Entering Link 1 = C:\G09W\l1.exe PID= 11844. 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: IA32W-G09RevC.01 23-Sep-2011 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E1\E1 cis-butadiene opt-frq-MO PM6 2.chk ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity int=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.71919 -0.63448 0.00001 C -0.41318 -0.86341 0. H -2.14431 0.37817 0.00001 H -2.46342 -1.44212 -0.00001 H 0.33106 -0.05576 0.00003 C 0.18294 -2.28335 -0.00003 C -0.15188 -3.5663 -0.00005 H 1.27011 -2.12767 -0.00001 H 0.59233 -4.37398 -0.00006 H -1.19584 -3.90735 -0.00008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3259 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.718 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.7159 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 142.6 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 104.6244 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 112.7756 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 122.7159 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 122.718 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0016 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9988 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -179.9991 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 179.9996 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) -179.9991 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) 0.0013 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.9997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719185 -0.634476 0.000007 2 6 0 -0.413182 -0.863405 0.000003 3 1 0 -2.144314 0.378171 0.000009 4 1 0 -2.463424 -1.442121 -0.000012 5 1 0 0.331057 -0.055760 0.000026 6 6 0 0.182938 -2.283349 -0.000027 7 6 0 -0.151876 -3.566296 -0.000053 8 1 0 1.270111 -2.127669 -0.000006 9 1 0 0.592327 -4.373979 -0.000055 10 1 0 -1.195843 -3.907347 -0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 C 3.324459 2.715493 4.419121 3.139327 3.543598 8 H 3.341484 2.105193 4.235272 3.795953 2.274781 9 H 4.396245 3.651736 5.483806 4.234785 4.326115 10 H 3.314449 3.142951 4.389221 2.772021 4.143205 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.022794 0.000000 9 H 2.130336 1.098267 2.346338 0.000000 10 H 2.130353 1.098263 3.041083 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616636 -0.512151 -0.000025 2 6 0 0.829980 0.555195 -0.000021 3 1 0 2.712644 -0.441755 -0.000027 4 1 0 1.225004 -1.538214 -0.000006 5 1 0 1.221612 1.581258 -0.000044 6 6 0 -0.706853 0.456484 0.000009 7 6 0 -1.706395 -0.414705 0.000035 8 1 0 -1.051689 1.499207 -0.000012 9 1 0 -2.761005 -0.108132 0.000037 10 1 0 -1.546771 -1.501306 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0020025 4.9447024 4.1000438 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.054998411199 -0.967824842334 -0.000047657003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.568434856662 1.049165718254 -0.000038756393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 5.126153566194 -0.834795391217 -0.000051096305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.314921675238 -2.906803950973 -0.000010599474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.308511601039 2.988144809974 -0.000083372827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.335759009398 0.862630520641 0.000016404713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.224618568003 -0.783677998965 0.000066255688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.987403652522 2.833090560719 -0.000022788207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -5.217542948440 -0.204339660135 0.000070167421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.922974384267 -2.837056753946 0.000120207369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.6257657939 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.614316536955E-01 A.U. after 13 cycles Convg = 0.2740D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=801501. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 30 RMS=2.30D-02 Max=1.13D-01 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.29D-03 Max=1.86D-02 LinEq1: Iter= 2 NonCon= 30 RMS=3.25D-04 Max=1.49D-03 LinEq1: Iter= 3 NonCon= 30 RMS=5.44D-05 Max=3.54D-04 LinEq1: Iter= 4 NonCon= 25 RMS=8.86D-06 Max=4.09D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-06 Max=4.62D-06 LinEq1: Iter= 6 NonCon= 0 RMS=1.86D-07 Max=6.50D-07 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.01269 -0.94973 -0.79490 -0.67283 -0.60992 Alpha occ. eigenvalues -- -0.54354 -0.53093 -0.45660 -0.43090 -0.42187 Alpha occ. eigenvalues -- -0.35798 Alpha virt. eigenvalues -- 0.01649 0.07273 0.14100 0.19058 0.20931 Alpha virt. eigenvalues -- 0.21435 0.21715 0.22649 0.22990 0.23563 Alpha virt. eigenvalues -- 0.23951 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01269 -0.94973 -0.79490 -0.67283 -0.60992 1 1 C 1S 0.39744 -0.44763 0.38483 -0.22041 0.06864 2 1PX -0.11052 0.03870 0.10972 -0.09366 0.40761 3 1PY 0.11584 -0.10572 -0.13117 0.34269 0.08402 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 C 1S 0.50515 -0.33262 -0.28792 0.30645 -0.05331 6 1PX -0.02122 -0.19598 0.24360 0.19324 0.26020 7 1PY -0.10019 0.10782 -0.23725 0.18309 0.32692 8 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 9 3 H 1S 0.13483 -0.18778 0.23369 -0.15574 0.29964 10 4 H 1S 0.15273 -0.15781 0.22745 -0.27536 -0.10881 11 5 H 1S 0.18632 -0.13369 -0.21099 0.29239 0.23655 12 6 C 1S 0.49708 0.33909 -0.28776 -0.29950 -0.03499 13 1PX 0.01760 -0.25725 -0.23698 0.09051 -0.28241 14 1PY -0.05372 -0.08429 -0.23572 -0.11169 0.33544 15 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 7 C 1S 0.35780 0.49636 0.34515 0.25335 0.00156 17 1PX 0.11867 0.06330 -0.10590 -0.22981 -0.28048 18 1PY 0.09229 0.09933 -0.11799 -0.28462 0.25750 19 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 20 8 H 1S 0.20200 0.15228 -0.21971 -0.21873 0.25822 21 9 H 1S 0.12474 0.21038 0.19740 0.21299 0.21706 22 10 H 1S 0.13134 0.17967 0.21734 0.27071 -0.18658 6 7 8 9 10 O O O O O Eigenvalues -- -0.54354 -0.53093 -0.45660 -0.43090 -0.42187 1 1 C 1S -0.03129 -0.01091 0.02918 0.00000 0.03679 2 1PX 0.05167 0.45548 0.24647 0.00001 -0.28175 3 1PY 0.43765 -0.14922 0.40290 0.00000 0.00041 4 1PZ 0.00000 0.00000 0.00000 0.45838 0.00001 5 2 C 1S -0.01027 -0.03252 -0.06803 0.00001 -0.08862 6 1PX 0.32386 -0.09996 -0.14324 0.00000 0.37288 7 1PY -0.15493 0.37291 -0.37579 0.00001 0.00076 8 1PZ 0.00000 0.00000 0.00002 0.55144 0.00001 9 3 H 1S 0.03122 0.31526 0.22999 0.00000 -0.22083 10 4 H 1S -0.31290 -0.00510 -0.35086 0.00000 0.11144 11 5 H 1S -0.03779 0.21062 -0.37550 0.00000 0.06331 12 6 C 1S 0.04049 0.06420 0.10209 0.00000 -0.05276 13 1PX -0.31555 0.10141 0.19782 0.00002 -0.35432 14 1PY -0.33457 -0.14802 0.26594 -0.00001 0.37586 15 1PZ 0.00001 0.00001 0.00000 0.54014 0.00002 16 7 C 1S -0.02691 0.01642 -0.03561 0.00000 -0.03589 17 1PX 0.41237 0.38869 -0.10055 -0.00001 0.20494 18 1PY 0.28194 -0.32765 -0.28641 0.00003 -0.32318 19 1PZ -0.00001 0.00001 0.00001 0.44051 0.00003 20 8 H 1S -0.14606 -0.08298 0.20847 -0.00002 0.37423 21 9 H 1S -0.24182 -0.31753 -0.00418 0.00001 -0.26773 22 10 H 1S -0.17969 0.27118 0.18852 -0.00002 0.27949 11 12 13 14 15 O V V V V Eigenvalues -- -0.35798 0.01649 0.07273 0.14100 0.19058 1 1 C 1S 0.00000 0.00000 0.00000 0.00060 -0.04367 2 1PX 0.00000 0.00001 0.00000 0.10492 -0.10434 3 1PY 0.00000 0.00000 0.00001 0.00027 -0.25685 4 1PZ -0.54676 0.55783 0.42399 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.30748 -0.08207 6 1PX -0.00001 -0.00001 -0.00001 0.58159 -0.10863 7 1PY -0.00001 -0.00001 -0.00001 0.01824 -0.37036 8 1PZ -0.43024 -0.45742 -0.54917 -0.00001 0.00001 9 3 H 1S 0.00000 0.00000 0.00000 -0.18750 0.17535 10 4 H 1S 0.00000 0.00000 0.00000 0.07411 -0.28630 11 5 H 1S 0.00000 0.00000 0.00000 0.04640 0.45611 12 6 C 1S 0.00000 0.00000 0.00000 0.35461 -0.03154 13 1PX 0.00001 -0.00001 0.00001 0.51074 -0.14977 14 1PY 0.00000 -0.00001 0.00001 -0.19149 -0.37312 15 1PZ 0.44052 -0.44152 0.56502 -0.00001 0.00001 16 7 C 1S 0.00000 0.00000 0.00000 -0.10658 -0.09375 17 1PX 0.00000 0.00000 0.00000 0.00763 -0.13675 18 1PY 0.00002 0.00001 -0.00001 -0.11675 -0.28679 19 1PZ 0.56736 0.53353 -0.44655 0.00001 0.00001 20 8 H 1S -0.00001 0.00000 0.00000 0.11014 0.35467 21 9 H 1S 0.00000 0.00000 0.00000 0.21507 0.02951 22 10 H 1S 0.00000 0.00000 0.00000 -0.07977 -0.21385 16 17 18 19 20 V V V V V Eigenvalues -- 0.20931 0.21435 0.21715 0.22649 0.22990 1 1 C 1S 0.06844 -0.13947 -0.05877 -0.51042 0.10226 2 1PX 0.02339 0.48253 -0.20250 -0.21085 -0.30324 3 1PY -0.31376 -0.37914 -0.13764 -0.08026 -0.26772 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 5 2 C 1S -0.11074 0.49047 0.02987 0.17429 0.03634 6 1PX 0.10581 0.20486 0.02118 0.26364 0.19793 7 1PY -0.32954 -0.22160 0.00089 -0.06014 0.22416 8 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3 H 1S -0.04839 -0.31650 0.24464 0.53556 0.21521 10 4 H 1S -0.34185 -0.05308 -0.15831 0.21007 -0.37638 11 5 H 1S 0.34335 -0.23651 -0.03781 -0.15414 -0.24702 12 6 C 1S 0.11736 -0.20104 -0.31428 0.04699 0.08296 13 1PX 0.11597 0.01629 0.18705 0.04917 0.14121 14 1PY 0.31633 -0.04274 0.17417 -0.13945 0.13961 15 1PZ -0.00001 0.00000 0.00000 0.00000 -0.00001 16 7 C 1S -0.01822 0.12675 -0.01152 -0.12527 0.39359 17 1PX -0.02865 0.04715 0.61767 -0.19186 -0.10213 18 1PY 0.34961 0.03745 0.07268 0.20441 -0.15730 19 1PZ -0.00001 0.00000 -0.00001 0.00000 0.00001 20 8 H 1S -0.34530 0.20628 0.11728 0.10070 -0.11378 21 9 H 1S -0.11396 -0.06805 0.53252 -0.13323 -0.30160 22 10 H 1S 0.37985 -0.06338 -0.02369 0.29001 -0.38194 21 22 V V Eigenvalues -- 0.23563 0.23951 1 1 C 1S 0.07384 -0.36199 2 1PX -0.02595 0.12530 3 1PY 0.18132 0.13955 4 1PZ 0.00000 -0.00001 5 2 C 1S -0.22979 -0.03720 6 1PX -0.09611 0.02734 7 1PY -0.00398 -0.35816 8 1PZ 0.00000 0.00000 9 3 H 1S -0.04095 0.11312 10 4 H 1S 0.08304 0.39248 11 5 H 1S 0.16079 0.27307 12 6 C 1S -0.39472 0.02541 13 1PX 0.39894 0.03712 14 1PY -0.08408 0.33089 15 1PZ 0.00000 -0.00001 16 7 C 1S 0.36725 0.31078 17 1PX -0.01049 0.12372 18 1PY 0.35004 -0.18223 19 1PZ -0.00001 0.00000 20 8 H 1S 0.40561 -0.24580 21 9 H 1S -0.34361 -0.05136 22 10 H 1S 0.04901 -0.37724 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12605 2 1PX 0.03968 1.10185 3 1PY -0.05434 0.04940 1.08485 4 1PZ 0.00000 0.00000 0.00000 1.01811 5 2 C 1S 0.32618 -0.31573 0.40980 0.00000 1.11823 6 1PX 0.29761 -0.11941 0.34697 0.00002 0.01261 7 1PY -0.41492 0.34866 -0.35307 0.00001 0.07096 8 1PZ -0.00001 0.00001 0.00001 0.97601 0.00000 9 3 H 1S 0.55328 0.80862 0.07164 -0.00001 -0.01412 10 4 H 1S 0.55160 -0.30591 -0.75292 0.00001 0.00588 11 5 H 1S -0.01051 0.00741 -0.03153 0.00000 0.57961 12 6 C 1S -0.00457 0.02352 0.00630 0.00000 0.25295 13 1PX -0.01375 0.03396 -0.01213 0.00000 0.44673 14 1PY 0.01397 -0.00212 0.01297 0.00000 -0.05299 15 1PZ 0.00000 0.00000 0.00000 0.01347 -0.00001 16 7 C 1S -0.00918 0.00372 0.00412 0.00000 -0.00166 17 1PX -0.00613 0.00147 0.00134 0.00000 -0.02857 18 1PY 0.00345 -0.00377 -0.00696 -0.00001 0.00498 19 1PZ 0.00000 0.00000 0.00000 -0.21657 0.00000 20 8 H 1S 0.03765 -0.02841 0.03092 0.00000 -0.01860 21 9 H 1S 0.00077 0.00364 -0.00541 0.00000 0.05343 22 10 H 1S 0.00278 -0.00634 0.00354 0.00000 -0.01531 6 7 8 9 10 6 1PX 0.95536 7 1PY 0.02061 1.04528 8 1PZ 0.00000 0.00000 0.97837 9 3 H 1S 0.00410 0.01275 0.00000 0.84824 10 4 H 1S -0.01488 0.01249 0.00000 -0.00604 0.84216 11 5 H 1S 0.26601 0.74680 -0.00001 -0.01772 0.08973 12 6 C 1S -0.48336 -0.06396 0.00001 0.05779 -0.02292 13 1PX -0.67293 -0.07387 0.00002 0.08488 -0.03097 14 1PY 0.06887 0.07683 0.00000 -0.01508 -0.00049 15 1PZ 0.00001 0.00000 0.21666 0.00000 0.00000 16 7 C 1S 0.01986 0.01265 0.00000 0.00155 0.00344 17 1PX 0.05481 0.01058 0.00000 -0.00371 0.00990 18 1PY 0.01283 0.00608 0.00000 -0.00258 -0.00027 19 1PZ 0.00000 0.00000 -0.00237 0.00000 0.00000 20 8 H 1S 0.01588 0.01261 0.00000 -0.01337 0.00734 21 9 H 1S -0.08792 -0.01254 0.00000 0.01164 -0.00520 22 10 H 1S 0.02124 0.00310 0.00000 -0.00357 0.01348 11 12 13 14 15 11 5 H 1S 0.85870 12 6 C 1S -0.03506 1.10952 13 1PX -0.03220 0.01022 0.97025 14 1PY 0.00618 0.03706 -0.03649 1.07279 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97163 16 7 C 1S 0.03500 0.33827 -0.32973 -0.37316 0.00001 17 1PX 0.03893 0.42029 -0.22781 -0.40076 0.00002 18 1PY 0.02785 0.33587 -0.31758 -0.22165 0.00003 19 1PZ 0.00000 -0.00001 0.00002 0.00003 0.97574 20 8 H 1S -0.01156 0.52408 -0.25992 0.79281 -0.00002 21 9 H 1S -0.01207 -0.02266 -0.00517 0.00844 0.00000 22 10 H 1S 0.00084 0.00751 0.00850 0.01781 0.00000 16 17 18 19 20 16 7 C 1S 1.12253 17 1PX -0.05965 1.06805 18 1PY -0.04255 -0.05120 1.10589 19 1PZ 0.00000 0.00000 0.00000 1.03188 20 8 H 1S -0.00254 -0.00407 -0.01241 0.00000 0.87703 21 9 H 1S 0.56508 -0.76039 0.25595 0.00000 -0.03214 22 10 H 1S 0.54405 0.12738 -0.80921 0.00002 0.09277 21 22 21 9 H 1S 0.84452 22 10 H 1S -0.00806 0.84869 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12605 2 1PX 0.00000 1.10185 3 1PY 0.00000 0.00000 1.08485 4 1PZ 0.00000 0.00000 0.00000 1.01811 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11823 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95536 7 1PY 0.00000 1.04528 8 1PZ 0.00000 0.00000 0.97837 9 3 H 1S 0.00000 0.00000 0.00000 0.84824 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84216 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85870 12 6 C 1S 0.00000 1.10952 13 1PX 0.00000 0.00000 0.97025 14 1PY 0.00000 0.00000 0.00000 1.07279 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97163 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12253 17 1PX 0.00000 1.06805 18 1PY 0.00000 0.00000 1.10589 19 1PZ 0.00000 0.00000 0.00000 1.03188 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87703 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84452 22 10 H 1S 0.00000 0.84869 Gross orbital populations: 1 1 1 C 1S 1.12605 2 1PX 1.10185 3 1PY 1.08485 4 1PZ 1.01811 5 2 C 1S 1.11823 6 1PX 0.95536 7 1PY 1.04528 8 1PZ 0.97837 9 3 H 1S 0.84824 10 4 H 1S 0.84216 11 5 H 1S 0.85870 12 6 C 1S 1.10952 13 1PX 0.97025 14 1PY 1.07279 15 1PZ 0.97163 16 7 C 1S 1.12253 17 1PX 1.06805 18 1PY 1.10589 19 1PZ 1.03188 20 8 H 1S 0.87703 21 9 H 1S 0.84452 22 10 H 1S 0.84869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330867 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.097234 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848244 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858700 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124197 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.328359 0.000000 0.000000 0.000000 8 H 0.000000 0.877033 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 10 H 0.000000 0.000000 0.000000 0.848689 Mulliken atomic charges: 1 1 C -0.330867 2 C -0.097234 3 H 0.151756 4 H 0.157841 5 H 0.141300 6 C -0.124197 7 C -0.328359 8 H 0.122967 9 H 0.155483 10 H 0.151311 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021270 2 C 0.044066 6 C -0.001230 7 C -0.021566 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.330867 2 C -0.097234 3 H 0.151756 4 H 0.157841 5 H 0.141300 6 C -0.124197 7 C -0.328359 8 H 0.122967 9 H 0.155483 10 H 0.151311 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021270 2 C 0.044066 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.001230 7 C -0.021566 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0730 Y= 0.1923 Z= 0.0000 Tot= 0.2057 N-N= 6.962576579395D+01 E-N=-1.125345686673D+02 KE=-1.303033267986D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.012690 -0.995089 2 O -0.949726 -0.924768 3 O -0.794896 -0.781967 4 O -0.672830 -0.662599 5 O -0.609920 -0.575147 6 O -0.543540 -0.480827 7 O -0.530931 -0.497119 8 O -0.456599 -0.445614 9 O -0.430900 -0.396420 10 O -0.421866 -0.416293 11 O -0.357984 -0.339323 12 V 0.016491 -0.243329 13 V 0.072732 -0.206316 14 V 0.140995 -0.190367 15 V 0.190580 -0.200427 16 V 0.209313 -0.194173 17 V 0.214348 -0.160627 18 V 0.217148 -0.170538 19 V 0.226493 -0.205185 20 V 0.229895 -0.195906 21 V 0.235632 -0.172973 22 V 0.239511 -0.185512 Total kinetic energy from orbitals=-1.303033267986D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.667 0.550 28.912 -0.001 0.000 4.256 Calling FoFJK, ICntrl= 100147 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 -0.012094129 0.002261178 -0.000001916 2 6 0.006371240 -0.048476566 -0.000000861 3 1 0.001787885 -0.008946391 0.000000887 4 1 0.004632316 0.007555928 0.000000443 5 1 -0.002482617 -0.006878615 -0.000000535 6 6 0.020256393 0.045290277 0.000002734 7 6 -0.027345927 -0.000475249 -0.000001132 8 1 0.007649466 0.002459749 -0.000000055 9 1 -0.007260125 0.007050117 -0.000000092 10 1 0.008485497 0.000159572 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.048476566 RMS 0.014382603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049545872 RMS 0.012965336 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00063 0.01601 0.02063 0.02303 0.02573 Eigenvalues --- 0.04660 0.04786 0.08425 0.08508 0.09702 Eigenvalues --- 0.10067 0.10603 0.10662 0.13006 0.13409 Eigenvalues --- 0.25830 0.25954 0.26351 0.26778 0.26945 Eigenvalues --- 0.27249 0.31631 0.79420 0.79973 RFO step: Lambda=-2.82204329D-02 EMin=-6.34914536D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.17836472 RMS(Int)= 0.03062207 Iteration 2 RMS(Cart)= 0.04329117 RMS(Int)= 0.00080070 Iteration 3 RMS(Cart)= 0.00144776 RMS(Int)= 0.00002534 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00574 0.00000 0.01278 0.01278 2.51840 R2 2.07542 -0.00894 0.00000 -0.02265 -0.02265 2.05277 R3 2.07542 -0.00870 0.00000 -0.02160 -0.02160 2.05382 R4 2.07542 -0.00674 0.00000 -0.00603 -0.00603 2.06939 R5 2.91018 -0.04955 0.00000 -0.11739 -0.11739 2.79279 R6 2.50562 0.00008 0.00000 0.00851 0.00851 2.51413 R7 2.07542 0.00792 0.00000 -0.00418 -0.00418 2.07124 R8 2.07542 -0.01010 0.00000 -0.02310 -0.02310 2.05233 R9 2.07542 -0.00812 0.00000 -0.02168 -0.02168 2.05373 A1 2.14180 0.00133 0.00000 0.00541 0.00541 2.14721 A2 2.14183 0.00112 0.00000 0.00732 0.00731 2.14914 A3 1.99956 -0.00244 0.00000 -0.01273 -0.01273 1.98682 A4 2.14183 0.00213 0.00000 -0.02175 -0.02177 2.12006 A5 2.14180 0.00162 0.00000 0.01774 0.01772 2.15952 A6 1.99956 -0.00375 0.00000 0.00401 0.00399 2.00354 A7 2.48884 -0.04147 0.00000 -0.21508 -0.21508 2.27376 A8 1.82604 0.01933 0.00000 0.12251 0.12251 1.94855 A9 1.96831 0.02213 0.00000 0.09256 0.09256 2.06086 A10 2.14180 -0.00094 0.00000 0.00402 0.00402 2.14582 A11 2.14183 0.00305 0.00000 0.00766 0.00766 2.14949 A12 1.99956 -0.00211 0.00000 -0.01169 -0.01169 1.98786 D1 0.00003 0.00000 0.00000 0.00865 0.00869 0.00872 D2 -3.14157 0.00000 0.00000 0.02181 0.02177 -3.11981 D3 -3.14159 0.00000 0.00000 0.00307 0.00312 -3.13847 D4 0.00000 0.00000 0.00000 0.01624 0.01619 0.01619 D5 0.00000 0.00000 0.00000 -0.26918 -0.26923 -0.26923 D6 -3.14158 0.00000 0.00000 -0.27577 -0.27582 2.86579 D7 3.14159 0.00000 0.00000 -0.25700 -0.25695 2.88463 D8 0.00001 0.00000 0.00000 -0.26359 -0.26353 -0.26352 D9 -3.14158 0.00000 0.00000 -0.00767 -0.00768 3.13393 D10 0.00002 0.00000 0.00000 -0.01236 -0.01236 -0.01234 D11 0.00000 0.00000 0.00000 -0.00075 -0.00075 -0.00075 D12 -3.14159 0.00000 0.00000 -0.00543 -0.00543 3.13617 Item Value Threshold Converged? Maximum Force 0.049546 0.000450 NO RMS Force 0.012965 0.000300 NO Maximum Displacement 0.469815 0.001800 NO RMS Displacement 0.204646 0.001200 NO Predicted change in Energy=-1.425947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693413 -0.747567 -0.045715 2 6 0 -0.374964 -0.912875 0.056284 3 1 0 -2.173754 0.225431 0.004771 4 1 0 -2.386020 -1.572258 -0.191963 5 1 0 0.297963 -0.062092 0.206356 6 6 0 0.297135 -2.225797 -0.036704 7 6 0 -0.203170 -3.455849 0.045036 8 1 0 1.374724 -2.117291 -0.205113 9 1 0 0.407340 -4.349201 -0.048193 10 1 0 -1.257231 -3.658732 0.215051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332681 0.000000 3 H 1.086279 2.129328 0.000000 4 H 1.086834 2.130906 1.820837 0.000000 5 H 2.121084 1.095074 2.496536 3.105323 0.000000 6 C 2.479421 1.477880 3.480737 2.765961 2.177315 7 C 3.092548 2.548795 4.175721 2.892909 3.434348 8 H 3.363780 2.140176 4.257240 3.800057 2.356388 9 H 4.169525 3.525798 5.252819 3.941439 4.296053 10 H 2.955187 2.888482 3.996367 2.406907 3.918485 6 7 8 9 10 6 C 0.000000 7 C 1.330418 0.000000 8 H 1.096053 2.084241 0.000000 9 H 2.126293 1.086044 2.437597 0.000000 10 H 2.129022 1.086789 3.078922 1.821219 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528265 -0.515037 0.038229 2 6 0 0.760818 0.570520 -0.054674 3 1 0 2.612526 -0.480132 -0.017980 4 1 0 1.127879 -1.515136 0.182106 5 1 0 1.193469 1.565570 -0.202573 6 6 0 -0.713385 0.544431 0.046194 7 6 0 -1.563155 -0.475969 -0.035579 8 1 0 -1.124378 1.545293 0.221386 9 1 0 -2.638249 -0.358730 0.064016 10 1 0 -1.246502 -1.500531 -0.211974 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5572896 5.6077988 4.4712113 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4676296834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.479706580526E-01 A.U. after 13 cycles Convg = 0.9308D-08 -V/T = 1.0037 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 -0.004311021 0.001395219 -0.000322005 2 6 -0.000387596 -0.011145422 0.000717931 3 1 0.000720551 -0.003154672 -0.000000255 4 1 0.001188135 0.002920618 0.000182604 5 1 -0.000689316 -0.001638602 -0.000223043 6 6 0.010013587 0.010327811 -0.001838478 7 6 -0.009782001 -0.001073929 0.001763041 8 1 0.002600832 0.000575902 -0.000286063 9 1 -0.002255150 0.002446954 0.000438982 10 1 0.002901978 -0.000653880 -0.000432714 ------------------------------------------------------------------- Cartesian Forces: Max 0.011145422 RMS 0.004110646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013697655 RMS 0.003620581 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-02 DEPred=-1.43D-02 R= 9.44D-01 SS= 1.41D+00 RLast= 6.10D-01 DXNew= 5.0454D-01 1.8304D+00 Trust test= 9.44D-01 RLast= 6.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00064 0.01601 0.02063 0.02303 0.02573 Eigenvalues --- 0.04660 0.04786 0.08426 0.08502 0.10026 Eigenvalues --- 0.10190 0.10621 0.10981 0.13219 0.13464 Eigenvalues --- 0.25876 0.25973 0.26615 0.26784 0.26807 Eigenvalues --- 0.27366 0.33932 0.79634 0.79990 RFO step: Lambda=-1.93393159D-03 EMin=-6.40844583D-04 Quartic linear search produced a step of 0.33869. Iteration 1 RMS(Cart)= 0.13012755 RMS(Int)= 0.07455018 Iteration 2 RMS(Cart)= 0.10675479 RMS(Int)= 0.00684012 Iteration 3 RMS(Cart)= 0.01069613 RMS(Int)= 0.00006530 Iteration 4 RMS(Cart)= 0.00006382 RMS(Int)= 0.00004757 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51840 0.00253 0.00433 0.00018 0.00451 2.52291 R2 2.05277 -0.00314 -0.00767 -0.00415 -0.01182 2.04095 R3 2.05382 -0.00300 -0.00731 -0.00469 -0.01201 2.04181 R4 2.06939 -0.00173 -0.00204 0.00011 -0.00193 2.06746 R5 2.79279 -0.00872 -0.03976 0.01881 -0.02095 2.77184 R6 2.51413 0.00288 0.00288 0.00430 0.00718 2.52130 R7 2.07124 0.00266 -0.00141 -0.00489 -0.00630 2.06494 R8 2.05233 -0.00332 -0.00782 -0.00383 -0.01165 2.04067 R9 2.05373 -0.00276 -0.00734 -0.00461 -0.01196 2.04178 A1 2.14721 0.00033 0.00183 -0.00047 0.00135 2.14856 A2 2.14914 0.00083 0.00248 0.00772 0.01019 2.15933 A3 1.98682 -0.00116 -0.00431 -0.00721 -0.01153 1.97529 A4 2.12006 -0.00056 -0.00737 -0.00601 -0.01347 2.10659 A5 2.15952 0.00209 0.00600 0.01325 0.01917 2.17868 A6 2.00354 -0.00154 0.00135 -0.00694 -0.00568 1.99786 A7 2.27376 -0.01370 -0.07285 -0.03637 -0.10932 2.16443 A8 1.94855 0.00652 0.04149 0.01460 0.05598 2.00453 A9 2.06086 0.00717 0.03135 0.02193 0.05317 2.11403 A10 2.14582 -0.00013 0.00136 0.00196 0.00332 2.14913 A11 2.14949 0.00129 0.00260 0.00540 0.00799 2.15748 A12 1.98786 -0.00116 -0.00396 -0.00733 -0.01129 1.97657 D1 0.00872 -0.00016 0.00294 -0.02778 -0.02486 -0.01613 D2 -3.11981 -0.00025 0.00737 -0.05677 -0.04938 3.11400 D3 -3.13847 -0.00014 0.00106 -0.01696 -0.01592 3.12880 D4 0.01619 -0.00023 0.00548 -0.04594 -0.04044 -0.02425 D5 -0.26923 -0.00023 -0.09119 0.49652 0.40539 0.13616 D6 2.86579 0.00003 -0.09342 0.52623 0.43279 -2.98460 D7 2.88463 -0.00031 -0.08703 0.46929 0.38229 -3.01626 D8 -0.26352 -0.00005 -0.08926 0.49900 0.40969 0.14616 D9 3.13393 0.00021 -0.00260 0.02871 0.02615 -3.12311 D10 -0.01234 0.00010 -0.00419 0.03671 0.03256 0.02022 D11 -0.00075 -0.00005 -0.00025 -0.00255 -0.00285 -0.00360 D12 3.13617 -0.00016 -0.00184 0.00545 0.00357 3.13974 Item Value Threshold Converged? Maximum Force 0.013698 0.000450 NO RMS Force 0.003621 0.000300 NO Maximum Displacement 0.639638 0.001800 NO RMS Displacement 0.226270 0.001200 NO Predicted change in Energy=-1.452934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685696 -0.804506 0.037344 2 6 0 -0.358310 -0.931822 -0.027737 3 1 0 -2.187495 0.151853 0.032058 4 1 0 -2.366011 -1.641314 0.103391 5 1 0 0.284250 -0.049766 -0.105502 6 6 0 0.363709 -2.208052 0.009866 7 6 0 -0.229008 -3.402504 -0.036009 8 1 0 1.449029 -2.119171 0.100519 9 1 0 0.315630 -4.333873 0.009312 10 1 0 -1.297487 -3.537077 -0.123431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335065 0.000000 3 H 1.080024 2.126933 0.000000 4 H 1.080481 2.133411 1.803442 0.000000 5 H 2.114409 1.094053 2.483767 3.098475 0.000000 6 C 2.484100 1.466795 3.475383 2.789500 2.162827 7 C 2.979414 2.474077 4.058787 2.772725 3.392508 8 H 3.399828 2.166269 4.287953 3.844852 2.383609 9 H 4.057403 3.468360 5.136914 3.801305 4.285760 10 H 2.764688 2.771023 3.797959 2.187946 3.829302 6 7 8 9 10 6 C 0.000000 7 C 1.334216 0.000000 8 H 1.092720 2.116929 0.000000 9 H 2.126365 1.079877 2.489541 0.000000 10 H 2.131583 1.080462 3.099025 1.804065 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492068 -0.511068 -0.022240 2 6 0 0.729262 0.583339 0.030665 3 1 0 2.571489 -0.479083 -0.005495 4 1 0 1.097376 -1.514672 -0.088856 5 1 0 1.181777 1.576286 0.109658 6 6 0 -0.736560 0.586188 -0.022670 7 6 0 -1.487054 -0.516146 0.019188 8 1 0 -1.190566 1.575170 -0.121812 9 1 0 -2.565286 -0.498690 -0.037762 10 1 0 -1.081088 -1.512884 0.114612 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4544247 5.9635346 4.6238666 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8132366619 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.470023468529E-01 A.U. after 13 cycles Convg = 0.8853D-08 -V/T = 1.0036 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 -0.000377442 0.001042178 -0.000010217 2 6 0.000500476 0.001896755 -0.000270992 3 1 -0.000084956 0.000119110 -0.000518031 4 1 -0.000294395 -0.000029373 0.000484766 5 1 -0.000137876 0.000286730 0.000168834 6 6 -0.000803445 0.000215405 0.001354751 7 6 0.001058365 -0.002640184 -0.000374295 8 1 0.000343416 -0.000139087 -0.000513906 9 1 0.000075998 -0.000303384 -0.000261315 10 1 -0.000280141 -0.000448150 -0.000059596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640184 RMS 0.000763779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004062309 RMS 0.001239634 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.68D-04 DEPred=-1.45D-03 R= 6.66D-01 SS= 1.41D+00 RLast= 8.32D-01 DXNew= 8.4853D-01 2.4963D+00 Trust test= 6.66D-01 RLast= 8.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00070 0.01623 0.02071 0.02306 0.02578 Eigenvalues --- 0.04663 0.04786 0.08408 0.08478 0.10021 Eigenvalues --- 0.10403 0.10621 0.12166 0.12795 0.14688 Eigenvalues --- 0.25826 0.25940 0.26289 0.26790 0.27007 Eigenvalues --- 0.27609 0.35439 0.79855 0.80055 RFO step: Lambda=-7.10443463D-04 EMin=-6.96415510D-04 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.47D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.94D-05. Quartic linear search produced a step of -0.18045. Iteration 1 RMS(Cart)= 0.10759443 RMS(Int)= 0.01067145 Iteration 2 RMS(Cart)= 0.01692180 RMS(Int)= 0.00011732 Iteration 3 RMS(Cart)= 0.00015684 RMS(Int)= 0.00000840 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52291 0.00086 -0.00081 -0.00022 -0.00103 2.52187 R2 2.04095 0.00015 0.00213 0.00044 0.00258 2.04353 R3 2.04181 0.00024 0.00217 0.00045 0.00261 2.04443 R4 2.06746 0.00014 0.00035 -0.00003 0.00032 2.06778 R5 2.77184 0.00308 0.00378 0.00074 0.00452 2.77636 R6 2.52130 0.00268 -0.00130 -0.00047 -0.00177 2.51954 R7 2.06494 0.00029 0.00114 -0.00016 0.00098 2.06592 R8 2.04067 0.00029 0.00210 0.00040 0.00251 2.04318 R9 2.04178 0.00034 0.00216 0.00044 0.00260 2.04438 A1 2.14856 -0.00016 -0.00024 0.00003 -0.00021 2.14835 A2 2.15933 0.00031 -0.00184 -0.00056 -0.00240 2.15694 A3 1.97529 -0.00014 0.00208 0.00051 0.00259 1.97788 A4 2.10659 -0.00124 0.00243 0.00108 0.00351 2.11010 A5 2.17868 0.00190 -0.00346 -0.00171 -0.00517 2.17351 A6 1.99786 -0.00066 0.00102 0.00050 0.00152 1.99938 A7 2.16443 0.00406 0.01973 0.00202 0.02176 2.18620 A8 2.00453 -0.00185 -0.01010 -0.00130 -0.01138 1.99315 A9 2.11403 -0.00220 -0.00959 -0.00090 -0.01048 2.10355 A10 2.14913 -0.00013 -0.00060 0.00004 -0.00056 2.14858 A11 2.15748 0.00048 -0.00144 -0.00071 -0.00215 2.15533 A12 1.97657 -0.00035 0.00204 0.00066 0.00269 1.97926 D1 -0.01613 0.00037 0.00449 -0.01108 -0.00659 -0.02272 D2 3.11400 0.00051 0.00891 -0.02607 -0.01717 3.09683 D3 3.12880 0.00032 0.00287 -0.00474 -0.00186 3.12694 D4 -0.02425 0.00047 0.00730 -0.01973 -0.01244 -0.03670 D5 0.13616 0.00043 -0.07315 0.30134 0.22817 0.36433 D6 -2.98460 -0.00028 -0.07810 0.31120 0.23311 -2.75150 D7 -3.01626 0.00057 -0.06899 0.28719 0.21820 -2.79806 D8 0.14616 -0.00015 -0.07393 0.29705 0.22314 0.36930 D9 -3.12311 -0.00061 -0.00472 0.01074 0.00601 -3.11710 D10 0.02022 -0.00035 -0.00588 0.01601 0.01012 0.03035 D11 -0.00360 0.00016 0.00051 0.00028 0.00081 -0.00279 D12 3.13974 0.00042 -0.00064 0.00556 0.00492 -3.13853 Item Value Threshold Converged? Maximum Force 0.004062 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.349687 0.001800 NO RMS Displacement 0.122285 0.001200 NO Predicted change in Energy=-2.385597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685779 -0.783740 0.083493 2 6 0 -0.368612 -0.933307 -0.070260 3 1 0 -2.180580 0.176582 0.034991 4 1 0 -2.362970 -1.605304 0.275519 5 1 0 0.274376 -0.072345 -0.276742 6 6 0 0.343008 -2.213683 0.042643 7 6 0 -0.215216 -3.418084 -0.081633 8 1 0 1.407815 -2.116012 0.270275 9 1 0 0.338552 -4.339973 0.030000 10 1 0 -1.261985 -3.570365 -0.308477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334518 0.000000 3 H 1.081388 2.127477 0.000000 4 H 1.081863 2.132746 1.807274 0.000000 5 H 2.116143 1.094223 2.487157 3.100089 0.000000 6 C 2.482414 1.469188 3.475906 2.783284 2.166113 7 C 3.021521 2.489534 4.098522 2.833121 3.386996 8 H 3.373450 2.161122 4.264730 3.805216 2.400101 9 H 4.092380 3.480734 5.171588 3.851871 4.279119 10 H 2.845790 2.794448 3.873164 2.326947 3.820675 6 7 8 9 10 6 C 0.000000 7 C 1.333282 0.000000 8 H 1.093239 2.110323 0.000000 9 H 2.126332 1.081203 2.479327 0.000000 10 H 2.130697 1.081838 3.094823 1.807922 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507317 -0.507095 -0.054903 2 6 0 0.734007 0.572492 0.077087 3 1 0 2.585913 -0.472839 0.014776 4 1 0 1.121892 -1.499232 -0.248658 5 1 0 1.170186 1.553957 0.286371 6 6 0 -0.728312 0.571907 -0.064813 7 6 0 -1.512362 -0.500304 0.050383 8 1 0 -1.155452 1.548717 -0.306815 9 1 0 -2.584749 -0.464727 -0.082736 10 1 0 -1.141693 -1.487877 0.290542 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8451752 5.8195374 4.5923378 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7027109622 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.468016417360E-01 A.U. after 13 cycles Convg = 0.4392D-08 -V/T = 1.0036 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 -0.000823175 0.000593124 0.000113217 2 6 0.000196545 -0.000550529 -0.000469041 3 1 0.000045073 -0.000680997 -0.000712136 4 1 0.000178928 0.000659622 0.000581282 5 1 -0.000073534 -0.000139786 0.000221102 6 6 0.000775615 0.001654423 0.002117378 7 6 -0.001364051 -0.001696667 -0.000993385 8 1 0.000972203 0.000249634 -0.000477269 9 1 -0.000353828 0.000331951 -0.000452081 10 1 0.000446225 -0.000420776 0.000070935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117378 RMS 0.000797079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002273440 RMS 0.000660310 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.01845 0.02204 0.02406 0.02843 Eigenvalues --- 0.04730 0.04801 0.08424 0.08513 0.10206 Eigenvalues --- 0.10431 0.10676 0.12999 0.13649 0.20440 Eigenvalues --- 0.25885 0.25978 0.26692 0.26810 0.27150 Eigenvalues --- 0.31100 0.78495 0.80062 1.55265 RFO step: Lambda=-2.86068654D-04 EMin= 1.77499485D-04 Quartic linear search produced a step of 0.44437. Iteration 1 RMS(Cart)= 0.11265269 RMS(Int)= 0.02246394 Iteration 2 RMS(Cart)= 0.03588661 RMS(Int)= 0.00052772 Iteration 3 RMS(Cart)= 0.00075130 RMS(Int)= 0.00008969 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52187 0.00065 -0.00046 0.00006 -0.00040 2.52148 R2 2.04353 -0.00059 0.00114 -0.00070 0.00045 2.04397 R3 2.04443 -0.00051 0.00116 -0.00067 0.00049 2.04492 R4 2.06778 -0.00019 0.00014 0.00044 0.00058 2.06836 R5 2.77636 0.00015 0.00201 0.00185 0.00386 2.78022 R6 2.51954 0.00227 -0.00078 0.00184 0.00105 2.52059 R7 2.06592 0.00087 0.00044 0.00293 0.00337 2.06929 R8 2.04318 -0.00051 0.00111 -0.00039 0.00072 2.04390 R9 2.04438 -0.00039 0.00115 -0.00064 0.00051 2.04489 A1 2.14835 0.00000 -0.00010 -0.00026 -0.00035 2.14799 A2 2.15694 0.00030 -0.00106 0.00167 0.00060 2.15754 A3 1.97788 -0.00030 0.00115 -0.00143 -0.00028 1.97760 A4 2.11010 -0.00053 0.00156 -0.00248 -0.00092 2.10918 A5 2.17351 0.00109 -0.00230 0.00523 0.00293 2.17644 A6 1.99938 -0.00056 0.00068 -0.00272 -0.00205 1.99733 A7 2.18620 -0.00049 0.00967 0.00987 0.01924 2.20544 A8 1.99315 0.00008 -0.00506 -0.00512 -0.01048 1.98267 A9 2.10355 0.00042 -0.00466 -0.00369 -0.00864 2.09491 A10 2.14858 -0.00005 -0.00025 -0.00066 -0.00091 2.14766 A11 2.15533 0.00052 -0.00096 0.00342 0.00246 2.15779 A12 1.97926 -0.00047 0.00120 -0.00277 -0.00157 1.97769 D1 -0.02272 0.00054 -0.00293 0.02417 0.02124 -0.00148 D2 3.09683 0.00079 -0.00763 0.02633 0.01870 3.11552 D3 3.12694 0.00045 -0.00083 0.02575 0.02492 -3.13133 D4 -0.03670 0.00070 -0.00553 0.02791 0.02237 -0.01432 D5 0.36433 0.00061 0.10139 0.18235 0.28375 0.64808 D6 -2.75150 -0.00036 0.10359 0.13489 0.23847 -2.51303 D7 -2.79806 0.00084 0.09696 0.18438 0.28135 -2.51670 D8 0.36930 -0.00013 0.09916 0.13692 0.23608 0.60538 D9 -3.11710 -0.00083 0.00267 -0.03927 -0.03660 3.12948 D10 0.03035 -0.00049 0.00450 -0.03630 -0.03180 -0.00145 D11 -0.00279 0.00020 0.00036 0.01098 0.01133 0.00854 D12 -3.13853 0.00053 0.00219 0.01395 0.01613 -3.12239 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.415429 0.001800 NO RMS Displacement 0.147106 0.001200 NO Predicted change in Energy=-2.852574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688425 -0.744663 0.136714 2 6 0 -0.391846 -0.947105 -0.104696 3 1 0 -2.171280 0.213760 0.001858 4 1 0 -2.358480 -1.514986 0.495354 5 1 0 0.247205 -0.131791 -0.458070 6 6 0 0.307820 -2.225668 0.095967 7 6 0 -0.186568 -3.442600 -0.135948 8 1 0 1.336037 -2.111116 0.454737 9 1 0 0.381252 -4.349710 0.020756 10 1 0 -1.187104 -3.622352 -0.506861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334308 0.000000 3 H 1.081624 2.127286 0.000000 4 H 1.082124 2.133119 1.807524 0.000000 5 H 2.115666 1.094530 2.485963 3.100297 0.000000 6 C 2.485966 1.471231 3.479311 2.788141 2.166784 7 C 3.099804 2.504119 4.162577 2.971774 3.354605 8 H 3.334022 2.157189 4.232189 3.742523 2.436493 9 H 4.158530 3.491581 5.228866 3.970772 4.247127 10 H 2.991087 2.819773 3.992888 2.611043 3.774075 6 7 8 9 10 6 C 0.000000 7 C 1.333839 0.000000 8 H 1.095021 2.107151 0.000000 9 H 2.126641 1.081584 2.472097 0.000000 10 H 2.132821 1.082109 3.094310 1.807532 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542866 -0.488623 -0.084763 2 6 0 0.731197 0.549195 0.126202 3 1 0 2.610152 -0.447424 0.085865 4 1 0 1.204696 -1.448760 -0.451875 5 1 0 1.123886 1.503931 0.489893 6 6 0 -0.718722 0.542769 -0.123227 7 6 0 -1.552315 -0.477652 0.084116 8 1 0 -1.103258 1.497031 -0.498176 9 1 0 -2.615025 -0.419739 -0.108538 10 1 0 -1.238602 -1.439170 0.468860 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6457409 5.5630572 4.5434528 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5181679651 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.466465733379E-01 A.U. after 13 cycles Convg = 0.6355D-08 -V/T = 1.0036 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 0.000095022 -0.000542743 0.000267931 2 6 -0.001310638 -0.002084005 0.000170036 3 1 0.000131075 -0.000769182 -0.000117690 4 1 0.000512604 0.000411160 -0.000222134 5 1 0.000250129 -0.000595518 -0.000158348 6 6 0.002229075 0.000790466 0.000044503 7 6 -0.002404026 0.001442892 -0.000891726 8 1 0.000471005 0.000544492 0.000623381 9 1 -0.000497991 0.000601483 -0.000081678 10 1 0.000523746 0.000200955 0.000365725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404026 RMS 0.000898798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005214449 RMS 0.001328839 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.55D-04 DEPred=-2.85D-04 R= 5.44D-01 SS= 1.41D+00 RLast= 5.27D-01 DXNew= 1.4270D+00 1.5805D+00 Trust test= 5.44D-01 RLast= 5.27D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.01415 0.02015 0.02349 0.02538 Eigenvalues --- 0.04665 0.04811 0.08417 0.08511 0.10301 Eigenvalues --- 0.10501 0.10684 0.12981 0.13880 0.20551 Eigenvalues --- 0.25885 0.25978 0.26752 0.26846 0.27147 Eigenvalues --- 0.30784 0.77201 0.80163 1.64532 RFO step: Lambda=-6.25810211D-05 EMin= 6.26190772D-04 Quartic linear search produced a step of -0.21080. Iteration 1 RMS(Cart)= 0.05387744 RMS(Int)= 0.00118791 Iteration 2 RMS(Cart)= 0.00166095 RMS(Int)= 0.00001934 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52148 -0.00087 0.00008 -0.00025 -0.00017 2.52131 R2 2.04397 -0.00073 -0.00009 -0.00169 -0.00179 2.04219 R3 2.04492 -0.00068 -0.00010 -0.00114 -0.00125 2.04367 R4 2.06836 -0.00025 -0.00012 0.00005 -0.00007 2.06829 R5 2.78022 -0.00295 -0.00081 0.00071 -0.00011 2.78012 R6 2.52059 -0.00106 -0.00022 0.00127 0.00105 2.52164 R7 2.06929 0.00070 -0.00071 0.00105 0.00034 2.06963 R8 2.04390 -0.00078 -0.00015 -0.00143 -0.00158 2.04232 R9 2.04489 -0.00064 -0.00011 -0.00111 -0.00121 2.04368 A1 2.14799 0.00029 0.00007 0.00094 0.00101 2.14901 A2 2.15754 -0.00026 -0.00013 0.00030 0.00017 2.15771 A3 1.97760 -0.00003 0.00006 -0.00120 -0.00115 1.97645 A4 2.10918 0.00122 0.00019 0.00042 0.00059 2.10976 A5 2.17644 -0.00127 -0.00062 0.00334 0.00270 2.17914 A6 1.99733 0.00005 0.00043 -0.00351 -0.00310 1.99424 A7 2.20544 -0.00521 -0.00406 -0.00810 -0.01210 2.19334 A8 1.98267 0.00210 0.00221 0.00235 0.00462 1.98729 A9 2.09491 0.00312 0.00182 0.00551 0.00739 2.10230 A10 2.14766 0.00019 0.00019 0.00077 0.00096 2.14862 A11 2.15779 -0.00020 -0.00052 0.00138 0.00086 2.15865 A12 1.97769 0.00001 0.00033 -0.00213 -0.00180 1.97589 D1 -0.00148 0.00008 -0.00448 0.01382 0.00933 0.00785 D2 3.11552 0.00038 -0.00394 0.02716 0.02323 3.13875 D3 -3.13133 -0.00014 -0.00525 0.00994 0.00468 -3.12664 D4 -0.01432 0.00015 -0.00472 0.02329 0.01858 0.00426 D5 0.64808 -0.00024 -0.05981 -0.04005 -0.09986 0.54822 D6 -2.51303 0.00004 -0.05027 -0.05448 -0.10474 -2.61777 D7 -2.51670 0.00006 -0.05931 -0.02742 -0.08674 -2.60344 D8 0.60538 0.00033 -0.04976 -0.04185 -0.09162 0.51376 D9 3.12948 0.00019 0.00772 -0.01550 -0.00779 3.12169 D10 -0.00145 0.00000 0.00670 -0.01761 -0.01091 -0.01236 D11 0.00854 -0.00008 -0.00239 -0.00017 -0.00256 0.00598 D12 -3.12239 -0.00027 -0.00340 -0.00228 -0.00568 -3.12807 Item Value Threshold Converged? Maximum Force 0.005214 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.148472 0.001800 NO RMS Displacement 0.053699 0.001200 NO Predicted change in Energy=-5.121826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688964 -0.759859 0.117854 2 6 0 -0.382629 -0.942286 -0.083025 3 1 0 -2.179199 0.194191 -0.013778 4 1 0 -2.361807 -1.545449 0.433598 5 1 0 0.260072 -0.111049 -0.389451 6 6 0 0.323765 -2.221409 0.087882 7 6 0 -0.198207 -3.432093 -0.118028 8 1 0 1.370899 -2.112397 0.389696 9 1 0 0.365265 -4.346303 0.003356 10 1 0 -1.220585 -3.599577 -0.428293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334220 0.000000 3 H 1.080679 2.126979 0.000000 4 H 1.081464 2.132569 1.805501 0.000000 5 H 2.115905 1.094494 2.486835 3.099865 0.000000 6 C 2.487590 1.471175 3.479984 2.790831 2.164607 7 C 3.069012 2.496873 4.133417 2.923163 3.363484 8 H 3.356489 2.160436 4.252804 3.775772 2.417933 9 H 4.134677 3.486278 5.204870 3.932787 4.254731 10 H 2.929447 2.807592 3.934900 2.502936 3.789945 6 7 8 9 10 6 C 0.000000 7 C 1.334395 0.000000 8 H 1.095201 2.112221 0.000000 9 H 2.126979 1.080747 2.480100 0.000000 10 H 2.133260 1.081467 3.097838 1.805226 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530589 -0.494018 -0.073922 2 6 0 0.730980 0.558970 0.104921 3 1 0 2.598475 -0.458979 0.088124 4 1 0 1.180047 -1.463635 -0.400306 5 1 0 1.136306 1.524429 0.423537 6 6 0 -0.724785 0.554921 -0.107419 7 6 0 -1.534807 -0.489690 0.074963 8 1 0 -1.129599 1.523267 -0.420304 9 1 0 -2.603752 -0.441366 -0.076813 10 1 0 -1.193341 -1.464815 0.394499 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2856694 5.6622804 4.5607011 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5825059924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.466071891497E-01 A.U. after 12 cycles Convg = 0.8021D-08 -V/T = 1.0036 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 -0.000047862 -0.000518826 0.000223787 2 6 -0.000230037 -0.001859283 -0.000229721 3 1 0.000086804 -0.000189489 0.000183109 4 1 0.000222395 0.000163307 -0.000144745 5 1 0.000009294 -0.000272037 -0.000125994 6 6 0.001216920 0.000905680 -0.000247176 7 6 -0.001309856 0.001238244 -0.000219375 8 1 -0.000068703 0.000079516 0.000431074 9 1 -0.000187538 0.000264076 0.000119905 10 1 0.000308584 0.000188812 0.000009136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859283 RMS 0.000584655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003070440 RMS 0.000838551 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -3.94D-05 DEPred=-5.12D-05 R= 7.69D-01 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.4000D+00 5.8733D-01 Trust test= 7.69D-01 RLast= 1.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.01763 0.01963 0.02391 0.02496 Eigenvalues --- 0.04707 0.04779 0.08432 0.08516 0.09791 Eigenvalues --- 0.10407 0.10683 0.12809 0.13763 0.20293 Eigenvalues --- 0.25891 0.25986 0.26611 0.26800 0.27154 Eigenvalues --- 0.31017 0.77438 0.79771 1.11412 RFO step: Lambda=-5.98968886D-05 EMin= 1.08327332D-03 Quartic linear search produced a step of -0.13776. Iteration 1 RMS(Cart)= 0.04016753 RMS(Int)= 0.00074138 Iteration 2 RMS(Cart)= 0.00096965 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52131 -0.00029 0.00002 -0.00158 -0.00156 2.51975 R2 2.04219 -0.00023 0.00025 0.00094 0.00119 2.04338 R3 2.04367 -0.00030 0.00017 0.00152 0.00169 2.04536 R4 2.06829 -0.00017 0.00001 -0.00031 -0.00030 2.06799 R5 2.78012 -0.00234 0.00001 0.00336 0.00338 2.78350 R6 2.52164 -0.00106 -0.00014 -0.00175 -0.00189 2.51975 R7 2.06963 0.00006 -0.00005 -0.00070 -0.00075 2.06888 R8 2.04232 -0.00031 0.00022 0.00090 0.00112 2.04344 R9 2.04368 -0.00032 0.00017 0.00153 0.00170 2.04537 A1 2.14901 0.00011 -0.00014 0.00155 0.00141 2.15042 A2 2.15771 -0.00012 -0.00002 -0.00378 -0.00380 2.15391 A3 1.97645 0.00001 0.00016 0.00223 0.00239 1.97884 A4 2.10976 0.00067 -0.00008 0.00860 0.00852 2.11828 A5 2.17914 -0.00098 -0.00037 -0.00947 -0.00984 2.16930 A6 1.99424 0.00031 0.00043 0.00093 0.00136 1.99559 A7 2.19334 -0.00307 0.00167 -0.00258 -0.00092 2.19242 A8 1.98729 0.00145 -0.00064 -0.00121 -0.00186 1.98543 A9 2.10230 0.00163 -0.00102 0.00396 0.00293 2.10523 A10 2.14862 0.00007 -0.00013 0.00156 0.00143 2.15005 A11 2.15865 -0.00017 -0.00012 -0.00402 -0.00413 2.15451 A12 1.97589 0.00011 0.00025 0.00245 0.00270 1.97859 D1 0.00785 -0.00009 -0.00129 0.00504 0.00375 0.01160 D2 3.13875 -0.00016 -0.00320 0.01180 0.00860 -3.13583 D3 -3.12664 -0.00002 -0.00065 0.00434 0.00369 -3.12295 D4 0.00426 -0.00009 -0.00256 0.01110 0.00854 0.01280 D5 0.54822 0.00001 0.01376 0.05270 0.06647 0.61469 D6 -2.61777 0.00035 0.01443 0.06102 0.07544 -2.54233 D7 -2.60344 -0.00006 0.01195 0.05911 0.07106 -2.53238 D8 0.51376 0.00028 0.01262 0.06743 0.08004 0.59379 D9 3.12169 0.00031 0.00107 0.00533 0.00641 3.12811 D10 -0.01236 0.00025 0.00150 0.00591 0.00742 -0.00494 D11 0.00598 -0.00004 0.00035 -0.00342 -0.00307 0.00292 D12 -3.12807 -0.00010 0.00078 -0.00284 -0.00206 -3.13013 Item Value Threshold Converged? Maximum Force 0.003070 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.111026 0.001800 NO RMS Displacement 0.040192 0.001200 NO Predicted change in Energy=-3.147154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684939 -0.757144 0.132294 2 6 0 -0.384128 -0.941827 -0.095143 3 1 0 -2.184069 0.189999 -0.019422 4 1 0 -2.343595 -1.536905 0.492350 5 1 0 0.254997 -0.124496 -0.443074 6 6 0 0.318279 -2.222244 0.096633 7 6 0 -0.194953 -3.431388 -0.132501 8 1 0 1.350331 -2.111322 0.444716 9 1 0 0.361516 -4.347451 0.010578 10 1 0 -1.204829 -3.593454 -0.486621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333396 0.000000 3 H 1.081309 2.127570 0.000000 4 H 1.082356 2.130440 1.808191 0.000000 5 H 2.120057 1.094334 2.495482 3.102031 0.000000 6 C 2.482070 1.472963 3.477661 2.777022 2.166987 7 C 3.072744 2.497017 4.133257 2.931922 3.351783 8 H 3.338303 2.160443 4.243052 3.738624 2.436269 9 H 4.134379 3.487898 5.202821 3.930508 4.248587 10 H 2.942484 2.803199 3.935950 2.546480 3.763862 6 7 8 9 10 6 C 0.000000 7 C 1.333394 0.000000 8 H 1.094805 2.112737 0.000000 9 H 2.127388 1.081341 2.483245 0.000000 10 H 2.130789 1.082366 3.097248 1.808080 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530557 -0.491856 -0.083364 2 6 0 0.731813 0.556603 0.118344 3 1 0 2.595587 -0.469379 0.102201 4 1 0 1.179263 -1.446060 -0.454285 5 1 0 1.125799 1.511925 0.478488 6 6 0 -0.721784 0.550406 -0.119635 7 6 0 -1.537604 -0.484396 0.084234 8 1 0 -1.113659 1.506755 -0.480785 9 1 0 -2.603507 -0.441652 -0.092750 10 1 0 -1.201376 -1.446129 0.449660 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3363264 5.6424206 4.5754777 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5838546253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.465704418776E-01 A.U. after 12 cycles Convg = 0.5325D-08 -V/T = 1.0036 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 -0.000900813 0.000091280 0.000322119 2 6 0.000539001 -0.003313921 -0.000877875 3 1 0.000253163 -0.000490277 0.000482096 4 1 0.000177007 0.000550033 -0.000424318 5 1 -0.000280535 -0.000373461 0.000021076 6 6 0.001715036 0.002475944 0.000817115 7 6 -0.001933015 0.000519258 -0.000700960 8 1 0.000200634 0.000050566 0.000239519 9 1 -0.000413520 0.000575082 -0.000054627 10 1 0.000643043 -0.000084505 0.000175856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313921 RMS 0.000992128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003238785 RMS 0.000907978 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.67D-05 DEPred=-3.15D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.4000D+00 4.4607D-01 Trust test= 1.17D+00 RLast= 1.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00101 0.01946 0.02004 0.02451 0.02675 Eigenvalues --- 0.04708 0.04883 0.08433 0.08543 0.10387 Eigenvalues --- 0.10473 0.10698 0.12784 0.14171 0.19704 Eigenvalues --- 0.25884 0.25981 0.26580 0.26794 0.27156 Eigenvalues --- 0.30914 0.71519 0.79566 0.86417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.22327866D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21895 -0.21895 Iteration 1 RMS(Cart)= 0.02041716 RMS(Int)= 0.00019379 Iteration 2 RMS(Cart)= 0.00028364 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51975 0.00054 -0.00034 -0.00009 -0.00043 2.51932 R2 2.04338 -0.00061 0.00026 -0.00049 -0.00023 2.04315 R3 2.04536 -0.00065 0.00037 -0.00046 -0.00009 2.04527 R4 2.06799 -0.00045 -0.00007 -0.00017 -0.00023 2.06776 R5 2.78350 -0.00291 0.00074 -0.00217 -0.00143 2.78207 R6 2.51975 -0.00016 -0.00041 -0.00007 -0.00049 2.51926 R7 2.06888 0.00027 -0.00016 -0.00014 -0.00031 2.06857 R8 2.04344 -0.00071 0.00025 -0.00050 -0.00025 2.04319 R9 2.04537 -0.00064 0.00037 -0.00042 -0.00004 2.04533 A1 2.15042 0.00002 0.00031 0.00027 0.00058 2.15100 A2 2.15391 0.00022 -0.00083 -0.00006 -0.00089 2.15302 A3 1.97884 -0.00024 0.00052 -0.00021 0.00031 1.97915 A4 2.11828 -0.00006 0.00187 0.00067 0.00253 2.12082 A5 2.16930 0.00014 -0.00216 -0.00080 -0.00296 2.16634 A6 1.99559 -0.00008 0.00030 0.00013 0.00043 1.99602 A7 2.19242 -0.00324 -0.00020 -0.00608 -0.00628 2.18614 A8 1.98543 0.00159 -0.00041 0.00235 0.00194 1.98737 A9 2.10523 0.00165 0.00064 0.00367 0.00431 2.10954 A10 2.15005 -0.00007 0.00031 0.00040 0.00071 2.15076 A11 2.15451 0.00022 -0.00091 -0.00017 -0.00107 2.15344 A12 1.97859 -0.00015 0.00059 -0.00023 0.00036 1.97896 D1 0.01160 -0.00019 0.00082 0.00255 0.00337 0.01497 D2 -3.13583 -0.00046 0.00188 0.00232 0.00420 -3.13163 D3 -3.12295 -0.00006 0.00081 0.00239 0.00319 -3.11976 D4 0.01280 -0.00032 0.00187 0.00215 0.00402 0.01682 D5 0.61469 0.00020 0.01455 0.02281 0.03736 0.65205 D6 -2.54233 0.00027 0.01652 0.01880 0.03532 -2.50701 D7 -2.53238 -0.00005 0.01556 0.02259 0.03815 -2.49423 D8 0.59379 0.00002 0.01752 0.01858 0.03610 0.62990 D9 3.12811 0.00008 0.00140 -0.00297 -0.00157 3.12654 D10 -0.00494 0.00007 0.00163 -0.00348 -0.00186 -0.00680 D11 0.00292 0.00001 -0.00067 0.00131 0.00064 0.00355 D12 -3.13013 0.00000 -0.00045 0.00081 0.00035 -3.12978 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.057554 0.001800 NO RMS Displacement 0.020419 0.001200 NO Predicted change in Energy=-2.266155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682849 -0.757548 0.139163 2 6 0 -0.384814 -0.944351 -0.100722 3 1 0 -2.186272 0.185093 -0.025023 4 1 0 -2.334620 -1.531760 0.522806 5 1 0 0.251010 -0.133964 -0.469909 6 6 0 0.317418 -2.221935 0.104310 7 6 0 -0.193687 -3.428787 -0.139681 8 1 0 1.342187 -2.109980 0.472491 9 1 0 0.357231 -4.346931 0.010362 10 1 0 -1.196993 -3.586069 -0.513987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333167 0.000000 3 H 1.081186 2.127587 0.000000 4 H 1.082308 2.129690 1.808234 0.000000 5 H 2.121235 1.094211 2.498012 3.102386 0.000000 6 C 2.479257 1.472206 3.475482 2.772144 2.166509 7 C 3.070973 2.492082 4.128399 2.936187 3.341057 8 H 3.330319 2.160971 4.238502 3.722335 2.446103 9 H 4.130640 3.484326 5.197106 3.928594 4.241584 10 H 2.943330 2.794477 3.929304 2.566968 3.743753 6 7 8 9 10 6 C 0.000000 7 C 1.333136 0.000000 8 H 1.094643 2.114927 0.000000 9 H 2.127444 1.081209 2.487499 0.000000 10 H 2.129928 1.082343 3.098292 1.808166 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530023 -0.489359 -0.088054 2 6 0 0.729331 0.554959 0.125554 3 1 0 2.592501 -0.472183 0.111466 4 1 0 1.182230 -1.434869 -0.483580 5 1 0 1.116949 1.504081 0.507937 6 6 0 -0.720918 0.549106 -0.127696 7 6 0 -1.535822 -0.483423 0.089252 8 1 0 -1.107842 1.499532 -0.508776 9 1 0 -2.600395 -0.447184 -0.096180 10 1 0 -1.199121 -1.437076 0.474795 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3372499 5.6444168 4.5914500 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6033715202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.465328722211E-01 A.U. after 12 cycles Convg = 0.2915D-08 -V/T = 1.0035 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 -0.001083378 0.000322183 0.000308367 2 6 0.000513733 -0.002634250 -0.000877712 3 1 0.000260209 -0.000407949 0.000572510 4 1 0.000073347 0.000505881 -0.000492693 5 1 -0.000345237 -0.000295475 -0.000012474 6 6 0.001912020 0.002158951 0.000761780 7 6 -0.001673181 0.000058023 -0.000612523 8 1 0.000130421 -0.000070641 0.000239075 9 1 -0.000382538 0.000520533 -0.000053269 10 1 0.000594605 -0.000157256 0.000166939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634250 RMS 0.000886933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002432282 RMS 0.000698790 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.76D-05 DEPred=-2.27D-05 R= 1.66D+00 SS= 1.41D+00 RLast= 7.45D-02 DXNew= 2.4000D+00 2.2343D-01 Trust test= 1.66D+00 RLast= 7.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00073 0.01985 0.02257 0.02524 0.03095 Eigenvalues --- 0.04724 0.04964 0.08436 0.08579 0.10377 Eigenvalues --- 0.10387 0.10902 0.12049 0.14267 0.18566 Eigenvalues --- 0.25907 0.26023 0.26780 0.26854 0.27335 Eigenvalues --- 0.32308 0.38240 0.79892 0.86284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.15883890D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.95889 -2.02844 0.06955 Iteration 1 RMS(Cart)= 0.05645457 RMS(Int)= 0.00143174 Iteration 2 RMS(Cart)= 0.00215817 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51932 0.00086 -0.00074 0.00016 -0.00058 2.51874 R2 2.04315 -0.00056 -0.00054 -0.00047 -0.00100 2.04214 R3 2.04527 -0.00058 -0.00030 -0.00053 -0.00083 2.04444 R4 2.06776 -0.00042 -0.00044 -0.00033 -0.00077 2.06699 R5 2.78207 -0.00183 -0.00304 0.00263 -0.00041 2.78166 R6 2.51926 0.00027 -0.00082 0.00018 -0.00064 2.51862 R7 2.06857 0.00020 -0.00055 -0.00082 -0.00137 2.06720 R8 2.04319 -0.00064 -0.00057 -0.00047 -0.00104 2.04215 R9 2.04533 -0.00059 -0.00020 -0.00060 -0.00081 2.04453 A1 2.15100 -0.00002 0.00103 -0.00002 0.00101 2.15201 A2 2.15302 0.00029 -0.00148 0.00069 -0.00079 2.15223 A3 1.97915 -0.00027 0.00044 -0.00067 -0.00023 1.97892 A4 2.12082 -0.00035 0.00437 0.00001 0.00437 2.12519 A5 2.16634 0.00053 -0.00511 0.00043 -0.00468 2.16166 A6 1.99602 -0.00017 0.00075 -0.00044 0.00030 1.99632 A7 2.18614 -0.00243 -0.01224 -0.00328 -0.01552 2.17062 A8 1.98737 0.00130 0.00393 0.00137 0.00530 1.99267 A9 2.10954 0.00113 0.00824 0.00199 0.01023 2.11977 A10 2.15076 -0.00011 0.00129 -0.00011 0.00118 2.15194 A11 2.15344 0.00031 -0.00182 0.00065 -0.00117 2.15227 A12 1.97896 -0.00020 0.00053 -0.00054 -0.00001 1.97895 D1 0.01497 -0.00026 0.00635 -0.00698 -0.00063 0.01435 D2 -3.13163 -0.00056 0.00764 -0.01043 -0.00279 -3.13442 D3 -3.11976 -0.00011 0.00600 -0.00631 -0.00031 -3.12007 D4 0.01682 -0.00041 0.00729 -0.00976 -0.00248 0.01435 D5 0.65205 0.00018 0.06857 0.03807 0.10664 0.75869 D6 -2.50701 0.00029 0.06393 0.04324 0.10717 -2.39984 D7 -2.49423 -0.00010 0.06978 0.03484 0.10463 -2.38960 D8 0.62990 0.00001 0.06515 0.04001 0.10516 0.73506 D9 3.12654 0.00010 -0.00352 0.00406 0.00054 3.12708 D10 -0.00680 0.00009 -0.00415 0.00460 0.00044 -0.00635 D11 0.00355 -0.00001 0.00146 -0.00143 0.00004 0.00359 D12 -3.12978 -0.00002 0.00084 -0.00090 -0.00006 -3.12984 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.146706 0.001800 NO RMS Displacement 0.056525 0.001200 NO Predicted change in Energy=-4.792420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678572 -0.753403 0.159040 2 6 0 -0.390365 -0.952989 -0.118824 3 1 0 -2.188066 0.181038 -0.028175 4 1 0 -2.315265 -1.508767 0.600054 5 1 0 0.235281 -0.164404 -0.546737 6 6 0 0.313461 -2.222995 0.122982 7 6 0 -0.186257 -3.425782 -0.159738 8 1 0 1.313974 -2.106449 0.549648 9 1 0 0.351316 -4.347158 0.013181 10 1 0 -1.166898 -3.575324 -0.591621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332862 0.000000 3 H 1.080655 2.127432 0.000000 4 H 1.081871 2.128595 1.807289 0.000000 5 H 2.123175 1.093804 2.502169 3.102857 0.000000 6 C 2.475721 1.471990 3.472731 2.765487 2.166202 7 C 3.077373 2.481539 4.127190 2.963934 3.311200 8 H 3.307361 2.163815 4.222649 3.678470 2.477333 9 H 4.129986 3.476765 5.191794 3.938468 4.221659 10 H 2.964546 2.775461 3.933257 2.647544 3.688156 6 7 8 9 10 6 C 0.000000 7 C 1.332796 0.000000 8 H 1.093916 2.120038 0.000000 9 H 2.127336 1.080657 2.497055 0.000000 10 H 2.128595 1.081916 3.100777 1.807342 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534224 -0.480668 -0.100597 2 6 0 0.722646 0.547124 0.147407 3 1 0 2.590605 -0.470853 0.126951 4 1 0 1.201503 -1.404231 -0.555320 5 1 0 1.090236 1.477224 0.590351 6 6 0 -0.719101 0.543704 -0.149427 7 6 0 -1.536500 -0.478644 0.101590 8 1 0 -1.087987 1.474691 -0.589699 9 1 0 -2.595683 -0.457584 -0.111733 10 1 0 -1.206281 -1.408345 0.545612 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4388603 5.6134745 4.6204089 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6197432438 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.464746397539E-01 A.U. after 12 cycles Convg = 0.6183D-08 -V/T = 1.0035 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 -0.000872712 0.000501543 0.000186131 2 6 0.000644181 -0.001527690 -0.000488881 3 1 0.000190593 -0.000155395 0.000478905 4 1 -0.000096395 0.000267760 -0.000427831 5 1 -0.000336136 -0.000111871 -0.000028360 6 6 0.001074132 0.001645726 0.000402970 7 6 -0.000749239 -0.000500883 -0.000342452 8 1 0.000041106 -0.000181355 0.000134154 9 1 -0.000206518 0.000270371 -0.000058139 10 1 0.000310986 -0.000208206 0.000143503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645726 RMS 0.000577414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000893810 RMS 0.000377682 Search for a local minimum. Step number 9 out of a maximum of 43 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 5 6 7 8 9 DE= -5.82D-05 DEPred=-4.79D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.4000D+00 6.3855D-01 Trust test= 1.22D+00 RLast= 2.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00080 0.01982 0.02262 0.02510 0.03002 Eigenvalues --- 0.04714 0.04903 0.08437 0.08566 0.10373 Eigenvalues --- 0.10579 0.11031 0.11778 0.13960 0.17605 Eigenvalues --- 0.25907 0.26025 0.26611 0.26789 0.27249 Eigenvalues --- 0.30677 0.35305 0.79898 0.86125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-8.98985049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86732 -2.24774 0.84756 0.53285 Iteration 1 RMS(Cart)= 0.00660945 RMS(Int)= 0.00004231 Iteration 2 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51874 0.00089 0.00092 0.00010 0.00102 2.51977 R2 2.04214 -0.00031 -0.00119 0.00031 -0.00088 2.04126 R3 2.04444 -0.00030 -0.00149 0.00025 -0.00124 2.04320 R4 2.06699 -0.00026 -0.00018 0.00016 -0.00002 2.06697 R5 2.78166 -0.00061 -0.00018 -0.00263 -0.00280 2.77885 R6 2.51862 0.00069 0.00113 0.00000 0.00113 2.51975 R7 2.06720 0.00007 -0.00037 0.00023 -0.00014 2.06706 R8 2.04215 -0.00034 -0.00116 0.00028 -0.00088 2.04127 R9 2.04453 -0.00031 -0.00154 0.00024 -0.00130 2.04322 A1 2.15201 -0.00007 -0.00067 -0.00002 -0.00069 2.15132 A2 2.15223 0.00029 0.00257 -0.00021 0.00236 2.15459 A3 1.97892 -0.00022 -0.00190 0.00024 -0.00166 1.97726 A4 2.12519 -0.00062 -0.00424 -0.00052 -0.00477 2.12042 A5 2.16166 0.00085 0.00527 -0.00062 0.00464 2.16630 A6 1.99632 -0.00023 -0.00105 0.00115 0.00009 1.99641 A7 2.17062 -0.00058 -0.00430 0.00080 -0.00349 2.16713 A8 1.99267 0.00048 0.00290 0.00052 0.00342 1.99609 A9 2.11977 0.00010 0.00136 -0.00124 0.00012 2.11989 A10 2.15194 -0.00012 -0.00072 0.00010 -0.00061 2.15133 A11 2.15227 0.00032 0.00267 -0.00035 0.00232 2.15459 A12 1.97895 -0.00020 -0.00195 0.00025 -0.00170 1.97725 D1 0.01435 -0.00025 -0.00720 -0.00381 -0.01101 0.00334 D2 -3.13442 -0.00049 -0.01281 -0.00362 -0.01643 3.13233 D3 -3.12007 -0.00016 -0.00664 -0.00439 -0.01103 -3.13110 D4 0.01435 -0.00040 -0.01225 -0.00420 -0.01645 -0.00210 D5 0.75869 0.00010 0.00550 -0.00643 -0.00094 0.75775 D6 -2.39984 0.00017 0.00400 -0.00110 0.00290 -2.39693 D7 -2.38960 -0.00013 0.00022 -0.00625 -0.00604 -2.39564 D8 0.73506 -0.00005 -0.00127 -0.00093 -0.00219 0.73286 D9 3.12708 0.00005 -0.00079 0.00322 0.00243 3.12950 D10 -0.00635 0.00002 -0.00101 0.00258 0.00156 -0.00479 D11 0.00359 -0.00003 0.00078 -0.00249 -0.00170 0.00189 D12 -3.12984 -0.00006 0.00056 -0.00313 -0.00257 -3.13241 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.021930 0.001800 NO RMS Displacement 0.006612 0.001200 NO Predicted change in Energy=-1.470174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679378 -0.753642 0.158307 2 6 0 -0.391277 -0.956016 -0.120629 3 1 0 -2.183209 0.185505 -0.017662 4 1 0 -2.321888 -1.509409 0.588449 5 1 0 0.232153 -0.164847 -0.546977 6 6 0 0.316031 -2.222323 0.121388 7 6 0 -0.185599 -3.425624 -0.158563 8 1 0 1.316587 -2.106036 0.547834 9 1 0 0.351525 -4.346518 0.015405 10 1 0 -1.166335 -3.577323 -0.587741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333403 0.000000 3 H 1.080189 2.127133 0.000000 4 H 1.081215 2.129858 1.805363 0.000000 5 H 2.120862 1.093794 2.497378 3.101640 0.000000 6 C 2.477911 1.470507 3.473208 2.772185 2.164938 7 C 3.077543 2.478448 4.129232 2.965407 3.310295 8 H 3.310061 2.164761 4.221318 3.687291 2.478472 9 H 4.129618 3.473581 5.192803 3.940140 4.221007 10 H 2.965295 2.773114 3.939276 2.644805 3.688147 6 7 8 9 10 6 C 0.000000 7 C 1.333394 0.000000 8 H 1.093843 2.120583 0.000000 9 H 2.127133 1.080191 2.496915 0.000000 10 H 2.129859 1.081226 3.101471 1.805366 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535395 -0.479831 -0.100424 2 6 0 0.720293 0.545724 0.148189 3 1 0 2.593585 -0.461458 0.115689 4 1 0 1.205686 -1.409295 -0.543613 5 1 0 1.090328 1.475807 0.589105 6 6 0 -0.719980 0.545359 -0.148463 7 6 0 -1.535579 -0.479693 0.100549 8 1 0 -1.090274 1.475602 -0.588943 9 1 0 -2.594155 -0.460100 -0.113567 10 1 0 -1.205941 -1.409913 0.542226 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4464924 5.6146756 4.6194745 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6226122716 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.464535089073E-01 A.U. after 10 cycles Convg = 0.8583D-08 -V/T = 1.0035 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 -0.000182541 0.000110267 0.000001753 2 6 0.000030663 -0.000000727 -0.000163769 3 1 0.000028283 -0.000013467 0.000075509 4 1 -0.000014768 0.000046084 -0.000022127 5 1 -0.000050946 0.000006630 0.000014220 6 6 0.000240758 0.000063076 0.000159862 7 6 -0.000076036 -0.000168657 -0.000016495 8 1 -0.000007317 -0.000043748 -0.000014191 9 1 -0.000017991 0.000034714 -0.000021506 10 1 0.000049895 -0.000034172 -0.000013255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240758 RMS 0.000084772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234721 RMS 0.000082377 Search for a local minimum. Step number 10 out of a maximum of 43 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 5 6 7 8 9 10 DE= -2.11D-05 DEPred=-1.47D-06 R= 1.44D+01 SS= 1.41D+00 RLast= 3.09D-02 DXNew= 2.4000D+00 9.2593D-02 Trust test= 1.44D+01 RLast= 3.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00082 0.01950 0.01984 0.02502 0.02580 Eigenvalues --- 0.04731 0.04859 0.08428 0.08499 0.10331 Eigenvalues --- 0.10467 0.10644 0.12412 0.13619 0.15197 Eigenvalues --- 0.25903 0.26008 0.26715 0.26802 0.27054 Eigenvalues --- 0.27751 0.39215 0.79944 0.80803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.84875813D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83264 0.59741 -1.22493 0.69029 0.10459 Iteration 1 RMS(Cart)= 0.00817391 RMS(Int)= 0.00002547 Iteration 2 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51977 0.00020 0.00009 0.00001 0.00009 2.51986 R2 2.04126 -0.00004 -0.00023 0.00009 -0.00013 2.04113 R3 2.04320 -0.00003 -0.00025 0.00011 -0.00015 2.04306 R4 2.06697 -0.00003 -0.00011 0.00007 -0.00004 2.06693 R5 2.77885 0.00023 0.00108 -0.00071 0.00037 2.77922 R6 2.51975 0.00018 0.00012 0.00000 0.00012 2.51987 R7 2.06706 -0.00002 -0.00024 0.00015 -0.00009 2.06697 R8 2.04127 -0.00004 -0.00022 0.00009 -0.00013 2.04114 R9 2.04322 -0.00004 -0.00027 0.00011 -0.00017 2.04306 A1 2.15132 -0.00002 -0.00005 -0.00002 -0.00007 2.15124 A2 2.15459 0.00005 0.00037 -0.00011 0.00026 2.15485 A3 1.97726 -0.00003 -0.00032 0.00013 -0.00019 1.97707 A4 2.12042 -0.00014 -0.00022 -0.00020 -0.00042 2.11999 A5 2.16630 0.00019 0.00059 -0.00004 0.00055 2.16684 A6 1.99641 -0.00005 -0.00037 0.00023 -0.00014 1.99627 A7 2.16713 0.00005 -0.00100 0.00085 -0.00015 2.16698 A8 1.99609 0.00002 0.00036 -0.00025 0.00010 1.99620 A9 2.11989 -0.00007 0.00065 -0.00061 0.00004 2.11993 A10 2.15133 -0.00002 -0.00010 0.00001 -0.00009 2.15124 A11 2.15459 0.00005 0.00039 -0.00010 0.00029 2.15488 A12 1.97725 -0.00003 -0.00029 0.00009 -0.00020 1.97705 D1 0.00334 -0.00003 -0.00150 -0.00013 -0.00163 0.00170 D2 3.13233 -0.00009 -0.00269 -0.00059 -0.00328 3.12905 D3 -3.13110 0.00002 -0.00121 0.00014 -0.00108 -3.13217 D4 -0.00210 -0.00004 -0.00240 -0.00032 -0.00273 -0.00483 D5 0.75775 0.00006 0.00937 0.00656 0.01593 0.77368 D6 -2.39693 0.00004 0.00964 0.00591 0.01555 -2.38139 D7 -2.39564 0.00000 0.00825 0.00613 0.01438 -2.38126 D8 0.73286 -0.00002 0.00852 0.00547 0.01400 0.74686 D9 3.12950 -0.00002 0.00040 -0.00094 -0.00054 3.12897 D10 -0.00479 0.00001 0.00063 -0.00075 -0.00012 -0.00491 D11 0.00189 0.00000 0.00011 -0.00024 -0.00013 0.00176 D12 -3.13241 0.00004 0.00034 -0.00005 0.00029 -3.13212 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.020201 0.001800 NO RMS Displacement 0.008181 0.001200 NO Predicted change in Energy=-1.385406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679456 -0.751152 0.161197 2 6 0 -0.393172 -0.957570 -0.123334 3 1 0 -2.181925 0.188419 -0.015980 4 1 0 -2.321578 -1.503362 0.597912 5 1 0 0.229166 -0.169700 -0.557259 6 6 0 0.314238 -2.223108 0.123534 7 6 0 -0.183413 -3.426967 -0.161380 8 1 0 1.311256 -2.105662 0.557756 9 1 0 0.353849 -4.347089 0.015796 10 1 0 -1.160355 -3.580041 -0.598431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333452 0.000000 3 H 1.080120 2.127076 0.000000 4 H 1.081138 2.129985 1.805128 0.000000 5 H 2.120638 1.093771 2.496917 3.101511 0.000000 6 C 2.478485 1.470700 3.473580 2.773193 2.164995 7 C 3.082562 2.478582 4.133547 2.974648 3.307074 8 H 3.307010 2.164965 4.218328 3.682644 2.482363 9 H 4.133549 3.473648 5.196344 3.947600 4.218355 10 H 2.974746 2.773381 3.947676 2.663132 3.682784 6 7 8 9 10 6 C 0.000000 7 C 1.333458 0.000000 8 H 1.093795 2.120623 0.000000 9 H 2.127081 1.080123 2.496867 0.000000 10 H 2.130007 1.081138 3.101520 1.805117 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537893 -0.478259 -0.101808 2 6 0 0.719626 0.543707 0.151407 3 1 0 2.595536 -0.458388 0.116492 4 1 0 1.211835 -1.405722 -0.551651 5 1 0 1.086542 1.471304 0.600042 6 6 0 -0.719559 0.543670 -0.151419 7 6 0 -1.537936 -0.478213 0.101813 8 1 0 -1.086468 1.471312 -0.600022 9 1 0 -2.595582 -0.458224 -0.116479 10 1 0 -1.212001 -1.405718 0.551659 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5021818 5.5981192 4.6171573 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6121615994 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.464522839511E-01 A.U. after 11 cycles Convg = 0.4241D-08 -V/T = 1.0035 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 -0.000005269 0.000003961 -0.000004953 2 6 -0.000030754 0.000022109 -0.000013690 3 1 0.000000844 -0.000000068 0.000001967 4 1 0.000001934 0.000004361 0.000005945 5 1 0.000002729 0.000000256 0.000003606 6 6 0.000033839 -0.000043622 0.000009450 7 6 -0.000002865 0.000008185 0.000006494 8 1 -0.000005826 -0.000000103 -0.000002754 9 1 0.000000114 0.000002686 -0.000000541 10 1 0.000005254 0.000002235 -0.000005524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043622 RMS 0.000013089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042221 RMS 0.000008983 Search for a local minimum. Step number 11 out of a maximum of 43 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 5 6 7 8 9 10 11 DE= -1.22D-06 DEPred=-1.39D-06 R= 8.84D-01 SS= 1.41D+00 RLast= 3.04D-02 DXNew= 2.4000D+00 9.1075D-02 Trust test= 8.84D-01 RLast= 3.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00091 0.01903 0.01977 0.02482 0.02622 Eigenvalues --- 0.04732 0.04932 0.08427 0.08497 0.10298 Eigenvalues --- 0.10455 0.10660 0.12127 0.13344 0.14319 Eigenvalues --- 0.25904 0.26006 0.26733 0.26817 0.26890 Eigenvalues --- 0.27381 0.37065 0.79924 0.80435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.57951248D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11645 -0.14747 0.06582 -0.07453 0.03973 Iteration 1 RMS(Cart)= 0.00221583 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51986 0.00000 -0.00002 -0.00001 -0.00004 2.51982 R2 2.04113 0.00000 -0.00001 0.00001 0.00000 2.04113 R3 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.06693 0.00000 -0.00002 0.00001 -0.00001 2.06692 R5 2.77922 0.00004 0.00017 -0.00002 0.00015 2.77938 R6 2.51987 -0.00001 -0.00002 -0.00003 -0.00005 2.51982 R7 2.06697 -0.00001 -0.00004 -0.00001 -0.00005 2.06692 R8 2.04114 0.00000 -0.00001 0.00001 -0.00001 2.04113 R9 2.04306 0.00000 -0.00001 0.00000 0.00000 2.04305 A1 2.15124 0.00000 0.00003 -0.00001 0.00002 2.15126 A2 2.15485 0.00000 -0.00003 0.00001 -0.00003 2.15483 A3 1.97707 0.00000 0.00001 0.00000 0.00001 1.97708 A4 2.11999 -0.00001 0.00015 -0.00001 0.00014 2.12013 A5 2.16684 0.00001 -0.00013 0.00008 -0.00005 2.16680 A6 1.99627 -0.00001 -0.00003 -0.00006 -0.00009 1.99618 A7 2.16698 -0.00001 -0.00020 0.00001 -0.00019 2.16679 A8 1.99620 0.00000 0.00001 -0.00002 -0.00001 1.99619 A9 2.11993 0.00000 0.00019 0.00002 0.00020 2.12013 A10 2.15124 0.00000 0.00002 0.00000 0.00002 2.15126 A11 2.15488 0.00000 -0.00004 -0.00002 -0.00006 2.15482 A12 1.97705 0.00000 0.00001 0.00002 0.00003 1.97708 D1 0.00170 0.00000 0.00000 0.00005 0.00005 0.00175 D2 3.12905 0.00000 -0.00014 0.00002 -0.00012 3.12893 D3 -3.13217 0.00001 0.00008 0.00007 0.00015 -3.13202 D4 -0.00483 0.00000 -0.00005 0.00004 -0.00001 -0.00484 D5 0.77368 0.00001 0.00411 0.00000 0.00411 0.77779 D6 -2.38139 0.00001 0.00405 0.00008 0.00412 -2.37726 D7 -2.38126 0.00000 0.00399 -0.00002 0.00396 -2.37730 D8 0.74686 0.00000 0.00392 0.00005 0.00397 0.75083 D9 3.12897 0.00000 -0.00006 0.00006 0.00000 3.12896 D10 -0.00491 0.00001 0.00003 0.00008 0.00011 -0.00480 D11 0.00176 0.00000 0.00001 -0.00002 -0.00001 0.00175 D12 -3.13212 0.00001 0.00010 0.00001 0.00010 -3.13201 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005695 0.001800 NO RMS Displacement 0.002216 0.001200 NO Predicted change in Energy=-4.020979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679390 -0.750665 0.161987 2 6 0 -0.393580 -0.957908 -0.123986 3 1 0 -2.181857 0.188746 -0.016029 4 1 0 -2.321068 -1.501962 0.600916 5 1 0 0.228500 -0.171008 -0.560029 6 6 0 0.313836 -2.223289 0.124150 7 6 0 -0.182932 -3.427150 -0.162169 8 1 0 1.309843 -2.105534 0.560535 9 1 0 0.354129 -4.347215 0.015880 10 1 0 -1.158870 -3.580247 -0.601444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.080118 2.127065 0.000000 4 H 1.081137 2.129951 1.805130 0.000000 5 H 2.120696 1.093768 2.497034 3.101536 0.000000 6 C 2.478509 1.470782 3.473622 2.773146 2.165004 7 C 3.083511 2.478506 4.134219 2.976622 3.306060 8 H 3.306059 2.165009 4.217596 3.680957 2.483416 9 H 4.134214 3.473620 5.196844 3.948976 4.217602 10 H 2.976626 2.773139 3.948989 2.667516 3.680953 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093768 2.120696 0.000000 9 H 2.127066 1.080118 2.497034 0.000000 10 H 2.129950 1.081137 3.101536 1.805131 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538364 -0.477867 -0.102211 2 6 0 0.719464 0.543262 0.152222 3 1 0 2.595781 -0.458043 0.117181 4 1 0 1.213106 -1.404507 -0.554319 5 1 0 1.085443 1.470170 0.603031 6 6 0 -0.719465 0.543266 -0.152216 7 6 0 -1.538364 -0.477867 0.102208 8 1 0 -1.085443 1.470166 -0.603043 9 1 0 -2.595775 -0.458055 -0.117210 10 1 0 -1.213108 -1.404497 0.554340 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5133942 5.5947973 4.6172182 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6106310332 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.464522442885E-01 A.U. after 9 cycles Convg = 0.4363D-08 -V/T = 1.0035 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 0.000000749 0.000000174 -0.000000367 2 6 -0.000000290 0.000001296 0.000000656 3 1 0.000000005 0.000000006 0.000000011 4 1 -0.000000108 0.000000102 -0.000000027 5 1 -0.000000065 0.000000258 -0.000000626 6 6 -0.000001126 -0.000002268 0.000000786 7 6 0.000000865 0.000000269 -0.000000412 8 1 -0.000000129 0.000000427 -0.000000015 9 1 0.000000195 0.000000057 -0.000000483 10 1 -0.000000096 -0.000000321 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002268 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001820 RMS 0.000000589 Search for a local minimum. Step number 12 out of a maximum of 43 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 5 6 7 8 9 10 11 12 DE= -3.97D-08 DEPred=-4.02D-08 R= 9.86D-01 Trust test= 9.86D-01 RLast= 8.10D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00090 0.01928 0.01998 0.02499 0.02628 Eigenvalues --- 0.04739 0.04963 0.08427 0.08497 0.10315 Eigenvalues --- 0.10472 0.10664 0.12264 0.13387 0.14309 Eigenvalues --- 0.25904 0.26005 0.26720 0.26816 0.26933 Eigenvalues --- 0.27490 0.38444 0.79957 0.80660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.21635121D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.93720 0.08176 -0.02212 0.00425 -0.00109 Iteration 1 RMS(Cart)= 0.00009752 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77938 0.00000 0.00001 0.00000 0.00000 2.77938 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A4 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A5 2.16680 0.00000 -0.00001 0.00001 0.00000 2.16679 A6 1.99618 0.00000 0.00000 0.00000 0.00000 1.99618 A7 2.16679 0.00000 0.00000 0.00000 0.00001 2.16680 A8 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99618 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D2 3.12893 0.00000 -0.00001 0.00001 0.00000 3.12893 D3 -3.13202 0.00000 0.00000 -0.00002 -0.00001 -3.13203 D4 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D5 0.77779 0.00000 0.00016 0.00002 0.00019 0.77798 D6 -2.37726 0.00000 0.00014 0.00002 0.00017 -2.37710 D7 -2.37730 0.00000 0.00016 0.00004 0.00020 -2.37710 D8 0.75083 0.00000 0.00014 0.00004 0.00018 0.75101 D9 3.12896 0.00000 -0.00002 -0.00002 -0.00003 3.12893 D10 -0.00480 0.00000 -0.00001 -0.00002 -0.00004 -0.00484 D11 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D12 -3.13201 0.00000 0.00001 -0.00002 -0.00001 -3.13203 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.250543D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4625 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.2782 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.4746 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.1482 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3726 -DE/DX = 0.0 ! ! A7 A(2,6,7) 124.148 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.373 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4745 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2581 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4623 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.2745 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.4516 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.2774 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 44.5641 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -136.2072 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -136.209 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 43.0196 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 179.2765 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.2751 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1003 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679390 -0.750665 0.161987 2 6 0 -0.393580 -0.957908 -0.123986 3 1 0 -2.181857 0.188746 -0.016029 4 1 0 -2.321068 -1.501962 0.600916 5 1 0 0.228500 -0.171008 -0.560029 6 6 0 0.313836 -2.223289 0.124150 7 6 0 -0.182932 -3.427150 -0.162169 8 1 0 1.309843 -2.105534 0.560535 9 1 0 0.354129 -4.347215 0.015880 10 1 0 -1.158870 -3.580247 -0.601444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.080118 2.127065 0.000000 4 H 1.081137 2.129951 1.805130 0.000000 5 H 2.120696 1.093768 2.497034 3.101536 0.000000 6 C 2.478509 1.470782 3.473622 2.773146 2.165004 7 C 3.083511 2.478506 4.134219 2.976622 3.306060 8 H 3.306059 2.165009 4.217596 3.680957 2.483416 9 H 4.134214 3.473620 5.196844 3.948976 4.217602 10 H 2.976626 2.773139 3.948989 2.667516 3.680953 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093768 2.120696 0.000000 9 H 2.127066 1.080118 2.497034 0.000000 10 H 2.129950 1.081137 3.101536 1.805131 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538364 -0.477867 -0.102211 2 6 0 0.719464 0.543262 0.152222 3 1 0 2.595781 -0.458043 0.117181 4 1 0 1.213106 -1.404507 -0.554319 5 1 0 1.085443 1.470170 0.603031 6 6 0 -0.719465 0.543266 -0.152216 7 6 0 -1.538364 -0.477867 0.102208 8 1 0 -1.085443 1.470166 -0.603043 9 1 0 -2.595775 -0.458055 -0.117210 10 1 0 -1.213108 -1.404497 0.554340 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5133942 5.5947973 4.6172182 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 -0.22776 -0.04132 2 1PX -0.11685 -0.02856 0.10601 -0.12951 -0.34817 3 1PY 0.10338 0.09707 -0.13105 0.29625 -0.14090 4 1PZ 0.02203 0.02764 -0.01882 0.11761 -0.09461 5 2 C 1S 0.50839 0.32406 -0.28405 0.30964 0.00227 6 1PX -0.05421 0.22630 0.23243 0.14598 -0.29118 7 1PY -0.08925 -0.10313 -0.23133 0.13395 -0.30507 8 1PZ -0.03970 -0.01370 -0.01213 0.12951 -0.11786 9 3 H 1S 0.12216 0.21094 0.22886 -0.17466 -0.25330 10 4 H 1S 0.14536 0.17416 0.22756 -0.26517 0.14754 11 5 H 1S 0.18136 0.13800 -0.19874 0.27754 -0.26568 12 6 C 1S 0.50839 -0.32406 -0.28404 -0.30965 0.00227 13 1PX 0.05421 0.22630 -0.23243 0.14598 0.29117 14 1PY -0.08925 0.10313 -0.23132 -0.13395 -0.30507 15 1PZ 0.03970 -0.01369 0.01213 0.12951 0.11787 16 7 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04132 17 1PX 0.11685 -0.02856 -0.10601 -0.12951 0.34817 18 1PY 0.10338 -0.09707 -0.13105 -0.29625 -0.14090 19 1PZ -0.02203 0.02764 0.01882 0.11761 0.09461 20 8 H 1S 0.18136 -0.13800 -0.19873 -0.27754 -0.26568 21 9 H 1S 0.12216 -0.21094 0.22886 0.17466 -0.25330 22 10 H 1S 0.14536 -0.17415 0.22756 0.26517 0.14754 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 1 1 C 1S -0.01895 -0.01254 0.01538 -0.00805 0.04584 2 1PX -0.15640 0.44845 0.19216 0.31088 -0.14285 3 1PY 0.40273 -0.07139 0.38443 0.11574 -0.06703 4 1PZ 0.16562 0.15122 0.08603 0.12730 0.42741 5 2 C 1S 0.00866 -0.05359 -0.08176 0.05076 -0.02544 6 1PX 0.31053 -0.04399 0.06032 -0.40072 -0.08553 7 1PY -0.30630 0.24135 -0.20675 -0.14845 -0.32677 8 1PZ -0.00018 0.24776 -0.25007 -0.11115 0.38979 9 3 H 1S -0.09522 0.32548 0.17135 0.27260 -0.01835 10 4 H 1S -0.27100 -0.09253 -0.31053 -0.21706 -0.04654 11 5 H 1S -0.11288 0.17837 -0.25739 -0.23391 -0.14544 12 6 C 1S 0.00865 0.05359 0.08176 0.05076 0.02544 13 1PX -0.31053 -0.04402 0.06032 0.40073 -0.08551 14 1PY -0.30628 -0.24137 0.20675 -0.14847 0.32676 15 1PZ 0.00016 0.24776 -0.25007 0.11112 0.38979 16 7 C 1S -0.01895 0.01254 -0.01538 -0.00804 -0.04584 17 1PX 0.15637 0.44845 0.19216 -0.31087 -0.14288 18 1PY 0.40272 0.07143 -0.38443 0.11573 0.06704 19 1PZ -0.16563 0.15122 0.08604 -0.12734 0.42740 20 8 H 1S -0.11287 -0.17838 0.25739 -0.23392 0.14543 21 9 H 1S -0.09520 -0.32549 -0.17135 0.27260 0.01837 22 10 H 1S -0.27101 0.09251 0.31053 -0.21706 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06360 0.15998 0.19574 1 1 C 1S -0.02269 -0.02398 -0.03302 0.00370 -0.08192 2 1PX -0.07055 -0.07669 0.10633 0.13603 0.01764 3 1PY -0.23473 -0.23117 0.13206 0.00093 -0.29747 4 1PZ 0.49376 0.48058 -0.40995 0.03067 -0.09039 5 2 C 1S 0.00547 0.00902 0.00689 -0.27190 -0.03600 6 1PX -0.07222 0.08605 -0.09144 0.57614 0.04523 7 1PY -0.11063 0.16867 -0.21613 0.02103 -0.35063 8 1PZ 0.41746 -0.41346 0.49321 0.12133 -0.20122 9 3 H 1S 0.01038 0.00734 0.01033 -0.21662 0.08776 10 4 H 1S 0.00857 -0.00158 -0.00259 0.09532 -0.25140 11 5 H 1S 0.06054 0.04696 0.06009 -0.05918 0.39829 12 6 C 1S 0.00547 -0.00902 0.00688 0.27190 -0.03600 13 1PX 0.07222 0.08606 0.09144 0.57614 -0.04522 14 1PY -0.11063 -0.16868 -0.21614 -0.02103 -0.35063 15 1PZ -0.41746 -0.41345 -0.49321 0.12133 0.20122 16 7 C 1S -0.02269 0.02398 -0.03302 -0.00370 -0.08192 17 1PX 0.07056 -0.07670 -0.10634 0.13603 -0.01764 18 1PY -0.23474 0.23118 0.13207 -0.00092 -0.29747 19 1PZ -0.49376 0.48058 0.40995 0.03068 0.09040 20 8 H 1S 0.06054 -0.04696 0.06009 0.05917 0.39830 21 9 H 1S 0.01037 -0.00734 0.01032 0.21662 0.08777 22 10 H 1S 0.00857 0.00158 -0.00259 -0.09532 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07951 -0.19042 -0.09230 0.17746 0.40745 2 1PX -0.07985 0.22667 0.44251 0.37062 0.11923 3 1PY -0.18249 -0.36095 -0.12672 0.07863 0.09173 4 1PZ -0.10776 -0.11593 0.04470 0.10388 0.05640 5 2 C 1S -0.24521 0.39083 0.26637 0.04283 -0.23180 6 1PX 0.04801 0.15177 0.17598 -0.22242 -0.20497 7 1PY -0.29872 -0.22525 -0.14657 -0.12027 0.03928 8 1PZ -0.07865 -0.03272 -0.04454 -0.08819 -0.00856 9 3 H 1S 0.04513 -0.02366 -0.34985 -0.45969 -0.39279 10 4 H 1S -0.30249 -0.13357 0.13415 0.08338 -0.15150 11 5 H 1S 0.43704 -0.15049 -0.10874 0.14941 0.18334 12 6 C 1S 0.24521 -0.39083 0.26638 -0.04281 -0.23180 13 1PX 0.04801 0.15177 -0.17598 -0.22243 0.20495 14 1PY 0.29872 0.22525 -0.14657 0.12027 0.03929 15 1PZ -0.07865 -0.03271 0.04454 -0.08820 0.00856 16 7 C 1S -0.07951 0.19042 -0.09231 -0.17750 0.40743 17 1PX -0.07984 0.22666 -0.44251 0.37063 -0.11920 18 1PY 0.18248 0.36095 -0.12672 -0.07863 0.09173 19 1PZ -0.10776 -0.11593 -0.04471 0.10389 -0.05640 20 8 H 1S -0.43704 0.15048 -0.10876 -0.14942 0.18333 21 9 H 1S -0.04512 0.02366 -0.34984 0.45973 -0.39275 22 10 H 1S 0.30248 0.13357 0.13416 -0.08336 -0.15150 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20130 -0.37799 2 1PX 0.07847 0.06680 3 1PY 0.30199 0.14906 4 1PZ 0.14613 0.06870 5 2 C 1S -0.17927 -0.01338 6 1PX -0.11247 0.02089 7 1PY -0.15711 -0.28340 8 1PZ -0.10934 -0.08052 9 3 H 1S 0.02433 0.16867 10 4 H 1S 0.42488 0.40845 11 5 H 1S 0.27968 0.20743 12 6 C 1S -0.17927 0.01338 13 1PX 0.11247 0.02090 14 1PY -0.15711 0.28340 15 1PZ 0.10935 -0.08052 16 7 C 1S -0.20131 0.37799 17 1PX -0.07848 0.06680 18 1PY 0.30199 -0.14906 19 1PZ -0.14614 0.06871 20 8 H 1S 0.27968 -0.20743 21 9 H 1S 0.02432 -0.16868 22 10 H 1S 0.42489 -0.40844 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04954 5 2 C 1S 0.32541 -0.32347 0.38965 0.09259 1.10586 6 1PX 0.30036 -0.11397 0.39574 -0.05572 0.01170 7 1PY -0.39594 0.40492 -0.19127 -0.40210 0.05837 8 1PZ -0.09591 -0.05719 -0.39950 0.79972 0.02511 9 3 H 1S 0.55679 0.79038 0.04339 0.17562 -0.01424 10 4 H 1S 0.55356 -0.27017 -0.68632 -0.34059 0.00428 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.56275 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 0.26147 13 1PX -0.01082 0.02879 -0.00663 -0.00265 0.46086 14 1PY 0.00786 0.00177 -0.01070 0.03008 -0.02298 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 0.10656 16 7 C 1S -0.01061 0.01277 0.01819 -0.03163 -0.00453 17 1PX -0.01277 0.00768 -0.00472 0.00012 -0.01840 18 1PY 0.01819 0.00471 0.04766 -0.09508 0.00050 19 1PZ 0.03163 0.00011 0.09508 -0.13939 -0.01514 20 8 H 1S 0.03270 -0.04103 0.00362 0.07033 -0.02064 21 9 H 1S 0.00387 -0.00206 -0.00700 0.01000 0.05261 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02667 1.03798 8 1PZ 0.00894 0.03114 0.99012 9 3 H 1S 0.00119 0.00992 0.00282 0.85116 10 4 H 1S -0.01144 0.01451 0.00338 -0.00047 0.84622 11 5 H 1S 0.27291 0.68035 0.32748 -0.02232 0.08890 12 6 C 1S -0.46086 -0.02298 -0.10656 0.05261 -0.01915 13 1PX -0.63712 -0.02241 -0.18299 0.07809 -0.02848 14 1PY 0.02241 0.09256 0.01956 -0.00600 0.00013 15 1PZ -0.18300 -0.01956 0.18115 0.01769 -0.00392 16 7 C 1S 0.01082 0.00786 0.00458 0.00387 0.00229 17 1PX 0.02878 -0.00177 0.02115 0.00206 0.00958 18 1PY 0.00663 -0.01070 0.01217 -0.00700 -0.00111 19 1PZ -0.00265 -0.03008 -0.01011 -0.01000 -0.00728 20 8 H 1S 0.02969 0.01341 -0.01622 -0.01135 0.00638 21 9 H 1S -0.07809 -0.00600 -0.01769 0.00861 -0.00279 22 10 H 1S 0.02848 0.00012 0.00392 -0.00279 0.01503 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02968 -0.01170 0.97876 14 1PY 0.01341 0.05838 -0.02667 1.03798 15 1PZ 0.01622 -0.02511 0.00894 -0.03114 0.99012 16 7 C 1S 0.03270 0.32541 -0.30036 -0.39594 0.09591 17 1PX 0.04103 0.32347 -0.11396 -0.40493 -0.05721 18 1PY 0.00362 0.38965 -0.39575 -0.19126 0.39950 19 1PZ -0.07033 -0.09258 -0.05573 0.40210 0.79971 20 8 H 1S -0.00240 0.56275 -0.27291 0.68035 -0.32749 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 -0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09645 18 1PY -0.05134 -0.04587 1.06593 19 1PZ 0.00989 0.02896 -0.02952 1.04954 20 8 H 1S -0.00798 -0.00465 -0.02167 0.01317 0.85877 21 9 H 1S 0.55679 -0.79038 0.04338 -0.17563 -0.02232 22 10 H 1S 0.55356 0.27016 -0.68632 0.34060 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04954 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00000 1.03798 8 1PZ 0.00000 0.00000 0.99012 9 3 H 1S 0.00000 0.00000 0.00000 0.85116 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.09645 18 1PY 0.00000 0.00000 1.06593 19 1PZ 0.00000 0.00000 0.00000 1.04954 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04954 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 H 1S 0.85116 10 4 H 1S 0.84622 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 C 1S 1.11920 17 1PX 1.09645 18 1PY 1.06593 19 1PZ 1.04954 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112718 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846222 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112719 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331124 0.000000 0.000000 0.000000 8 H 0.000000 0.858773 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken atomic charges: 1 1 C -0.331123 2 C -0.112718 3 H 0.148837 4 H 0.153778 5 H 0.141226 6 C -0.112719 7 C -0.331124 8 H 0.141227 9 H 0.148837 10 H 0.153778 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028507 2 C 0.028508 6 C 0.028508 7 C -0.028508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061063103320D+01 E-N=-1.143417139338D+02 KE=-1.311230600379D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013617 2 O -0.942006 -0.919935 3 O -0.802822 -0.789243 4 O -0.683117 -0.673574 5 O -0.614230 -0.577715 6 O -0.544818 -0.475387 7 O -0.536705 -0.498296 8 O -0.471842 -0.460853 9 O -0.434989 -0.423351 10 O -0.413338 -0.383756 11 O -0.358996 -0.340425 12 V 0.019433 -0.241454 13 V 0.063600 -0.213466 14 V 0.159981 -0.164500 15 V 0.195742 -0.190144 16 V 0.210841 -0.215679 17 V 0.214465 -0.145233 18 V 0.217529 -0.160816 19 V 0.232870 -0.178396 20 V 0.233338 -0.205561 21 V 0.235896 -0.192294 22 V 0.242626 -0.195008 Total kinetic energy from orbitals=-1.311230600379D+01 1|1|UNPC-JIAHAOXU-PC|FOpt|RPM6|ZDO|C4H6|JIAHAO XU|07-Feb-2018|0||# opt =calcfc freq pm6 geom=connectivity int=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,-1.6793903738,-0.7506648054,0.1619868346| C,-0.3935798349,-0.9579075964,-0.123985614|H,-2.1818572721,0.188745808 3,-0.0160294668|H,-2.3210682096,-1.5019623007,0.6009160381|H,0.2284996 069,-0.1710080164,-0.5600289281|C,0.3138361498,-2.2232892567,0.1241500 315|C,-0.1829316453,-3.4271504299,-0.1621693338|H,1.3098433832,-2.1055 335836,0.5605349474|H,0.3541285756,-4.3472154293,0.0158803877|H,-1.158 8704899,-3.5802465299,-0.6014444165||Version=IA32W-G09RevC.01|State=1- A|HF=0.0464522|RMSD=4.363e-009|RMSF=6.386e-007|Dipole=0.0489994,0.0273 96,0.0000155|PG=C01 [X(C4H6)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:02:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\Yr3 Comp Lab\E1\E1 cis-butadiene opt-frq-MO PM6 2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6793903738,-0.7506648054,0.1619868346 C,0,-0.3935798349,-0.9579075964,-0.123985614 H,0,-2.1818572721,0.1887458083,-0.0160294668 H,0,-2.3210682096,-1.5019623007,0.6009160381 H,0,0.2284996069,-0.1710080164,-0.5600289281 C,0,0.3138361498,-2.2232892567,0.1241500315 C,0,-0.1829316453,-3.4271504299,-0.1621693338 H,0,1.3098433832,-2.1055335836,0.5605349474 H,0,0.3541285756,-4.3472154293,0.0158803877 H,0,-1.1588704899,-3.5802465299,-0.6014444165 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.258 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4625 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.2782 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.4746 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.1482 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.3726 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 124.148 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 114.373 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4745 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2581 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4623 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2782 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.1002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.2745 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -179.4516 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -0.2774 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 44.5641 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -136.2072 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -136.209 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 43.0196 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 179.2765 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) -0.2751 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.1003 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.4512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679390 -0.750665 0.161987 2 6 0 -0.393580 -0.957908 -0.123986 3 1 0 -2.181857 0.188746 -0.016029 4 1 0 -2.321068 -1.501962 0.600916 5 1 0 0.228500 -0.171008 -0.560029 6 6 0 0.313836 -2.223289 0.124150 7 6 0 -0.182932 -3.427150 -0.162169 8 1 0 1.309843 -2.105534 0.560535 9 1 0 0.354129 -4.347215 0.015880 10 1 0 -1.158870 -3.580247 -0.601444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.080118 2.127065 0.000000 4 H 1.081137 2.129951 1.805130 0.000000 5 H 2.120696 1.093768 2.497034 3.101536 0.000000 6 C 2.478509 1.470782 3.473622 2.773146 2.165004 7 C 3.083511 2.478506 4.134219 2.976622 3.306060 8 H 3.306059 2.165009 4.217596 3.680957 2.483416 9 H 4.134214 3.473620 5.196844 3.948976 4.217602 10 H 2.976626 2.773139 3.948989 2.667516 3.680953 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093768 2.120696 0.000000 9 H 2.127066 1.080118 2.497034 0.000000 10 H 2.129950 1.081137 3.101536 1.805131 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538364 -0.477867 -0.102211 2 6 0 0.719464 0.543262 0.152222 3 1 0 2.595781 -0.458043 0.117181 4 1 0 1.213106 -1.404507 -0.554319 5 1 0 1.085443 1.470170 0.603031 6 6 0 -0.719465 0.543266 -0.152216 7 6 0 -1.538364 -0.477867 0.102208 8 1 0 -1.085443 1.470166 -0.603043 9 1 0 -2.595775 -0.458055 -0.117210 10 1 0 -1.213108 -1.404497 0.554340 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5133942 5.5947973 4.6172182 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907087033066 -0.903037716538 -0.193150259956 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.359589694523 1.026616650903 0.287658453127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 4.905314524463 -0.865576062906 0.221439301239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.292438341624 -2.654134138405 -1.047511564152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051189276840 2.778219315003 1.139563028686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359592028020 1.026624005154 -0.287646846882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.907085968642 -0.903037388125 0.193145301292 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.051189095669 2.778211595264 -1.139586657163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.905303487594 -0.865599318937 -0.221494016906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.292441945227 -2.654114698387 1.047550022810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6106310332 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the checkpoint file: H:\Yr3 Comp Lab\E1\E1 cis-butadiene opt-frq-MO PM6 2.chk 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. SCF Done: E(RPM6) = 0.464522442885E-01 A.U. after 2 cycles Convg = 0.7944D-09 -V/T = 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=801501. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 -0.22776 -0.04132 2 1PX -0.11685 -0.02856 0.10601 -0.12951 -0.34817 3 1PY 0.10338 0.09707 -0.13105 0.29625 -0.14090 4 1PZ 0.02203 0.02764 -0.01882 0.11761 -0.09461 5 2 C 1S 0.50839 0.32406 -0.28405 0.30964 0.00227 6 1PX -0.05421 0.22630 0.23243 0.14598 -0.29118 7 1PY -0.08925 -0.10313 -0.23133 0.13395 -0.30507 8 1PZ -0.03970 -0.01370 -0.01213 0.12951 -0.11786 9 3 H 1S 0.12216 0.21094 0.22886 -0.17466 -0.25330 10 4 H 1S 0.14536 0.17416 0.22756 -0.26517 0.14754 11 5 H 1S 0.18136 0.13800 -0.19874 0.27754 -0.26568 12 6 C 1S 0.50839 -0.32406 -0.28404 -0.30965 0.00227 13 1PX 0.05421 0.22630 -0.23243 0.14598 0.29117 14 1PY -0.08925 0.10313 -0.23132 -0.13395 -0.30507 15 1PZ 0.03970 -0.01369 0.01213 0.12951 0.11787 16 7 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04132 17 1PX 0.11685 -0.02856 -0.10601 -0.12951 0.34817 18 1PY 0.10338 -0.09707 -0.13105 -0.29625 -0.14090 19 1PZ -0.02203 0.02764 0.01882 0.11761 0.09461 20 8 H 1S 0.18136 -0.13800 -0.19873 -0.27754 -0.26568 21 9 H 1S 0.12216 -0.21094 0.22886 0.17466 -0.25330 22 10 H 1S 0.14536 -0.17415 0.22756 0.26517 0.14754 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 1 1 C 1S -0.01895 -0.01254 0.01538 -0.00805 0.04584 2 1PX -0.15640 0.44845 0.19216 0.31088 -0.14285 3 1PY 0.40273 -0.07139 0.38443 0.11574 -0.06703 4 1PZ 0.16562 0.15122 0.08603 0.12730 0.42741 5 2 C 1S 0.00866 -0.05359 -0.08176 0.05076 -0.02544 6 1PX 0.31053 -0.04399 0.06032 -0.40072 -0.08553 7 1PY -0.30630 0.24135 -0.20675 -0.14845 -0.32677 8 1PZ -0.00018 0.24776 -0.25007 -0.11115 0.38979 9 3 H 1S -0.09522 0.32548 0.17135 0.27260 -0.01835 10 4 H 1S -0.27100 -0.09253 -0.31053 -0.21706 -0.04654 11 5 H 1S -0.11288 0.17837 -0.25739 -0.23391 -0.14544 12 6 C 1S 0.00865 0.05359 0.08176 0.05076 0.02544 13 1PX -0.31053 -0.04402 0.06032 0.40073 -0.08551 14 1PY -0.30628 -0.24137 0.20675 -0.14847 0.32676 15 1PZ 0.00016 0.24776 -0.25007 0.11112 0.38979 16 7 C 1S -0.01895 0.01254 -0.01538 -0.00804 -0.04584 17 1PX 0.15637 0.44845 0.19216 -0.31087 -0.14288 18 1PY 0.40272 0.07143 -0.38443 0.11573 0.06704 19 1PZ -0.16563 0.15122 0.08604 -0.12734 0.42740 20 8 H 1S -0.11287 -0.17838 0.25739 -0.23392 0.14543 21 9 H 1S -0.09520 -0.32549 -0.17135 0.27260 0.01837 22 10 H 1S -0.27101 0.09251 0.31053 -0.21706 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06360 0.15998 0.19574 1 1 C 1S -0.02269 -0.02398 -0.03302 0.00370 -0.08192 2 1PX -0.07055 -0.07669 0.10633 0.13603 0.01764 3 1PY -0.23473 -0.23117 0.13206 0.00093 -0.29747 4 1PZ 0.49376 0.48058 -0.40995 0.03067 -0.09039 5 2 C 1S 0.00547 0.00902 0.00689 -0.27190 -0.03600 6 1PX -0.07222 0.08605 -0.09144 0.57614 0.04523 7 1PY -0.11063 0.16867 -0.21613 0.02103 -0.35063 8 1PZ 0.41746 -0.41346 0.49321 0.12133 -0.20122 9 3 H 1S 0.01038 0.00734 0.01033 -0.21662 0.08776 10 4 H 1S 0.00857 -0.00158 -0.00259 0.09532 -0.25140 11 5 H 1S 0.06054 0.04696 0.06009 -0.05918 0.39829 12 6 C 1S 0.00547 -0.00902 0.00688 0.27190 -0.03600 13 1PX 0.07222 0.08606 0.09144 0.57614 -0.04522 14 1PY -0.11063 -0.16868 -0.21614 -0.02103 -0.35063 15 1PZ -0.41746 -0.41345 -0.49321 0.12133 0.20122 16 7 C 1S -0.02269 0.02398 -0.03302 -0.00370 -0.08192 17 1PX 0.07056 -0.07670 -0.10634 0.13603 -0.01764 18 1PY -0.23474 0.23118 0.13207 -0.00092 -0.29747 19 1PZ -0.49376 0.48058 0.40995 0.03068 0.09040 20 8 H 1S 0.06054 -0.04696 0.06009 0.05917 0.39830 21 9 H 1S 0.01037 -0.00734 0.01032 0.21662 0.08777 22 10 H 1S 0.00857 0.00158 -0.00259 -0.09532 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07951 -0.19042 -0.09230 0.17746 0.40745 2 1PX -0.07985 0.22667 0.44251 0.37062 0.11923 3 1PY -0.18249 -0.36095 -0.12672 0.07863 0.09173 4 1PZ -0.10776 -0.11593 0.04470 0.10388 0.05640 5 2 C 1S -0.24521 0.39083 0.26637 0.04283 -0.23180 6 1PX 0.04801 0.15177 0.17598 -0.22242 -0.20497 7 1PY -0.29872 -0.22525 -0.14657 -0.12027 0.03928 8 1PZ -0.07865 -0.03272 -0.04454 -0.08819 -0.00856 9 3 H 1S 0.04513 -0.02366 -0.34985 -0.45969 -0.39279 10 4 H 1S -0.30249 -0.13357 0.13415 0.08338 -0.15150 11 5 H 1S 0.43704 -0.15049 -0.10874 0.14941 0.18334 12 6 C 1S 0.24521 -0.39083 0.26638 -0.04281 -0.23180 13 1PX 0.04801 0.15177 -0.17598 -0.22243 0.20495 14 1PY 0.29872 0.22525 -0.14657 0.12027 0.03929 15 1PZ -0.07865 -0.03271 0.04454 -0.08820 0.00856 16 7 C 1S -0.07951 0.19042 -0.09231 -0.17750 0.40743 17 1PX -0.07984 0.22666 -0.44251 0.37063 -0.11920 18 1PY 0.18249 0.36095 -0.12672 -0.07863 0.09173 19 1PZ -0.10776 -0.11593 -0.04471 0.10389 -0.05640 20 8 H 1S -0.43704 0.15048 -0.10876 -0.14942 0.18333 21 9 H 1S -0.04512 0.02366 -0.34984 0.45973 -0.39275 22 10 H 1S 0.30248 0.13357 0.13416 -0.08336 -0.15150 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20130 -0.37799 2 1PX 0.07847 0.06680 3 1PY 0.30199 0.14906 4 1PZ 0.14613 0.06870 5 2 C 1S -0.17927 -0.01338 6 1PX -0.11247 0.02089 7 1PY -0.15711 -0.28340 8 1PZ -0.10934 -0.08052 9 3 H 1S 0.02433 0.16867 10 4 H 1S 0.42488 0.40845 11 5 H 1S 0.27968 0.20743 12 6 C 1S -0.17927 0.01338 13 1PX 0.11247 0.02090 14 1PY -0.15711 0.28340 15 1PZ 0.10935 -0.08052 16 7 C 1S -0.20131 0.37799 17 1PX -0.07848 0.06680 18 1PY 0.30199 -0.14906 19 1PZ -0.14614 0.06871 20 8 H 1S 0.27968 -0.20743 21 9 H 1S 0.02432 -0.16868 22 10 H 1S 0.42489 -0.40844 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04954 5 2 C 1S 0.32541 -0.32347 0.38965 0.09259 1.10586 6 1PX 0.30036 -0.11397 0.39574 -0.05572 0.01170 7 1PY -0.39594 0.40492 -0.19127 -0.40210 0.05837 8 1PZ -0.09591 -0.05719 -0.39950 0.79972 0.02511 9 3 H 1S 0.55679 0.79038 0.04339 0.17562 -0.01424 10 4 H 1S 0.55356 -0.27017 -0.68632 -0.34059 0.00428 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.56275 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 0.26147 13 1PX -0.01082 0.02879 -0.00663 -0.00265 0.46086 14 1PY 0.00786 0.00177 -0.01070 0.03008 -0.02298 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 0.10656 16 7 C 1S -0.01061 0.01277 0.01819 -0.03163 -0.00453 17 1PX -0.01277 0.00768 -0.00472 0.00012 -0.01840 18 1PY 0.01819 0.00471 0.04766 -0.09508 0.00050 19 1PZ 0.03163 0.00011 0.09508 -0.13939 -0.01514 20 8 H 1S 0.03270 -0.04103 0.00362 0.07033 -0.02064 21 9 H 1S 0.00387 -0.00206 -0.00700 0.01000 0.05261 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02667 1.03798 8 1PZ 0.00894 0.03114 0.99012 9 3 H 1S 0.00119 0.00992 0.00282 0.85116 10 4 H 1S -0.01144 0.01451 0.00338 -0.00047 0.84622 11 5 H 1S 0.27291 0.68035 0.32748 -0.02232 0.08890 12 6 C 1S -0.46086 -0.02298 -0.10656 0.05261 -0.01915 13 1PX -0.63712 -0.02241 -0.18299 0.07809 -0.02848 14 1PY 0.02241 0.09256 0.01956 -0.00600 0.00013 15 1PZ -0.18300 -0.01956 0.18115 0.01769 -0.00392 16 7 C 1S 0.01082 0.00786 0.00458 0.00387 0.00229 17 1PX 0.02878 -0.00177 0.02115 0.00206 0.00958 18 1PY 0.00663 -0.01070 0.01217 -0.00700 -0.00111 19 1PZ -0.00265 -0.03008 -0.01011 -0.01000 -0.00728 20 8 H 1S 0.02969 0.01341 -0.01622 -0.01135 0.00638 21 9 H 1S -0.07809 -0.00600 -0.01769 0.00861 -0.00279 22 10 H 1S 0.02848 0.00012 0.00392 -0.00279 0.01503 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02968 -0.01170 0.97876 14 1PY 0.01341 0.05838 -0.02667 1.03798 15 1PZ 0.01622 -0.02511 0.00894 -0.03114 0.99012 16 7 C 1S 0.03270 0.32541 -0.30036 -0.39594 0.09591 17 1PX 0.04103 0.32347 -0.11396 -0.40493 -0.05721 18 1PY 0.00362 0.38965 -0.39575 -0.19126 0.39950 19 1PZ -0.07033 -0.09258 -0.05573 0.40210 0.79971 20 8 H 1S -0.00240 0.56275 -0.27291 0.68035 -0.32749 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 -0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09645 18 1PY -0.05134 -0.04587 1.06593 19 1PZ 0.00989 0.02896 -0.02952 1.04954 20 8 H 1S -0.00798 -0.00465 -0.02167 0.01317 0.85877 21 9 H 1S 0.55679 -0.79038 0.04338 -0.17563 -0.02232 22 10 H 1S 0.55356 0.27016 -0.68632 0.34060 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04954 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00000 1.03798 8 1PZ 0.00000 0.00000 0.99012 9 3 H 1S 0.00000 0.00000 0.00000 0.85116 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.09645 18 1PY 0.00000 0.00000 1.06593 19 1PZ 0.00000 0.00000 0.00000 1.04954 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04954 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 H 1S 0.85116 10 4 H 1S 0.84622 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 C 1S 1.11920 17 1PX 1.09645 18 1PY 1.06593 19 1PZ 1.04954 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112718 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846222 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112719 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331124 0.000000 0.000000 0.000000 8 H 0.000000 0.858773 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken atomic charges: 1 1 C -0.331123 2 C -0.112718 3 H 0.148837 4 H 0.153778 5 H 0.141226 6 C -0.112719 7 C -0.331124 8 H 0.141227 9 H 0.148837 10 H 0.153778 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028507 2 C 0.028508 6 C 0.028508 7 C -0.028508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.427436 2 C -0.085380 3 H 0.195534 4 H 0.168144 5 H 0.149129 6 C -0.085381 7 C -0.427436 8 H 0.149130 9 H 0.195533 10 H 0.168145 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063758 2 C 0.063750 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.063749 7 C -0.063758 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061063103320D+01 E-N=-1.143417139356D+02 KE=-1.311230600363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013617 2 O -0.942006 -0.919935 3 O -0.802822 -0.789243 4 O -0.683117 -0.673574 5 O -0.614230 -0.577715 6 O -0.544818 -0.475387 7 O -0.536705 -0.498296 8 O -0.471842 -0.460853 9 O -0.434989 -0.423351 10 O -0.413338 -0.383756 11 O -0.358996 -0.340425 12 V 0.019433 -0.241454 13 V 0.063600 -0.213466 14 V 0.159981 -0.164500 15 V 0.195742 -0.190144 16 V 0.210841 -0.215679 17 V 0.214465 -0.145233 18 V 0.217529 -0.160816 19 V 0.232870 -0.178396 20 V 0.233338 -0.205561 21 V 0.235896 -0.192294 22 V 0.242626 -0.195008 Total kinetic energy from orbitals=-1.311230600363D+01 Exact polarizability: 50.206 0.000 36.607 -3.203 0.000 11.224 Approx polarizability: 30.369 0.000 29.171 -1.594 0.000 7.186 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0909 -0.5664 -0.1393 0.5015 1.0580 3.1419 Low frequencies --- 77.9617 281.9639 431.3744 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9617 281.9639 431.3744 Red. masses -- 1.6801 2.2354 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7311 7.4258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 8 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6800 675.2176 915.4021 Red. masses -- 1.7110 1.3261 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8400 0.5697 5.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 -0.03 2 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 4 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 7 6 -0.05 -0.03 0.02 0.02 0.02 0.00 0.12 -0.01 0.03 8 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 9 1 -0.11 0.38 0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 10 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3408 972.9805 1038.6930 Red. masses -- 1.1660 1.3855 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9937 4.7856 38.7325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 2 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 4 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 8 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 9 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1660 1046.8644 1136.8700 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0835 134.8341 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 2 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 3 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 4 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 5 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 7 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 8 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 9 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 10 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3627 1285.9729 1328.6439 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3138 0.2116 10.9196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 2 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 4 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 8 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5216 1778.4117 1789.4381 Red. masses -- 1.2725 8.4040 9.0933 Frc consts -- 1.3675 15.6603 17.1556 IR Inten -- 24.4848 2.3325 0.9381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 8 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5649 2723.6031 2746.5553 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3601 0.0503 73.6244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 2 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 3 1 0.39 -0.02 0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 4 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 5 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 0.19 0.50 0.24 6 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 7 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 8 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 9 1 0.39 0.02 0.07 0.42 0.02 0.08 0.29 0.01 0.05 10 1 0.11 -0.38 0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.6239 2784.5604 2790.5968 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3570 140.9235 74.7428 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 2 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.24 0.01 -0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 4 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 5 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 8 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 9 1 0.24 0.01 0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88919 322.57490 390.87198 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03248 0.26851 0.22159 Rotational constants (GHZ): 21.51339 5.59480 4.61722 Zero-point vibrational energy 206184.6 (Joules/Mol) 49.27930 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.17 405.68 620.65 865.68 971.49 (Kelvin) 1317.06 1345.75 1399.90 1494.45 1503.76 1506.20 1635.70 1811.94 1850.23 1911.62 1943.10 2558.73 2574.60 3915.72 3918.65 3951.68 3960.41 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249593D-23 -23.602767 -54.347379 Total V=0 0.330495D+13 12.519166 28.826444 Vib (Bot) 0.434099D-35 -35.362411 -81.424960 Vib (Bot) 1 0.264242D+01 0.422002 0.971696 Vib (Bot) 2 0.681159D+00 -0.166752 -0.383960 Vib (Bot) 3 0.403482D+00 -0.394176 -0.907624 Vib (Bot) 4 0.247742D+00 -0.606000 -1.395366 Vib (V=0) 0.574806D+01 0.759522 1.748863 Vib (V=0) 1 0.318931D+01 0.503697 1.159805 Vib (V=0) 2 0.134497D+01 0.128713 0.296373 Vib (V=0) 3 0.114249D+01 0.057854 0.133213 Vib (V=0) 4 0.105801D+01 0.024490 0.056391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368156D+05 4.566032 10.513677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000749 0.000000174 -0.000000367 2 6 -0.000000290 0.000001296 0.000000655 3 1 0.000000005 0.000000006 0.000000012 4 1 -0.000000108 0.000000102 -0.000000027 5 1 -0.000000065 0.000000258 -0.000000625 6 6 -0.000001126 -0.000002267 0.000000786 7 6 0.000000865 0.000000269 -0.000000413 8 1 -0.000000129 0.000000427 -0.000000014 9 1 0.000000195 0.000000057 -0.000000482 10 1 -0.000000096 -0.000000321 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002267 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001820 RMS 0.000000589 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13356 0.14017 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78880 Angle between quadratic step and forces= 78.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A4 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A7 2.16679 0.00000 0.00000 0.00001 0.00001 2.16680 A8 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99617 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D2 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D3 -3.13202 0.00000 0.00000 -0.00001 -0.00001 -3.13203 D4 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D5 0.77779 0.00000 0.00000 0.00019 0.00019 0.77798 D6 -2.37726 0.00000 0.00000 0.00017 0.00017 -2.37710 D7 -2.37730 0.00000 0.00000 0.00020 0.00020 -2.37710 D8 0.75083 0.00000 0.00000 0.00018 0.00018 0.75101 D9 3.12896 0.00000 0.00000 -0.00003 -0.00003 3.12893 D10 -0.00480 0.00000 0.00000 -0.00004 -0.00004 -0.00484 D11 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D12 -3.13201 0.00000 0.00000 -0.00002 -0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.217347D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4625 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.2782 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.4746 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.1482 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3726 -DE/DX = 0.0 ! ! A7 A(2,6,7) 124.148 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.373 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4745 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2581 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4623 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.2745 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.4516 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.2774 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 44.5641 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -136.2072 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -136.209 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 43.0196 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 179.2765 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.2751 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1003 -DE/DX = 0.0 ! ! 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Wilson Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:02:58 2018.