16 H 3.487094 2.094163 1.074813 3.043452 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696660 0.136048 -0.286115 2 6 0 2.274701 -0.970322 0.132199 3 1 0 1.957049 0.542500 -1.249174 4 1 0 2.041150 -1.404688 1.086797 5 1 0 3.007364 -1.485226 -0.459720 6 6 0 0.658691 0.916266 0.483301 7 1 0 0.512679 0.481050 1.464809 8 1 0 1.009293 1.935859 0.619202 9 6 0 -0.702792 0.958836 -0.263414 10 1 0 -1.363501 1.660480 0.233523 11 1 0 -0.534281 1.326195 -1.272635 12 6 0 -1.351845 -0.401798 -0.318433 13 6 0 -2.536066 -0.684238 0.181991 14 1 0 -0.772320 -1.172969 -0.792958 15 1 0 -2.952442 -1.672100 0.126154 16 1 0 -3.141086 0.060147 0.666828 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0009903 1.9319264 1.6607544 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 217.6813470887 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: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002485 -0.000232 -0.000147 Ang= 0.29 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) = -231.692660696 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000077586 -0.000081322 -0.000082122 2 6 -0.000022748 -0.000081571 -0.000072360 3 1 -0.000006124 0.000029044 0.000035418 4 1 -0.000012091 0.000021397 0.000024901 5 1 -0.000023455 0.000015084 0.000024976 6 6 -0.000025409 0.000027572 0.000082890 7 1 0.000004615 0.000025683 -0.000053070 8 1 0.000004065 0.000007465 0.000040638 9 6 0.000078687 0.000077187 0.000031730 10 1 -0.000003490 0.000035592 -0.000047223 11 1 -0.000001875 -0.000014561 0.000005798 12 6 -0.000022591 -0.000105115 -0.000012415 13 6 -0.000056675 -0.000023076 0.000089902 14 1 -0.000000586 0.000030132 -0.000021031 15 1 -0.000000539 0.000007135 -0.000003568 16 1 0.000010630 0.000029356 -0.000044462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105115 RMS 0.000044456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191193 RMS 0.000041852 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 1 2 3 4 5 DE= -9.58D-06 DEPred=-8.66D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 6.6429D-01 2.5849D-01 Trust test= 1.11D+00 RLast= 8.62D-02 DXMaxT set to 3.95D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00207 0.00378 0.00652 0.01716 0.01759 Eigenvalues --- 0.03182 0.03198 0.03222 0.03283 0.04162 Eigenvalues --- 0.04787 0.05436 0.05596 0.09166 0.09281 Eigenvalues --- 0.12679 0.13009 0.15970 0.15998 0.16000 Eigenvalues --- 0.16002 0.16021 0.16112 0.21911 0.22053 Eigenvalues --- 0.22162 0.25399 0.29151 0.31475 0.32118 Eigenvalues --- 0.35368 0.35381 0.35520 0.35742 0.36366 Eigenvalues --- 0.36527 0.36649 0.36673 0.36806 0.36842 Eigenvalues --- 0.62962 0.63234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.80607894D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00003 0.09016 -0.11741 0.02723 Iteration 1 RMS(Cart)= 0.00193265 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48782 -0.00006 -0.00001 -0.00006 -0.00007 2.48775 R2 2.03573 0.00000 0.00001 0.00000 0.00001 2.03574 R3 2.85225 -0.00006 0.00003 -0.00021 -0.00019 2.85206 R4 2.03045 0.00000 0.00000 0.00000 0.00001 2.03045 R5 2.02852 0.00000 0.00000 0.00000 -0.00001 2.02852 R6 2.04762 0.00005 0.00003 0.00009 0.00012 2.04774 R7 2.05360 -0.00002 -0.00003 0.00000 -0.00004 2.05357 R8 2.93549 -0.00001 0.00007 -0.00022 -0.00015 2.93533 R9 2.04910 0.00000 -0.00005 0.00007 0.00002 2.04912 R10 2.05440 0.00001 0.00006 -0.00001 0.00005 2.05445 R11 2.85068 -0.00002 0.00005 -0.00012 -0.00006 2.85062 R12 2.48740 0.00005 0.00002 0.00004 0.00006 2.48746 R13 2.03154 0.00001 -0.00003 0.00008 0.00004 2.03159 R14 2.02858 0.00000 0.00001 0.00000 0.00001 2.02859 R15 2.03110 -0.00001 -0.00001 0.00000 -0.00001 2.03109 A1 2.08865 0.00002 -0.00002 0.00010 0.00007 2.08872 A2 2.18265 -0.00009 0.00003 -0.00037 -0.00034 2.18231 A3 2.01188 0.00007 0.00000 0.00027 0.00026 2.01214 A4 2.12539 0.00001 -0.00001 0.00009 0.00008 2.12547 A5 2.12655 0.00000 -0.00001 -0.00001 -0.00003 2.12652 A6 2.03124 -0.00001 0.00002 -0.00007 -0.00005 2.03119 A7 1.92496 -0.00005 0.00012 -0.00018 -0.00006 1.92489 A8 1.90379 -0.00004 -0.00023 -0.00011 -0.00034 1.90346 A9 1.95180 0.00011 -0.00002 0.00047 0.00044 1.95225 A10 1.88288 0.00002 -0.00007 0.00006 -0.00001 1.88286 A11 1.90533 0.00000 0.00012 0.00020 0.00033 1.90566 A12 1.89354 -0.00005 0.00008 -0.00045 -0.00037 1.89317 A13 1.90867 -0.00009 0.00002 -0.00053 -0.00051 1.90816 A14 1.89616 -0.00004 0.00011 -0.00007 0.00003 1.89619 A15 1.94972 0.00019 0.00006 0.00072 0.00077 1.95049 A16 1.87678 0.00004 -0.00007 0.00011 0.00004 1.87682 A17 1.91579 -0.00006 -0.00026 -0.00001 -0.00027 1.91552 A18 1.91518 -0.00005 0.00013 -0.00023 -0.00010 1.91509 A19 2.17337 0.00003 0.00014 0.00000 0.00014 2.17351 A20 2.01659 0.00000 -0.00017 0.00013 -0.00003 2.01656 A21 2.09310 -0.00003 0.00003 -0.00013 -0.00010 2.09300 A22 2.12545 0.00000 0.00003 -0.00006 -0.00003 2.12541 A23 2.12860 0.00000 -0.00001 0.00005 0.00004 2.12864 A24 2.02914 0.00000 -0.00002 0.00001 0.00000 2.02913 D1 3.14068 0.00004 -0.00006 0.00172 0.00166 -3.14085 D2 0.00335 -0.00002 -0.00015 0.00009 -0.00006 0.00329 D3 -0.00599 0.00001 -0.00014 0.00035 0.00020 -0.00578 D4 3.13987 -0.00005 -0.00023 -0.00128 -0.00151 3.13835 D5 0.07872 0.00004 -0.00038 0.00037 -0.00001 0.07871 D6 2.14366 0.00001 -0.00053 0.00026 -0.00027 2.14339 D7 -2.04504 -0.00001 -0.00060 -0.00008 -0.00068 -2.04572 D8 -3.06774 0.00001 -0.00045 -0.00095 -0.00141 -3.06915 D9 -1.00281 -0.00002 -0.00061 -0.00106 -0.00167 -1.00448 D10 1.09168 -0.00004 -0.00068 -0.00140 -0.00208 1.08960 D11 -2.97631 0.00001 0.00121 -0.00180 -0.00059 -2.97690 D12 -0.93260 -0.00001 0.00120 -0.00200 -0.00080 -0.93340 D13 1.18252 0.00002 0.00148 -0.00189 -0.00041 1.18211 D14 1.17185 -0.00001 0.00099 -0.00202 -0.00103 1.17082 D15 -3.06762 -0.00003 0.00098 -0.00222 -0.00124 -3.06886 D16 -0.95250 0.00000 0.00126 -0.00211 -0.00085 -0.95335 D17 -0.87582 0.00000 0.00096 -0.00194 -0.00098 -0.87681 D18 1.16789 -0.00002 0.00095 -0.00215 -0.00120 1.16670 D19 -3.00017 0.00001 0.00123 -0.00204 -0.00081 -3.00098 D20 2.10578 -0.00001 0.00194 0.00158 0.00352 2.10930 D21 -1.01898 -0.00002 0.00191 0.00139 0.00330 -1.01568 D22 -0.01446 0.00001 0.00205 0.00179 0.00384 -0.01062 D23 -3.13922 0.00001 0.00202 0.00160 0.00362 -3.13560 D24 -2.07336 0.00002 0.00221 0.00180 0.00401 -2.06936 D25 1.08506 0.00002 0.00218 0.00161 0.00379 1.08885 D26 -3.13120 0.00001 -0.00001 -0.00011 -0.00012 -3.13132 D27 0.01294 -0.00005 -0.00024 -0.00134 -0.00159 0.01135 D28 -0.00714 0.00001 0.00002 0.00009 0.00011 -0.00702 D29 3.13700 -0.00005 -0.00021 -0.00114 -0.00135 3.13565 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005391 0.001800 NO RMS Displacement 0.001932 0.001200 NO Predicted change in Energy=-5.099948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743446 0.892320 0.083111 2 6 0 2.154145 2.114110 -0.184532 3 1 0 2.284882 0.291554 0.794748 4 1 0 1.639570 2.742779 -0.887719 5 1 0 3.022152 2.535555 0.285819 6 6 0 0.534009 0.230689 -0.531163 7 1 0 0.095214 0.874729 -1.284088 8 1 0 0.842537 -0.690274 -1.018558 9 6 0 -0.541187 -0.113468 0.535744 10 1 0 -1.310171 -0.730458 0.084307 11 1 0 -0.073653 -0.697636 1.324470 12 6 0 -1.163779 1.128715 1.123008 13 6 0 -2.447977 1.413722 1.075417 14 1 0 -0.479695 1.812792 1.591881 15 1 0 -2.842767 2.316810 1.500792 16 1 0 -3.159806 0.756369 0.610234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316463 0.000000 3 H 1.077265 2.073111 0.000000 4 H 2.092247 1.074469 3.042305 0.000000 5 H 2.091985 1.073444 2.416219 1.825285 0.000000 6 C 1.509247 2.508439 2.197112 2.767669 3.488656 7 H 2.141544 2.642780 3.075110 2.455963 3.713478 8 H 2.128360 3.206319 2.516431 3.526787 4.105861 9 C 2.536934 3.570114 2.866670 3.865242 4.447153 10 H 3.458032 4.490582 3.804424 4.659311 5.429224 11 H 2.714918 3.891796 2.611856 4.434565 4.595250 12 C 3.096648 3.699903 3.563967 3.808805 4.494675 13 C 4.338728 4.822607 4.872166 4.725287 5.639529 14 H 2.840073 3.191167 3.254608 3.391840 3.806720 15 H 5.007229 5.277360 5.558143 5.096840 5.993437 16 H 4.933378 5.541947 5.467607 5.405894 6.441067 6 7 8 9 10 6 C 0.000000 7 H 1.083616 0.000000 8 H 1.086700 1.754489 0.000000 9 C 1.553312 2.166409 2.159456 0.000000 10 H 2.168780 2.534608 2.419107 1.084347 0.000000 11 H 2.162039 3.050479 2.515798 1.087166 1.751588 12 C 2.534801 2.728312 3.452583 1.508483 2.134680 13 C 3.587883 3.510783 4.431593 2.501881 2.621910 14 H 2.835130 3.079234 3.850718 2.197655 3.070927 15 H 4.459075 4.297311 5.382485 3.483510 3.693390 16 H 3.901716 3.767972 4.556807 2.760313 2.430721 11 12 13 14 15 11 H 0.000000 12 C 2.136474 0.000000 13 C 3.187048 1.316305 0.000000 14 H 2.557074 1.075069 2.073675 0.000000 15 H 4.097068 2.091242 1.073486 2.417941 0.000000 16 H 3.485485 2.094206 1.074806 3.043461 1.824441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697044 0.135690 -0.286960 2 6 0 2.275999 -0.969650 0.132697 3 1 0 1.955313 0.539955 -1.251515 4 1 0 2.043456 -1.402671 1.088155 5 1 0 3.007370 -1.485926 -0.459618 6 6 0 0.659487 0.916314 0.482408 7 1 0 0.514861 0.482357 1.464747 8 1 0 1.010009 1.936154 0.616493 9 6 0 -0.702759 0.958123 -0.262788 10 1 0 -1.362791 1.659811 0.235007 11 1 0 -0.535555 1.325407 -1.272280 12 6 0 -1.352376 -0.402237 -0.316995 13 6 0 -2.537862 -0.683419 0.181219 14 1 0 -0.772246 -1.174432 -0.789158 15 1 0 -2.954519 -1.671199 0.125909 16 1 0 -3.143094 0.061616 0.664773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081872 1.9302228 1.6596271 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 217.6660517817 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: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000309 -0.000066 0.000039 Ang= 0.04 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) = -231.692661154 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 -0.000024950 -0.000004310 0.000035382 2 6 -0.000031745 0.000018905 0.000031856 3 1 0.000020251 0.000003260 -0.000019002 4 1 0.000016951 -0.000007144 -0.000015256 5 1 0.000015904 0.000000120 -0.000019316 6 6 0.000013516 -0.000014523 0.000012652 7 1 0.000003914 -0.000000397 -0.000011463 8 1 -0.000021246 -0.000011952 -0.000000020 9 6 0.000020202 0.000035424 0.000000406 10 1 -0.000005206 0.000003924 -0.000008620 11 1 0.000001968 -0.000005426 -0.000005839 12 6 -0.000003529 -0.000033865 -0.000014344 13 6 0.000002903 0.000024221 -0.000022879 14 1 -0.000008761 0.000006338 0.000012692 15 1 -0.000000446 -0.000008074 0.000013722 16 1 0.000000275 -0.000006501 0.000010027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035424 RMS 0.000016171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000050889 RMS 0.000012813 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 1 2 3 4 5 6 DE= -4.58D-07 DEPred=-5.10D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.05D-02 DXMaxT set to 3.95D-01 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00200 0.00366 0.00652 0.01706 0.01909 Eigenvalues --- 0.03130 0.03198 0.03242 0.04017 0.04229 Eigenvalues --- 0.04950 0.05447 0.05543 0.09176 0.09388 Eigenvalues --- 0.12529 0.12973 0.15886 0.15991 0.15998 Eigenvalues --- 0.16004 0.16022 0.16134 0.21341 0.21974 Eigenvalues --- 0.22227 0.22857 0.28943 0.31566 0.32219 Eigenvalues --- 0.35349 0.35371 0.35375 0.35793 0.36371 Eigenvalues --- 0.36571 0.36650 0.36682 0.36808 0.36856 Eigenvalues --- 0.63003 0.63387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.51292968D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96283 0.11003 -0.15971 0.09605 -0.00919 Iteration 1 RMS(Cart)= 0.00063705 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48775 0.00001 0.00001 -0.00001 0.00001 2.48776 R2 2.03574 0.00000 -0.00001 0.00000 -0.00001 2.03573 R3 2.85206 0.00001 0.00004 -0.00006 -0.00002 2.85204 R4 2.03045 0.00000 0.00000 0.00000 -0.00001 2.03045 R5 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R6 2.04774 0.00001 -0.00002 0.00005 0.00003 2.04777 R7 2.05357 0.00000 0.00002 -0.00001 0.00001 2.05357 R8 2.93533 -0.00002 0.00003 -0.00013 -0.00010 2.93523 R9 2.04912 0.00001 0.00004 -0.00004 0.00001 2.04913 R10 2.05445 0.00000 -0.00005 0.00007 0.00001 2.05446 R11 2.85062 -0.00001 0.00001 -0.00006 -0.00005 2.85057 R12 2.48746 0.00000 -0.00005 0.00006 0.00002 2.48748 R13 2.03159 0.00000 0.00002 -0.00001 0.00001 2.03160 R14 2.02859 0.00000 -0.00002 0.00002 0.00000 2.02860 R15 2.03109 0.00000 0.00002 -0.00003 -0.00001 2.03108 A1 2.08872 0.00000 0.00000 -0.00002 -0.00002 2.08869 A2 2.18231 -0.00002 0.00002 -0.00016 -0.00014 2.18218 A3 2.01214 0.00002 -0.00002 0.00018 0.00016 2.01230 A4 2.12547 0.00000 0.00000 0.00000 0.00001 2.12548 A5 2.12652 0.00001 0.00001 0.00003 0.00004 2.12656 A6 2.03119 -0.00001 -0.00002 -0.00003 -0.00005 2.03114 A7 1.92489 -0.00001 -0.00005 -0.00002 -0.00007 1.92482 A8 1.90346 0.00001 0.00008 0.00003 0.00011 1.90357 A9 1.95225 0.00002 0.00015 0.00001 0.00015 1.95240 A10 1.88286 0.00000 -0.00002 -0.00003 -0.00006 1.88281 A11 1.90566 0.00000 -0.00005 0.00011 0.00006 1.90572 A12 1.89317 -0.00003 -0.00011 -0.00009 -0.00021 1.89296 A13 1.90816 -0.00002 -0.00005 -0.00015 -0.00020 1.90796 A14 1.89619 -0.00002 -0.00008 0.00006 -0.00002 1.89618 A15 1.95049 0.00005 0.00016 0.00013 0.00030 1.95079 A16 1.87682 0.00001 0.00000 0.00000 0.00000 1.87682 A17 1.91552 -0.00002 0.00008 -0.00021 -0.00013 1.91539 A18 1.91509 -0.00001 -0.00012 0.00016 0.00004 1.91512 A19 2.17351 0.00001 -0.00007 0.00011 0.00004 2.17355 A20 2.01656 0.00001 0.00009 -0.00002 0.00007 2.01663 A21 2.09300 -0.00002 -0.00001 -0.00009 -0.00010 2.09290 A22 2.12541 0.00000 -0.00006 0.00006 0.00000 2.12542 A23 2.12864 0.00000 0.00003 -0.00005 -0.00001 2.12862 A24 2.02913 0.00000 0.00002 -0.00001 0.00001 2.02914 D1 -3.14085 -0.00003 -0.00018 -0.00058 -0.00076 3.14157 D2 0.00329 0.00001 0.00004 0.00009 0.00014 0.00342 D3 -0.00578 -0.00001 0.00019 -0.00033 -0.00014 -0.00592 D4 3.13835 0.00003 0.00042 0.00034 0.00076 3.13912 D5 0.07871 0.00000 -0.00017 0.00003 -0.00014 0.07857 D6 2.14339 0.00000 -0.00018 -0.00001 -0.00019 2.14320 D7 -2.04572 -0.00001 -0.00017 -0.00010 -0.00027 -2.04600 D8 -3.06915 0.00001 0.00019 0.00027 0.00046 -3.06869 D9 -1.00448 0.00001 0.00018 0.00023 0.00041 -1.00406 D10 1.08960 0.00000 0.00019 0.00014 0.00033 1.08993 D11 -2.97690 0.00000 -0.00006 -0.00077 -0.00083 -2.97773 D12 -0.93340 -0.00001 -0.00013 -0.00082 -0.00095 -0.93435 D13 1.18211 0.00000 -0.00023 -0.00050 -0.00073 1.18138 D14 1.17082 0.00000 -0.00006 -0.00082 -0.00089 1.16993 D15 -3.06886 -0.00001 -0.00014 -0.00087 -0.00101 -3.06987 D16 -0.95335 0.00000 -0.00023 -0.00055 -0.00078 -0.95413 D17 -0.87681 0.00001 0.00006 -0.00079 -0.00073 -0.87754 D18 1.16670 0.00000 -0.00002 -0.00084 -0.00086 1.16584 D19 -3.00098 0.00001 -0.00011 -0.00052 -0.00063 -3.00161 D20 2.10930 0.00000 0.00007 0.00004 0.00011 2.10941 D21 -1.01568 -0.00001 -0.00009 -0.00015 -0.00024 -1.01592 D22 -0.01062 0.00000 -0.00002 0.00027 0.00025 -0.01037 D23 -3.13560 -0.00001 -0.00018 0.00008 -0.00010 -3.13570 D24 -2.06936 0.00001 0.00000 0.00031 0.00031 -2.06905 D25 1.08885 0.00000 -0.00016 0.00012 -0.00004 1.08881 D26 -3.13132 -0.00002 -0.00021 -0.00033 -0.00055 -3.13186 D27 0.01135 0.00001 0.00006 -0.00016 -0.00010 0.01125 D28 -0.00702 -0.00001 -0.00005 -0.00013 -0.00018 -0.00720 D29 3.13565 0.00001 0.00023 0.00004 0.00027 3.13592 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001749 0.001800 YES RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-7.279818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5092 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6747 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.0374 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.2869 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7805 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8408 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3786 -DE/DX = 0.0 ! ! A7 A(1,6,7) 110.2883 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.0599 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.8554 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8802 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1861 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4704 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3293 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6438 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.755 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 107.5341 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.751 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7263 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.5331 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5402 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9199 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7773 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9619 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2608 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0426 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.1884 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.3313 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.8145 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 4.5098 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 122.807 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -117.2112 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -175.8494 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -57.5523 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 62.4295 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -170.564 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -53.4799 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 67.73 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.083 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8329 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.623 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2374 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8467 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9434 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 120.854 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -58.1939 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -0.6085 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -179.6565 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -118.5655 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 62.3865 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.4113 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.6504 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4024 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743446 0.892320 0.083111 2 6 0 2.154145 2.114110 -0.184532 3 1 0 2.284882 0.291554 0.794748 4 1 0 1.639570 2.742779 -0.887719 5 1 0 3.022152 2.535555 0.285819 6 6 0 0.534009 0.230689 -0.531163 7 1 0 0.095214 0.874729 -1.284088 8 1 0 0.842537 -0.690274 -1.018558 9 6 0 -0.541187 -0.113468 0.535744 10 1 0 -1.310171 -0.730458 0.084307 11 1 0 -0.073653 -0.697636 1.324470 12 6 0 -1.163779 1.128715 1.123008 13 6 0 -2.447977 1.413722 1.075417 14 1 0 -0.479695 1.812792 1.591881 15 1 0 -2.842767 2.316810 1.500792 16 1 0 -3.159806 0.756369 0.610234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316463 0.000000 3 H 1.077265 2.073111 0.000000 4 H 2.092247 1.074469 3.042305 0.000000 5 H 2.091985 1.073444 2.416219 1.825285 0.000000 6 C 1.509247 2.508439 2.197112 2.767669 3.488656 7 H 2.141544 2.642780 3.075110 2.455963 3.713478 8 H 2.128360 3.206319 2.516431 3.526787 4.105861 9 C 2.536934 3.570114 2.866670 3.865242 4.447153 10 H 3.458032 4.490582 3.804424 4.659311 5.429224 11 H 2.714918 3.891796 2.611856 4.434565 4.595250 12 C 3.096648 3.699903 3.563967 3.808805 4.494675 13 C 4.338728 4.822607 4.872166 4.725287 5.639529 14 H 2.840073 3.191167 3.254608 3.391840 3.806720 15 H 5.007229 5.277360 5.558143 5.096840 5.993437 16 H 4.933378 5.541947 5.467607 5.405894 6.441067 6 7 8 9 10 6 C 0.000000 7 H 1.083616 0.000000 8 H 1.086700 1.754489 0.000000 9 C 1.553312 2.166409 2.159456 0.000000 10 H 2.168780 2.534608 2.419107 1.084347 0.000000 11 H 2.162039 3.050479 2.515798 1.087166 1.751588 12 C 2.534801 2.728312 3.452583 1.508483 2.134680 13 C 3.587883 3.510783 4.431593 2.501881 2.621910 14 H 2.835130 3.079234 3.850718 2.197655 3.070927 15 H 4.459075 4.297311 5.382485 3.483510 3.693390 16 H 3.901716 3.767972 4.556807 2.760313 2.430721 11 12 13 14 15 11 H 0.000000 12 C 2.136474 0.000000 13 C 3.187048 1.316305 0.000000 14 H 2.557074 1.075069 2.073675 0.000000 15 H 4.097068 2.091242 1.073486 2.417941 0.000000 16 H 3.485485 2.094206 1.074806 3.043461 1.824441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697044 0.135690 -0.286960 2 6 0 2.275999 -0.969650 0.132697 3 1 0 1.955313 0.539955 -1.251515 4 1 0 2.043456 -1.402671 1.088155 5 1 0 3.007370 -1.485926 -0.459618 6 6 0 0.659487 0.916314 0.482408 7 1 0 0.514861 0.482357 1.464747 8 1 0 1.010009 1.936154 0.616493 9 6 0 -0.702759 0.958123 -0.262788 10 1 0 -1.362791 1.659811 0.235007 11 1 0 -0.535555 1.325407 -1.272280 12 6 0 -1.352376 -0.402237 -0.316995 13 6 0 -2.537862 -0.683419 0.181219 14 1 0 -0.772246 -1.174432 -0.789158 15 1 0 -2.954519 -1.671199 0.125909 16 1 0 -3.143094 0.061616 0.664773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081872 1.9302228 1.6596271 ********************************************************************** 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 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74787 -0.65284 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59749 -0.54804 -0.52247 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19630 0.29150 0.30100 0.30628 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35805 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43546 0.50526 0.52537 Alpha virt. eigenvalues -- 0.59830 0.60601 0.86680 0.87430 0.94275 Alpha virt. eigenvalues -- 0.95008 0.96972 1.01302 1.02697 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10364 1.11574 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17224 1.19476 1.29578 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40011 1.40319 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53756 1.59651 1.63882 1.66032 Alpha virt. eigenvalues -- 1.73921 1.77060 2.01323 2.08154 2.33018 Alpha virt. eigenvalues -- 2.48414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288900 0.541986 0.397754 -0.054379 -0.051585 0.270136 2 C 0.541986 5.195652 -0.041055 0.399408 0.395998 -0.078882 3 H 0.397754 -0.041055 0.460427 0.002299 -0.002097 -0.040652 4 H -0.054379 0.399408 0.002299 0.464948 -0.021365 -0.001786 5 H -0.051585 0.395998 -0.002097 -0.021365 0.466338 0.002579 6 C 0.270136 -0.078882 -0.040652 -0.001786 0.002579 5.456009 7 H -0.048844 0.001850 0.002209 0.002247 0.000054 0.388720 8 H -0.048707 0.001060 -0.000654 0.000055 -0.000063 0.386853 9 C -0.091504 0.000615 0.000034 0.000001 -0.000071 0.248903 10 H 0.003524 -0.000048 -0.000037 0.000000 0.000001 -0.037487 11 H -0.001459 0.000181 0.001984 0.000006 0.000000 -0.048708 12 C -0.000164 0.000107 0.000155 0.000066 0.000002 -0.090524 13 C 0.000198 0.000054 0.000000 0.000004 0.000000 0.000536 14 H 0.004263 0.001677 0.000078 0.000050 0.000035 -0.001730 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000013 7 8 9 10 11 12 1 C -0.048844 -0.048707 -0.091504 0.003524 -0.001459 -0.000164 2 C 0.001850 0.001060 0.000615 -0.000048 0.000181 0.000107 3 H 0.002209 -0.000654 0.000034 -0.000037 0.001984 0.000155 4 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000066 5 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 6 C 0.388720 0.386853 0.248903 -0.037487 -0.048708 -0.090524 7 H 0.489397 -0.021914 -0.041343 -0.000740 0.003157 -0.000317 8 H -0.021914 0.503788 -0.044806 -0.002193 -0.000453 0.004084 9 C -0.041343 -0.044806 5.462614 0.393966 0.383737 0.265655 10 H -0.000740 -0.002193 0.393966 0.491625 -0.023284 -0.050591 11 H 0.003157 -0.000453 0.383737 -0.023284 0.514248 -0.048369 12 C -0.000317 0.004084 0.265655 -0.050591 -0.048369 5.290755 13 C 0.000864 -0.000026 -0.080357 0.001974 0.000665 0.544579 14 H 0.000340 0.000021 -0.039542 0.002172 -0.000047 0.394978 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051774 16 H 0.000046 -0.000001 -0.001841 0.002395 0.000083 -0.054818 13 14 15 16 1 C 0.000198 0.004263 0.000001 -0.000001 2 C 0.000054 0.001677 0.000000 0.000000 3 H 0.000000 0.000078 0.000000 0.000000 4 H 0.000004 0.000050 0.000000 0.000000 5 H 0.000000 0.000035 0.000000 0.000000 6 C 0.000536 -0.001730 -0.000070 0.000013 7 H 0.000864 0.000340 -0.000011 0.000046 8 H -0.000026 0.000021 0.000001 -0.000001 9 C -0.080357 -0.039542 0.002671 -0.001841 10 H 0.001974 0.002172 0.000058 0.002395 11 H 0.000665 -0.000047 -0.000066 0.000083 12 C 0.544579 0.394978 -0.051774 -0.054818 13 C 5.195710 -0.038955 0.396776 0.399800 14 H -0.038955 0.441855 -0.001940 0.002188 15 H 0.396776 -0.001940 0.467849 -0.021973 16 H 0.399800 0.002188 -0.021973 0.472540 Mulliken charges: 1 1 C -0.210120 2 C -0.418604 3 H 0.219555 4 H 0.208447 5 H 0.210173 6 C -0.453909 7 H 0.224285 8 H 0.222956 9 C -0.458732 10 H 0.218669 11 H 0.218326 12 C -0.203825 13 C -0.421824 14 H 0.234556 15 H 0.208477 16 H 0.201570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009435 2 C 0.000016 6 C -0.006668 9 C -0.021737 12 C 0.030731 13 C -0.011777 Electronic spatial extent (au): = 772.0124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2963 Z= -0.0515 Tot= 0.3399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0525 YY= -37.4358 ZZ= -39.2209 XY= -0.8913 XZ= -2.1028 YZ= -0.1648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1494 YY= 1.4673 ZZ= -0.3179 XY= -0.8913 XZ= -2.1028 YZ= -0.1648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7645 YYY= -0.4779 ZZZ= -0.0864 XYY= -0.1303 XXY= -4.9196 XXZ= 1.0511 XZZ= 4.0086 YZZ= 0.8156 YYZ= 0.1358 XYZ= -1.8036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8562 YYYY= -212.8720 ZZZZ= -90.0044 XXXY= -11.2299 XXXZ= -30.2976 YYYX= 2.8012 YYYZ= 1.4194 ZZZX= -2.5830 ZZZY= -2.9732 XXYY= -148.5240 XXZZ= -145.8810 YYZZ= -50.9577 XXYZ= 1.2956 YYXZ= 0.0144 ZZXY= -3.3542 N-N= 2.176660517817D+02 E-N=-9.735487361447D+02 KE= 2.312809895269D+02 1\1\GINC-DYN1179-232\FOpt\RHF\3-21G\C6H10\PG1910\03-Feb-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,1.7434458487,0. 8923202518,0.0831108215\C,2.1541445569,2.1141097237,-0.1845315625\H,2. 2848824898,0.2915543809,0.7947478843\H,1.6395701864,2.742778526,-0.887 7189623\H,3.0221518446,2.5355552327,0.2858187457\C,0.5340085677,0.2306 892087,-0.5311625292\H,0.0952137853,0.8747287477,-1.2840879824\H,0.842 5370516,-0.6902738961,-1.0185582412\C,-0.5411869895,-0.1134683749,0.53 57438994\H,-1.3101708013,-0.7304584008,0.0843068507\H,-0.0736526654,-0 .6976356872,1.3244704444\C,-1.1637791754,1.12871493,1.1230083758\C,-2. 4479772519,1.4137221234,1.0754167574\H,-0.4796952232,1.8127924609,1.59 18808742\H,-2.8427671789,2.3168104694,1.5007915146\H,-3.1598056456,0.7 563688138,0.6102340596\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.692 6612\RMSD=9.660e-09\RMSF=1.617e-05\Dipole=0.0671577,-0.1118952,-0.0292 502\Quadrupole=0.0793834,1.1017639,-1.1811473,0.1835953,1.5635667,0.31 6588\PG=C01 [X(C6H10)]\\@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 1 minutes 49.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 13:22:54 2014.