Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-803.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" 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= 828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=app2_15hexadiene_opt.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71513 -0.49475 -1.1512 H -2.71606 -1.10783 -0.27425 H -3.63456 -0.09628 -1.52638 C -0.22615 -0.79646 -1.24673 H 0.45388 -0.94948 -2.05855 H -0.41473 -1.72981 -0.75868 C 0.38984 0.19359 -0.24076 H -0.29019 0.3466 0.57106 H 0.57842 1.12694 -0.72881 C -1.54944 -0.22296 -1.78671 H -1.54851 0.39012 -2.66366 C 1.71313 -0.37992 0.29922 C 1.71195 -1.1564 1.40991 H 2.63138 -1.55488 1.7851 H 0.79158 -1.371 1.91168 H 2.6335 -0.16532 -0.20255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,16) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,12) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,4) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,16) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,10,4) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 60.0 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,4,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 150.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) -30.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 30.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -150.0 estimate D2E/DX2 ! ! D18 D(7,4,10,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 90.0 estimate D2E/DX2 ! ! D20 D(4,7,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(4,7,12,16) 90.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(8,7,12,16) -150.0 estimate D2E/DX2 ! ! D24 D(9,7,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(9,7,12,16) -30.0 estimate D2E/DX2 ! ! D26 D(7,12,13,14) -179.9998 estimate D2E/DX2 ! ! D27 D(7,12,13,15) 0.0001 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0002 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715127 -0.494753 -1.151202 2 1 0 -2.716063 -1.107827 -0.274252 3 1 0 -3.634560 -0.096278 -1.526385 4 6 0 -0.226147 -0.796462 -1.246728 5 1 0 0.453882 -0.949477 -2.058546 6 1 0 -0.414732 -1.729813 -0.758679 7 6 0 0.389836 0.193586 -0.240762 8 1 0 -0.290193 0.346601 0.571056 9 1 0 0.578421 1.126937 -0.728811 10 6 0 -1.549442 -0.222956 -1.786711 11 1 0 -1.548506 0.390118 -2.663660 12 6 0 1.713131 -0.379920 0.299221 13 6 0 1.711946 -1.156403 1.409914 14 1 0 2.631379 -1.554875 1.785098 15 1 0 0.791578 -1.371002 1.911680 16 1 0 2.633500 -0.165322 -0.202546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.327561 3.641061 4.210284 1.070000 0.000000 6 H 2.640315 2.432624 3.691218 1.070000 1.747303 7 C 3.308098 3.367701 4.234691 1.540000 2.148263 8 H 3.091012 2.952076 3.972429 2.148263 3.024610 9 H 3.695370 4.006797 4.458878 2.148263 2.468846 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 3.052261 2.425200 2.272510 2.483995 12 C 4.661157 4.525095 5.657834 2.514809 2.732978 13 C 5.157138 4.737725 6.191190 3.308098 3.695370 14 H 6.191191 5.747687 7.235703 4.234692 4.458879 15 H 4.737725 4.141389 5.747686 3.367700 4.006796 16 H 5.442084 5.432428 6.406706 3.109057 2.968226 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514809 2.732978 2.732978 0.000000 11 H 3.067328 3.109057 3.471114 2.968226 1.070000 12 C 2.732978 1.540000 2.148263 2.148263 3.875582 13 C 3.091012 2.509019 2.640315 3.327561 4.661157 14 H 3.972430 3.490808 3.691218 4.210284 5.657835 15 H 2.952075 2.691159 2.432625 3.641061 4.525094 16 H 3.471114 2.272510 3.067328 2.483995 4.473243 11 12 13 14 15 11 H 0.000000 12 C 4.473243 0.000000 13 C 5.442084 1.355200 0.000000 14 H 6.406706 2.105120 1.070000 0.000000 15 H 5.432428 2.105120 1.070000 1.853294 0.000000 16 H 4.884134 1.070000 2.105120 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575726 0.765416 0.121059 2 1 0 2.070004 1.692063 -0.053499 3 1 0 3.587170 0.765416 0.470173 4 6 0 0.479485 -0.408222 -0.602490 5 1 0 0.306911 -1.281873 -1.195661 6 1 0 0.306911 0.465430 -1.195661 7 6 0 -0.479485 -0.408222 0.602490 8 1 0 -0.306911 0.465429 1.195661 9 1 0 -0.306911 -1.281873 1.195661 10 6 0 1.935208 -0.408222 -0.100026 11 1 0 2.440929 -1.334869 0.074532 12 6 0 -1.935208 -0.408222 0.100026 13 6 0 -2.575726 0.765416 -0.121059 14 1 0 -3.587171 0.765416 -0.470171 15 1 0 -2.070003 1.692063 0.053497 16 1 0 -2.440929 -1.334869 -0.074532 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446149 1.5936742 1.4954342 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 214.4362347020 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= 9.73D-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=4722921. 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) = -231.682884851 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223073 0.400249 0.394232 -0.089702 0.002638 -0.000172 2 H 0.400249 0.464464 -0.018955 -0.001864 0.000056 0.001525 3 H 0.394232 -0.018955 0.462834 0.002488 -0.000053 0.000048 4 C -0.089702 -0.001864 0.002488 5.465607 0.386533 0.391887 5 H 0.002638 0.000056 -0.000053 0.386533 0.498327 -0.021040 6 H -0.000172 0.001525 0.000048 0.391887 -0.021040 0.477211 7 C -0.000082 0.000286 -0.000052 0.228290 -0.046543 -0.045111 8 H 0.002427 0.000377 -0.000018 -0.045111 0.003062 -0.000947 9 H 0.000384 0.000007 -0.000002 -0.046543 -0.000972 0.003062 10 C 0.526405 -0.054391 -0.050294 0.272101 -0.042695 -0.043478 11 H -0.039494 0.001986 -0.001327 -0.030577 -0.001220 0.001545 12 C -0.000032 -0.000012 0.000001 -0.089798 0.000140 -0.000672 13 C -0.000003 0.000000 0.000000 -0.000082 0.000384 0.002427 14 H 0.000000 0.000000 0.000000 -0.000052 -0.000002 -0.000018 15 H 0.000000 0.000011 0.000000 0.000286 0.000007 0.000377 16 H 0.000000 0.000000 0.000000 0.001050 0.000375 0.000086 7 8 9 10 11 12 1 C -0.000082 0.002427 0.000384 0.526405 -0.039494 -0.000032 2 H 0.000286 0.000377 0.000007 -0.054391 0.001986 -0.000012 3 H -0.000052 -0.000018 -0.000002 -0.050294 -0.001327 0.000001 4 C 0.228290 -0.045111 -0.046543 0.272101 -0.030577 -0.089798 5 H -0.046543 0.003062 -0.000972 -0.042695 -0.001220 0.000140 6 H -0.045111 -0.000947 0.003062 -0.043478 0.001545 -0.000672 7 C 5.465607 0.391887 0.386533 -0.089798 0.001050 0.272101 8 H 0.391887 0.477211 -0.021040 -0.000672 0.000086 -0.043478 9 H 0.386533 -0.021040 0.498327 0.000140 0.000375 -0.042695 10 C -0.089798 -0.000672 0.000140 5.308190 0.399335 0.005610 11 H 0.001050 0.000086 0.000375 0.399335 0.445118 -0.000047 12 C 0.272101 -0.043478 -0.042695 0.005610 -0.000047 5.308190 13 C -0.089702 -0.000172 0.002638 -0.000032 0.000000 0.526405 14 H 0.002488 0.000048 -0.000053 0.000001 0.000000 -0.050294 15 H -0.001864 0.001525 0.000056 -0.000012 0.000000 -0.054391 16 H -0.030577 0.001545 -0.001220 -0.000047 0.000001 0.399335 13 14 15 16 1 C -0.000003 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000011 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000082 -0.000052 0.000286 0.001050 5 H 0.000384 -0.000002 0.000007 0.000375 6 H 0.002427 -0.000018 0.000377 0.000086 7 C -0.089702 0.002488 -0.001864 -0.030577 8 H -0.000172 0.000048 0.001525 0.001545 9 H 0.002638 -0.000053 0.000056 -0.001220 10 C -0.000032 0.000001 -0.000012 -0.000047 11 H 0.000000 0.000000 0.000000 0.000001 12 C 0.526405 -0.050294 -0.054391 0.399335 13 C 5.223073 0.394232 0.400249 -0.039494 14 H 0.394232 0.462834 -0.018955 -0.001327 15 H 0.400249 -0.018955 0.464464 0.001986 16 H -0.039494 -0.001327 0.001986 0.445118 Mulliken charges: 1 1 C -0.419924 2 H 0.206262 3 H 0.211098 4 C -0.444512 5 H 0.221002 6 H 0.233269 7 C -0.444512 8 H 0.233269 9 H 0.221002 10 C -0.230364 11 H 0.223168 12 C -0.230364 13 C -0.419924 14 H 0.211098 15 H 0.206262 16 H 0.223168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002563 4 C 0.009759 7 C 0.009759 10 C -0.007196 12 C -0.007196 13 C -0.002563 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3465 Z= 0.0000 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0464 YY= -35.8416 ZZ= -42.1536 XY= 0.0000 XZ= 1.9023 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0325 YY= 3.1723 ZZ= -3.1398 XY= 0.0000 XZ= 1.9023 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1214 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1444 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9891 YYZ= 0.0000 XYZ= 0.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2844 YYYY= -145.8787 ZZZZ= -96.6063 XXXY= 0.0000 XXXZ= 37.9299 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.7742 ZZZY= 0.0000 XXYY= -167.2788 XXZZ= -187.6422 YYZZ= -41.4197 XXYZ= 0.0000 YYXZ= 0.9829 ZZXY= 0.0000 N-N= 2.144362347020D+02 E-N=-9.669756340449D+02 KE= 2.311256366151D+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 0.042885164 0.015186284 -0.030324919 2 1 -0.004780511 -0.001899315 0.001613475 3 1 -0.004334052 -0.000767326 0.003973803 4 6 -0.020302425 0.021866660 -0.010020193 5 1 0.007519428 -0.004152062 -0.006488599 6 1 -0.000229592 -0.007657396 0.003097804 7 6 0.027388427 -0.015500828 -0.000584025 8 1 -0.005575157 0.002442572 0.005588918 9 1 -0.000847320 0.010146057 -0.003496074 10 6 -0.033109537 -0.025826516 0.033370607 11 1 0.003337330 0.002238081 -0.001852843 12 6 -0.019404502 -0.021350521 0.045215794 13 6 0.007483326 0.030063291 -0.045050648 14 1 -0.001087948 -0.004103737 0.004140042 15 1 0.000381026 -0.002052991 0.004970337 16 1 0.000676342 0.001367748 -0.004153479 ------------------------------------------------------------------- Cartesian Forces: Max 0.045215794 RMS 0.017229974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043159453 RMS 0.008740244 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.33308378D-02 EMin= 2.36824061D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995717 RMS(Int)= 0.00213704 Iteration 2 RMS(Cart)= 0.00278571 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R2 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R3 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R4 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R5 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R6 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R7 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R8 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R9 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R10 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R11 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R12 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R13 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R14 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R15 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 A1 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A2 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A3 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A4 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A5 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A6 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A7 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A8 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A9 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A10 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A11 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A12 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A13 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A14 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A15 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A16 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A17 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A18 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A19 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A20 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A23 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D2 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D3 -3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D4 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D5 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D6 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D7 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D8 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D9 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D10 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D11 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D12 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D13 -3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D14 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D15 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D16 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D17 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D18 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D19 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D20 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D21 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D22 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D23 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D24 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D25 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D26 -3.14159 -0.00142 0.00000 -0.04157 -0.04178 3.09982 D27 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D28 0.00000 -0.00054 0.00000 -0.00704 -0.00684 -0.00683 D29 -3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.214197 0.001800 NO RMS Displacement 0.069047 0.001200 NO Predicted change in Energy=-7.146781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737931 -0.485898 -1.221593 2 1 0 -2.821516 -1.139838 -0.374611 3 1 0 -3.638462 -0.044529 -1.602580 4 6 0 -0.262115 -0.801923 -1.230504 5 1 0 0.430271 -0.970299 -2.047563 6 1 0 -0.452603 -1.750419 -0.747826 7 6 0 0.393602 0.170118 -0.208796 8 1 0 -0.288217 0.334961 0.613918 9 1 0 0.572994 1.121672 -0.696338 10 6 0 -1.569823 -0.239699 -1.770382 11 1 0 -1.512494 0.411696 -2.622172 12 6 0 1.703927 -0.389755 0.327166 13 6 0 1.779475 -1.125078 1.413376 14 1 0 2.712687 -1.537088 1.745455 15 1 0 0.904926 -1.331897 2.000225 16 1 0 2.594181 -0.189869 -0.239087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073314 0.000000 3 H 1.072806 1.837120 0.000000 4 C 2.495920 2.719793 3.480202 0.000000 5 H 3.309739 3.660823 4.196385 1.084128 0.000000 6 H 2.654467 2.474641 3.713538 1.081160 1.754243 7 C 3.355982 3.475696 4.271562 1.555223 2.164015 8 H 3.169229 3.093513 4.034974 2.166813 3.050148 9 H 3.717849 4.091532 4.462920 2.164015 2.494499 10 C 1.313872 2.079702 2.084590 1.522388 2.147320 11 H 2.066155 3.028585 2.401552 2.230036 2.452431 12 C 4.705104 4.640555 5.690714 2.541956 2.756550 13 C 5.268640 4.936216 6.294252 3.355982 3.717849 14 H 6.294252 5.939687 7.333087 4.271563 4.462920 15 H 4.936216 4.423019 5.939687 3.475696 4.091532 16 H 5.429952 5.500053 6.381699 3.084793 2.926118 6 7 8 9 10 6 H 0.000000 7 C 2.166813 0.000000 8 H 2.496032 1.081160 0.000000 9 H 3.050148 1.084128 1.754243 0.000000 10 C 2.139177 2.541956 2.767243 2.756550 0.000000 11 H 3.051440 3.084793 3.460783 2.926117 1.073847 12 C 2.767243 1.522388 2.139177 2.147320 3.890973 13 C 3.169229 2.495920 2.654467 3.309739 4.705104 14 H 4.034974 3.480202 3.713538 4.196385 5.690714 15 H 3.093513 2.719793 2.474641 3.660823 4.640555 16 H 3.460783 2.230036 3.051440 2.452431 4.436923 11 12 13 14 15 11 H 0.000000 12 C 4.436923 0.000000 13 C 5.429952 1.313872 0.000000 14 H 6.381699 2.084590 1.072806 0.000000 15 H 5.500053 2.079702 1.073314 1.837120 0.000000 16 H 4.785996 1.073847 2.066155 2.401552 3.028585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.631805 0.716701 0.115085 2 1 0 2.209393 1.680391 -0.096742 3 1 0 3.632096 0.683830 0.501414 4 6 0 0.503989 -0.379564 -0.592178 5 1 0 0.325094 -1.256397 -1.204136 6 1 0 0.337311 0.497802 -1.201568 7 6 0 -0.503989 -0.379564 0.592178 8 1 0 -0.337311 0.497802 1.201568 9 1 0 -0.325094 -1.256397 1.204136 10 6 0 1.943133 -0.382196 -0.095666 11 1 0 2.390168 -1.335275 0.116344 12 6 0 -1.943133 -0.382196 0.095666 13 6 0 -2.631805 0.716701 -0.115085 14 1 0 -3.632096 0.683830 -0.501414 15 1 0 -2.209392 1.680391 0.096741 16 1 0 -2.390168 -1.335275 -0.116344 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157664 1.5470398 1.4667870 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 214.6952541907 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app2_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001115 0.000000 Ang= 0.13 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=4722775. 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) = -231.690151389 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700866 0.000144880 -0.001323589 2 1 -0.002933110 -0.000236467 0.000984518 3 1 -0.001521229 -0.001332485 0.001369449 4 6 -0.004180513 0.004340322 -0.003996302 5 1 0.000496951 -0.001480958 0.000158329 6 1 0.001523053 -0.001031098 0.001411201 7 6 0.006997321 -0.001809795 -0.000218958 8 1 -0.002271896 0.000358366 -0.000290577 9 1 -0.001026024 0.001005668 0.000633397 10 6 0.006099042 -0.001239912 0.003031507 11 1 0.002166795 0.001544650 -0.000574624 12 6 -0.005877356 0.001439044 -0.003363282 13 6 0.001397761 0.000481175 0.000280674 14 1 -0.000835185 -0.000784442 0.002156888 15 1 0.000650240 -0.001814382 0.002431776 16 1 0.000015016 0.000415435 -0.002690408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006997321 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280502 RMS 0.001794956 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-7.15D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0521D-01 Trust test= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12636 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.63643 RFO step: Lambda=-2.12136385D-03 EMin= 2.34239521D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769542 RMS(Int)= 0.00641558 Iteration 2 RMS(Cart)= 0.01013199 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R2 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R3 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R4 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R5 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R6 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R7 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R8 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R9 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R10 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R11 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R12 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R13 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R14 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R15 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 A1 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A2 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A3 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A4 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A5 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A6 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A7 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A8 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A9 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A10 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A11 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A12 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A13 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A14 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A15 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A16 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A17 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A18 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A19 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A20 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A23 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D2 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D3 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D4 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D5 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D6 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D7 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D8 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D9 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D10 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D11 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D12 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D13 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09906 D14 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D15 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D16 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D17 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D18 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D19 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D20 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D21 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D22 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D23 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D24 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D25 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D26 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D27 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D28 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D29 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.358053 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779439 -0.508941 -1.310736 2 1 0 -2.934958 -1.267006 -0.564085 3 1 0 -3.662050 -0.035848 -1.697291 4 6 0 -0.296826 -0.801670 -1.206704 5 1 0 0.392572 -0.986880 -2.025225 6 1 0 -0.501890 -1.752768 -0.728602 7 6 0 0.393666 0.138739 -0.180748 8 1 0 -0.278552 0.301714 0.653988 9 1 0 0.568176 1.100058 -0.655050 10 6 0 -1.575573 -0.190596 -1.734673 11 1 0 -1.458269 0.563794 -2.493539 12 6 0 1.702226 -0.445551 0.302606 13 6 0 1.856169 -1.070424 1.449862 14 1 0 2.798523 -1.489847 1.747013 15 1 0 1.045976 -1.179927 2.148383 16 1 0 2.539149 -0.342692 -0.366513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075331 0.000000 3 H 1.073426 1.824436 0.000000 4 C 2.501975 2.754857 3.485956 0.000000 5 H 3.286422 3.644977 4.177554 1.086071 0.000000 6 H 2.659551 2.486534 3.724618 1.084076 1.751537 7 C 3.430008 3.633566 4.333499 1.553620 2.160814 8 H 3.282033 3.316787 4.134069 2.163323 3.047797 9 H 3.771647 4.228854 4.502372 2.160814 2.502703 10 C 1.315431 2.092096 2.092542 1.512401 2.142914 11 H 2.072504 3.042241 2.418725 2.206668 2.459577 12 C 4.763634 4.788467 5.739591 2.530029 2.725258 13 C 5.424484 5.200916 6.436277 3.430008 3.771648 14 H 6.436277 6.185761 7.464338 4.333499 4.502373 15 H 5.200916 4.817977 6.185761 3.633566 4.228854 16 H 5.404311 5.555110 6.349803 2.993215 2.788207 6 7 8 9 10 6 H 0.000000 7 C 2.163323 0.000000 8 H 2.486430 1.084076 0.000000 9 H 3.047797 1.086071 1.751537 0.000000 10 C 2.146009 2.530029 2.762306 2.725258 0.000000 11 H 3.065310 2.993215 3.371549 2.788207 1.076448 12 C 2.762306 1.512401 2.146009 2.142914 3.867748 13 C 3.282033 2.501975 2.659551 3.286422 4.763634 14 H 4.134069 3.485956 3.724618 4.177554 5.739591 15 H 3.316788 2.754857 2.486534 3.644977 4.788467 16 H 3.371549 2.206668 3.065310 2.459577 4.338886 11 12 13 14 15 11 H 0.000000 12 C 4.338886 0.000000 13 C 5.404311 1.315431 0.000000 14 H 6.349803 2.092542 1.073426 0.000000 15 H 5.555110 2.092096 1.075331 1.824436 0.000000 16 H 4.617933 1.076449 2.072504 2.418725 3.042241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711297 0.679799 0.071603 2 1 0 2.394496 1.651112 -0.263843 3 1 0 3.700713 0.619710 0.483535 4 6 0 0.522780 -0.346227 -0.574574 5 1 0 0.347533 -1.215145 -1.202124 6 1 0 0.372354 0.536143 -1.186143 7 6 0 -0.522780 -0.346227 0.574574 8 1 0 -0.372354 0.536143 1.186143 9 1 0 -0.347533 -1.215145 1.202124 10 6 0 1.933632 -0.376213 -0.030560 11 1 0 2.288987 -1.335974 0.303091 12 6 0 -1.933632 -0.376213 0.030560 13 6 0 -2.711297 0.679799 -0.071603 14 1 0 -3.700714 0.619710 -0.483535 15 1 0 -2.394496 1.651112 0.263843 16 1 0 -2.288987 -1.335974 -0.303090 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352151 1.4970620 1.4285807 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 214.1378510631 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app2_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001110 0.000000 Ang= 0.13 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=4722663. 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) = -231.691741026 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.001290853 -0.001175934 -0.000211907 2 1 0.000142465 0.000388196 -0.000050373 3 1 0.000103805 0.000227204 0.000077420 4 6 -0.000317472 -0.000222552 -0.000581474 5 1 -0.000693965 -0.000439767 -0.000173663 6 1 -0.000000890 0.000740795 0.000324703 7 6 0.000491825 0.000379180 0.000320559 8 1 0.000089213 -0.000661446 -0.000456878 9 1 0.000284157 0.000071604 0.000786937 10 6 0.001968927 -0.000922320 -0.000538325 11 1 0.000075833 0.000915817 0.000852206 12 6 -0.001007143 0.001786375 -0.000900958 13 6 0.000287449 0.000274524 0.001713501 14 1 -0.000008881 -0.000141931 -0.000219479 15 1 0.000137569 -0.000136634 -0.000368707 16 1 -0.000262040 -0.001083111 -0.000573564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968927 RMS 0.000700347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119809 RMS 0.000402982 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-1.43D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5511D+00 Trust test= 1.11D+00 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00238 0.01257 0.01326 Eigenvalues --- 0.02681 0.02682 0.02697 0.02752 0.04099 Eigenvalues --- 0.04104 0.05380 0.05452 0.08928 0.09149 Eigenvalues --- 0.12468 0.12606 0.15667 0.15998 0.16000 Eigenvalues --- 0.16000 0.16014 0.16017 0.20568 0.21949 Eigenvalues --- 0.22001 0.22439 0.27231 0.28519 0.28950 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37417 Eigenvalues --- 0.53930 0.62802 RFO step: Lambda=-9.50183244D-04 EMin= 1.63812919D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930247 RMS(Int)= 0.01547017 Iteration 2 RMS(Cart)= 0.02293611 RMS(Int)= 0.00028274 Iteration 3 RMS(Cart)= 0.00038417 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R2 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R3 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R4 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R5 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R6 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R7 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R8 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R9 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R10 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R11 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R12 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R13 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R14 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R15 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 A1 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A2 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A3 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A4 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A5 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A6 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A7 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A8 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A9 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A10 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A11 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A12 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A13 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A14 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A15 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A16 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A17 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A18 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A19 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A20 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A23 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D2 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D3 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D4 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D5 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D6 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D7 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D8 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D9 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D10 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D11 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D12 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D13 -3.09906 0.00029 0.02465 0.00368 0.02832 -3.07073 D14 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D15 -0.72821 -0.00074 -0.08623 -0.14787 -0.23409 -0.96231 D16 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D17 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D18 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D19 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D20 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D21 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D22 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15751 D23 -2.79902 -0.00064 -0.08692 -0.14612 -0.23305 -3.03207 D24 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D25 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D26 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D27 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D28 -0.00268 -0.00004 0.00263 0.00434 0.00697 0.00428 D29 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.557357 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815197 -0.552714 -1.434861 2 1 0 -3.009027 -1.439828 -0.859025 3 1 0 -3.680988 -0.023284 -1.785234 4 6 0 -0.337411 -0.800429 -1.180683 5 1 0 0.334673 -0.998519 -2.010897 6 1 0 -0.567146 -1.750715 -0.712466 7 6 0 0.395497 0.102684 -0.148773 8 1 0 -0.256571 0.260784 0.702614 9 1 0 0.581692 1.071825 -0.602961 10 6 0 -1.591627 -0.138057 -1.688059 11 1 0 -1.439952 0.761770 -2.260682 12 6 0 1.699196 -0.515234 0.284551 13 6 0 1.946625 -0.977512 1.492132 14 1 0 2.878725 -1.447373 1.743275 15 1 0 1.224849 -0.912952 2.286486 16 1 0 2.445562 -0.608290 -0.486728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075233 0.000000 3 H 1.073617 1.820987 0.000000 4 C 2.503077 2.765832 3.485533 0.000000 5 H 3.232993 3.563971 4.138544 1.086366 0.000000 6 H 2.647790 2.465950 3.718986 1.083997 1.750714 7 C 3.520245 3.804547 4.394497 1.554865 2.164220 8 H 3.431785 3.592605 4.242253 2.163220 3.049353 9 H 3.856169 4.389445 4.557134 2.164220 2.515875 10 C 1.316501 2.095454 2.094766 1.506394 2.134303 11 H 2.073922 3.045271 2.421694 2.196010 2.512032 12 C 4.830893 4.932545 5.785534 2.525078 2.713774 13 C 5.605595 5.504558 6.581923 3.520245 3.856169 14 H 6.581923 6.437208 7.583419 4.394497 4.557134 15 H 5.504558 5.300711 6.437208 3.804547 4.389445 16 H 5.345804 5.530153 6.289909 2.874618 2.632721 6 7 8 9 10 6 H 0.000000 7 C 2.163220 0.000000 8 H 2.478919 1.083997 0.000000 9 H 3.049353 1.086366 1.750714 0.000000 10 C 2.145229 2.525078 2.767086 2.713774 0.000000 11 H 3.077555 2.874618 3.229939 2.632721 1.077308 12 C 2.767086 1.506394 2.145229 2.134303 3.855252 13 C 3.431784 2.503077 2.647790 3.232993 4.830893 14 H 4.242253 3.485533 3.718986 4.138544 5.785534 15 H 3.592604 2.765832 2.465950 3.563971 4.932545 16 H 3.229939 2.196010 3.077555 2.512032 4.238302 11 12 13 14 15 11 H 0.000000 12 C 4.238302 0.000000 13 C 5.345804 1.316501 0.000000 14 H 6.289909 2.094766 1.073617 0.000000 15 H 5.530153 2.095454 1.075233 1.820987 0.000000 16 H 4.485665 1.077308 2.073922 2.421694 3.045271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.802755 0.624097 0.015368 2 1 0 2.602341 1.545014 -0.502198 3 1 0 3.758654 0.557403 0.499580 4 6 0 0.549507 -0.307934 -0.549948 5 1 0 0.400597 -1.171191 -1.192447 6 1 0 0.431520 0.578984 -1.161917 7 6 0 -0.549507 -0.307935 0.549948 8 1 0 -0.431520 0.578983 1.161917 9 1 0 -0.400597 -1.171192 1.192446 10 6 0 1.926744 -0.357705 0.058299 11 1 0 2.162143 -1.260954 0.596185 12 6 0 -1.926744 -0.357705 -0.058299 13 6 0 -2.802755 0.624097 -0.015367 14 1 0 -3.758654 0.557404 -0.499580 15 1 0 -2.602341 1.545013 0.502199 16 1 0 -2.162143 -1.260953 -0.596186 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994492 1.4366220 1.3887623 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 213.5415081647 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app2_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003070 0.000000 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=4722403. 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) = -231.692481295 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000665414 -0.000275156 0.000353591 2 1 0.000877421 0.000171077 -0.000169283 3 1 0.000545689 0.000076927 -0.000931220 4 6 0.001758937 -0.000876004 0.000162690 5 1 0.000281001 0.000068234 -0.000224599 6 1 -0.000590814 0.000415995 -0.000170813 7 6 -0.001398873 0.001199486 -0.000701514 8 1 0.000609856 -0.000398890 0.000142319 9 1 0.000054300 0.000232994 -0.000277178 10 6 -0.001701383 0.001296699 0.001758473 11 1 -0.000290279 -0.000473349 -0.000392281 12 6 0.000135585 -0.002703388 0.000584687 13 6 -0.000047183 -0.000365043 0.000712773 14 1 0.000446948 0.000814836 -0.000554229 15 1 -0.000242578 0.000399260 -0.000780732 16 1 0.000226787 0.000416323 0.000487315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703388 RMS 0.000799634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168908 RMS 0.000477041 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.40D-04 DEPred=-9.51D-04 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3049D+00 Trust test= 7.78D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00237 0.00242 0.01265 0.01586 Eigenvalues --- 0.02681 0.02681 0.02694 0.03008 0.04106 Eigenvalues --- 0.04128 0.05380 0.05449 0.08920 0.09122 Eigenvalues --- 0.12600 0.12664 0.15803 0.15989 0.16000 Eigenvalues --- 0.16000 0.16013 0.16065 0.20548 0.21943 Eigenvalues --- 0.22003 0.22465 0.27565 0.28519 0.28986 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37279 0.37421 Eigenvalues --- 0.53930 0.63129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.46051561D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94978 0.05022 Iteration 1 RMS(Cart)= 0.04981703 RMS(Int)= 0.00116238 Iteration 2 RMS(Cart)= 0.00222026 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R2 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R3 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R4 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R5 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R6 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R7 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R8 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R9 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R10 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R11 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R12 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R13 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R14 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R15 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 A1 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A2 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A3 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A4 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A5 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A6 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A7 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A8 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A9 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A10 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A11 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A12 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A13 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A14 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A15 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A16 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A17 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A18 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A19 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A20 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A23 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D2 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 D3 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D4 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D5 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D6 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D7 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D8 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D9 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D10 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D11 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D12 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D13 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D14 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D15 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D16 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D17 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D18 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D19 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D20 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D21 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D22 0.15751 -0.00034 0.01030 -0.08929 -0.07900 0.07851 D23 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D24 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D25 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D26 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D27 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D28 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D29 -3.13076 -0.00042 -0.00130 -0.02330 -0.02457 3.12785 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.160250 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-1.581422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829023 -0.562194 -1.463204 2 1 0 -3.016071 -1.484168 -0.943826 3 1 0 -3.692893 -0.037761 -1.825296 4 6 0 -0.352002 -0.791379 -1.177515 5 1 0 0.306378 -0.985627 -2.020194 6 1 0 -0.590193 -1.744037 -0.719622 7 6 0 0.404552 0.088659 -0.143656 8 1 0 -0.236657 0.251291 0.714458 9 1 0 0.608604 1.057690 -0.591593 10 6 0 -1.608907 -0.110485 -1.657351 11 1 0 -1.460973 0.811668 -2.193765 12 6 0 1.697466 -0.559886 0.282293 13 6 0 1.970373 -0.959120 1.505629 14 1 0 2.907950 -1.417337 1.757419 15 1 0 1.271445 -0.833079 2.312097 16 1 0 2.428854 -0.692081 -0.497185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074605 0.000000 3 H 1.073505 1.824054 0.000000 4 C 2.503953 2.762577 3.485558 0.000000 5 H 3.212519 3.527858 4.114682 1.086878 0.000000 6 H 2.638565 2.450037 3.709534 1.083493 1.752288 7 C 3.552580 3.848989 4.430909 1.554254 2.164514 8 H 3.482002 3.672447 4.298776 2.163337 3.050111 9 H 3.898847 4.441100 4.607050 2.164514 2.511451 10 C 1.315453 2.091945 2.092007 1.507870 2.136784 11 H 2.071902 3.041635 2.416354 2.198258 2.526643 12 C 4.851378 4.957327 5.811241 2.526845 2.723569 13 C 5.657360 5.580334 6.634497 3.552580 3.898847 14 H 6.634497 6.511161 7.636113 4.430909 4.607050 15 H 5.580334 5.422891 6.511161 3.848989 4.441100 16 H 5.347461 5.520335 6.298239 2.864589 2.628808 6 7 8 9 10 6 H 0.000000 7 C 2.163337 0.000000 8 H 2.482520 1.083493 0.000000 9 H 3.050111 1.086878 1.752288 0.000000 10 C 2.141403 2.526845 2.763952 2.723569 0.000000 11 H 3.076196 2.864589 3.204799 2.628808 1.077028 12 C 2.763952 1.507870 2.141403 2.136784 3.859571 13 C 3.482002 2.503953 2.638565 3.212519 4.851378 14 H 4.298776 3.485558 3.709534 4.114682 5.811241 15 H 3.672447 2.762577 2.450037 3.527858 4.957327 16 H 3.204799 2.198258 3.076196 2.526643 4.241198 11 12 13 14 15 11 H 0.000000 12 C 4.241198 0.000000 13 C 5.347461 1.315453 0.000000 14 H 6.298239 2.092007 1.073505 0.000000 15 H 5.520335 2.091945 1.074605 1.824054 0.000000 16 H 4.502266 1.077028 2.071902 2.416354 3.041635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828680 0.610921 -0.001318 2 1 0 2.649851 1.502034 -0.574654 3 1 0 3.788572 0.536786 0.473574 4 6 0 0.561058 -0.305564 -0.537718 5 1 0 0.430812 -1.172998 -1.179511 6 1 0 0.455709 0.578936 -1.154580 7 6 0 -0.561058 -0.305564 0.537718 8 1 0 -0.455709 0.578936 1.154580 9 1 0 -0.430812 -1.172998 1.179511 10 6 0 1.927222 -0.341782 0.099427 11 1 0 2.148185 -1.226204 0.672980 12 6 0 -1.927222 -0.341782 -0.099427 13 6 0 -2.828680 0.610921 0.001318 14 1 0 -3.788573 0.536786 -0.473574 15 1 0 -2.649851 1.502034 0.574654 16 1 0 -2.148185 -1.226204 -0.672979 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403177 1.4171879 1.3751005 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 213.2787500216 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app2_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001162 0.000000 Ang= 0.13 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=4722403. 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) = -231.692562086 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000969723 -0.000737752 -0.000272667 2 1 0.000063551 0.000181759 0.000392146 3 1 0.000143205 0.000280136 0.000306564 4 6 0.000381332 0.000944691 0.001513472 5 1 -0.000211792 0.000273035 -0.000146059 6 1 -0.000135324 -0.000113290 -0.000068729 7 6 -0.000892828 -0.001404209 -0.000748046 8 1 0.000068971 0.000053680 0.000168023 9 1 0.000336382 -0.000161112 -0.000040380 10 6 0.000431938 -0.000404079 -0.001953467 11 1 0.000001614 0.000341742 0.000491470 12 6 0.001047001 0.001732733 -0.000259711 13 6 0.000364545 0.000194092 0.001178324 14 1 -0.000174791 -0.000308519 -0.000259307 15 1 -0.000241487 -0.000341620 -0.000125877 16 1 -0.000212593 -0.000531289 -0.000175758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953467 RMS 0.000644600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935559 RMS 0.000328100 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8020D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05701831D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775217 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025551 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R2 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R3 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R4 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R5 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R6 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R7 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R8 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R9 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R10 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R11 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R12 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R13 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R14 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R15 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 A1 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A2 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A3 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A4 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A5 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A6 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A7 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A8 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A9 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A10 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A11 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A12 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A13 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A14 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A15 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A16 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A17 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A18 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A19 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A20 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A23 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D2 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D3 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D4 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D5 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D6 1.13587 -0.00014 0.00425 -0.00772 -0.00346 1.13241 D7 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D8 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D9 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D10 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D11 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D12 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D13 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D14 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D15 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D16 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D17 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D18 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D19 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D20 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D21 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D22 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D23 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D24 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D25 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D26 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D27 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D28 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D29 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.068069 0.001800 NO RMS Displacement 0.017720 0.001200 NO Predicted change in Energy=-4.048297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826105 -0.562395 -1.451867 2 1 0 -3.009946 -1.470703 -0.907805 3 1 0 -3.691971 -0.038349 -1.809397 4 6 0 -0.346213 -0.790818 -1.181493 5 1 0 0.314602 -0.982694 -2.022682 6 1 0 -0.581573 -1.744075 -0.723217 7 6 0 0.404815 0.093536 -0.148736 8 1 0 -0.238374 0.257530 0.707724 9 1 0 0.607587 1.061231 -0.599890 10 6 0 -1.606182 -0.118049 -1.668253 11 1 0 -1.461577 0.797977 -2.215936 12 6 0 1.700792 -0.546885 0.284138 13 6 0 1.960422 -0.965237 1.504816 14 1 0 2.895463 -1.427139 1.758827 15 1 0 1.247684 -0.862388 2.302469 16 1 0 2.439479 -0.669388 -0.490009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073395 1.824737 0.000000 4 C 2.505024 2.762721 3.486341 0.000000 5 H 3.219708 3.540300 4.121881 1.086780 0.000000 6 H 2.639170 2.450673 3.709968 1.083564 1.752552 7 C 3.545031 3.831922 4.422538 1.553290 2.162887 8 H 3.468784 3.643945 4.283780 2.163285 3.049435 9 H 3.892591 4.426290 4.599802 2.162887 2.507550 10 C 1.316237 2.092488 2.092078 1.508998 2.136034 11 H 2.072764 3.042295 2.416479 2.199631 2.522488 12 C 4.848377 4.946234 5.807185 2.529389 2.726330 13 C 5.640488 5.548045 6.617604 3.545031 3.892591 14 H 6.617604 6.479713 7.619399 4.422538 4.599802 15 H 5.548045 5.366873 6.479713 3.831922 4.426290 16 H 5.353783 5.523848 6.303466 2.872799 2.638626 6 7 8 9 10 6 H 0.000000 7 C 2.163285 0.000000 8 H 2.484311 1.083564 0.000000 9 H 3.049435 1.086780 1.752552 0.000000 10 C 2.141699 2.529389 2.767169 2.726330 0.000000 11 H 3.076466 2.872799 3.214980 2.638626 1.077019 12 C 2.767169 1.508998 2.141699 2.136034 3.864171 13 C 3.468784 2.505024 2.639170 3.219708 4.848377 14 H 4.283780 3.486341 3.709968 4.121881 5.807185 15 H 3.643945 2.762721 2.450673 3.540300 4.946234 16 H 3.214980 2.199631 3.076466 2.522488 4.249660 11 12 13 14 15 11 H 0.000000 12 C 4.249660 0.000000 13 C 5.353783 1.316237 0.000000 14 H 6.303466 2.092078 1.073395 0.000000 15 H 5.523848 2.092488 1.074627 1.824737 0.000000 16 H 4.511122 1.077019 2.072764 2.416479 3.042295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820243 0.619103 0.002464 2 1 0 2.626670 1.520881 -0.549033 3 1 0 3.779442 0.549527 0.479194 4 6 0 0.558234 -0.310543 -0.539956 5 1 0 0.425262 -1.179137 -1.179451 6 1 0 0.450196 0.573102 -1.157702 7 6 0 -0.558234 -0.310543 0.539956 8 1 0 -0.450196 0.573102 1.157702 9 1 0 -0.425262 -1.179137 1.179451 10 6 0 1.930101 -0.346760 0.087534 11 1 0 2.159409 -1.235174 0.651545 12 6 0 -1.930101 -0.346760 -0.087534 13 6 0 -2.820243 0.619103 -0.002464 14 1 0 -3.779442 0.549527 -0.479194 15 1 0 -2.626670 1.520881 0.549033 16 1 0 -2.159409 -1.235174 -0.651545 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826413 1.4225603 1.3775742 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 213.2732100053 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app2_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000383 0.000000 Ang= -0.04 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=4722403. 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) = -231.692600901 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000138975 0.000064145 0.000199529 2 1 0.000031570 -0.000049271 -0.000113530 3 1 0.000035362 0.000022737 -0.000013921 4 6 0.000127305 0.000210034 0.000425046 5 1 -0.000082109 -0.000014497 -0.000103320 6 1 -0.000035360 -0.000050704 -0.000042924 7 6 -0.000285503 -0.000352155 -0.000188302 8 1 0.000027118 0.000043300 0.000055258 9 1 0.000111509 0.000040910 0.000059323 10 6 -0.000014444 -0.000098986 -0.000129597 11 1 0.000020447 -0.000001495 -0.000023900 12 6 0.000059207 0.000139199 0.000062609 13 6 -0.000189383 -0.000109427 -0.000124092 14 1 0.000002507 0.000011285 -0.000042751 15 1 0.000046126 0.000119069 -0.000002744 16 1 0.000006672 0.000025857 -0.000016685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425046 RMS 0.000124763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285119 RMS 0.000075770 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-4.05D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3441D-01 Trust test= 9.59D-01 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00246 0.01260 0.01758 Eigenvalues --- 0.02681 0.02681 0.02837 0.03870 0.04089 Eigenvalues --- 0.04286 0.05371 0.05418 0.08624 0.08962 Eigenvalues --- 0.12623 0.12652 0.14895 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20454 0.21956 Eigenvalues --- 0.22000 0.22765 0.27654 0.28519 0.29309 Eigenvalues --- 0.37084 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37383 Eigenvalues --- 0.53930 0.64514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.89242910D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268085 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R2 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R3 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R4 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R5 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R6 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R7 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R8 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R9 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R10 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R11 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R12 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R13 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R14 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R15 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 A1 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A2 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A3 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A4 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A5 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A6 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A7 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A8 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A9 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A10 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A11 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A12 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A13 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A14 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A15 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A16 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A17 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A18 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A19 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A20 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A23 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D2 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D3 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D4 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D5 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D6 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D7 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D8 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 D9 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D10 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D11 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D12 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D13 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D14 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D15 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D16 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D17 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D18 -2.00704 0.00000 -0.00120 -0.00039 -0.00158 -2.00863 D19 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D20 -2.00704 0.00000 -0.00120 -0.00039 -0.00158 -2.00863 D21 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D22 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D23 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D24 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D25 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D26 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D27 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D28 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D29 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.010081 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826013 -0.561929 -1.453473 2 1 0 -3.010617 -1.472270 -0.913140 3 1 0 -3.691073 -0.036956 -1.811520 4 6 0 -0.347172 -0.791535 -1.179757 5 1 0 0.313344 -0.984006 -2.021095 6 1 0 -0.583914 -1.744730 -0.721963 7 6 0 0.403697 0.092387 -0.147364 8 1 0 -0.238410 0.256052 0.710024 9 1 0 0.606467 1.060407 -0.597918 10 6 0 -1.605783 -0.117792 -1.667969 11 1 0 -1.459933 0.799193 -2.213752 12 6 0 1.700494 -0.547050 0.283703 13 6 0 1.961771 -0.964409 1.504266 14 1 0 2.897198 -1.426166 1.757010 15 1 0 1.251274 -0.858199 2.303436 16 1 0 2.437572 -0.670841 -0.491800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 2.504454 2.761960 3.485712 0.000000 5 H 3.218059 3.537610 4.120216 1.086820 0.000000 6 H 2.638397 2.449423 3.709187 1.083606 1.752574 7 C 3.544726 3.833029 4.421911 1.552727 2.162789 8 H 3.470664 3.647861 4.285432 2.163456 3.049785 9 H 3.891769 4.426863 4.598466 2.162789 2.508182 10 C 1.316141 2.092352 2.091788 1.508768 2.134964 11 H 2.072884 3.042327 2.416386 2.199500 2.522187 12 C 4.848430 4.948033 5.806820 2.528720 2.725291 13 C 5.642082 5.552154 6.618856 3.544726 3.891769 14 H 6.618856 6.483371 7.620343 4.421911 4.598466 15 H 5.552154 5.374678 6.483371 3.833029 4.426863 16 H 5.351823 5.522914 6.301092 2.871002 2.636126 6 7 8 9 10 6 H 0.000000 7 C 2.163456 0.000000 8 H 2.484570 1.083606 0.000000 9 H 3.049785 1.086820 1.752574 0.000000 10 C 2.141511 2.528720 2.768451 2.725291 0.000000 11 H 3.076425 2.871002 3.214901 2.636126 1.077039 12 C 2.768451 1.508768 2.141511 2.134964 3.863256 13 C 3.470664 2.504454 2.638397 3.218059 4.848430 14 H 4.285432 3.485712 3.709187 4.120216 5.806820 15 H 3.647861 2.761960 2.449423 3.537610 4.948033 16 H 3.214901 2.199500 3.076425 2.522187 4.247111 11 12 13 14 15 11 H 0.000000 12 C 4.247111 0.000000 13 C 5.351823 1.316141 0.000000 14 H 6.301092 2.091788 1.073370 0.000000 15 H 5.522914 2.092352 1.074597 1.824893 0.000000 16 H 4.507401 1.077039 2.072884 2.416386 3.042327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821040 0.617537 0.002496 2 1 0 2.629985 1.517829 -0.552240 3 1 0 3.779842 0.546762 0.479793 4 6 0 0.558143 -0.308571 -0.539644 5 1 0 0.425529 -1.176863 -1.179690 6 1 0 0.451600 0.575374 -1.157294 7 6 0 -0.558143 -0.308571 0.539644 8 1 0 -0.451600 0.575374 1.157294 9 1 0 -0.425529 -1.176863 1.179690 10 6 0 1.929622 -0.346979 0.088011 11 1 0 2.156885 -1.235026 0.653463 12 6 0 -1.929622 -0.346979 -0.088011 13 6 0 -2.821040 0.617537 -0.002496 14 1 0 -3.779842 0.546762 -0.479793 15 1 0 -2.629985 1.517829 0.552240 16 1 0 -2.156885 -1.235026 -0.653463 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 1.4222006 1.3776492 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 213.2974694844 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app2_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692602200 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000032286 -0.000023157 -0.000102013 2 1 -0.000000628 0.000029342 0.000030943 3 1 -0.000018148 0.000003915 0.000014388 4 6 0.000072332 0.000099642 0.000059633 5 1 0.000039279 -0.000039281 -0.000011897 6 1 0.000008710 -0.000003960 -0.000008601 7 6 -0.000036445 -0.000067403 -0.000113336 8 1 0.000000198 0.000011963 -0.000004730 9 1 -0.000028508 0.000048958 -0.000004223 10 6 -0.000081733 0.000013224 0.000098377 11 1 0.000005536 -0.000010944 -0.000001026 12 6 -0.000025555 -0.000109609 0.000062178 13 6 0.000048840 0.000096038 -0.000019394 14 1 0.000000275 -0.000019971 0.000012359 15 1 -0.000009540 -0.000038475 -0.000015726 16 1 -0.000006900 0.000009719 0.000003068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113336 RMS 0.000047059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120085 RMS 0.000024459 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.30D-06 DEPred=-1.72D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4996D-02 Trust test= 7.56D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00246 0.01260 0.01919 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04220 Eigenvalues --- 0.04418 0.05368 0.05516 0.08430 0.08965 Eigenvalues --- 0.12623 0.12717 0.14876 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20672 0.21955 Eigenvalues --- 0.22000 0.22688 0.27163 0.28519 0.29003 Eigenvalues --- 0.37035 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37277 0.37508 Eigenvalues --- 0.53930 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00518423D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042466 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R2 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R3 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R4 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R5 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R6 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R7 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R8 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R9 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R10 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R11 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R12 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R13 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R14 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R15 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 A1 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A2 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A3 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A4 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A5 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A6 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A7 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A8 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A9 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A10 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A11 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A12 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A13 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A14 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A15 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A16 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A17 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A18 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A19 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A20 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A23 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D2 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D3 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D4 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D5 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D6 1.13308 0.00003 -0.00022 0.00016 -0.00007 1.13302 D7 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D8 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D9 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D10 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D11 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D12 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D13 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D14 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D15 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D16 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D17 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D18 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D19 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D20 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D21 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D22 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D23 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D24 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D25 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D26 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D27 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D28 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D29 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688911D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0868 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5527 -DE/DX = -0.0001 ! ! R7 R(4,10) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R11 R(10,11) 1.077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,16) 1.077 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3343 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.809 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8563 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.7007 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7614 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.6073 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.9966 -DE/DX = 0.0 ! ! A8 A(6,4,10) 110.32 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.367 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.9966 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7614 -DE/DX = 0.0 ! ! A12 A(4,7,12) 111.367 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.7007 -DE/DX = 0.0 ! ! A14 A(8,7,12) 110.32 -DE/DX = 0.0 ! ! A15 A(9,7,12) 109.6073 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.7489 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.6988 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5438 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7489 -DE/DX = 0.0 ! ! A20 A(7,12,16) 115.5438 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8563 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.809 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -1.0947 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) -179.9876 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 179.1325 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 0.2396 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -177.915 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 64.9209 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -55.9732 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -60.7509 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.915 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 61.1909 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 61.1909 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -55.9732 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) -176.8672 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) 124.5169 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -56.549 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 6.0863 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -174.9796 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) -115.0858 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 63.8484 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) -115.0858 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) 63.8484 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 6.0863 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -174.9796 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) 124.5169 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) -56.549 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) 179.1325 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) -1.0947 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.2396 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826013 -0.561929 -1.453473 2 1 0 -3.010617 -1.472270 -0.913140 3 1 0 -3.691073 -0.036956 -1.811520 4 6 0 -0.347172 -0.791535 -1.179757 5 1 0 0.313344 -0.984006 -2.021095 6 1 0 -0.583914 -1.744730 -0.721963 7 6 0 0.403697 0.092387 -0.147364 8 1 0 -0.238410 0.256052 0.710024 9 1 0 0.606467 1.060407 -0.597918 10 6 0 -1.605783 -0.117792 -1.667969 11 1 0 -1.459933 0.799193 -2.213752 12 6 0 1.700494 -0.547050 0.283703 13 6 0 1.961771 -0.964409 1.504266 14 1 0 2.897198 -1.426166 1.757010 15 1 0 1.251274 -0.858199 2.303436 16 1 0 2.437572 -0.670841 -0.491800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 2.504454 2.761960 3.485712 0.000000 5 H 3.218059 3.537610 4.120216 1.086820 0.000000 6 H 2.638397 2.449423 3.709187 1.083606 1.752574 7 C 3.544726 3.833029 4.421911 1.552727 2.162789 8 H 3.470664 3.647861 4.285432 2.163456 3.049785 9 H 3.891769 4.426863 4.598466 2.162789 2.508182 10 C 1.316141 2.092352 2.091788 1.508768 2.134964 11 H 2.072884 3.042327 2.416386 2.199500 2.522187 12 C 4.848430 4.948033 5.806820 2.528720 2.725291 13 C 5.642082 5.552154 6.618856 3.544726 3.891769 14 H 6.618856 6.483371 7.620343 4.421911 4.598466 15 H 5.552154 5.374678 6.483371 3.833029 4.426863 16 H 5.351823 5.522914 6.301092 2.871002 2.636126 6 7 8 9 10 6 H 0.000000 7 C 2.163456 0.000000 8 H 2.484570 1.083606 0.000000 9 H 3.049785 1.086820 1.752574 0.000000 10 C 2.141511 2.528720 2.768451 2.725291 0.000000 11 H 3.076425 2.871002 3.214901 2.636126 1.077039 12 C 2.768451 1.508768 2.141511 2.134964 3.863256 13 C 3.470664 2.504454 2.638397 3.218059 4.848430 14 H 4.285432 3.485712 3.709187 4.120216 5.806820 15 H 3.647861 2.761960 2.449423 3.537610 4.948033 16 H 3.214901 2.199500 3.076425 2.522187 4.247111 11 12 13 14 15 11 H 0.000000 12 C 4.247111 0.000000 13 C 5.351823 1.316141 0.000000 14 H 6.301092 2.091788 1.073370 0.000000 15 H 5.522914 2.092352 1.074597 1.824893 0.000000 16 H 4.507401 1.077039 2.072884 2.416386 3.042327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821040 0.617537 0.002496 2 1 0 2.629985 1.517829 -0.552240 3 1 0 3.779842 0.546762 0.479793 4 6 0 0.558143 -0.308571 -0.539644 5 1 0 0.425529 -1.176863 -1.179690 6 1 0 0.451600 0.575374 -1.157294 7 6 0 -0.558143 -0.308571 0.539644 8 1 0 -0.451600 0.575374 1.157294 9 1 0 -0.425529 -1.176863 1.179690 10 6 0 1.929622 -0.346979 0.088011 11 1 0 2.156885 -1.235026 0.653463 12 6 0 -1.929622 -0.346979 -0.088011 13 6 0 -2.821040 0.617537 -0.002496 14 1 0 -3.779842 0.546762 -0.479793 15 1 0 -2.629985 1.517829 0.552240 16 1 0 -2.156885 -1.235026 -0.653463 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 1.4222006 1.3776492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194416 0.399771 0.396083 -0.079812 0.000972 0.001733 2 H 0.399771 0.468190 -0.021610 -0.001869 0.000058 0.002199 3 H 0.396083 -0.021610 0.466471 0.002632 -0.000062 0.000057 4 C -0.079812 -0.001869 0.002632 5.464790 0.385486 0.389217 5 H 0.000972 0.000058 -0.000062 0.385486 0.512178 -0.022494 6 H 0.001733 0.002199 0.000057 0.389217 -0.022494 0.487981 7 C 0.000816 0.000054 -0.000068 0.233800 -0.050081 -0.042642 8 H 0.000845 0.000054 -0.000009 -0.042642 0.003072 -0.001118 9 H 0.000193 0.000004 0.000000 -0.050081 -0.000959 0.003072 10 C 0.545254 -0.054727 -0.051333 0.272528 -0.048143 -0.047366 11 H -0.040744 0.002313 -0.002132 -0.040283 -0.000489 0.002133 12 C -0.000035 -0.000002 0.000001 -0.081837 0.000341 0.000416 13 C 0.000000 0.000000 0.000000 0.000816 0.000193 0.000845 14 H 0.000000 0.000000 0.000000 -0.000068 0.000000 -0.000009 15 H 0.000000 0.000000 0.000000 0.000054 0.000004 0.000054 16 H 0.000000 0.000000 0.000000 -0.000070 0.001576 0.000190 7 8 9 10 11 12 1 C 0.000816 0.000845 0.000193 0.545254 -0.040744 -0.000035 2 H 0.000054 0.000054 0.000004 -0.054727 0.002313 -0.000002 3 H -0.000068 -0.000009 0.000000 -0.051333 -0.002132 0.000001 4 C 0.233800 -0.042642 -0.050081 0.272528 -0.040283 -0.081837 5 H -0.050081 0.003072 -0.000959 -0.048143 -0.000489 0.000341 6 H -0.042642 -0.001118 0.003072 -0.047366 0.002133 0.000416 7 C 5.464790 0.389217 0.385486 -0.081837 -0.000070 0.272528 8 H 0.389217 0.487981 -0.022494 0.000416 0.000190 -0.047366 9 H 0.385486 -0.022494 0.512178 0.000341 0.001576 -0.048143 10 C -0.081837 0.000416 0.000341 5.269596 0.397897 0.004569 11 H -0.000070 0.000190 0.001576 0.397897 0.460041 -0.000063 12 C 0.272528 -0.047366 -0.048143 0.004569 -0.000063 5.269596 13 C -0.079812 0.001733 0.000972 -0.000035 0.000000 0.545254 14 H 0.002632 0.000057 -0.000062 0.000001 0.000000 -0.051333 15 H -0.001869 0.002199 0.000058 -0.000002 0.000000 -0.054727 16 H -0.040283 0.002133 -0.000489 -0.000063 0.000002 0.397897 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000816 -0.000068 0.000054 -0.000070 5 H 0.000193 0.000000 0.000004 0.001576 6 H 0.000845 -0.000009 0.000054 0.000190 7 C -0.079812 0.002632 -0.001869 -0.040283 8 H 0.001733 0.000057 0.002199 0.002133 9 H 0.000972 -0.000062 0.000058 -0.000489 10 C -0.000035 0.000001 -0.000002 -0.000063 11 H 0.000000 0.000000 0.000000 0.000002 12 C 0.545254 -0.051333 -0.054727 0.397897 13 C 5.194416 0.396083 0.399771 -0.040744 14 H 0.396083 0.466471 -0.021610 -0.002132 15 H 0.399771 -0.021610 0.468190 0.002313 16 H -0.040744 -0.002132 0.002313 0.460041 Mulliken charges: 1 1 C -0.419491 2 H 0.205564 3 H 0.209971 4 C -0.452661 5 H 0.218351 6 H 0.225730 7 C -0.452661 8 H 0.225730 9 H 0.218351 10 C -0.207093 11 H 0.219629 12 C -0.207093 13 C -0.419491 14 H 0.209971 15 H 0.205564 16 H 0.219629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003956 4 C -0.008580 7 C -0.008580 10 C 0.012536 12 C 0.012536 13 C -0.003956 Electronic spatial extent (au): = 894.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2027 Z= 0.0000 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1938 YY= -37.1284 ZZ= -40.7065 XY= 0.0000 XZ= 1.8683 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1842 YY= 1.8812 ZZ= -1.6969 XY= 0.0000 XZ= 1.8683 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0850 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.7983 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7217 YYZ= 0.0000 XYZ= -5.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2037 YYYY= -120.6590 ZZZZ= -94.9234 XXXY= 0.0000 XXXZ= 41.5692 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2314 ZZZY= 0.0000 XXYY= -185.2246 XXZZ= -198.6905 YYZZ= -33.6515 XXYZ= 0.0000 YYXZ= -1.9408 ZZXY= 0.0000 N-N= 2.132974694844D+02 E-N=-9.647756501298D+02 KE= 2.312827645289D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\03-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, -2.8260130838,-0.5619286294,-1.4534733774\H,-3.0106172292,-1.472269612 5,-0.9131400288\H,-3.6910732305,-0.0369556674,-1.8115204063\C,-0.34717 22873,-0.7915353975,-1.1797568819\H,0.3133439633,-0.9840055286,-2.0210 953238\H,-0.5839135275,-1.7447301685,-0.7219632024\C,0.4036974739,0.09 238742,-0.1473638136\H,-0.2384095166,0.2560517325,0.7100242809\H,0.606 4669627,1.060407141,-0.5979181353\C,-1.6057826079,-0.1177921646,-1.667 9686768\H,-1.4599334941,0.799192963,-2.21375169\C,1.700494038,-0.54705 04581,0.2837029005\C,1.9617707142,-0.9644088646,1.5042660105\H,2.89719 78014,-1.4261663187,1.7570100733\H,1.2512738695,-0.8581993443,2.303436 3899\H,2.4375721135,-0.6708407122,-0.4917999489\\Version=EM64M-G09RevD .01\State=1-A\HF=-231.6926022\RMSD=3.366e-09\RMSF=4.706e-05\Dipole=0.0 396496,0.03562,-0.0593349\Quadrupole=0.6338275,-0.5506558,-0.0831717,- 0.5456642,-0.8386168,-1.5348064\PG=C01 [X(C6H10)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 12:59:14 2014.