Entering Link 1 = C:\G09W\l1.exe PID= 2576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_app3\1_5_HEXADIENE_APP3 _DFT_6_31G_OPT.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- 1-5 hexadiene DFT app3 6-31G optimisation ----------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.61149 -0.47117 -0.0003 H 2.19998 -1.46158 -0.00052 H 3.68301 -0.40767 -0.00043 C 0.35269 0.68152 0.00024 C -0.35269 -0.68152 0.00028 H 0.03687 1.24822 0.87212 H 0.03662 1.2483 -0.87148 H -0.03658 -1.24835 -0.8714 H -0.03691 -1.24816 0.8722 C -1.86523 -0.61342 0.00005 C -2.61149 0.47117 -0.0003 H -2.34915 -1.5753 0.00008 H -2.19998 1.46158 -0.00041 H -3.68301 0.40767 -0.00046 C 1.86523 0.61342 0.00006 H 2.34916 1.5753 0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.5347 estimate D2E/DX2 ! ! R5 R(4,6) 1.0868 estimate D2E/DX2 ! ! R6 R(4,7) 1.0868 estimate D2E/DX2 ! ! R7 R(4,15) 1.5141 estimate D2E/DX2 ! ! R8 R(5,8) 1.0868 estimate D2E/DX2 ! ! R9 R(5,9) 1.0868 estimate D2E/DX2 ! ! R10 R(5,10) 1.5141 estimate D2E/DX2 ! ! R11 R(10,11) 1.3165 estimate D2E/DX2 ! ! R12 R(10,12) 1.0768 estimate D2E/DX2 ! ! R13 R(11,13) 1.0725 estimate D2E/DX2 ! ! R14 R(11,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9544 estimate D2E/DX2 ! ! A2 A(2,1,15) 122.9075 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.1381 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.2405 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.2402 estimate D2E/DX2 ! ! A6 A(5,4,15) 114.7843 estimate D2E/DX2 ! ! A7 A(6,4,7) 106.6811 estimate D2E/DX2 ! ! A8 A(6,4,15) 108.292 estimate D2E/DX2 ! ! A9 A(7,4,15) 108.2947 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.2399 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.2409 estimate D2E/DX2 ! ! A12 A(4,5,10) 114.7843 estimate D2E/DX2 ! ! A13 A(8,5,9) 106.6811 estimate D2E/DX2 ! ! A14 A(8,5,10) 108.2955 estimate D2E/DX2 ! ! A15 A(9,5,10) 108.2912 estimate D2E/DX2 ! ! A16 A(5,10,11) 127.1075 estimate D2E/DX2 ! ! A17 A(5,10,12) 114.1292 estimate D2E/DX2 ! ! A18 A(11,10,12) 118.7633 estimate D2E/DX2 ! ! A19 A(10,11,13) 122.9074 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.1382 estimate D2E/DX2 ! ! A21 A(13,11,14) 115.9544 estimate D2E/DX2 ! ! A22 A(1,15,4) 127.1074 estimate D2E/DX2 ! ! A23 A(1,15,16) 118.7632 estimate D2E/DX2 ! ! A24 A(4,15,16) 114.1293 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 0.0006 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.991 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.998 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0064 estimate D2E/DX2 ! ! D5 D(6,4,5,8) -179.9791 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -63.6304 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 58.1928 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 63.6723 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -179.979 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -58.1558 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -58.155 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 58.1936 estimate D2E/DX2 ! ! D13 D(15,4,5,10) -179.9831 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 0.0129 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -179.9952 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 122.351 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -57.6571 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -122.3269 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 57.665 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 0.0076 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 180.0 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -122.3324 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 57.66 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 122.3456 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -57.662 estimate D2E/DX2 ! ! D26 D(5,10,11,13) -0.0042 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 179.9983 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9963 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0062 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.611487 -0.471171 -0.000300 2 1 0 2.199976 -1.461580 -0.000523 3 1 0 3.683009 -0.407667 -0.000431 4 6 0 0.352690 0.681516 0.000243 5 6 0 -0.352690 -0.681517 0.000277 6 1 0 0.036868 1.248217 0.872115 7 1 0 0.036616 1.248297 -0.871483 8 1 0 -0.036579 -1.248354 -0.871398 9 1 0 -0.036906 -1.248163 0.872200 10 6 0 -1.865234 -0.613424 0.000052 11 6 0 -2.611487 0.471171 -0.000303 12 1 0 -2.349154 -1.575304 0.000078 13 1 0 -2.199975 1.461580 -0.000410 14 1 0 -3.683009 0.407668 -0.000464 15 6 0 1.865234 0.613424 0.000063 16 1 0 2.349155 1.575304 0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072498 0.000000 3 H 1.073402 1.819373 0.000000 4 C 2.535912 2.829369 3.503904 0.000000 5 C 2.971631 2.669195 4.044980 1.534738 0.000000 6 H 3.216530 3.575407 4.098491 1.086763 2.153075 7 H 3.216441 3.575211 4.098430 1.086761 2.153069 8 H 2.893973 2.409578 3.911607 2.153064 1.086760 9 H 2.894643 2.410567 3.912248 2.153080 1.086764 10 C 4.478981 4.152746 5.552057 2.568279 1.514076 11 C 5.307303 5.185142 6.355552 2.971631 2.535913 12 H 5.082034 4.550551 6.144133 3.520397 2.187401 13 H 5.185142 5.282465 6.172810 2.669194 2.829369 14 H 6.355552 6.172811 7.411005 4.044980 3.503905 15 C 1.316526 2.101831 2.084930 1.514076 2.568279 16 H 2.063220 3.040546 2.389841 2.187402 3.520399 6 7 8 9 10 6 H 0.000000 7 H 1.743598 0.000000 8 H 3.045997 2.497724 0.000000 9 H 2.497470 3.046005 1.743598 0.000000 10 C 2.800749 2.800466 2.122861 2.122809 0.000000 11 C 2.894598 2.894016 3.216477 3.216495 1.316526 12 H 3.798134 3.797926 2.492864 2.492811 1.076751 13 H 2.410454 2.409688 3.575282 3.575335 2.101831 14 H 3.912212 3.911642 4.098461 4.098461 2.084930 15 C 2.122819 2.122852 2.800456 2.800762 3.927028 16 H 2.492795 2.492883 3.797936 3.798127 4.748853 11 12 13 14 15 11 C 0.000000 12 H 2.063220 0.000000 13 H 1.072498 3.040546 0.000000 14 H 1.073402 2.389843 1.819374 0.000000 15 C 4.478981 4.748852 4.152745 5.552057 0.000000 16 H 5.082035 5.656893 4.550551 6.144134 1.076751 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 -2.611487 0.471171 -0.000300 2 1 0 -2.199976 1.461580 -0.000523 3 1 0 -3.683009 0.407667 -0.000431 4 6 0 -0.352690 -0.681516 0.000243 5 6 0 0.352690 0.681517 0.000277 6 1 0 -0.036868 -1.248217 0.872115 7 1 0 -0.036616 -1.248297 -0.871483 8 1 0 0.036579 1.248354 -0.871398 9 1 0 0.036906 1.248163 0.872200 10 6 0 1.865234 0.613424 0.000052 11 6 0 2.611487 -0.471171 -0.000303 12 1 0 2.349154 1.575304 0.000078 13 1 0 2.199975 -1.461580 -0.000410 14 1 0 3.683009 -0.407668 -0.000464 15 6 0 -1.865234 -0.613424 0.000063 16 1 0 -2.349155 -1.575304 0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616355 1.6764198 1.4872111 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1861725257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607511559 A.U. after 12 cycles Convg = 0.5343D-08 -V/T = 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18381 -10.18360 -10.18307 -10.18306 -10.16847 Alpha occ. eigenvalues -- -10.16847 -0.81161 -0.76839 -0.70727 -0.64998 Alpha occ. eigenvalues -- -0.56089 -0.52637 -0.47955 -0.45765 -0.45055 Alpha occ. eigenvalues -- -0.41423 -0.40568 -0.36792 -0.35221 -0.34359 Alpha occ. eigenvalues -- -0.32086 -0.25832 -0.25018 Alpha virt. eigenvalues -- 0.03085 0.03400 0.10790 0.11539 0.13780 Alpha virt. eigenvalues -- 0.14668 0.15937 0.16542 0.18581 0.19964 Alpha virt. eigenvalues -- 0.20555 0.21958 0.22359 0.30700 0.30905 Alpha virt. eigenvalues -- 0.36893 0.39336 0.48198 0.52698 0.53468 Alpha virt. eigenvalues -- 0.55368 0.56599 0.60837 0.63155 0.64215 Alpha virt. eigenvalues -- 0.66227 0.66932 0.67191 0.68369 0.70175 Alpha virt. eigenvalues -- 0.76321 0.76506 0.81537 0.86280 0.86792 Alpha virt. eigenvalues -- 0.87681 0.89784 0.90689 0.94070 0.94362 Alpha virt. eigenvalues -- 0.94789 0.99339 1.00866 1.06562 1.06608 Alpha virt. eigenvalues -- 1.13834 1.13901 1.21515 1.21692 1.33316 Alpha virt. eigenvalues -- 1.37876 1.48636 1.51289 1.62873 1.66047 Alpha virt. eigenvalues -- 1.70562 1.78779 1.80115 1.88615 1.90792 Alpha virt. eigenvalues -- 1.91805 1.98459 1.99924 2.01505 2.06490 Alpha virt. eigenvalues -- 2.12554 2.14720 2.18217 2.26862 2.31353 Alpha virt. eigenvalues -- 2.35265 2.37678 2.46982 2.48816 2.51222 Alpha virt. eigenvalues -- 2.52556 2.58801 2.76828 2.87229 2.89527 Alpha virt. eigenvalues -- 2.99144 4.11527 4.12786 4.21546 4.24537 Alpha virt. eigenvalues -- 4.37780 4.57597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993811 0.369543 0.365797 -0.044094 -0.008757 0.000495 2 H 0.369543 0.573602 -0.046599 -0.016079 0.006670 0.000208 3 H 0.365797 -0.046599 0.573283 0.005996 -0.000043 -0.000159 4 C -0.044094 -0.016079 0.005996 5.017700 0.384159 0.367355 5 C -0.008757 0.006670 -0.000043 0.384159 5.017700 -0.036576 6 H 0.000495 0.000208 -0.000159 0.367355 -0.036576 0.593512 7 H 0.000492 0.000208 -0.000159 0.367353 -0.036585 -0.042742 8 H 0.002083 0.001695 -0.000028 -0.036586 0.367354 0.006282 9 H 0.002082 0.001690 -0.000028 -0.036576 0.367354 -0.007062 10 C 0.000554 -0.000062 -0.000005 -0.038051 0.385757 -0.002449 11 C -0.000020 0.000004 0.000000 -0.008757 -0.044094 0.002082 12 H 0.000001 0.000015 0.000000 0.004147 -0.053059 0.000003 13 H 0.000004 0.000000 0.000000 0.006670 -0.016079 0.001690 14 H 0.000000 0.000000 0.000000 -0.000043 0.005996 -0.000028 15 C 0.704272 -0.034410 -0.023767 0.385757 -0.038051 -0.034995 16 H -0.050051 0.006678 -0.009802 -0.053058 0.004147 -0.001072 7 8 9 10 11 12 1 C 0.000492 0.002083 0.002082 0.000554 -0.000020 0.000001 2 H 0.000208 0.001695 0.001690 -0.000062 0.000004 0.000015 3 H -0.000159 -0.000028 -0.000028 -0.000005 0.000000 0.000000 4 C 0.367353 -0.036586 -0.036576 -0.038051 -0.008757 0.004147 5 C -0.036585 0.367354 0.367354 0.385757 -0.044094 -0.053059 6 H -0.042742 0.006282 -0.007062 -0.002449 0.002082 0.000003 7 H 0.593503 -0.007057 0.006282 -0.002452 0.002083 0.000003 8 H -0.007057 0.593505 -0.042742 -0.034988 0.000493 -0.001071 9 H 0.006282 -0.042742 0.593510 -0.034996 0.000494 -0.001071 10 C -0.002452 -0.034988 -0.034996 4.770069 0.704272 0.367145 11 C 0.002083 0.000493 0.000494 0.704272 4.993812 -0.050051 12 H 0.000003 -0.001071 -0.001071 0.367145 -0.050051 0.614385 13 H 0.001694 0.000208 0.000208 -0.034410 0.369543 0.006678 14 H -0.000028 -0.000159 -0.000159 -0.023767 0.365797 -0.009802 15 C -0.034988 -0.002453 -0.002448 0.003472 0.000554 -0.000126 16 H -0.001070 0.000003 0.000003 -0.000126 0.000001 0.000002 13 14 15 16 1 C 0.000004 0.000000 0.704272 -0.050051 2 H 0.000000 0.000000 -0.034410 0.006678 3 H 0.000000 0.000000 -0.023767 -0.009802 4 C 0.006670 -0.000043 0.385757 -0.053058 5 C -0.016079 0.005996 -0.038051 0.004147 6 H 0.001690 -0.000028 -0.034995 -0.001072 7 H 0.001694 -0.000028 -0.034988 -0.001070 8 H 0.000208 -0.000159 -0.002453 0.000003 9 H 0.000208 -0.000159 -0.002448 0.000003 10 C -0.034410 -0.023767 0.003472 -0.000126 11 C 0.369543 0.365797 0.000554 0.000001 12 H 0.006678 -0.009802 -0.000126 0.000002 13 H 0.573602 -0.046599 -0.000062 0.000015 14 H -0.046599 0.573283 -0.000005 0.000000 15 C -0.000062 -0.000005 4.770069 0.367145 16 H 0.000015 0.000000 0.367145 0.614385 Mulliken atomic charges: 1 1 C -0.336213 2 H 0.136837 3 H 0.135513 4 C -0.305893 5 C -0.305893 6 H 0.153457 7 H 0.153462 8 H 0.153460 9 H 0.153459 10 C -0.059961 11 C -0.336213 12 H 0.122799 13 H 0.136837 14 H 0.135513 15 C -0.059961 16 H 0.122799 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063862 4 C 0.001025 5 C 0.001025 10 C 0.062838 11 C -0.063863 15 C 0.062837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.0599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9528 YY= -35.5225 ZZ= -40.4310 XY= 0.4588 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0160 YY= 2.4462 ZZ= -2.4622 XY= 0.4588 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0026 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0041 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0007 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.7938 YYYY= -168.3891 ZZZZ= -54.9007 XXXY= 1.8195 XXXZ= -0.0008 YYYX= 3.0056 YYYZ= -0.0006 ZZZX= 0.0002 ZZZY= 0.0001 XXYY= -169.3906 XXZZ= -176.8377 YYZZ= -37.6433 XXYZ= -0.0008 YYXZ= 0.0005 ZZXY= 0.5836 N-N= 2.171861725257D+02 E-N=-9.765583202799D+02 KE= 2.324890797660D+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 0.007337263 -0.008704100 -0.000003122 2 1 -0.004161921 -0.009380281 0.000002738 3 1 0.009836142 0.000470676 -0.000002191 4 6 0.008284552 -0.013936548 0.000005047 5 6 -0.008284493 0.013936560 0.000005529 6 1 -0.003076157 0.005688615 0.005605546 7 1 -0.003071032 0.005689287 -0.005607215 8 1 0.003069487 -0.005690195 -0.005607282 9 1 0.003077669 -0.005687547 0.005605381 10 6 0.018838184 -0.009412659 -0.000008366 11 6 -0.007336989 0.008704398 0.000001390 12 1 -0.004887296 -0.009051178 0.000004777 13 1 0.004161780 0.009380056 -0.000000193 14 1 -0.009836161 -0.000470731 -0.000002490 15 6 -0.018838051 0.009412715 -0.000006455 16 1 0.004887023 0.009050932 0.000006905 ------------------------------------------------------------------- Cartesian Forces: Max 0.018838184 RMS 0.007332864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021880408 RMS 0.005248915 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 --- 0.00306 0.00580 0.00580 0.01676 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03841 Eigenvalues --- 0.03841 0.05320 0.05320 0.09706 0.09706 Eigenvalues --- 0.13056 0.13056 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28990 0.30944 0.30944 Eigenvalues --- 0.35189 0.35189 0.35190 0.35190 0.36390 Eigenvalues --- 0.36390 0.36803 0.36803 0.36916 0.36916 Eigenvalues --- 0.62805 0.62805 RFO step: Lambda=-4.18556419D-03 EMin= 3.06433845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01840004 RMS(Int)= 0.00007690 Iteration 2 RMS(Cart)= 0.00007339 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02673 0.01026 0.00000 0.02747 0.02747 2.05420 R2 2.02844 0.00985 0.00000 0.02646 0.02646 2.05489 R3 2.48787 0.02188 0.00000 0.03461 0.03461 2.52248 R4 2.90023 -0.00096 0.00000 -0.00325 -0.00325 2.89698 R5 2.05368 0.00836 0.00000 0.02347 0.02347 2.07716 R6 2.05368 0.00836 0.00000 0.02347 0.02347 2.07715 R7 2.86119 -0.00098 0.00000 -0.00312 -0.00312 2.85807 R8 2.05368 0.00836 0.00000 0.02347 0.02347 2.07715 R9 2.05369 0.00836 0.00000 0.02347 0.02347 2.07716 R10 2.86119 -0.00098 0.00000 -0.00312 -0.00312 2.85807 R11 2.48787 0.02188 0.00000 0.03461 0.03461 2.52248 R12 2.03476 0.01028 0.00000 0.02794 0.02794 2.06270 R13 2.02673 0.01026 0.00000 0.02747 0.02747 2.05420 R14 2.02844 0.00985 0.00000 0.02646 0.02646 2.05489 R15 2.03476 0.01028 0.00000 0.02794 0.02794 2.06270 A1 2.02379 0.00009 0.00000 0.00056 0.00056 2.02434 A2 2.14514 -0.00040 0.00000 -0.00245 -0.00245 2.14269 A3 2.11426 0.00031 0.00000 0.00190 0.00190 2.11616 A4 1.90661 -0.00003 0.00000 0.00201 0.00197 1.90857 A5 1.90660 -0.00003 0.00000 0.00201 0.00197 1.90857 A6 2.00336 0.00161 0.00000 0.01134 0.01128 2.01464 A7 1.86194 -0.00093 0.00000 -0.01921 -0.01921 1.84273 A8 1.89005 -0.00040 0.00000 0.00075 0.00070 1.89075 A9 1.89010 -0.00040 0.00000 0.00071 0.00066 1.89076 A10 1.90660 -0.00003 0.00000 0.00202 0.00198 1.90858 A11 1.90661 -0.00004 0.00000 0.00200 0.00196 1.90857 A12 2.00336 0.00161 0.00000 0.01134 0.01128 2.01464 A13 1.86194 -0.00093 0.00000 -0.01921 -0.01921 1.84273 A14 1.89011 -0.00040 0.00000 0.00069 0.00064 1.89076 A15 1.89004 -0.00039 0.00000 0.00077 0.00072 1.89076 A16 2.21844 0.00055 0.00000 0.00247 0.00247 2.22092 A17 1.99193 0.00002 0.00000 0.00060 0.00060 1.99253 A18 2.07281 -0.00058 0.00000 -0.00307 -0.00307 2.06974 A19 2.14514 -0.00040 0.00000 -0.00245 -0.00245 2.14269 A20 2.11426 0.00031 0.00000 0.00189 0.00189 2.11616 A21 2.02379 0.00009 0.00000 0.00056 0.00056 2.02434 A22 2.21844 0.00055 0.00000 0.00247 0.00247 2.22092 A23 2.07281 -0.00058 0.00000 -0.00307 -0.00307 2.06974 A24 1.99193 0.00002 0.00000 0.00059 0.00059 1.99253 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 -3.14144 -0.00001 0.00000 -0.00020 -0.00020 3.14155 D3 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D4 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D5 -3.14123 0.00000 0.00000 -0.00023 -0.00023 -3.14146 D6 -1.11056 -0.00116 0.00000 -0.02101 -0.02103 -1.13159 D7 1.01566 -0.00058 0.00000 -0.01058 -0.01059 1.00507 D8 1.11129 0.00115 0.00000 0.02054 0.02057 1.13186 D9 -3.14123 0.00000 0.00000 -0.00023 -0.00023 -3.14146 D10 -1.01501 0.00058 0.00000 0.01020 0.01021 -1.00480 D11 -1.01500 0.00058 0.00000 0.01018 0.01019 -1.00480 D12 1.01567 -0.00058 0.00000 -0.01059 -0.01061 1.00506 D13 -3.14130 0.00000 0.00000 -0.00017 -0.00017 -3.14147 D14 0.00023 0.00000 0.00000 -0.00016 -0.00016 0.00006 D15 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D16 2.13543 0.00075 0.00000 0.01076 0.01076 2.14619 D17 -1.00631 0.00076 0.00000 0.01092 0.01093 -0.99538 D18 -2.13501 -0.00076 0.00000 -0.01106 -0.01106 -2.14607 D19 1.00644 -0.00075 0.00000 -0.01089 -0.01090 0.99554 D20 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D21 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D22 -2.13510 -0.00076 0.00000 -0.01102 -0.01102 -2.14613 D23 1.00636 -0.00075 0.00000 -0.01087 -0.01087 0.99549 D24 2.13533 0.00075 0.00000 0.01080 0.01080 2.14614 D25 -1.00639 0.00076 0.00000 0.01095 0.01095 -0.99544 D26 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D27 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D28 -3.14153 0.00000 0.00000 -0.00010 -0.00010 3.14156 D29 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 Item Value Threshold Converged? Maximum Force 0.021880 0.000450 NO RMS Force 0.005249 0.000300 NO Maximum Displacement 0.064632 0.001800 NO RMS Displacement 0.018392 0.001200 NO Predicted change in Energy=-2.119170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.632000 -0.479300 -0.000126 2 1 0 2.218670 -1.484687 -0.000164 3 1 0 3.717211 -0.410302 -0.000148 4 6 0 0.357430 0.678070 0.000068 5 6 0 -0.357429 -0.678070 0.000087 6 1 0 0.035467 1.259568 0.875514 7 1 0 0.035372 1.259590 -0.875327 8 1 0 -0.035366 -1.259623 -0.875282 9 1 0 -0.035474 -1.259535 0.875559 10 6 0 -1.868569 -0.615675 -0.000010 11 6 0 -2.632000 0.479299 -0.000120 12 1 0 -2.356082 -1.592291 0.000034 13 1 0 -2.218670 1.484687 -0.000141 14 1 0 -3.717211 0.410302 -0.000161 15 6 0 1.868569 0.615675 -0.000009 16 1 0 2.356083 1.592291 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087035 0.000000 3 H 1.087402 1.843889 0.000000 4 C 2.552092 2.853373 3.531668 0.000000 5 C 2.996030 2.699429 4.083429 1.533016 0.000000 6 H 3.245364 3.614432 4.136482 1.099184 2.162216 7 H 3.245333 3.614382 4.136474 1.099183 2.162214 8 H 2.913699 2.428407 3.945761 2.162216 1.099182 9 H 2.913933 2.428734 3.945972 2.162214 1.099185 10 C 4.502634 4.178601 5.589554 2.574655 1.512427 11 C 5.350570 5.233187 6.411230 2.996030 2.552092 12 H 5.110745 4.576018 6.187244 3.538034 2.197820 13 H 5.233187 5.339211 6.231024 2.699430 2.853373 14 H 6.411229 6.231024 7.479573 4.083429 3.531669 15 C 1.334840 2.129341 2.114262 1.512427 2.574654 16 H 2.089885 3.080045 2.421373 2.197820 3.538034 6 7 8 9 10 6 H 0.000000 7 H 1.750841 0.000000 8 H 3.068652 2.520206 0.000000 9 H 2.520101 3.068649 1.750841 0.000000 10 C 2.812194 2.812079 2.131057 2.131059 0.000000 11 C 2.913921 2.913711 3.245346 3.245351 1.334839 12 H 3.823490 3.823419 2.502513 2.502498 1.091535 13 H 2.428701 2.428441 3.614406 3.614408 2.129341 14 H 3.945966 3.945768 4.136480 4.136475 2.114262 15 C 2.131056 2.131061 2.812084 2.812190 3.934771 16 H 2.502474 2.502538 3.823437 3.823473 4.766843 11 12 13 14 15 11 C 0.000000 12 H 2.089885 0.000000 13 H 1.087035 3.080045 0.000000 14 H 1.087402 2.421373 1.843889 0.000000 15 C 4.502635 4.766843 4.178601 5.589554 0.000000 16 H 5.110745 5.687360 4.576018 6.187244 1.091535 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 -2.633242 0.472428 -0.000111 2 1 0 -2.222537 1.478891 -0.000149 3 1 0 -3.718269 0.400599 -0.000132 4 6 0 -0.355659 -0.679001 0.000083 5 6 0 0.355658 0.679000 0.000103 6 1 0 -0.032180 -1.259656 0.875530 7 1 0 -0.032084 -1.259678 -0.875312 8 1 0 0.032078 1.259711 -0.875267 9 1 0 0.032186 1.259623 0.875574 10 6 0 1.866956 0.620550 0.000006 11 6 0 2.633242 -0.472428 -0.000105 12 1 0 2.351918 1.598435 0.000049 13 1 0 2.222538 -1.478891 -0.000125 14 1 0 3.718269 -0.400599 -0.000145 15 6 0 -1.866956 -0.620550 0.000007 16 1 0 -2.351919 -1.598435 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2260800 1.6559811 1.4690248 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6828137198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609565903 A.U. after 11 cycles Convg = 0.4776D-08 -V/T = 2.0104 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 0.000022360 0.000793322 0.000002650 2 1 -0.000235949 0.000423015 -0.000001045 3 1 -0.000502783 0.000229009 -0.000000881 4 6 0.002443371 -0.003739019 0.000000038 5 6 -0.002443426 0.003739006 0.000000618 6 1 -0.000439947 0.000821127 0.000108380 7 1 -0.000438764 0.000821592 -0.000109603 8 1 0.000439154 -0.000821406 -0.000109868 9 1 0.000439575 -0.000821282 0.000108116 10 6 0.001759476 0.000496392 0.000001514 11 6 -0.000022336 -0.000793263 0.000002146 12 1 -0.000421577 0.000433903 -0.000000808 13 1 0.000235939 -0.000423016 -0.000000801 14 1 0.000502770 -0.000229021 -0.000000793 15 6 -0.001759418 -0.000496473 0.000001680 16 1 0.000421556 -0.000433884 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739019 RMS 0.001052521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002074050 RMS 0.000570367 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-2.12D-03 R= 9.69D-01 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3422D-01 Trust test= 9.69D-01 RLast= 1.11D-01 DXMaxT set to 3.34D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00580 0.00580 0.01673 0.01673 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03735 Eigenvalues --- 0.03735 0.05160 0.05282 0.09827 0.09843 Eigenvalues --- 0.13146 0.13146 0.15925 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21943 0.21959 Eigenvalues --- 0.22000 0.22011 0.28686 0.30256 0.30944 Eigenvalues --- 0.34637 0.35189 0.35190 0.35190 0.36390 Eigenvalues --- 0.36479 0.36803 0.36862 0.36916 0.38147 Eigenvalues --- 0.62805 0.66561 RFO step: Lambda=-8.66728551D-05 EMin= 3.06433939D-03 Quartic linear search produced a step of -0.00397. Iteration 1 RMS(Cart)= 0.00303198 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05420 -0.00030 -0.00011 -0.00018 -0.00029 2.05391 R2 2.05489 -0.00049 -0.00010 -0.00070 -0.00080 2.05409 R3 2.52248 -0.00160 -0.00014 -0.00173 -0.00187 2.52062 R4 2.89698 -0.00162 0.00001 -0.00564 -0.00562 2.89136 R5 2.07716 0.00065 -0.00009 0.00239 0.00229 2.07945 R6 2.07715 0.00065 -0.00009 0.00239 0.00230 2.07945 R7 2.85807 -0.00207 0.00001 -0.00675 -0.00673 2.85134 R8 2.07715 0.00065 -0.00009 0.00239 0.00230 2.07945 R9 2.07716 0.00065 -0.00009 0.00239 0.00229 2.07945 R10 2.85807 -0.00207 0.00001 -0.00675 -0.00673 2.85134 R11 2.52248 -0.00160 -0.00014 -0.00173 -0.00187 2.52062 R12 2.06270 -0.00020 -0.00011 0.00011 0.00000 2.06270 R13 2.05420 -0.00030 -0.00011 -0.00018 -0.00029 2.05391 R14 2.05489 -0.00049 -0.00010 -0.00070 -0.00080 2.05409 R15 2.06270 -0.00020 -0.00011 0.00011 0.00000 2.06270 A1 2.02434 0.00044 0.00000 0.00275 0.00275 2.02709 A2 2.14269 -0.00034 0.00001 -0.00216 -0.00215 2.14054 A3 2.11616 -0.00010 -0.00001 -0.00059 -0.00059 2.11556 A4 1.90857 0.00009 -0.00001 0.00114 0.00113 1.90970 A5 1.90857 0.00009 -0.00001 0.00114 0.00113 1.90970 A6 2.01464 0.00019 -0.00004 0.00264 0.00259 2.01723 A7 1.84273 -0.00039 0.00008 -0.00779 -0.00771 1.83502 A8 1.89075 -0.00001 0.00000 0.00093 0.00093 1.89168 A9 1.89076 -0.00001 0.00000 0.00093 0.00092 1.89168 A10 1.90858 0.00009 -0.00001 0.00114 0.00113 1.90970 A11 1.90857 0.00009 -0.00001 0.00114 0.00113 1.90970 A12 2.01464 0.00019 -0.00004 0.00264 0.00259 2.01723 A13 1.84273 -0.00039 0.00008 -0.00779 -0.00771 1.83502 A14 1.89076 -0.00001 0.00000 0.00093 0.00093 1.89168 A15 1.89076 -0.00001 0.00000 0.00093 0.00092 1.89168 A16 2.22092 -0.00014 -0.00001 -0.00057 -0.00058 2.22034 A17 1.99253 0.00066 0.00000 0.00398 0.00398 1.99650 A18 2.06974 -0.00052 0.00001 -0.00341 -0.00340 2.06635 A19 2.14269 -0.00034 0.00001 -0.00216 -0.00215 2.14054 A20 2.11616 -0.00010 -0.00001 -0.00059 -0.00059 2.11556 A21 2.02434 0.00044 0.00000 0.00275 0.00275 2.02709 A22 2.22092 -0.00014 -0.00001 -0.00057 -0.00058 2.22034 A23 2.06974 -0.00052 0.00001 -0.00341 -0.00340 2.06634 A24 1.99253 0.00066 0.00000 0.00398 0.00398 1.99650 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -3.14146 0.00000 0.00000 -0.00017 -0.00017 3.14156 D6 -1.13159 -0.00038 0.00008 -0.00822 -0.00814 -1.13973 D7 1.00507 -0.00019 0.00004 -0.00419 -0.00415 1.00091 D8 1.13186 0.00038 -0.00008 0.00788 0.00780 1.13966 D9 -3.14146 0.00000 0.00000 -0.00017 -0.00017 3.14156 D10 -1.00480 0.00019 -0.00004 0.00386 0.00382 -1.00099 D11 -1.00480 0.00019 -0.00004 0.00386 0.00382 -1.00099 D12 1.00506 -0.00019 0.00004 -0.00419 -0.00415 1.00091 D13 -3.14147 0.00000 0.00000 -0.00017 -0.00017 3.14155 D14 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D15 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14157 D16 2.14619 0.00024 -0.00004 0.00405 0.00401 2.15020 D17 -0.99538 0.00024 -0.00004 0.00402 0.00398 -0.99140 D18 -2.14607 -0.00024 0.00004 -0.00412 -0.00408 -2.15015 D19 0.99554 -0.00024 0.00004 -0.00415 -0.00411 0.99144 D20 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D21 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D22 -2.14613 -0.00024 0.00004 -0.00410 -0.00405 -2.15018 D23 0.99549 -0.00024 0.00004 -0.00412 -0.00407 0.99141 D24 2.14614 0.00024 -0.00004 0.00407 0.00403 2.15017 D25 -0.99544 0.00024 -0.00004 0.00405 0.00401 -0.99143 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D28 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.009503 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-4.349435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628738 -0.478627 0.000008 2 1 0 2.213641 -1.483122 -0.000001 3 1 0 3.713460 -0.408648 0.000021 4 6 0 0.357870 0.676154 -0.000036 5 6 0 -0.357870 -0.676154 -0.000023 6 1 0 0.034127 1.261426 0.873762 7 1 0 0.034160 1.261390 -0.873869 8 1 0 -0.034154 -1.261413 -0.873839 9 1 0 -0.034133 -1.261404 0.873792 10 6 0 -1.865505 -0.615283 -0.000004 11 6 0 -2.628738 0.478627 0.000007 12 1 0 -2.356007 -1.590399 -0.000002 13 1 0 -2.213641 1.483121 0.000005 14 1 0 -3.713459 0.408648 0.000012 15 6 0 1.865506 0.615283 -0.000002 16 1 0 2.356007 1.590399 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086883 0.000000 3 H 1.086976 1.844979 0.000000 4 C 2.547619 2.847167 3.526581 0.000000 5 C 2.993134 2.695157 4.080109 1.530040 0.000000 6 H 3.243954 3.611964 4.134012 1.100398 2.161337 7 H 3.243942 3.611943 4.134000 1.100398 2.161337 8 H 2.909873 2.421845 3.941503 2.161338 1.100397 9 H 2.909832 2.421810 3.941461 2.161336 1.100398 10 C 4.496321 4.170442 5.582790 2.571227 1.508863 11 C 5.343912 5.224662 6.403962 2.993134 2.547619 12 H 5.107223 4.570907 6.183443 3.535873 2.197361 13 H 5.224662 5.329112 6.221681 2.695157 2.847167 14 H 6.403962 6.221681 7.471753 4.080109 3.526581 15 C 1.333853 2.127087 2.112668 1.508863 2.571227 16 H 2.086924 3.076816 2.416374 2.197361 3.535873 6 7 8 9 10 6 H 0.000000 7 H 1.747631 0.000000 8 H 3.069769 2.523728 0.000000 9 H 2.523753 3.069768 1.747631 0.000000 10 C 2.809645 2.809675 2.129535 2.129535 0.000000 11 C 2.909824 2.909881 3.243950 3.243946 1.333853 12 H 3.822186 3.822205 2.502563 2.502569 1.091533 13 H 2.421789 2.421865 3.611957 3.611950 2.127087 14 H 3.941456 3.941509 4.134006 4.134006 2.112668 15 C 2.129533 2.129536 2.809677 2.809643 3.928707 16 H 2.502558 2.502575 3.822213 3.822178 4.763004 11 12 13 14 15 11 C 0.000000 12 H 2.086924 0.000000 13 H 1.086883 3.076816 0.000000 14 H 1.086976 2.416375 1.844979 0.000000 15 C 4.496321 4.763003 4.170442 5.582790 0.000000 16 H 5.107223 5.685117 4.570907 6.183443 1.091533 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 -2.629898 0.472211 0.000017 2 1 0 -2.217253 1.477716 0.000008 3 1 0 -3.714446 0.399586 0.000030 4 6 0 -0.356220 -0.677025 -0.000027 5 6 0 0.356220 0.677025 -0.000014 6 1 0 -0.031049 -1.261505 0.873770 7 1 0 -0.031082 -1.261470 -0.873861 8 1 0 0.031076 1.261492 -0.873830 9 1 0 0.031055 1.261483 0.873801 10 6 0 1.863999 0.619833 0.000005 11 6 0 2.629898 -0.472211 0.000016 12 1 0 2.352120 1.596143 0.000007 13 1 0 2.217253 -1.477716 0.000013 14 1 0 3.714446 -0.399586 0.000021 15 6 0 -1.863999 -0.619833 0.000007 16 1 0 -2.352120 -1.596143 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2527197 1.6602897 1.4727746 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9176481287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758923. SCF Done: E(RB3LYP) = -234.609618701 A.U. after 8 cycles Convg = 0.2975D-08 -V/T = 2.0103 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 0.000267666 -0.000138822 -0.000000263 2 1 0.000030220 0.000205681 -0.000000080 3 1 -0.000245940 0.000034333 0.000000426 4 6 0.000663424 -0.000863852 0.000000788 5 6 -0.000663440 0.000863850 0.000000723 6 1 -0.000124986 0.000176547 -0.000055076 7 1 -0.000124810 0.000176803 0.000055118 8 1 0.000124992 -0.000176724 0.000055010 9 1 0.000124816 -0.000176622 -0.000055183 10 6 0.000435411 -0.000218048 -0.000000408 11 6 -0.000267669 0.000138834 -0.000000418 12 1 -0.000037047 0.000216926 -0.000000030 13 1 -0.000030222 -0.000205680 -0.000000040 14 1 0.000245938 -0.000034336 0.000000350 15 6 -0.000435396 0.000218023 -0.000000783 16 1 0.000037044 -0.000216913 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863852 RMS 0.000271372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000350540 RMS 0.000119056 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.28D-05 DEPred=-4.35D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.6209D-01 7.9064D-02 Trust test= 1.21D+00 RLast= 2.64D-02 DXMaxT set to 3.34D-01 ITU= 1 1 0 Eigenvalues --- 0.00306 0.00580 0.00580 0.01669 0.01669 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03703 Eigenvalues --- 0.03703 0.04369 0.05269 0.09870 0.09882 Eigenvalues --- 0.13171 0.13171 0.15412 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16025 0.21758 0.21944 Eigenvalues --- 0.22000 0.22090 0.27958 0.30059 0.30944 Eigenvalues --- 0.34665 0.35189 0.35190 0.35190 0.36390 Eigenvalues --- 0.36488 0.36803 0.36855 0.36916 0.37704 Eigenvalues --- 0.62805 0.66942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.43986928D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27320 -0.27320 Iteration 1 RMS(Cart)= 0.00104875 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05391 -0.00020 -0.00008 -0.00048 -0.00056 2.05335 R2 2.05409 -0.00024 -0.00022 -0.00049 -0.00071 2.05337 R3 2.52062 -0.00006 -0.00051 0.00053 0.00003 2.52064 R4 2.89136 -0.00032 -0.00154 -0.00005 -0.00158 2.88977 R5 2.07945 0.00009 0.00063 -0.00012 0.00051 2.07996 R6 2.07945 0.00009 0.00063 -0.00012 0.00051 2.07996 R7 2.85134 -0.00035 -0.00184 0.00019 -0.00165 2.84969 R8 2.07945 0.00009 0.00063 -0.00012 0.00051 2.07996 R9 2.07945 0.00009 0.00063 -0.00012 0.00051 2.07996 R10 2.85134 -0.00035 -0.00184 0.00019 -0.00165 2.84969 R11 2.52062 -0.00006 -0.00051 0.00053 0.00003 2.52064 R12 2.06270 -0.00018 0.00000 -0.00046 -0.00046 2.06224 R13 2.05391 -0.00020 -0.00008 -0.00048 -0.00056 2.05335 R14 2.05409 -0.00024 -0.00022 -0.00049 -0.00071 2.05337 R15 2.06270 -0.00018 0.00000 -0.00046 -0.00046 2.06224 A1 2.02709 0.00007 0.00075 -0.00011 0.00064 2.02773 A2 2.14054 -0.00003 -0.00059 0.00026 -0.00033 2.14021 A3 2.11556 -0.00004 -0.00016 -0.00015 -0.00031 2.11525 A4 1.90970 -0.00003 0.00031 -0.00029 0.00002 1.90972 A5 1.90970 -0.00003 0.00031 -0.00029 0.00002 1.90972 A6 2.01723 0.00018 0.00071 0.00116 0.00186 2.01910 A7 1.83502 -0.00010 -0.00211 -0.00121 -0.00332 1.83170 A8 1.89168 -0.00002 0.00025 0.00021 0.00046 1.89214 A9 1.89168 -0.00002 0.00025 0.00020 0.00045 1.89214 A10 1.90970 -0.00003 0.00031 -0.00029 0.00001 1.90972 A11 1.90970 -0.00003 0.00031 -0.00029 0.00002 1.90972 A12 2.01723 0.00018 0.00071 0.00116 0.00186 2.01910 A13 1.83502 -0.00010 -0.00211 -0.00121 -0.00332 1.83170 A14 1.89168 -0.00002 0.00025 0.00020 0.00045 1.89214 A15 1.89168 -0.00002 0.00025 0.00021 0.00046 1.89214 A16 2.22034 0.00009 -0.00016 0.00070 0.00054 2.22088 A17 1.99650 0.00009 0.00109 -0.00019 0.00090 1.99740 A18 2.06635 -0.00018 -0.00093 -0.00051 -0.00144 2.06491 A19 2.14054 -0.00003 -0.00059 0.00026 -0.00033 2.14021 A20 2.11556 -0.00004 -0.00016 -0.00015 -0.00031 2.11525 A21 2.02709 0.00007 0.00075 -0.00011 0.00064 2.02773 A22 2.22034 0.00009 -0.00016 0.00070 0.00054 2.22088 A23 2.06634 -0.00018 -0.00093 -0.00051 -0.00144 2.06491 A24 1.99650 0.00009 0.00109 -0.00019 0.00090 1.99740 D1 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D2 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D3 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.14156 0.00000 -0.00005 0.00009 0.00005 -3.14158 D6 -1.13973 -0.00015 -0.00222 -0.00167 -0.00390 -1.14362 D7 1.00091 -0.00008 -0.00113 -0.00078 -0.00192 0.99899 D8 1.13966 0.00015 0.00213 0.00186 0.00399 1.14365 D9 3.14156 0.00000 -0.00005 0.00009 0.00005 -3.14158 D10 -1.00099 0.00008 0.00104 0.00098 0.00202 -0.99896 D11 -1.00099 0.00008 0.00104 0.00098 0.00203 -0.99896 D12 1.00091 -0.00008 -0.00113 -0.00078 -0.00192 0.99899 D13 3.14155 0.00000 -0.00005 0.00010 0.00006 -3.14157 D14 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D15 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14158 D16 2.15020 0.00007 0.00109 0.00060 0.00170 2.15190 D17 -0.99140 0.00007 0.00109 0.00062 0.00171 -0.98969 D18 -2.15015 -0.00007 -0.00111 -0.00060 -0.00172 -2.15187 D19 0.99144 -0.00007 -0.00112 -0.00059 -0.00171 0.98973 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D21 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D22 -2.15018 -0.00007 -0.00111 -0.00059 -0.00170 -2.15188 D23 0.99141 -0.00007 -0.00111 -0.00058 -0.00169 0.98972 D24 2.15017 0.00007 0.00110 0.00062 0.00172 2.15188 D25 -0.99143 0.00007 0.00109 0.00063 0.00172 -0.98971 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 D28 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.002688 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-3.778351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629629 -0.478682 -0.000025 2 1 0 2.215063 -1.483078 -0.000033 3 1 0 3.713898 -0.407579 -0.000027 4 6 0 0.358792 0.675191 0.000001 5 6 0 -0.358792 -0.675191 0.000010 6 1 0 0.034449 1.261948 0.872919 7 1 0 0.034441 1.261940 -0.872920 8 1 0 -0.034438 -1.261954 -0.872901 9 1 0 -0.034452 -1.261935 0.872938 10 6 0 -1.865570 -0.614667 -0.000007 11 6 0 -2.629628 0.478682 -0.000030 12 1 0 -2.356634 -1.589228 0.000003 13 1 0 -2.215063 1.483077 -0.000042 14 1 0 -3.713898 0.407579 -0.000036 15 6 0 1.865570 0.614667 -0.000009 16 1 0 2.356634 1.589228 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086588 0.000000 3 H 1.086598 1.844777 0.000000 4 C 2.547179 2.846729 3.525496 0.000000 5 C 2.994875 2.697668 4.081473 1.529202 0.000000 6 H 3.244501 3.612796 4.133727 1.100668 2.160814 7 H 3.244489 3.612778 4.133720 1.100668 2.160814 8 H 2.910786 2.423025 3.942320 2.160814 1.100668 9 H 2.910820 2.423077 3.942349 2.160814 1.100668 10 C 4.497255 4.172014 5.583309 2.571288 1.507992 11 C 5.345683 5.226810 6.405137 2.994875 2.547179 12 H 5.108437 4.572929 6.184468 3.535694 2.197006 13 H 5.226810 5.331426 6.223115 2.697668 2.846729 14 H 6.405137 6.223115 7.472391 4.081473 3.525496 15 C 1.333866 2.126659 2.112180 1.507992 2.571288 16 H 2.085852 3.075565 2.414416 2.197006 3.535694 6 7 8 9 10 6 H 0.000000 7 H 1.745839 0.000000 8 H 3.069644 2.524834 0.000000 9 H 2.524824 3.069644 1.745839 0.000000 10 C 2.809583 2.809568 2.129311 2.129315 0.000000 11 C 2.910817 2.910790 3.244492 3.244497 1.333866 12 H 3.822102 3.822093 2.502331 2.502332 1.091289 13 H 2.423069 2.423033 3.612784 3.612790 2.126659 14 H 3.942347 3.942322 4.133722 4.133725 2.112180 15 C 2.129315 2.129311 2.809569 2.809583 3.928443 16 H 2.502328 2.502336 3.822096 3.822099 4.762789 11 12 13 14 15 11 C 0.000000 12 H 2.085852 0.000000 13 H 1.086588 3.075565 0.000000 14 H 1.086598 2.414416 1.844777 0.000000 15 C 4.497255 4.762789 4.172014 5.583309 0.000000 16 H 5.108437 5.684846 4.572929 6.184468 1.091289 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 -2.630837 0.471996 -0.000015 2 1 0 -2.218826 1.477442 -0.000023 3 1 0 -3.714922 0.398136 -0.000016 4 6 0 -0.357075 -0.676101 0.000011 5 6 0 0.357075 0.676101 0.000020 6 1 0 -0.031241 -1.262032 0.872929 7 1 0 -0.031233 -1.262024 -0.872910 8 1 0 0.031230 1.262037 -0.872891 9 1 0 0.031244 1.262018 0.872948 10 6 0 1.864001 0.619408 0.000003 11 6 0 2.630837 -0.471996 -0.000020 12 1 0 2.352586 1.595214 0.000013 13 1 0 2.218826 -1.477442 -0.000032 14 1 0 3.714922 -0.398136 -0.000026 15 6 0 -1.864001 -0.619408 0.000001 16 1 0 -2.352586 -1.595214 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2673284 1.6594576 1.4723154 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9334053177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758923. SCF Done: E(RB3LYP) = -234.609622265 A.U. after 7 cycles Convg = 0.8427D-08 -V/T = 2.0103 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 -0.000014569 -0.000036233 0.000000273 2 1 -0.000006543 -0.000014152 0.000000019 3 1 -0.000000681 0.000006803 -0.000000228 4 6 -0.000012929 0.000058181 -0.000000544 5 6 0.000012925 -0.000058179 -0.000000458 6 1 0.000008730 0.000001480 0.000004500 7 1 0.000008545 0.000001528 -0.000004445 8 1 -0.000008550 -0.000001488 -0.000004476 9 1 -0.000008726 -0.000001522 0.000004470 10 6 0.000023800 -0.000016141 0.000000407 11 6 0.000014569 0.000036231 0.000000125 12 1 0.000023243 0.000003083 0.000000048 13 1 0.000006544 0.000014153 0.000000077 14 1 0.000000682 -0.000006803 -0.000000196 15 6 -0.000023797 0.000016142 0.000000486 16 1 -0.000023243 -0.000003082 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058181 RMS 0.000017002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070747 RMS 0.000021539 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-06 DEPred=-3.78D-06 R= 9.43D-01 SS= 1.41D+00 RLast= 1.09D-02 DXNew= 5.6209D-01 3.2638D-02 Trust test= 9.43D-01 RLast= 1.09D-02 DXMaxT set to 3.34D-01 ITU= 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354243 trying DSYEV. Eigenvalues --- 0.00306 0.00580 0.00580 0.01667 0.01667 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03686 Eigenvalues --- 0.03686 0.04533 0.05264 0.09872 0.09904 Eigenvalues --- 0.13186 0.13186 0.15560 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16064 0.21939 0.22000 Eigenvalues --- 0.22004 0.22877 0.26609 0.29667 0.30944 Eigenvalues --- 0.34682 0.35189 0.35190 0.35190 0.36390 Eigenvalues --- 0.36440 0.36803 0.36832 0.36916 0.37452 Eigenvalues --- 0.62805 0.67514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.43049350D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85168 0.19026 -0.04194 Iteration 1 RMS(Cart)= 0.00033073 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05335 0.00001 0.00007 -0.00004 0.00003 2.05338 R2 2.05337 0.00000 0.00007 -0.00007 0.00000 2.05337 R3 2.52064 0.00002 -0.00008 0.00011 0.00003 2.52067 R4 2.88977 0.00001 0.00000 0.00002 0.00002 2.88980 R5 2.07996 0.00000 0.00002 -0.00002 0.00000 2.07996 R6 2.07996 0.00000 0.00002 -0.00002 0.00000 2.07996 R7 2.84969 -0.00007 -0.00004 -0.00014 -0.00018 2.84952 R8 2.07996 0.00000 0.00002 -0.00002 0.00000 2.07996 R9 2.07996 0.00000 0.00002 -0.00002 0.00000 2.07996 R10 2.84969 -0.00007 -0.00004 -0.00014 -0.00018 2.84952 R11 2.52064 0.00002 -0.00008 0.00011 0.00003 2.52067 R12 2.06224 -0.00001 0.00007 -0.00010 -0.00003 2.06221 R13 2.05335 0.00001 0.00007 -0.00004 0.00003 2.05338 R14 2.05337 0.00000 0.00007 -0.00007 0.00000 2.05337 R15 2.06224 -0.00001 0.00007 -0.00010 -0.00003 2.06221 A1 2.02773 0.00001 0.00002 0.00001 0.00003 2.02776 A2 2.14021 0.00001 -0.00004 0.00008 0.00004 2.14025 A3 2.11525 -0.00001 0.00002 -0.00009 -0.00007 2.11518 A4 1.90972 0.00002 0.00004 0.00006 0.00010 1.90982 A5 1.90972 0.00002 0.00005 0.00006 0.00010 1.90982 A6 2.01910 -0.00007 -0.00017 -0.00014 -0.00031 2.01879 A7 1.83170 -0.00001 0.00017 -0.00007 0.00010 1.83180 A8 1.89214 0.00002 -0.00003 0.00004 0.00001 1.89216 A9 1.89214 0.00002 -0.00003 0.00005 0.00002 1.89216 A10 1.90972 0.00002 0.00005 0.00006 0.00010 1.90982 A11 1.90972 0.00002 0.00004 0.00006 0.00010 1.90982 A12 2.01910 -0.00007 -0.00017 -0.00014 -0.00031 2.01879 A13 1.83170 -0.00001 0.00017 -0.00007 0.00010 1.83180 A14 1.89214 0.00002 -0.00003 0.00005 0.00002 1.89216 A15 1.89214 0.00002 -0.00003 0.00004 0.00001 1.89216 A16 2.22088 -0.00003 -0.00010 -0.00002 -0.00013 2.22075 A17 1.99740 0.00000 0.00003 -0.00009 -0.00006 1.99734 A18 2.06491 0.00004 0.00007 0.00012 0.00019 2.06509 A19 2.14021 0.00001 -0.00004 0.00008 0.00004 2.14025 A20 2.11525 -0.00001 0.00002 -0.00009 -0.00007 2.11518 A21 2.02773 0.00001 0.00002 0.00001 0.00003 2.02776 A22 2.22088 -0.00003 -0.00010 -0.00002 -0.00013 2.22075 A23 2.06491 0.00004 0.00007 0.00012 0.00019 2.06509 A24 1.99740 0.00000 0.00003 -0.00009 -0.00006 1.99734 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14159 D6 -1.14362 0.00002 0.00024 -0.00002 0.00022 -1.14341 D7 0.99899 0.00001 0.00011 -0.00001 0.00010 0.99909 D8 1.14365 -0.00002 -0.00026 0.00001 -0.00025 1.14340 D9 -3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14159 D10 -0.99896 -0.00001 -0.00014 0.00000 -0.00014 -0.99910 D11 -0.99896 -0.00001 -0.00014 0.00000 -0.00014 -0.99910 D12 0.99899 0.00001 0.00011 -0.00001 0.00010 0.99909 D13 -3.14157 0.00000 -0.00002 -0.00001 -0.00002 3.14159 D14 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 2.15190 0.00000 -0.00008 0.00001 -0.00007 2.15182 D17 -0.98969 0.00000 -0.00009 0.00001 -0.00008 -0.98977 D18 -2.15187 0.00000 0.00008 -0.00002 0.00006 -2.15181 D19 0.98973 0.00000 0.00008 -0.00002 0.00006 0.98979 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -2.15188 0.00000 0.00008 -0.00002 0.00006 -2.15181 D23 0.98972 0.00000 0.00008 -0.00002 0.00006 0.98978 D24 2.15188 0.00000 -0.00009 0.00002 -0.00007 2.15181 D25 -0.98971 0.00000 -0.00009 0.00002 -0.00007 -0.98978 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-6.704258D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3339 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5292 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1007 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1007 -DE/DX = 0.0 ! ! R7 R(4,15) 1.508 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.1007 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1007 -DE/DX = 0.0 ! ! R10 R(5,10) 1.508 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.3339 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0913 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0866 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0866 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1803 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.6248 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1949 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.4188 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.4187 -DE/DX = 0.0 ! ! A6 A(5,4,15) 115.6857 -DE/DX = -0.0001 ! ! A7 A(6,4,7) 104.9489 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.4117 -DE/DX = 0.0 ! ! A9 A(7,4,15) 108.4114 -DE/DX = 0.0 ! ! A10 A(4,5,8) 109.4188 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.4188 -DE/DX = 0.0 ! ! A12 A(4,5,10) 115.6857 -DE/DX = -0.0001 ! ! A13 A(8,5,9) 104.9489 -DE/DX = 0.0 ! ! A14 A(8,5,10) 108.4114 -DE/DX = 0.0 ! ! A15 A(9,5,10) 108.4117 -DE/DX = 0.0 ! ! A16 A(5,10,11) 127.247 -DE/DX = 0.0 ! ! A17 A(5,10,12) 114.4425 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.3105 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.6248 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.1949 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.1803 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.247 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.3105 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.4425 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.9999 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 180.0003 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.0002 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 180.0008 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -65.5248 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 57.2382 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 65.5263 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 180.0008 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -57.2363 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -57.2363 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 57.2382 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 180.0011 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 0.0007 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -179.9991 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 123.2946 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -56.7053 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -123.2928 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 56.7073 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -179.9998 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -123.2935 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 56.7066 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 123.2939 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -56.706 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 0.0001 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 180.0003 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 180.0 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629629 -0.478682 -0.000025 2 1 0 2.215063 -1.483078 -0.000033 3 1 0 3.713898 -0.407579 -0.000027 4 6 0 0.358792 0.675191 0.000001 5 6 0 -0.358792 -0.675191 0.000010 6 1 0 0.034449 1.261948 0.872919 7 1 0 0.034441 1.261940 -0.872920 8 1 0 -0.034438 -1.261954 -0.872901 9 1 0 -0.034452 -1.261935 0.872938 10 6 0 -1.865570 -0.614667 -0.000007 11 6 0 -2.629628 0.478682 -0.000030 12 1 0 -2.356634 -1.589228 0.000003 13 1 0 -2.215063 1.483077 -0.000042 14 1 0 -3.713898 0.407579 -0.000036 15 6 0 1.865570 0.614667 -0.000009 16 1 0 2.356634 1.589228 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086588 0.000000 3 H 1.086598 1.844777 0.000000 4 C 2.547179 2.846729 3.525496 0.000000 5 C 2.994875 2.697668 4.081473 1.529202 0.000000 6 H 3.244501 3.612796 4.133727 1.100668 2.160814 7 H 3.244489 3.612778 4.133720 1.100668 2.160814 8 H 2.910786 2.423025 3.942320 2.160814 1.100668 9 H 2.910820 2.423077 3.942349 2.160814 1.100668 10 C 4.497255 4.172014 5.583309 2.571288 1.507992 11 C 5.345683 5.226810 6.405137 2.994875 2.547179 12 H 5.108437 4.572929 6.184468 3.535694 2.197006 13 H 5.226810 5.331426 6.223115 2.697668 2.846729 14 H 6.405137 6.223115 7.472391 4.081473 3.525496 15 C 1.333866 2.126659 2.112180 1.507992 2.571288 16 H 2.085852 3.075565 2.414416 2.197006 3.535694 6 7 8 9 10 6 H 0.000000 7 H 1.745839 0.000000 8 H 3.069644 2.524834 0.000000 9 H 2.524824 3.069644 1.745839 0.000000 10 C 2.809583 2.809568 2.129311 2.129315 0.000000 11 C 2.910817 2.910790 3.244492 3.244497 1.333866 12 H 3.822102 3.822093 2.502331 2.502332 1.091289 13 H 2.423069 2.423033 3.612784 3.612790 2.126659 14 H 3.942347 3.942322 4.133722 4.133725 2.112180 15 C 2.129315 2.129311 2.809569 2.809583 3.928443 16 H 2.502328 2.502336 3.822096 3.822099 4.762789 11 12 13 14 15 11 C 0.000000 12 H 2.085852 0.000000 13 H 1.086588 3.075565 0.000000 14 H 1.086598 2.414416 1.844777 0.000000 15 C 4.497255 4.762789 4.172014 5.583309 0.000000 16 H 5.108437 5.684846 4.572929 6.184468 1.091289 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 -2.630837 0.471996 -0.000015 2 1 0 -2.218826 1.477442 -0.000023 3 1 0 -3.714922 0.398136 -0.000016 4 6 0 -0.357075 -0.676101 0.000011 5 6 0 0.357075 0.676101 0.000020 6 1 0 -0.031241 -1.262032 0.872929 7 1 0 -0.031233 -1.262024 -0.872910 8 1 0 0.031230 1.262037 -0.872891 9 1 0 0.031244 1.262018 0.872948 10 6 0 1.864001 0.619408 0.000003 11 6 0 2.630837 -0.471996 -0.000020 12 1 0 2.352586 1.595214 0.000013 13 1 0 2.218826 -1.477442 -0.000032 14 1 0 3.714922 -0.398136 -0.000026 15 6 0 -1.864001 -0.619408 0.000001 16 1 0 -2.352586 -1.595214 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2673284 1.6594576 1.4723154 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18783 -10.18778 -10.18758 -10.18741 -10.17402 Alpha occ. eigenvalues -- -10.17402 -0.81061 -0.76510 -0.70426 -0.64882 Alpha occ. eigenvalues -- -0.55910 -0.52427 -0.47744 -0.45398 -0.44802 Alpha occ. eigenvalues -- -0.41382 -0.40277 -0.36383 -0.35398 -0.34482 Alpha occ. eigenvalues -- -0.32339 -0.25549 -0.24749 Alpha virt. eigenvalues -- 0.02656 0.02936 0.10412 0.11069 0.13340 Alpha virt. eigenvalues -- 0.14402 0.15377 0.16140 0.18365 0.19682 Alpha virt. eigenvalues -- 0.19988 0.21582 0.22348 0.30792 0.30871 Alpha virt. eigenvalues -- 0.36322 0.39313 0.48288 0.52203 0.53483 Alpha virt. eigenvalues -- 0.55538 0.56607 0.60683 0.62964 0.64111 Alpha virt. eigenvalues -- 0.65822 0.66917 0.67013 0.67761 0.70000 Alpha virt. eigenvalues -- 0.75753 0.76278 0.81197 0.85291 0.85995 Alpha virt. eigenvalues -- 0.86519 0.88629 0.89942 0.92769 0.93386 Alpha virt. eigenvalues -- 0.93611 0.98120 0.99898 1.06060 1.06211 Alpha virt. eigenvalues -- 1.13040 1.13298 1.20929 1.21500 1.32872 Alpha virt. eigenvalues -- 1.37398 1.48258 1.51212 1.62112 1.66244 Alpha virt. eigenvalues -- 1.70494 1.78474 1.80216 1.87330 1.89595 Alpha virt. eigenvalues -- 1.90536 1.96897 1.98586 2.00382 2.05562 Alpha virt. eigenvalues -- 2.12594 2.12829 2.16914 2.24657 2.29337 Alpha virt. eigenvalues -- 2.33871 2.36585 2.45837 2.47870 2.49962 Alpha virt. eigenvalues -- 2.50922 2.57310 2.75059 2.86341 2.87791 Alpha virt. eigenvalues -- 2.97842 4.10199 4.11626 4.21114 4.24153 Alpha virt. eigenvalues -- 4.37432 4.57271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007411 0.368310 0.364780 -0.044269 -0.008657 0.000506 2 H 0.368310 0.573168 -0.044564 -0.014843 0.006199 0.000168 3 H 0.364780 -0.044564 0.571062 0.005573 -0.000033 -0.000144 4 C -0.044269 -0.014843 0.005573 5.020001 0.382359 0.365198 5 C -0.008657 0.006199 -0.000033 0.382359 5.020001 -0.036696 6 H 0.000506 0.000168 -0.000144 0.365198 -0.036696 0.598494 7 H 0.000506 0.000168 -0.000144 0.365198 -0.036697 -0.043995 8 H 0.002169 0.001658 -0.000029 -0.036697 0.365198 0.006167 9 H 0.002169 0.001658 -0.000029 -0.036696 0.365198 -0.006979 10 C 0.000516 -0.000045 -0.000005 -0.037347 0.385386 -0.002338 11 C -0.000017 0.000003 0.000000 -0.008657 -0.044269 0.002169 12 H 0.000001 0.000014 0.000000 0.004039 -0.051567 0.000001 13 H 0.000003 0.000000 0.000000 0.006199 -0.014843 0.001658 14 H 0.000000 0.000000 0.000000 -0.000033 0.005573 -0.000029 15 C 0.693163 -0.034261 -0.023719 0.385386 -0.037347 -0.035096 16 H -0.048499 0.006104 -0.008927 -0.051567 0.004039 -0.001176 7 8 9 10 11 12 1 C 0.000506 0.002169 0.002169 0.000516 -0.000017 0.000001 2 H 0.000168 0.001658 0.001658 -0.000045 0.000003 0.000014 3 H -0.000144 -0.000029 -0.000029 -0.000005 0.000000 0.000000 4 C 0.365198 -0.036697 -0.036696 -0.037347 -0.008657 0.004039 5 C -0.036697 0.365198 0.365198 0.385386 -0.044269 -0.051567 6 H -0.043995 0.006167 -0.006979 -0.002338 0.002169 0.000001 7 H 0.598494 -0.006979 0.006167 -0.002338 0.002169 0.000001 8 H -0.006979 0.598494 -0.043995 -0.035097 0.000506 -0.001176 9 H 0.006167 -0.043995 0.598493 -0.035096 0.000506 -0.001176 10 C -0.002338 -0.035097 -0.035096 4.780217 0.693163 0.365817 11 C 0.002169 0.000506 0.000506 0.693163 5.007411 -0.048499 12 H 0.000001 -0.001176 -0.001176 0.365817 -0.048499 0.612052 13 H 0.001658 0.000168 0.000168 -0.034261 0.368310 0.006104 14 H -0.000029 -0.000144 -0.000144 -0.023719 0.364780 -0.008927 15 C -0.035097 -0.002338 -0.002338 0.003384 0.000516 -0.000120 16 H -0.001176 0.000001 0.000001 -0.000120 0.000001 0.000002 13 14 15 16 1 C 0.000003 0.000000 0.693163 -0.048499 2 H 0.000000 0.000000 -0.034261 0.006104 3 H 0.000000 0.000000 -0.023719 -0.008927 4 C 0.006199 -0.000033 0.385386 -0.051567 5 C -0.014843 0.005573 -0.037347 0.004039 6 H 0.001658 -0.000029 -0.035096 -0.001176 7 H 0.001658 -0.000029 -0.035097 -0.001176 8 H 0.000168 -0.000144 -0.002338 0.000001 9 H 0.000168 -0.000144 -0.002338 0.000001 10 C -0.034261 -0.023719 0.003384 -0.000120 11 C 0.368310 0.364780 0.000516 0.000001 12 H 0.006104 -0.008927 -0.000120 0.000002 13 H 0.573168 -0.044564 -0.000045 0.000014 14 H -0.044564 0.571062 -0.000005 0.000000 15 C -0.000045 -0.000005 4.780217 0.365817 16 H 0.000014 0.000000 0.365817 0.612052 Mulliken atomic charges: 1 1 C -0.338092 2 H 0.136262 3 H 0.136178 4 C -0.303847 5 C -0.303847 6 H 0.152092 7 H 0.152092 8 H 0.152092 9 H 0.152092 10 C -0.058118 11 C -0.338092 12 H 0.123432 13 H 0.136262 14 H 0.136178 15 C -0.058118 16 H 0.123432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065652 4 C 0.000337 5 C 0.000337 10 C 0.065314 11 C -0.065652 15 C 0.065314 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 823.3063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0200 YY= -35.5363 ZZ= -40.7363 XY= 0.4716 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0775 YY= 2.5613 ZZ= -2.6388 XY= 0.4716 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.5875 YYYY= -170.2395 ZZZZ= -55.6852 XXXY= 2.1620 XXXZ= -0.0001 YYYX= 3.2046 YYYZ= -0.0003 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -171.7334 XXZZ= -179.9404 YYZZ= -38.2571 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5971 N-N= 2.159334053177D+02 E-N=-9.738240744454D+02 KE= 2.322180485025D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt b3lyp/6-31g(d)||1-5 hexadiene DFT app3 6-31G optimisation||0,1|C,2. 6296285355,-0.4786822476,-0.0000252906|H,2.2150634448,-1.4830777383,-0 .0000333901|H,3.7138977815,-0.4075791581,-0.0000266574|C,0.3587924164, 0.675190653,0.0000008181|C,-0.3587922838,-0.67519102,0.0000096123|H,0. 0344488908,1.2619484229,0.872918806|H,0.0344412391,1.2619400494,-0.872 9201691|H,-0.0344379866,-1.2619540446,-0.8729009715|H,-0.0344518698,-1 .2619351515,0.8729380042|C,-1.8655696488,-0.6146673256,-0.0000069994|C ,-2.6296284193,0.4786818659,-0.0000300327|H,-2.3566338213,-1.589227994 2,0.0000028123|H,-2.2150633408,1.4830773595,-0.0000417367|H,-3.7138976 658,0.4075787659,-0.0000359529|C,1.865569774,0.6146669495,-0.000009365 9|H,2.356633954,1.5892276139,-0.0000004865||Version=EM64W-G09RevC.01|S tate=1-A|HF=-234.6096223|RMSD=8.427e-009|RMSF=1.700e-005|Dipole=0.,0., 0.0000058|Quadrupole=0.0594485,1.9024345,-1.961883,0.3553175,0.000008, -0.0000077|PG=C01 [X(C6H10)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:56:14 2013.