Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYIN G ALL AGAIN\optimisation of butadiene 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 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=-5,140=1/1,2,3; 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=1,13=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=15,26=1/3(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=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------- optimisation of butadiene ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.36078 0.80573 -0.19665 C 0.04062 0.80552 -0.19665 C 0.73816 2.01327 -0.19665 C 0.06074 3.18701 -0.19781 H 0.57548 -0.12121 -0.19665 H 1.80816 2.01311 -0.19573 H 0.59588 4.11358 -0.19873 H -1.00926 3.18717 -0.19781 H -1.89564 1.73246 -0.19665 H -1.89592 -0.12083 -0.19665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3552 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.0 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(7,4,8) 120.0 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 179.9432 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,4) 179.9432 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,6) -0.0568 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) -179.9432 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 0.0568 calculate D2E/DX2 analytically ! ! D11 D(6,3,4,7) 0.0568 calculate D2E/DX2 analytically ! ! D12 D(6,3,4,8) -179.9432 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 -1.360780 0.805732 -0.196646 2 6 0 0.040620 0.805521 -0.196646 3 6 0 0.738158 2.013272 -0.196646 4 6 0 0.060735 3.187011 -0.197811 5 1 0 0.575480 -0.121207 -0.196646 6 1 0 1.808157 2.013111 -0.195727 7 1 0 0.595875 4.113577 -0.198730 8 1 0 -1.009265 3.187173 -0.197811 9 1 0 -1.895641 1.732460 -0.196646 10 1 0 -1.895920 -0.120835 -0.196646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.421506 1.394712 0.000000 4 C 2.773301 2.381576 1.355200 0.000000 5 H 2.146700 1.070000 2.140669 3.348025 0.000000 6 H 3.391155 2.140669 1.070000 2.105120 2.464712 7 H 3.843221 3.354333 2.105120 1.070000 4.234834 8 H 2.407244 2.602792 2.105120 1.070000 3.668351 9 H 1.070000 2.146700 2.648726 2.437853 3.089097 10 H 1.070000 2.146700 3.390100 3.843221 2.471400 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 H 3.714416 3.446357 1.703483 0.000000 10 H 4.274800 4.913175 3.424773 1.853294 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 -1.404174 -0.546483 -0.000111 2 6 0 -0.677119 0.651562 0.000198 3 6 0 0.717260 0.621083 -0.000258 4 6 0 1.369050 -0.567082 0.000164 5 1 0 -1.191740 1.589680 0.000784 6 1 0 1.272383 1.535817 -0.000942 7 1 0 2.438795 -0.590465 0.000733 8 1 0 0.813928 -1.481816 -0.000072 9 1 0 -0.889552 -1.484600 -0.000697 10 1 0 -2.473918 -0.523100 0.000239 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6247004 6.7819686 4.9716137 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.653504360164 -1.032702971386 -0.000210303658 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 -1.279569099008 1.231274548357 0.000373751613 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 C3 Shell 3 SP 6 bf 9 - 12 1.355425165231 1.173676994003 -0.000487974792 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 C4 Shell 4 SP 6 bf 13 - 16 2.587130302652 -1.071629622916 0.000310251304 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 H5 Shell 5 S 6 bf 17 - 17 -2.252062991770 3.004059506373 0.001480792994 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 H6 Shell 6 S 6 bf 18 - 18 2.404454661150 2.902273992062 -0.001779317677 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 H7 Shell 7 S 6 bf 19 - 19 4.608654114194 -1.115816989185 0.001386110296 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 H8 Shell 8 S 6 bf 20 - 20 1.538100978132 -2.800227161314 -0.000135385942 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 -1.681010477209 -2.805487945555 -0.001317345043 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 -4.675028336764 -0.988515090730 0.000450798569 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 cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.6448739229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612441182559E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.46D-02 Max=1.17D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.68D-03 Max=2.19D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.31D-04 Max=2.42D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.15D-05 Max=1.69D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=7.71D-06 Max=5.24D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.37D-06 Max=7.15D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 24 RMS=1.16D-07 Max=6.27D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=1.76D-08 Max=7.92D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=7.66D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.05873 -0.92027 -0.82449 -0.67135 -0.63520 Alpha occ. eigenvalues -- -0.55389 -0.50827 -0.46118 -0.45365 -0.44052 Alpha occ. eigenvalues -- -0.33811 Alpha virt. eigenvalues -- -0.00122 0.07079 0.17463 0.18285 0.20789 Alpha virt. eigenvalues -- 0.21526 0.22208 0.22381 0.23539 0.23690 Alpha virt. eigenvalues -- 0.25011 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05873 -0.92027 -0.82449 -0.67135 -0.63520 1 1 C 1S 0.32548 0.48831 0.37877 0.26387 0.07819 2 1PX 0.11125 0.00323 -0.05159 -0.13406 -0.34863 3 1PY 0.08940 0.11354 -0.14368 -0.28620 0.15703 4 1PZ 0.00001 0.00004 -0.00003 -0.00012 0.00016 5 2 C 1S 0.48206 0.35838 -0.29501 -0.30601 0.02771 6 1PX 0.10755 -0.21489 -0.20364 0.16556 -0.33951 7 1PY -0.09347 -0.09680 -0.24793 -0.13890 0.25289 8 1PZ -0.00006 0.00000 0.00000 -0.00019 0.00019 9 3 C 1S 0.52850 -0.28332 -0.29622 0.30269 -0.01252 10 1PX -0.08103 -0.23981 0.19246 0.20539 0.33096 11 1PY -0.10834 0.10868 -0.25818 0.16329 0.22831 12 1PZ 0.00007 -0.00001 0.00002 -0.00021 -0.00006 13 4 C 1S 0.39004 -0.44911 0.36010 -0.25611 0.09916 14 1PX -0.11509 -0.02037 0.04824 -0.08195 0.38931 15 1PY 0.11622 -0.10782 -0.15183 0.31729 0.11101 16 1PZ -0.00005 0.00003 0.00002 -0.00016 0.00012 17 5 H 1S 0.16361 0.17626 -0.20230 -0.27501 0.26458 18 6 H 1S 0.18299 -0.14562 -0.20354 0.29926 0.23219 19 7 H 1S 0.12876 -0.21908 0.19922 -0.18813 0.29589 20 8 H 1S 0.17850 -0.14082 0.25306 -0.24543 -0.15266 21 9 H 1S 0.15808 0.16738 0.25991 0.22226 -0.16768 22 10 H 1S 0.10399 0.23070 0.20766 0.21558 0.26319 6 7 8 9 10 O O O O O Eigenvalues -- -0.55389 -0.50827 -0.46118 -0.45365 -0.44052 1 1 C 1S -0.00733 0.06512 0.01533 0.01146 0.00012 2 1PX 0.05839 0.52212 -0.34327 -0.03393 0.00042 3 1PY 0.44775 0.01673 0.13213 0.40481 0.00153 4 1PZ 0.00024 -0.00029 0.00043 -0.00145 0.38709 5 2 C 1S 0.02741 0.06498 0.02229 -0.06348 -0.00036 6 1PX -0.21220 -0.01198 0.44410 -0.11178 -0.00072 7 1PY -0.36253 -0.29609 -0.19567 -0.31738 -0.00160 8 1PZ 0.00004 -0.00034 0.00018 -0.00262 0.55095 9 3 C 1S 0.02024 -0.05586 0.04494 0.04895 0.00020 10 1PX 0.18604 0.02983 -0.44211 0.12724 0.00116 11 1PY -0.39533 0.25814 0.00942 0.36236 0.00208 12 1PZ 0.00015 -0.00025 0.00072 -0.00313 0.59127 13 4 C 1S -0.01148 -0.06522 0.00748 -0.01311 -0.00015 14 1PX -0.08123 0.47979 0.31232 -0.21269 -0.00136 15 1PY 0.44974 -0.00189 -0.08442 -0.40294 -0.00179 16 1PZ -0.00006 0.00013 0.00072 -0.00222 0.44385 17 5 H 1S -0.13987 -0.15331 -0.30270 -0.22591 -0.00087 18 6 H 1S -0.16378 0.14627 -0.15284 0.34391 0.00187 19 7 H 1S -0.07928 0.31830 0.25593 -0.16298 -0.00096 20 8 H 1S -0.28146 -0.17144 -0.10533 0.32281 0.00159 21 9 H 1S -0.29085 0.16793 -0.23472 -0.24210 -0.00080 22 10 H 1S -0.04547 -0.34918 0.28195 0.03500 -0.00017 11 12 13 14 15 O V V V V Eigenvalues -- -0.33811 -0.00122 0.07079 0.17463 0.18285 1 1 C 1S -0.00002 -0.00004 0.00006 0.07503 0.14991 2 1PX 0.00014 0.00016 0.00017 0.20767 0.11549 3 1PY -0.00035 -0.00032 -0.00008 0.16235 0.42663 4 1PZ 0.59735 0.58762 0.38476 -0.00001 0.00010 5 2 C 1S 0.00008 -0.00004 0.00003 0.15759 -0.17092 6 1PX 0.00028 -0.00023 -0.00009 0.60377 0.01981 7 1PY -0.00014 0.00020 0.00029 0.12645 0.43168 8 1PZ 0.43574 -0.43913 -0.56013 -0.00012 0.00032 9 3 C 1S -0.00001 0.00000 -0.00002 -0.17910 -0.01846 10 1PX -0.00021 -0.00011 0.00020 0.57572 -0.12670 11 1PY -0.00020 -0.00020 0.00034 -0.07003 0.39115 12 1PZ -0.37974 -0.39217 0.59363 -0.00024 -0.00033 13 4 C 1S -0.00004 0.00003 0.00005 -0.03678 0.09559 14 1PX 0.00043 -0.00027 0.00018 0.18467 -0.10024 15 1PY -0.00003 0.00013 0.00005 -0.09069 0.37363 16 1PZ -0.55597 0.55504 -0.43107 0.00023 0.00001 17 5 H 1S 0.00004 0.00009 -0.00012 0.06560 -0.26573 18 6 H 1S -0.00007 0.00002 -0.00018 -0.11430 -0.29860 19 7 H 1S 0.00014 0.00006 -0.00012 -0.21321 0.04200 20 8 H 1S -0.00011 -0.00006 0.00012 0.07282 0.19173 21 9 H 1S 0.00001 0.00000 0.00001 -0.04269 0.19805 22 10 H 1S 0.00003 0.00000 -0.00001 0.19353 -0.02280 16 17 18 19 20 V V V V V Eigenvalues -- 0.20789 0.21526 0.22208 0.22381 0.23539 1 1 C 1S -0.32227 -0.08256 0.05075 -0.35763 -0.24187 2 1PX -0.27229 -0.26938 0.08103 0.14584 0.40175 3 1PY -0.25124 0.21937 -0.15499 0.20944 -0.05230 4 1PZ -0.00006 0.00019 -0.00012 0.00005 -0.00015 5 2 C 1S 0.49589 -0.02114 -0.26565 -0.11948 -0.06818 6 1PX -0.07328 -0.15105 0.01699 0.06077 -0.24929 7 1PY -0.23453 0.05785 -0.35028 -0.12258 0.06854 8 1PZ -0.00002 0.00005 -0.00011 -0.00012 0.00012 9 3 C 1S -0.21983 0.44711 0.26623 -0.08726 0.10733 10 1PX 0.12860 0.11180 0.03263 -0.05184 -0.21794 11 1PY 0.23199 -0.24326 0.31289 -0.17428 -0.03045 12 1PZ -0.00019 0.00004 -0.00016 0.00016 0.00004 13 4 C 1S 0.04060 -0.28733 -0.08379 -0.37441 0.22001 14 1PX 0.08721 0.39558 0.09073 -0.13085 0.34342 15 1PY 0.36167 -0.21734 0.13799 0.15278 -0.00274 16 1PZ 0.00006 0.00023 0.00004 -0.00012 0.00015 17 5 H 1S -0.23288 -0.09172 0.48226 0.19804 -0.10821 18 6 H 1S -0.07732 -0.19603 -0.45479 0.20832 0.04803 19 7 H 1S -0.12460 -0.16342 -0.01636 0.39421 -0.44611 20 8 H 1S 0.32092 0.19577 0.25893 0.26445 -0.00938 21 9 H 1S 0.12301 0.36253 -0.24690 0.30652 -0.02805 22 10 H 1S 0.00021 -0.21149 0.03824 0.38825 0.51543 21 22 V V Eigenvalues -- 0.23690 0.25011 1 1 C 1S 0.12264 0.29825 2 1PX -0.19402 0.14280 3 1PY 0.18659 -0.21158 4 1PZ 0.00014 -0.00015 5 2 C 1S -0.23910 0.03427 6 1PX 0.19375 -0.08021 7 1PY -0.12743 0.24436 8 1PZ -0.00012 0.00011 9 3 C 1S -0.28683 0.00292 10 1PX -0.26090 -0.06436 11 1PY -0.10185 -0.25732 12 1PZ 0.00010 0.00009 13 4 C 1S 0.17946 -0.33755 14 1PX 0.26329 0.15903 15 1PY 0.25658 0.18160 16 1PZ 0.00007 0.00006 17 5 H 1S 0.32493 -0.20791 18 6 H 1S 0.37025 0.18519 19 7 H 1S -0.34884 0.08549 20 8 H 1S 0.16905 0.47726 21 9 H 1S 0.11516 -0.46783 22 10 H 1S -0.25940 -0.06720 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13650 2 1PX -0.03293 1.09912 3 1PY -0.05731 -0.04573 1.06037 4 1PZ -0.00001 -0.00005 0.00005 1.01333 5 2 C 1S 0.29046 0.26279 0.41742 0.00014 1.10351 6 1PX -0.24724 -0.09871 -0.33601 0.00024 -0.02953 7 1PY -0.42348 -0.33057 -0.45173 -0.00054 0.05902 8 1PZ -0.00010 0.00020 -0.00051 0.94712 0.00003 9 3 C 1S -0.00435 -0.01625 0.00585 0.00001 0.28494 10 1PX 0.00951 0.02250 0.01591 0.00000 -0.49271 11 1PY 0.00992 -0.00741 0.00822 0.00005 0.00478 12 1PZ -0.00001 -0.00002 -0.00003 0.00408 0.00009 13 4 C 1S -0.03996 -0.02744 0.02091 -0.00004 -0.00318 14 1PX 0.02776 0.01134 -0.01626 0.00017 0.01652 15 1PY 0.02149 0.01420 -0.05269 -0.00015 0.00813 16 1PZ 0.00006 -0.00005 0.00022 -0.32059 -0.00001 17 5 H 1S -0.01074 -0.00561 -0.02535 -0.00003 0.57400 18 6 H 1S 0.04160 0.03385 0.05604 0.00008 -0.01859 19 7 H 1S 0.01450 0.00929 -0.00803 0.00001 0.05023 20 8 H 1S 0.00293 0.02345 -0.00450 0.00002 -0.01980 21 9 H 1S 0.56773 0.38572 -0.70117 -0.00045 -0.00013 22 10 H 1S 0.56987 -0.80400 0.02100 0.00027 -0.01400 6 7 8 9 10 6 1PX 0.99357 7 1PY -0.03713 1.04188 8 1PZ -0.00002 0.00004 0.98684 9 3 C 1S 0.48654 -0.01774 -0.00017 1.09412 10 1PX -0.65026 0.01617 0.00033 0.02919 0.99998 11 1PY 0.02313 0.09742 0.00005 0.06148 0.03644 12 1PZ 0.00019 -0.00003 0.32059 -0.00002 0.00002 13 4 C 1S -0.00587 0.00912 0.00000 0.30210 0.23312 14 1PX 0.02079 0.00877 -0.00004 -0.24770 -0.06087 15 1PY -0.01287 0.00628 0.00004 0.43457 0.31757 16 1PZ 0.00004 -0.00007 0.00457 -0.00015 0.00006 17 5 H 1S -0.38421 0.69988 0.00043 -0.01806 0.02221 18 6 H 1S -0.02037 0.00286 -0.00002 0.56884 0.40892 19 7 H 1S 0.06727 -0.00623 -0.00005 -0.01081 0.00119 20 8 H 1S -0.02392 0.00129 0.00003 0.00369 -0.00551 21 9 H 1S 0.00873 0.01957 0.00001 -0.01831 0.02218 22 10 H 1S 0.00158 0.01335 0.00000 0.04603 -0.06296 11 12 13 14 15 11 1PY 1.04664 12 1PZ -0.00001 0.98762 13 4 C 1S -0.44040 0.00014 1.12709 14 1PX 0.31028 -0.00044 0.03197 1.10770 15 1PY -0.46608 0.00031 -0.06313 0.04122 1.06587 16 1PZ 0.00061 0.94713 0.00002 -0.00002 -0.00004 17 5 H 1S 0.00033 0.00005 0.04156 -0.03065 0.05362 18 6 H 1S 0.68894 -0.00036 -0.00691 0.00112 -0.02202 19 7 H 1S 0.00900 0.00004 0.56416 0.80724 -0.02139 20 8 H 1S 0.01618 -0.00005 0.56221 -0.41148 -0.68952 21 9 H 1S 0.00072 0.00000 0.00067 -0.02035 -0.00197 22 10 H 1S -0.00267 0.00001 0.01513 -0.01015 -0.00879 16 17 18 19 20 16 1PZ 1.01221 17 5 H 1S -0.00014 0.86024 18 6 H 1S -0.00002 -0.01273 0.85890 19 7 H 1S 0.00029 -0.01237 -0.01661 0.85374 20 8 H 1S -0.00003 0.00980 0.08182 -0.01315 0.84638 21 9 H 1S -0.00002 0.07595 0.00809 -0.00014 0.08221 22 10 H 1S -0.00001 -0.01469 -0.01179 0.00090 -0.00040 21 22 21 9 H 1S 0.84914 22 10 H 1S -0.01451 0.85524 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13650 2 1PX 0.00000 1.09912 3 1PY 0.00000 0.00000 1.06037 4 1PZ 0.00000 0.00000 0.00000 1.01333 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10351 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 0.99357 7 1PY 0.00000 1.04188 8 1PZ 0.00000 0.00000 0.98684 9 3 C 1S 0.00000 0.00000 0.00000 1.09412 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99998 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.04664 12 1PZ 0.00000 0.98762 13 4 C 1S 0.00000 0.00000 1.12709 14 1PX 0.00000 0.00000 0.00000 1.10770 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06587 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.01221 17 5 H 1S 0.00000 0.86024 18 6 H 1S 0.00000 0.00000 0.85890 19 7 H 1S 0.00000 0.00000 0.00000 0.85374 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84638 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 0.84914 22 10 H 1S 0.00000 0.85524 Gross orbital populations: 1 1 1 C 1S 1.13650 2 1PX 1.09912 3 1PY 1.06037 4 1PZ 1.01333 5 2 C 1S 1.10351 6 1PX 0.99357 7 1PY 1.04188 8 1PZ 0.98684 9 3 C 1S 1.09412 10 1PX 0.99998 11 1PY 1.04664 12 1PZ 0.98762 13 4 C 1S 1.12709 14 1PX 1.10770 15 1PY 1.06587 16 1PZ 1.01221 17 5 H 1S 0.86024 18 6 H 1S 0.85890 19 7 H 1S 0.85374 20 8 H 1S 0.84638 21 9 H 1S 0.84914 22 10 H 1S 0.85524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.309321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128357 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.312876 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860245 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858904 7 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.853738 0.000000 0.000000 0.000000 8 H 0.000000 0.846383 0.000000 0.000000 9 H 0.000000 0.000000 0.849141 0.000000 10 H 0.000000 0.000000 0.000000 0.855244 Mulliken charges: 1 1 C -0.309321 2 C -0.125792 3 C -0.128357 4 C -0.312876 5 H 0.139755 6 H 0.141096 7 H 0.146262 8 H 0.153617 9 H 0.150859 10 H 0.144756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013705 2 C 0.013963 3 C 0.012739 4 C -0.012997 APT charges: 1 1 C -0.309321 2 C -0.125792 3 C -0.128357 4 C -0.312876 5 H 0.139755 6 H 0.141096 7 H 0.146262 8 H 0.153617 9 H 0.150859 10 H 0.144756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013705 2 C 0.013963 3 C 0.012739 4 C -0.012997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0122 Y= 0.0476 Z= -0.0001 Tot= 0.0492 N-N= 7.164487392292D+01 E-N=-1.162778610379D+02 KE=-1.315812382963D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058734 -1.036572 2 O -0.920266 -0.900750 3 O -0.824487 -0.810641 4 O -0.671347 -0.664366 5 O -0.635196 -0.597914 6 O -0.553888 -0.491564 7 O -0.508275 -0.477380 8 O -0.461178 -0.434181 9 O -0.453645 -0.433527 10 O -0.440515 -0.405820 11 O -0.338105 -0.326345 12 V -0.001217 -0.253924 13 V 0.070788 -0.205655 14 V 0.174633 -0.138056 15 V 0.182848 -0.161481 16 V 0.207892 -0.178208 17 V 0.215260 -0.178121 18 V 0.222077 -0.208466 19 V 0.223812 -0.219722 20 V 0.235387 -0.180413 21 V 0.236898 -0.185433 22 V 0.250110 -0.190074 Total kinetic energy from orbitals=-1.315812382963D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 32.975 1.187 34.149 0.005 0.000 4.348 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 0.067329632 -0.014578940 0.000001952 2 6 -0.093436797 -0.041500315 0.000027907 3 6 0.009233739 0.058842294 -0.000025219 4 6 0.022956211 -0.009445783 0.000021224 5 1 0.004739435 -0.008724203 0.000000708 6 1 0.012532005 -0.002150471 -0.000010731 7 1 -0.003796079 0.007275894 0.000014373 8 1 -0.006367944 0.009993367 -0.000031454 9 1 -0.008236287 -0.000532047 0.000002302 10 1 -0.004953915 0.000820204 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.093436797 RMS 0.025770640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073150504 RMS 0.018784823 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 --- -0.00442 0.01703 0.01778 0.02995 0.03236 Eigenvalues --- 0.05119 0.05432 0.08411 0.08708 0.10772 Eigenvalues --- 0.11292 0.11777 0.12582 0.16333 0.26337 Eigenvalues --- 0.27238 0.27556 0.27966 0.28262 0.29407 Eigenvalues --- 0.41360 0.51026 0.65658 0.83361 RFO step: Lambda=-2.41057678D-02 EMin=-4.42254980D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14796707 RMS(Int)= 0.06042482 Iteration 2 RMS(Cart)= 0.09712857 RMS(Int)= 0.00400718 Iteration 3 RMS(Cart)= 0.00632140 RMS(Int)= 0.00036868 Iteration 4 RMS(Cart)= 0.00001625 RMS(Int)= 0.00036860 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.05414 0.00000 -0.13588 -0.13588 2.51238 R2 2.02201 0.00366 0.00000 0.02180 0.02180 2.04381 R3 2.02201 0.00177 0.00000 0.01696 0.01696 2.03896 R4 2.63562 0.07315 0.00000 0.11486 0.11486 2.75048 R5 2.02201 0.00993 0.00000 0.03941 0.03941 2.06141 R6 2.56096 0.00038 0.00000 -0.03311 -0.03311 2.52784 R7 2.02201 0.01253 0.00000 0.03796 0.03796 2.05997 R8 2.02201 0.00440 0.00000 0.01559 0.01559 2.03759 R9 2.02201 0.00637 0.00000 0.02117 0.02117 2.04318 A1 2.09440 0.00681 0.00000 0.04209 0.04209 2.13648 A2 2.09440 0.00135 0.00000 0.05044 0.05044 2.14483 A3 2.09440 -0.00816 0.00000 -0.09253 -0.09254 2.00186 A4 2.09440 0.02868 0.00000 0.05203 0.05175 2.14614 A5 2.09440 -0.01460 0.00000 0.01632 0.01600 2.11040 A6 2.09440 -0.01408 0.00000 -0.06836 -0.06862 2.02578 A7 2.09440 0.03117 0.00000 0.04805 0.04778 2.14217 A8 2.09440 -0.01776 0.00000 -0.06369 -0.06394 2.03045 A9 2.09440 -0.01341 0.00000 0.01565 0.01535 2.10975 A10 2.09440 0.00260 0.00000 0.04911 0.04911 2.14351 A11 2.09440 0.00880 0.00000 0.03667 0.03666 2.13106 A12 2.09440 -0.01140 0.00000 -0.08578 -0.08579 2.00861 D1 0.00000 0.00000 0.00000 -0.00447 -0.00396 -0.00396 D2 3.14159 0.00000 0.00000 -0.04998 -0.05049 3.09111 D3 3.14159 0.00000 0.00000 0.00139 0.00189 -3.13970 D4 0.00000 0.00000 0.00000 -0.04413 -0.04463 -0.04463 D5 -0.00099 -0.00001 0.00000 -0.41554 -0.41451 -0.41550 D6 3.14060 0.00000 0.00000 -0.37147 -0.37143 2.76917 D7 3.14060 0.00000 0.00000 -0.37003 -0.37008 2.77052 D8 -0.00099 0.00000 0.00000 -0.32596 -0.32699 -0.32798 D9 -3.14060 -0.00002 0.00000 0.00145 0.00192 -3.13868 D10 0.00099 -0.00002 0.00000 -0.00465 -0.00418 -0.00319 D11 0.00099 -0.00002 0.00000 -0.04261 -0.04307 -0.04208 D12 -3.14060 -0.00002 0.00000 -0.04871 -0.04917 3.09341 Item Value Threshold Converged? Maximum Force 0.073151 0.000450 NO RMS Force 0.018785 0.000300 NO Maximum Displacement 0.639571 0.001800 NO RMS Displacement 0.237379 0.001200 NO Predicted change in Energy=-1.420654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351046 0.716831 -0.107827 2 6 0 -0.033991 0.805142 -0.266333 3 6 0 0.698574 2.054963 -0.125778 4 6 0 0.124289 3.252212 -0.287558 5 1 0 0.566689 -0.082215 -0.470639 6 1 0 1.765480 1.969559 0.080877 7 1 0 0.666376 4.178768 -0.186298 8 1 0 -0.922550 3.358423 -0.536257 9 1 0 -1.963729 1.572798 0.140496 10 1 0 -1.892672 -0.210667 -0.210640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329495 0.000000 3 C 2.447828 1.455493 0.000000 4 C 2.938890 2.452276 1.337677 0.000000 5 H 2.108984 1.090852 2.168837 3.368626 0.000000 6 H 3.364174 2.171294 1.090087 2.115290 2.439477 7 H 4.007637 3.446487 2.124911 1.078248 4.271623 8 H 2.710197 2.716918 2.120269 1.081205 3.749684 9 H 1.081538 2.116293 2.718684 2.713574 3.084732 10 H 1.078973 2.118883 3.443085 4.008189 2.476400 6 7 8 9 10 6 H 0.000000 7 H 2.481937 0.000000 8 H 3.087929 1.822121 0.000000 9 H 3.750730 3.716898 2.174972 0.000000 10 H 4.268541 5.080990 3.712891 1.819091 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 -1.466291 -0.511836 -0.061600 2 6 0 -0.724576 0.581846 0.084252 3 6 0 0.721131 0.586587 -0.084183 4 6 0 1.470016 -0.512188 0.061577 5 1 0 -1.185346 1.547029 0.298897 6 1 0 1.179899 1.551976 -0.298297 7 1 0 2.541345 -0.509542 -0.060345 8 1 0 1.040129 -1.470761 0.317195 9 1 0 -1.039531 -1.471541 -0.319607 10 1 0 -2.538173 -0.513613 0.061886 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3368274 6.0944093 4.7465557 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0609248051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000886 -0.001825 -0.008565 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476407310570E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.008522006 -0.002816827 0.000633022 2 6 0.004152917 -0.007942143 0.002274627 3 6 0.004246904 0.010280021 -0.003415981 4 6 0.002865904 -0.001184596 0.000616622 5 1 0.001682019 -0.000481630 -0.001928753 6 1 0.001035507 -0.001134896 0.001795912 7 1 -0.001034718 0.001193515 -0.000468976 8 1 0.000007141 0.003211473 0.000297785 9 1 -0.002765020 -0.001291918 -0.000294584 10 1 -0.001668646 0.000167000 0.000490326 ------------------------------------------------------------------- Cartesian Forces: Max 0.010280021 RMS 0.003414562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014088688 RMS 0.004358974 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= -1.36D-02 DEPred=-1.42D-02 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 5.0454D-01 2.3962D+00 Trust test= 9.58D-01 RLast= 7.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00542 0.01703 0.01778 0.02990 0.03233 Eigenvalues --- 0.05118 0.05431 0.08443 0.08617 0.10752 Eigenvalues --- 0.11264 0.11731 0.12585 0.16359 0.25960 Eigenvalues --- 0.27201 0.27552 0.28060 0.28263 0.29406 Eigenvalues --- 0.40426 0.49697 0.67162 0.77529 RFO step: Lambda=-5.48797013D-03 EMin=-5.42482199D-03 I= 1 Eig= -5.42D-03 Dot1= 3.15D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.15D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.03D-04. Quartic linear search produced a step of 0.11754. Iteration 1 RMS(Cart)= 0.11815027 RMS(Int)= 0.04997307 Iteration 2 RMS(Cart)= 0.08115716 RMS(Int)= 0.00257665 Iteration 3 RMS(Cart)= 0.00388728 RMS(Int)= 0.00013613 Iteration 4 RMS(Cart)= 0.00000681 RMS(Int)= 0.00013608 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51238 0.01320 -0.01597 0.00944 -0.00653 2.50586 R2 2.04381 0.00048 0.00256 -0.00142 0.00115 2.04496 R3 2.03896 0.00065 0.00199 -0.00144 0.00055 2.03952 R4 2.75048 0.01409 0.01350 -0.01185 0.00165 2.75213 R5 2.06141 0.00168 0.00463 -0.00357 0.00106 2.06247 R6 2.52784 0.00204 -0.00389 0.00297 -0.00092 2.52692 R7 2.05997 0.00144 0.00446 -0.00375 0.00071 2.06067 R8 2.03759 0.00046 0.00183 -0.00159 0.00024 2.03784 R9 2.04318 0.00024 0.00249 -0.00156 0.00092 2.04411 A1 2.13648 0.00300 0.00495 -0.00420 0.00075 2.13723 A2 2.14483 0.00014 0.00593 -0.00330 0.00263 2.14746 A3 2.00186 -0.00314 -0.01088 0.00747 -0.00341 1.99845 A4 2.14614 0.00795 0.00608 -0.00620 -0.00042 2.14572 A5 2.11040 -0.00280 0.00188 -0.00116 0.00041 2.11081 A6 2.02578 -0.00512 -0.00807 0.00586 -0.00251 2.02327 A7 2.14217 0.00821 0.00562 -0.00641 -0.00108 2.14109 A8 2.03045 -0.00517 -0.00752 0.00644 -0.00136 2.02909 A9 2.10975 -0.00300 0.00180 -0.00142 0.00009 2.10983 A10 2.14351 -0.00004 0.00577 -0.00373 0.00204 2.14554 A11 2.13106 0.00329 0.00431 -0.00452 -0.00022 2.13084 A12 2.00861 -0.00324 -0.01008 0.00823 -0.00185 2.00675 D1 -0.00396 -0.00004 -0.00047 -0.00340 -0.00380 -0.00776 D2 3.09111 0.00075 -0.00593 -0.04329 -0.04929 3.04182 D3 -3.13970 -0.00020 0.00022 0.00127 0.00156 -3.13814 D4 -0.04463 0.00058 -0.00525 -0.03862 -0.04393 -0.08857 D5 -0.41550 0.00026 -0.04872 -0.33343 -0.38200 -0.79750 D6 2.76917 -0.00048 -0.04366 -0.29651 -0.34015 2.42903 D7 2.77052 -0.00053 -0.04350 -0.29518 -0.33869 2.43183 D8 -0.32798 -0.00126 -0.03843 -0.25826 -0.29684 -0.62482 D9 -3.13868 -0.00021 0.00023 0.00169 0.00197 -3.13671 D10 -0.00319 -0.00005 -0.00049 -0.00316 -0.00359 -0.00678 D11 -0.04208 0.00053 -0.00506 -0.03669 -0.04180 -0.08389 D12 3.09341 0.00068 -0.00578 -0.04153 -0.04737 3.04604 Item Value Threshold Converged? Maximum Force 0.014089 0.000450 NO RMS Force 0.004359 0.000300 NO Maximum Displacement 0.551131 0.001800 NO RMS Displacement 0.196960 0.001200 NO Predicted change in Energy=-1.573851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350681 0.673734 -0.031409 2 6 0 -0.067926 0.833702 -0.326936 3 6 0 0.657039 2.069299 -0.064773 4 6 0 0.161434 3.274568 -0.364400 5 1 0 0.527862 0.002699 -0.708578 6 1 0 1.672072 1.961010 0.318747 7 1 0 0.696429 4.191753 -0.176124 8 1 0 -0.808741 3.398275 -0.826481 9 1 0 -1.941368 1.452994 0.432142 10 1 0 -1.888700 -0.242220 -0.222143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326041 0.000000 3 C 2.445333 1.456366 0.000000 4 C 3.026832 2.451904 1.337189 0.000000 5 H 2.106601 1.091413 2.168411 3.310265 0.000000 6 H 3.304047 2.171480 1.090462 2.115219 2.489899 7 H 4.072844 3.447243 2.125738 1.078377 4.226120 8 H 2.889458 2.715766 2.120115 1.081694 3.651075 9 H 1.082145 2.114121 2.716335 2.893853 3.082482 10 H 1.079266 2.117501 3.442190 4.073216 2.477171 6 7 8 9 10 6 H 0.000000 7 H 2.484550 0.000000 8 H 3.087347 1.821567 0.000000 9 H 3.650738 3.850813 2.578971 0.000000 10 H 4.222072 5.132750 3.845093 1.817860 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 -1.507192 -0.482966 -0.105765 2 6 0 -0.712817 0.544989 0.160061 3 6 0 0.707997 0.551288 -0.159703 4 6 0 1.512257 -0.483554 0.105513 5 1 0 -1.115978 1.476918 0.560251 6 1 0 1.108783 1.484034 -0.557778 7 1 0 2.565604 -0.481613 -0.125467 8 1 0 1.150492 -1.385432 0.580701 9 1 0 -1.149471 -1.384307 -0.586032 10 1 0 -2.560896 -0.488146 0.127683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2445867 5.7792199 4.7327023 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8935901652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000220 -0.004155 -0.000203 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475365756261E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.011692673 -0.001683301 0.001953786 2 6 0.007425963 -0.009279022 0.003700745 3 6 0.006184068 0.011919882 -0.006722103 4 6 0.001204929 -0.002787811 0.001268164 5 1 0.001578568 0.000510172 -0.003756317 6 1 0.000079341 -0.001454564 0.003457116 7 1 -0.000719862 0.000988373 -0.000913010 8 1 -0.000215589 0.002590196 0.001260940 9 1 -0.002432904 -0.000713525 -0.001197380 10 1 -0.001411843 -0.000090399 0.000948058 ------------------------------------------------------------------- Cartesian Forces: Max 0.011919882 RMS 0.004423525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015710136 RMS 0.003986498 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.01714 0.02001 0.03179 0.03393 Eigenvalues --- 0.05225 0.05581 0.08534 0.08702 0.10855 Eigenvalues --- 0.11262 0.11735 0.12586 0.16367 0.26387 Eigenvalues --- 0.27323 0.27635 0.28111 0.28298 0.29407 Eigenvalues --- 0.43795 0.55134 0.68717 0.78932 RFO step: Lambda=-1.57075284D-03 EMin= 1.25750344D-03 Quartic linear search produced a step of -0.34333. Iteration 1 RMS(Cart)= 0.05052501 RMS(Int)= 0.00160324 Iteration 2 RMS(Cart)= 0.00191029 RMS(Int)= 0.00022257 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00022257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50586 0.01571 0.00224 0.01407 0.01631 2.52217 R2 2.04496 0.00030 -0.00039 -0.00150 -0.00190 2.04306 R3 2.03952 0.00061 -0.00019 0.00173 0.00154 2.04106 R4 2.75213 0.01250 -0.00057 0.02482 0.02425 2.77638 R5 2.06247 0.00179 -0.00036 0.00483 0.00446 2.06693 R6 2.52692 0.00025 0.00032 -0.00733 -0.00702 2.51990 R7 2.06067 0.00143 -0.00024 0.00687 0.00663 2.06730 R8 2.03784 0.00032 -0.00008 0.00361 0.00353 2.04136 R9 2.04411 -0.00005 -0.00032 -0.00014 -0.00046 2.04365 A1 2.13723 0.00223 -0.00026 0.01505 0.01479 2.15202 A2 2.14746 0.00041 -0.00090 0.00804 0.00714 2.15460 A3 1.99845 -0.00264 0.00117 -0.02307 -0.02190 1.97655 A4 2.14572 0.00424 0.00014 0.00912 0.00888 2.15460 A5 2.11081 -0.00033 -0.00014 0.01074 0.01022 2.12103 A6 2.02327 -0.00374 0.00086 -0.01659 -0.01612 2.00714 A7 2.14109 0.00443 0.00037 0.01353 0.01358 2.15467 A8 2.02909 -0.00370 0.00047 -0.02335 -0.02321 2.00588 A9 2.10983 -0.00058 -0.00003 0.01268 0.01234 2.12217 A10 2.14554 0.00019 -0.00070 0.01148 0.01078 2.15632 A11 2.13084 0.00251 0.00008 0.02103 0.02110 2.15194 A12 2.00675 -0.00269 0.00064 -0.03248 -0.03184 1.97491 D1 -0.00776 0.00021 0.00130 0.01075 0.01185 0.00409 D2 3.04182 0.00231 0.01692 0.05430 0.07143 3.11325 D3 -3.13814 -0.00060 -0.00053 0.00857 0.00783 -3.13031 D4 -0.08857 0.00150 0.01508 0.05213 0.06742 -0.02115 D5 -0.79750 0.00199 0.13115 -0.02421 0.10647 -0.69103 D6 2.42903 -0.00004 0.11678 -0.06286 0.05397 2.48300 D7 2.43183 -0.00015 0.11628 -0.06700 0.04923 2.48107 D8 -0.62482 -0.00218 0.10191 -0.10566 -0.00327 -0.62809 D9 -3.13671 -0.00060 -0.00068 0.00749 0.00656 -3.13015 D10 -0.00678 0.00020 0.00123 0.00986 0.01084 0.00406 D11 -0.08389 0.00139 0.01435 0.04619 0.06079 -0.02309 D12 3.04604 0.00219 0.01626 0.04856 0.06508 3.11112 Item Value Threshold Converged? Maximum Force 0.015710 0.000450 NO RMS Force 0.003986 0.000300 NO Maximum Displacement 0.158166 0.001800 NO RMS Displacement 0.050543 0.001200 NO Predicted change in Energy=-8.915215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358965 0.669690 -0.043488 2 6 0 -0.058818 0.818697 -0.305720 3 6 0 0.672850 2.073779 -0.086679 4 6 0 0.163265 3.277427 -0.350712 5 1 0 0.548478 -0.011594 -0.677404 6 1 0 1.694588 1.953006 0.285121 7 1 0 0.703531 4.200618 -0.199855 8 1 0 -0.832711 3.427087 -0.744629 9 1 0 -1.980194 1.462995 0.348444 10 1 0 -1.894604 -0.255893 -0.195035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334673 0.000000 3 C 2.470142 1.469199 0.000000 4 C 3.035105 2.469150 1.333476 0.000000 5 H 2.122343 1.093774 2.170992 3.327578 0.000000 6 H 3.328523 2.170295 1.093970 2.122104 2.469752 7 H 4.092162 3.468396 2.130069 1.080243 4.242030 8 H 2.893402 2.755948 2.128627 1.081452 3.706309 9 H 1.081142 2.129492 2.756997 2.894029 3.101768 10 H 1.080083 2.130048 3.468563 4.091872 2.502201 6 7 8 9 10 6 H 0.000000 7 H 2.503828 0.000000 8 H 3.101700 1.804209 0.000000 9 H 3.707849 3.872672 2.523724 0.000000 10 H 4.241707 5.158567 3.872210 1.804792 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 -1.514896 -0.489436 -0.094381 2 6 0 -0.721175 0.558174 0.137723 3 6 0 0.721910 0.557652 -0.138051 4 6 0 1.514336 -0.489349 0.094342 5 1 0 -1.117279 1.500906 0.525923 6 1 0 1.117748 1.501259 -0.524948 7 1 0 2.577264 -0.487945 -0.098292 8 1 0 1.157269 -1.425283 0.501859 9 1 0 -1.158522 -1.425544 -0.501282 10 1 0 -2.577531 -0.485638 0.098937 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9953105 5.7484824 4.6584625 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7174140633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000711 0.000265 0.000774 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465591117943E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.000316692 -0.000791736 -0.000469153 2 6 -0.001020236 -0.001472578 0.002301382 3 6 0.001491682 0.000117603 -0.002102353 4 6 0.000128934 0.001601340 0.000122303 5 1 -0.000247287 0.000678577 -0.000546987 6 1 -0.000757225 -0.000029940 0.000618489 7 1 0.000188984 -0.000311640 0.000005992 8 1 -0.000054096 0.000285102 0.000175378 9 1 -0.000301480 -0.000069097 -0.000120018 10 1 0.000254033 -0.000007630 0.000014966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301382 RMS 0.000834826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545615 RMS 0.000901076 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 2 3 4 DE= -9.77D-04 DEPred=-8.92D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9437D-01 Trust test= 1.10D+00 RLast= 1.98D-01 DXMaxT set to 5.94D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.01715 0.01973 0.03076 0.03237 Eigenvalues --- 0.05192 0.05494 0.08540 0.09188 0.10733 Eigenvalues --- 0.11307 0.11641 0.12576 0.16391 0.26397 Eigenvalues --- 0.27322 0.27643 0.28114 0.28319 0.29407 Eigenvalues --- 0.42259 0.53291 0.72044 0.75384 RFO step: Lambda=-1.46097801D-04 EMin= 1.12449513D-03 Quartic linear search produced a step of 0.15291. Iteration 1 RMS(Cart)= 0.05694253 RMS(Int)= 0.00125677 Iteration 2 RMS(Cart)= 0.00154582 RMS(Int)= 0.00006035 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00006035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52217 -0.00028 0.00249 -0.00528 -0.00279 2.51938 R2 2.04306 0.00008 -0.00029 0.00026 -0.00003 2.04304 R3 2.04106 -0.00012 0.00024 0.00005 0.00029 2.04135 R4 2.77638 0.00174 0.00371 0.00236 0.00607 2.78246 R5 2.06693 -0.00047 0.00068 -0.00095 -0.00027 2.06667 R6 2.51990 0.00126 -0.00107 0.00108 0.00001 2.51992 R7 2.06730 -0.00049 0.00101 -0.00163 -0.00061 2.06669 R8 2.04136 -0.00017 0.00054 -0.00053 0.00001 2.04137 R9 2.04365 0.00003 -0.00007 -0.00053 -0.00060 2.04305 A1 2.15202 0.00053 0.00226 0.00119 0.00345 2.15547 A2 2.15460 -0.00048 0.00109 -0.00283 -0.00174 2.15285 A3 1.97655 -0.00005 -0.00335 0.00163 -0.00172 1.97483 A4 2.15460 0.00251 0.00136 0.00601 0.00726 2.16186 A5 2.12103 -0.00104 0.00156 0.00088 0.00234 2.12336 A6 2.00714 -0.00147 -0.00247 -0.00670 -0.00927 1.99787 A7 2.15467 0.00255 0.00208 0.00520 0.00718 2.16185 A8 2.00588 -0.00140 -0.00355 -0.00432 -0.00797 1.99790 A9 2.12217 -0.00114 0.00189 -0.00063 0.00115 2.12333 A10 2.15632 -0.00061 0.00165 -0.00494 -0.00329 2.15302 A11 2.15194 0.00059 0.00323 0.00018 0.00341 2.15535 A12 1.97491 0.00003 -0.00487 0.00475 -0.00012 1.97479 D1 0.00409 -0.00009 0.00181 -0.00139 0.00037 0.00446 D2 3.11325 0.00036 0.01092 0.00643 0.01740 3.13065 D3 -3.13031 -0.00016 0.00120 0.00068 0.00182 -3.12848 D4 -0.02115 0.00029 0.01031 0.00849 0.01885 -0.00230 D5 -0.69103 0.00029 0.01628 -0.10545 -0.08928 -0.78032 D6 2.48300 -0.00019 0.00825 -0.11428 -0.10602 2.37697 D7 2.48107 -0.00013 0.00753 -0.11291 -0.10538 2.37568 D8 -0.62809 -0.00061 -0.00050 -0.12174 -0.12212 -0.75021 D9 -3.13015 -0.00019 0.00100 0.00098 0.00193 -3.12822 D10 0.00406 -0.00009 0.00166 -0.00068 0.00092 0.00498 D11 -0.02309 0.00032 0.00930 0.01033 0.01968 -0.00341 D12 3.11112 0.00043 0.00995 0.00867 0.01867 3.12979 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.135106 0.001800 NO RMS Displacement 0.057123 0.001200 NO Predicted change in Energy=-9.722303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360522 0.649748 -0.021522 2 6 0 -0.072157 0.825935 -0.315608 3 6 0 0.659714 2.081090 -0.076969 4 6 0 0.179223 3.289238 -0.373078 5 1 0 0.532641 0.024204 -0.748597 6 1 0 1.655104 1.949697 0.356616 7 1 0 0.728275 4.204320 -0.205450 8 1 0 -0.795294 3.452626 -0.811798 9 1 0 -1.983182 1.417753 0.415858 10 1 0 -1.886383 -0.278797 -0.189409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333197 0.000000 3 C 2.476523 1.472412 0.000000 4 C 3.075925 2.476763 1.333482 0.000000 5 H 2.122266 1.093633 2.167490 3.305506 0.000000 6 H 3.305579 2.167523 1.093646 2.122510 2.487759 7 H 4.126970 3.473659 2.128218 1.080246 4.219793 8 H 2.966503 2.769231 2.130289 1.081136 3.677157 9 H 1.081128 2.130096 2.769078 2.966626 3.102790 10 H 1.080237 2.127857 3.473372 4.126903 2.501235 6 7 8 9 10 6 H 0.000000 7 H 2.501651 0.000000 8 H 3.102973 1.803875 0.000000 9 H 3.677445 3.937382 2.656864 0.000000 10 H 4.219769 5.189896 3.937176 1.803884 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 -1.534439 -0.478861 -0.102972 2 6 0 -0.720073 0.545051 0.153592 3 6 0 0.719895 0.545131 -0.153799 4 6 0 1.534580 -0.478835 0.103025 5 1 0 -1.086894 1.471025 0.605308 6 1 0 1.086863 1.471540 -0.604535 7 1 0 2.592491 -0.465414 -0.115094 8 1 0 1.205966 -1.403336 0.557079 9 1 0 -1.205916 -1.403270 -0.557260 10 1 0 -2.592284 -0.465466 0.115426 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4146477 5.6137929 4.6276585 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6214923000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000063 -0.002000 -0.000116 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464594762690E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.000380665 -0.000464834 0.000022117 2 6 0.000678591 0.000914129 0.000483753 3 6 -0.000508730 -0.000697955 -0.000635547 4 6 0.000320287 0.000223966 0.000086276 5 1 -0.000129548 0.000125832 0.000033038 6 1 -0.000210295 0.000068340 0.000000104 7 1 0.000088822 -0.000154722 0.000074072 8 1 -0.000047400 -0.000093818 0.000021845 9 1 0.000046149 0.000091885 -0.000009651 10 1 0.000142788 -0.000012824 -0.000076007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914129 RMS 0.000335166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808727 RMS 0.000267029 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -9.96D-05 DEPred=-9.72D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 9.9960D-01 6.5025D-01 Trust test= 1.02D+00 RLast= 2.17D-01 DXMaxT set to 6.50D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00123 0.01715 0.01933 0.02942 0.03210 Eigenvalues --- 0.05149 0.05434 0.08544 0.09175 0.10859 Eigenvalues --- 0.11318 0.11756 0.12581 0.16390 0.26318 Eigenvalues --- 0.27309 0.27632 0.28106 0.28309 0.29405 Eigenvalues --- 0.38363 0.54636 0.72024 0.76586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.21381966D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11278 -0.11278 Iteration 1 RMS(Cart)= 0.00499651 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51938 0.00022 -0.00031 0.00090 0.00058 2.51996 R2 2.04304 0.00003 0.00000 0.00004 0.00003 2.04307 R3 2.04135 -0.00005 0.00003 -0.00028 -0.00025 2.04110 R4 2.78246 -0.00081 0.00068 -0.00224 -0.00155 2.78090 R5 2.06667 -0.00018 -0.00003 -0.00010 -0.00013 2.06654 R6 2.51992 -0.00019 0.00000 -0.00022 -0.00022 2.51970 R7 2.06669 -0.00020 -0.00007 -0.00004 -0.00011 2.06658 R8 2.04137 -0.00007 0.00000 -0.00024 -0.00024 2.04113 R9 2.04305 0.00002 -0.00007 0.00012 0.00005 2.04310 A1 2.15547 -0.00002 0.00039 -0.00145 -0.00106 2.15442 A2 2.15285 -0.00014 -0.00020 -0.00105 -0.00124 2.15161 A3 1.97483 0.00017 -0.00019 0.00250 0.00231 1.97713 A4 2.16186 0.00069 0.00082 0.00171 0.00252 2.16438 A5 2.12336 -0.00037 0.00026 -0.00172 -0.00146 2.12190 A6 1.99787 -0.00032 -0.00105 0.00002 -0.00103 1.99684 A7 2.16185 0.00068 0.00081 0.00177 0.00258 2.16442 A8 1.99790 -0.00030 -0.00090 -0.00026 -0.00116 1.99674 A9 2.12333 -0.00038 0.00013 -0.00150 -0.00137 2.12195 A10 2.15302 -0.00017 -0.00037 -0.00096 -0.00133 2.15169 A11 2.15535 -0.00002 0.00038 -0.00123 -0.00084 2.15450 A12 1.97479 0.00019 -0.00001 0.00219 0.00218 1.97697 D1 0.00446 0.00001 0.00004 0.00035 0.00039 0.00485 D2 3.13065 0.00003 0.00196 0.00066 0.00262 3.13327 D3 -3.12848 -0.00004 0.00021 -0.00072 -0.00051 -3.12900 D4 -0.00230 -0.00001 0.00213 -0.00041 0.00172 -0.00058 D5 -0.78032 0.00002 -0.01007 0.00484 -0.00523 -0.78554 D6 2.37697 -0.00003 -0.01196 0.00364 -0.00832 2.36865 D7 2.37568 0.00000 -0.01188 0.00458 -0.00731 2.36838 D8 -0.75021 -0.00006 -0.01377 0.00337 -0.01040 -0.76061 D9 -3.12822 -0.00005 0.00022 -0.00087 -0.00066 -3.12888 D10 0.00498 0.00000 0.00010 -0.00009 0.00001 0.00499 D11 -0.00341 0.00001 0.00222 0.00043 0.00265 -0.00076 D12 3.12979 0.00006 0.00211 0.00121 0.00332 3.13311 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.009141 0.001800 NO RMS Displacement 0.004993 0.001200 NO Predicted change in Energy=-4.529754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361417 0.647078 -0.019438 2 6 0 -0.073765 0.827407 -0.315523 3 6 0 0.657695 2.081957 -0.077501 4 6 0 0.181134 3.291161 -0.375125 5 1 0 0.530674 0.027833 -0.752808 6 1 0 1.650768 1.949776 0.360982 7 1 0 0.733112 4.204005 -0.205719 8 1 0 -0.792206 3.456091 -0.815943 9 1 0 -1.984663 1.413429 0.420045 10 1 0 -1.883912 -0.282923 -0.188927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 C 2.477713 1.471592 0.000000 4 C 3.081745 2.477621 1.333366 0.000000 5 H 2.121628 1.093565 2.166010 3.303654 0.000000 6 H 3.303786 2.165960 1.093588 2.121554 2.487771 7 H 4.132007 3.473401 2.127255 1.080121 4.216716 8 H 2.974723 2.770660 2.129731 1.081163 3.675181 9 H 1.081145 2.129792 2.770656 2.974701 3.101997 10 H 1.080106 2.127321 3.473448 4.131968 2.498952 6 7 8 9 10 6 H 0.000000 7 H 2.498958 0.000000 8 H 3.101977 1.805088 0.000000 9 H 3.675257 3.945275 2.668724 0.000000 10 H 4.216789 5.194383 3.945276 1.805162 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 -1.537435 -0.477713 -0.103376 2 6 0 -0.719446 0.543486 0.154074 3 6 0 0.719511 0.543403 -0.154120 4 6 0 1.537366 -0.477709 0.103386 5 1 0 -1.083876 1.468136 0.610250 6 1 0 1.083987 1.468135 -0.610148 7 1 0 2.594512 -0.460713 -0.117554 8 1 0 1.211189 -1.401898 0.559891 9 1 0 -1.211241 -1.401867 -0.559896 10 1 0 -2.594543 -0.460597 0.117669 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4871299 5.5978818 4.6223075 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6139790566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000245 0.000027 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464537580932E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 0.000157717 -0.000121145 -0.000067425 2 6 0.000033836 0.000460471 0.000146276 3 6 -0.000304274 -0.000430224 -0.000120013 4 6 0.000112618 0.000095686 0.000029733 5 1 -0.000017876 -0.000013891 0.000057436 6 1 -0.000001619 0.000026112 -0.000049896 7 1 0.000008634 -0.000017738 0.000013523 8 1 0.000008926 0.000016317 -0.000017576 9 1 -0.000013986 -0.000018839 0.000019244 10 1 0.000016023 0.000003250 -0.000011302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460471 RMS 0.000141775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374816 RMS 0.000116738 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.72D-06 DEPred=-4.53D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.0936D+00 5.4025D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 6.50D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.01715 0.01960 0.03069 0.03212 Eigenvalues --- 0.05185 0.05460 0.08581 0.09067 0.10779 Eigenvalues --- 0.11311 0.11717 0.12579 0.16396 0.23407 Eigenvalues --- 0.27169 0.27565 0.28137 0.28305 0.29385 Eigenvalues --- 0.30353 0.53860 0.73199 0.76513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.79113556D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40571 -0.42308 0.01737 Iteration 1 RMS(Cart)= 0.00167200 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 -0.00015 0.00028 -0.00041 -0.00013 2.51983 R2 2.04307 0.00000 0.00001 -0.00005 -0.00004 2.04303 R3 2.04110 -0.00001 -0.00011 0.00007 -0.00003 2.04107 R4 2.78090 -0.00037 -0.00073 -0.00057 -0.00131 2.77960 R5 2.06654 -0.00002 -0.00005 0.00023 0.00018 2.06672 R6 2.51970 0.00003 -0.00009 0.00014 0.00006 2.51975 R7 2.06658 -0.00002 -0.00003 0.00017 0.00014 2.06672 R8 2.04113 -0.00001 -0.00010 0.00003 -0.00007 2.04107 R9 2.04310 0.00000 0.00003 -0.00011 -0.00008 2.04303 A1 2.15442 0.00004 -0.00049 0.00051 0.00002 2.15444 A2 2.15161 -0.00004 -0.00047 0.00015 -0.00032 2.15129 A3 1.97713 0.00000 0.00097 -0.00067 0.00030 1.97743 A4 2.16438 0.00030 0.00090 0.00056 0.00146 2.16584 A5 2.12190 -0.00017 -0.00063 -0.00040 -0.00104 2.12087 A6 1.99684 -0.00013 -0.00026 -0.00017 -0.00043 1.99641 A7 2.16442 0.00030 0.00092 0.00049 0.00141 2.16583 A8 1.99674 -0.00012 -0.00033 0.00001 -0.00032 1.99641 A9 2.12195 -0.00018 -0.00058 -0.00051 -0.00108 2.12087 A10 2.15169 -0.00004 -0.00048 0.00006 -0.00043 2.15127 A11 2.15450 0.00004 -0.00040 0.00032 -0.00008 2.15442 A12 1.97697 0.00000 0.00089 -0.00038 0.00051 1.97747 D1 0.00485 0.00000 0.00015 -0.00001 0.00015 0.00500 D2 3.13327 -0.00004 0.00076 -0.00076 0.00000 3.13327 D3 -3.12900 0.00001 -0.00024 0.00024 0.00000 -3.12900 D4 -0.00058 -0.00002 0.00037 -0.00051 -0.00014 -0.00073 D5 -0.78554 -0.00003 -0.00057 0.00053 -0.00004 -0.78559 D6 2.36865 0.00000 -0.00153 0.00122 -0.00031 2.36834 D7 2.36838 0.00000 -0.00113 0.00123 0.00010 2.36847 D8 -0.76061 0.00003 -0.00210 0.00192 -0.00018 -0.76079 D9 -3.12888 0.00001 -0.00030 0.00012 -0.00018 -3.12906 D10 0.00499 0.00000 -0.00001 -0.00005 -0.00007 0.00493 D11 -0.00076 -0.00002 0.00073 -0.00061 0.00012 -0.00064 D12 3.13311 -0.00003 0.00102 -0.00079 0.00023 3.13334 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.004023 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-8.981943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361809 0.646125 -0.019151 2 6 0 -0.074432 0.828107 -0.315123 3 6 0 0.656805 2.082154 -0.078052 4 6 0 0.181749 3.292043 -0.375432 5 1 0 0.530279 0.028491 -0.752199 6 1 0 1.649938 1.949803 0.360428 7 1 0 0.735241 4.203878 -0.205760 8 1 0 -0.791441 3.458205 -0.816019 9 1 0 -1.986137 1.411704 0.420094 10 1 0 -1.882773 -0.284697 -0.188744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333438 0.000000 3 C 2.477994 1.470899 0.000000 4 C 3.083892 2.477952 1.333395 0.000000 5 H 2.121045 1.093662 2.165183 3.303664 0.000000 6 H 3.303676 2.165185 1.093661 2.121008 2.486567 7 H 4.134011 3.473235 2.127010 1.080086 4.215977 8 H 2.977938 2.771717 2.129678 1.081123 3.676134 9 H 1.081126 2.129729 2.771786 2.977964 3.101596 10 H 1.080090 2.127063 3.473282 4.134025 2.497676 6 7 8 9 10 6 H 0.000000 7 H 2.497617 0.000000 8 H 3.101554 1.805326 0.000000 9 H 3.676160 3.948902 2.672722 0.000000 10 H 4.215996 5.196305 3.948898 1.805309 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 -1.538502 -0.477329 -0.103189 2 6 0 -0.719168 0.542815 0.153825 3 6 0 0.719202 0.542800 -0.153804 4 6 0 1.538477 -0.477342 0.103184 5 1 0 -1.083387 1.467729 0.609869 6 1 0 1.083422 1.467662 -0.609950 7 1 0 2.595439 -0.458524 -0.118317 8 1 0 1.213569 -1.402013 0.559520 9 1 0 -1.213627 -1.402037 -0.559482 10 1 0 -2.595478 -0.458482 0.118260 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5193856 5.5926158 4.6198392 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6123044156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000090 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464526202617E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 0.000066686 -0.000036455 -0.000034115 2 6 -0.000050759 0.000065420 -0.000025420 3 6 -0.000072138 -0.000039586 0.000045207 4 6 0.000047849 0.000007453 0.000019978 5 1 0.000014472 -0.000035161 0.000037525 6 1 0.000041782 0.000001549 -0.000040197 7 1 -0.000007986 0.000018912 -0.000004436 8 1 0.000000385 0.000036171 -0.000024843 9 1 -0.000025837 -0.000018150 0.000022947 10 1 -0.000014455 -0.000000153 0.000003354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072138 RMS 0.000034799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114328 RMS 0.000040112 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.14D-06 DEPred=-8.98D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-03 DXNew= 1.0936D+00 9.1859D-03 Trust test= 1.27D+00 RLast= 3.06D-03 DXMaxT set to 6.50D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.01715 0.01959 0.03028 0.03234 Eigenvalues --- 0.05195 0.05507 0.08584 0.09878 0.10609 Eigenvalues --- 0.11299 0.11855 0.12584 0.16267 0.16404 Eigenvalues --- 0.27084 0.27536 0.28129 0.28350 0.29345 Eigenvalues --- 0.29710 0.55399 0.72902 0.78485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18881302D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55620 -0.69462 0.13190 0.00652 Iteration 1 RMS(Cart)= 0.00224064 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00002 -0.00013 0.00014 0.00000 2.51984 R2 2.04303 0.00001 -0.00003 0.00004 0.00001 2.04304 R3 2.04107 0.00001 0.00001 0.00001 0.00002 2.04110 R4 2.77960 0.00003 -0.00055 0.00017 -0.00038 2.77921 R5 2.06672 0.00002 0.00012 0.00002 0.00015 2.06687 R6 2.51975 0.00004 0.00006 -0.00003 0.00003 2.51978 R7 2.06672 0.00002 0.00010 0.00005 0.00015 2.06687 R8 2.04107 0.00001 -0.00001 0.00003 0.00003 2.04110 R9 2.04303 0.00002 -0.00005 0.00006 0.00002 2.04305 A1 2.15444 0.00003 0.00014 0.00006 0.00020 2.15464 A2 2.15129 0.00000 0.00000 -0.00006 -0.00006 2.15123 A3 1.97743 -0.00003 -0.00014 0.00000 -0.00014 1.97729 A4 2.16584 0.00011 0.00042 0.00025 0.00067 2.16651 A5 2.12087 -0.00007 -0.00039 -0.00014 -0.00053 2.12033 A6 1.99641 -0.00005 -0.00003 -0.00011 -0.00014 1.99627 A7 2.16583 0.00011 0.00038 0.00029 0.00067 2.16650 A8 1.99641 -0.00005 0.00003 -0.00019 -0.00015 1.99626 A9 2.12087 -0.00007 -0.00042 -0.00010 -0.00052 2.12035 A10 2.15127 0.00000 -0.00003 0.00000 -0.00003 2.15124 A11 2.15442 0.00004 0.00005 0.00015 0.00020 2.15463 A12 1.97747 -0.00004 -0.00002 -0.00015 -0.00017 1.97730 D1 0.00500 0.00000 0.00002 -0.00013 -0.00011 0.00489 D2 3.13327 -0.00003 -0.00047 -0.00027 -0.00074 3.13254 D3 -3.12900 0.00002 0.00006 -0.00005 0.00001 -3.12899 D4 -0.00073 -0.00002 -0.00044 -0.00018 -0.00062 -0.00135 D5 -0.78559 -0.00003 0.00128 0.00249 0.00377 -0.78181 D6 2.36834 0.00001 0.00167 0.00271 0.00438 2.37272 D7 2.36847 0.00000 0.00175 0.00262 0.00437 2.37284 D8 -0.76079 0.00004 0.00214 0.00284 0.00497 -0.75582 D9 -3.12906 0.00002 -0.00002 0.00006 0.00004 -3.12902 D10 0.00493 0.00000 -0.00004 -0.00002 -0.00006 0.00486 D11 -0.00064 -0.00002 -0.00043 -0.00017 -0.00060 -0.00124 D12 3.13334 -0.00004 -0.00045 -0.00026 -0.00071 3.13264 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-1.842254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362115 0.646160 -0.019902 2 6 0 -0.074391 0.828065 -0.314418 3 6 0 0.656859 2.082131 -0.078745 4 6 0 0.181568 3.292299 -0.374685 5 1 0 0.530884 0.027352 -0.748891 6 1 0 1.651226 1.949815 0.357133 7 1 0 0.735736 4.203888 -0.205799 8 1 0 -0.792414 3.459150 -0.813283 9 1 0 -1.987416 1.412081 0.417376 10 1 0 -1.882519 -0.285127 -0.188743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333440 0.000000 3 C 2.478252 1.470697 0.000000 4 C 3.083971 2.478224 1.333411 0.000000 5 H 2.120800 1.093740 2.164968 3.304834 0.000000 6 H 3.304830 2.164962 1.093739 2.120781 2.484819 7 H 4.134364 3.473367 2.127020 1.080101 4.216677 8 H 2.977738 2.772549 2.129816 1.081133 3.678655 9 H 1.081133 2.129850 2.772597 2.977763 3.101530 10 H 1.080103 2.127044 3.473391 4.134368 2.497183 6 7 8 9 10 6 H 0.000000 7 H 2.497170 0.000000 8 H 3.101506 1.805246 0.000000 9 H 3.678656 3.949441 2.670776 0.000000 10 H 4.216669 5.196806 3.949428 1.805241 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 -1.538570 -0.477542 -0.102680 2 6 0 -0.719244 0.542943 0.153011 3 6 0 0.719266 0.542936 -0.152993 4 6 0 1.538557 -0.477545 0.102677 5 1 0 -1.084329 1.468895 0.606433 6 1 0 1.084333 1.468849 -0.606508 7 1 0 2.595720 -0.458015 -0.117876 8 1 0 1.213677 -1.403250 0.556959 9 1 0 -1.213717 -1.403260 -0.556953 10 1 0 -2.595738 -0.457982 0.117855 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5208380 5.5930877 4.6183012 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6114158195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000020 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523222854E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 0.000033599 -0.000006433 -0.000014967 2 6 -0.000068858 -0.000056980 -0.000032633 3 6 0.000022299 0.000053274 0.000047985 4 6 0.000009519 0.000006666 0.000005068 5 1 0.000008409 -0.000016010 0.000014635 6 1 0.000021514 -0.000000506 -0.000018106 7 1 -0.000005233 0.000011074 -0.000004150 8 1 0.000001336 0.000018355 -0.000010520 9 1 -0.000012633 -0.000009690 0.000008428 10 1 -0.000009952 0.000000249 0.000004259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068858 RMS 0.000024924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103604 RMS 0.000023461 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.98D-07 DEPred=-1.84D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 8.99D-03 DXMaxT set to 6.50D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.01715 0.01920 0.02801 0.03210 Eigenvalues --- 0.05126 0.05414 0.08589 0.09511 0.10943 Eigenvalues --- 0.11325 0.11955 0.12577 0.14682 0.16404 Eigenvalues --- 0.27061 0.27527 0.28115 0.28308 0.29285 Eigenvalues --- 0.29552 0.58146 0.73473 0.80121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.95825889D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.99419 -1.32524 0.33868 -0.00088 -0.00675 Iteration 1 RMS(Cart)= 0.00223570 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51984 -0.00001 0.00003 -0.00006 -0.00003 2.51981 R2 2.04304 0.00000 0.00003 -0.00002 0.00001 2.04305 R3 2.04110 0.00000 0.00004 -0.00001 0.00003 2.04113 R4 2.77921 0.00010 0.00008 0.00005 0.00013 2.77935 R5 2.06687 0.00001 0.00008 -0.00002 0.00006 2.06693 R6 2.51978 0.00003 0.00001 0.00003 0.00004 2.51982 R7 2.06687 0.00001 0.00010 -0.00004 0.00006 2.06693 R8 2.04110 0.00001 0.00005 -0.00002 0.00003 2.04113 R9 2.04305 0.00001 0.00004 -0.00003 0.00001 2.04305 A1 2.15464 0.00001 0.00021 -0.00002 0.00019 2.15483 A2 2.15123 0.00000 0.00003 0.00000 0.00003 2.15126 A3 1.97729 -0.00002 -0.00024 0.00002 -0.00022 1.97707 A4 2.16651 0.00003 0.00025 0.00004 0.00029 2.16680 A5 2.12033 -0.00002 -0.00018 -0.00002 -0.00020 2.12013 A6 1.99627 -0.00001 -0.00007 -0.00002 -0.00009 1.99618 A7 2.16650 0.00004 0.00027 0.00002 0.00029 2.16679 A8 1.99626 -0.00001 -0.00011 0.00003 -0.00008 1.99618 A9 2.12035 -0.00002 -0.00016 -0.00005 -0.00022 2.12013 A10 2.15124 0.00000 0.00008 -0.00005 0.00002 2.15126 A11 2.15463 0.00002 0.00024 -0.00004 0.00020 2.15483 A12 1.97730 -0.00002 -0.00032 0.00010 -0.00022 1.97708 D1 0.00489 0.00000 -0.00015 0.00012 -0.00003 0.00486 D2 3.13254 -0.00001 -0.00060 0.00014 -0.00046 3.13207 D3 -3.12899 0.00001 0.00002 0.00006 0.00008 -3.12891 D4 -0.00135 -0.00001 -0.00043 0.00008 -0.00035 -0.00170 D5 -0.78181 -0.00001 0.00312 0.00079 0.00391 -0.77790 D6 2.37272 0.00000 0.00368 0.00075 0.00443 2.37715 D7 2.37284 0.00000 0.00354 0.00077 0.00431 2.37715 D8 -0.75582 0.00002 0.00410 0.00073 0.00483 -0.75098 D9 -3.12902 0.00001 0.00011 -0.00002 0.00009 -3.12893 D10 0.00486 0.00000 -0.00004 0.00002 -0.00002 0.00484 D11 -0.00124 -0.00001 -0.00049 0.00002 -0.00047 -0.00171 D12 3.13264 -0.00002 -0.00063 0.00005 -0.00057 3.13206 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005914 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-5.432276D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362312 0.646424 -0.020732 2 6 0 -0.074196 0.827785 -0.313795 3 6 0 0.657186 2.082080 -0.079320 4 6 0 0.181227 3.292349 -0.373853 5 1 0 0.531569 0.026056 -0.745785 6 1 0 1.652716 1.949848 0.354004 7 1 0 0.735720 4.203925 -0.205855 8 1 0 -0.793619 3.459527 -0.810410 9 1 0 -1.988319 1.412951 0.414479 10 1 0 -1.882552 -0.285132 -0.188690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333425 0.000000 3 C 2.478490 1.470767 0.000000 4 C 3.083525 2.478493 1.333431 0.000000 5 H 2.120694 1.093771 2.164992 3.306017 0.000000 6 H 3.306015 2.164995 1.093771 2.120698 2.483442 7 H 4.134226 3.473606 2.127065 1.080118 4.217558 8 H 2.976668 2.773133 2.129950 1.081137 3.680900 9 H 1.081137 2.129946 2.773133 2.976666 3.101536 10 H 1.080119 2.127060 3.473604 4.134228 2.497032 6 7 8 9 10 6 H 0.000000 7 H 2.497035 0.000000 8 H 3.101539 1.805130 0.000000 9 H 3.680903 3.949018 2.667609 0.000000 10 H 4.217555 5.196852 3.949023 1.805128 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 -1.538369 -0.477854 -0.102220 2 6 0 -0.719454 0.543248 0.152240 3 6 0 0.719451 0.543252 -0.152239 4 6 0 1.538371 -0.477854 0.102219 5 1 0 -1.085402 1.470128 0.603139 6 1 0 1.085400 1.470133 -0.603136 7 1 0 2.595782 -0.458027 -0.117204 8 1 0 1.213139 -1.404477 0.554380 9 1 0 -1.213135 -1.404482 -0.554371 10 1 0 -2.595782 -0.458026 0.117191 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5138564 5.5947593 4.6172593 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6107214278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000046 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522445351E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-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 -0.000007748 -0.000002625 0.000001412 2 6 0.000001515 -0.000009111 -0.000005084 3 6 0.000005538 0.000010671 0.000003363 4 6 0.000001259 0.000001250 0.000000047 5 1 -0.000000093 -0.000000558 0.000001293 6 1 -0.000000010 0.000000272 -0.000001213 7 1 -0.000000188 -0.000000016 0.000000218 8 1 0.000000089 0.000000016 -0.000000579 9 1 -0.000000056 0.000000038 0.000001061 10 1 -0.000000305 0.000000064 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010671 RMS 0.000003389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014018 RMS 0.000002953 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -7.78D-08 DEPred=-5.43D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.84D-03 DXMaxT set to 6.50D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.01716 0.01915 0.02790 0.03201 Eigenvalues --- 0.05117 0.05396 0.08592 0.09185 0.10759 Eigenvalues --- 0.11304 0.11770 0.12570 0.14712 0.16405 Eigenvalues --- 0.27065 0.27528 0.28111 0.28290 0.29287 Eigenvalues --- 0.29545 0.51898 0.72563 0.74387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.82382976D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99439 0.06187 -0.09866 0.05317 -0.01076 Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00001 0.00001 0.00000 0.00001 2.51982 R2 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R4 2.77935 0.00001 0.00002 0.00001 0.00003 2.77937 R5 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06693 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 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A2 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A3 1.97707 0.00000 0.00001 0.00000 0.00000 1.97708 A4 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A5 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A6 1.99618 0.00000 0.00000 0.00000 0.00000 1.99618 A7 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99618 0.00000 -0.00001 0.00000 -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 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 -0.00001 0.00001 0.00000 1.97707 D1 0.00486 0.00000 -0.00001 -0.00002 -0.00002 0.00483 D2 3.13207 0.00000 -0.00001 -0.00003 -0.00005 3.13203 D3 -3.12891 0.00000 -0.00001 -0.00002 -0.00002 -3.12893 D4 -0.00170 0.00000 -0.00001 -0.00003 -0.00004 -0.00174 D5 -0.77790 0.00000 0.00014 -0.00018 -0.00004 -0.77794 D6 2.37715 0.00000 0.00015 -0.00016 -0.00002 2.37713 D7 2.37715 0.00000 0.00014 -0.00016 -0.00002 2.37713 D8 -0.75098 0.00000 0.00015 -0.00014 0.00001 -0.75098 D9 -3.12893 0.00000 0.00000 -0.00001 0.00000 -3.12893 D10 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D11 -0.00171 0.00000 -0.00001 -0.00002 -0.00003 -0.00174 D12 3.13206 0.00000 -0.00001 -0.00002 -0.00003 3.13203 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-3.348182D-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(1,9) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,9) 123.4627 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.2581 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.2779 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1482 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.4747 -DE/DX = 0.0 ! ! A6 A(3,2,5) 114.3725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.148 -DE/DX = 0.0 ! ! A8 A(2,3,6) 114.3728 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.4746 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.258 -DE/DX = 0.0 ! ! A11 A(3,4,8) 123.4625 -DE/DX = 0.0 ! ! A12 A(7,4,8) 113.2781 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.2784 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) 179.4546 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.2735 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -0.0973 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -44.5705 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 136.2005 -DE/DX = 0.0 ! ! D7 D(5,2,3,4) 136.2007 -DE/DX = 0.0 ! ! D8 D(5,2,3,6) -43.0282 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.2744 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.2774 -DE/DX = 0.0 ! ! D11 D(6,3,4,7) -0.0979 -DE/DX = 0.0 ! ! D12 D(6,3,4,8) 179.4538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362312 0.646424 -0.020732 2 6 0 -0.074196 0.827785 -0.313795 3 6 0 0.657186 2.082080 -0.079320 4 6 0 0.181227 3.292349 -0.373853 5 1 0 0.531569 0.026056 -0.745785 6 1 0 1.652716 1.949848 0.354004 7 1 0 0.735720 4.203925 -0.205855 8 1 0 -0.793619 3.459527 -0.810410 9 1 0 -1.988319 1.412951 0.414479 10 1 0 -1.882552 -0.285132 -0.188690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333425 0.000000 3 C 2.478490 1.470767 0.000000 4 C 3.083525 2.478493 1.333431 0.000000 5 H 2.120694 1.093771 2.164992 3.306017 0.000000 6 H 3.306015 2.164995 1.093771 2.120698 2.483442 7 H 4.134226 3.473606 2.127065 1.080118 4.217558 8 H 2.976668 2.773133 2.129950 1.081137 3.680900 9 H 1.081137 2.129946 2.773133 2.976666 3.101536 10 H 1.080119 2.127060 3.473604 4.134228 2.497032 6 7 8 9 10 6 H 0.000000 7 H 2.497035 0.000000 8 H 3.101539 1.805130 0.000000 9 H 3.680903 3.949018 2.667609 0.000000 10 H 4.217555 5.196852 3.949023 1.805128 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 -1.538369 -0.477854 -0.102220 2 6 0 -0.719454 0.543248 0.152240 3 6 0 0.719451 0.543252 -0.152239 4 6 0 1.538371 -0.477854 0.102219 5 1 0 -1.085402 1.470128 0.603139 6 1 0 1.085400 1.470133 -0.603136 7 1 0 2.595782 -0.458027 -0.117204 8 1 0 1.213139 -1.404477 0.554380 9 1 0 -1.213135 -1.404482 -0.554371 10 1 0 -2.595782 -0.458026 0.117191 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5138564 5.5947593 4.6172593 ********************************************************************** 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 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 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 0.11686 -0.02856 -0.10601 -0.12951 0.34817 3 1PY 0.10338 -0.09706 -0.13105 -0.29624 -0.14091 4 1PZ 0.02203 -0.02764 -0.01883 -0.11763 -0.09462 5 2 C 1S 0.50840 -0.32405 -0.28404 -0.30964 0.00226 6 1PX 0.05421 0.22631 -0.23244 0.14598 0.29117 7 1PY -0.08925 0.10313 -0.23132 -0.13395 -0.30507 8 1PZ -0.03970 0.01370 -0.01213 -0.12953 -0.11788 9 3 C 1S 0.50839 0.32406 -0.28404 0.30964 0.00226 10 1PX -0.05421 0.22630 0.23244 0.14598 -0.29117 11 1PY -0.08924 -0.10313 -0.23132 0.13395 -0.30507 12 1PZ 0.03970 0.01370 0.01213 -0.12953 0.11788 13 4 C 1S 0.36780 0.47758 0.37312 -0.22776 -0.04132 14 1PX -0.11686 -0.02856 0.10601 -0.12951 -0.34816 15 1PY 0.10338 0.09707 -0.13105 0.29624 -0.14091 16 1PZ -0.02203 -0.02764 0.01882 -0.11762 0.09462 17 5 H 1S 0.18136 -0.13799 -0.19873 -0.27754 -0.26568 18 6 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 19 7 H 1S 0.12215 0.21094 0.22886 -0.17465 -0.25330 20 8 H 1S 0.14536 0.17416 0.22756 -0.26517 0.14754 21 9 H 1S 0.14536 -0.17415 0.22756 0.26517 0.14755 22 10 H 1S 0.12216 -0.21093 0.22886 0.17465 -0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 0.01253 -0.01538 0.00805 0.04585 2 1PX 0.15642 0.44844 0.19218 0.31088 0.14285 3 1PY 0.40272 0.07141 -0.38443 -0.11575 -0.06704 4 1PZ 0.16564 -0.15122 -0.08604 -0.12730 0.42741 5 2 C 1S 0.00866 0.05359 0.08176 -0.05076 -0.02545 6 1PX -0.31053 -0.04401 0.06034 -0.40071 0.08553 7 1PY -0.30630 -0.24134 0.20671 0.14845 -0.32680 8 1PZ -0.00018 -0.24779 0.25009 0.11117 0.38975 9 3 C 1S 0.00865 -0.05359 -0.08176 -0.05076 0.02545 10 1PX 0.31053 -0.04404 0.06033 0.40072 0.08551 11 1PY -0.30628 0.24136 -0.20671 0.14847 0.32679 12 1PZ 0.00016 -0.24779 0.25009 -0.11115 0.38975 13 4 C 1S -0.01895 -0.01253 0.01538 0.00804 -0.04585 14 1PX -0.15638 0.44845 0.19218 -0.31086 0.14287 15 1PY 0.40271 -0.07144 0.38443 -0.11574 0.06704 16 1PZ -0.16565 -0.15122 -0.08605 0.12733 0.42740 17 5 H 1S -0.11288 -0.17837 0.25738 0.23392 -0.14546 18 6 H 1S -0.11286 0.17838 -0.25738 0.23392 0.14544 19 7 H 1S -0.09521 0.32549 0.17137 -0.27259 0.01836 20 8 H 1S -0.27100 -0.09249 -0.31053 0.21706 0.04654 21 9 H 1S -0.27100 0.09251 0.31053 0.21706 -0.04655 22 10 H 1S -0.09523 -0.32548 -0.17137 -0.27260 -0.01834 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S 0.02270 -0.02398 -0.03303 -0.00370 -0.08191 2 1PX -0.07054 0.07669 -0.10634 0.13604 -0.01763 3 1PY 0.23475 -0.23120 0.13208 -0.00092 -0.29746 4 1PZ -0.49375 0.48056 -0.40995 -0.03067 -0.09040 5 2 C 1S -0.00547 0.00902 0.00688 0.27189 -0.03602 6 1PX -0.07224 -0.08607 0.09145 0.57613 -0.04523 7 1PY 0.11065 0.16870 -0.21617 -0.02103 -0.35061 8 1PZ -0.41745 -0.41344 0.49319 -0.12135 -0.20125 9 3 C 1S -0.00548 -0.00902 0.00688 -0.27189 -0.03600 10 1PX 0.07225 -0.08607 -0.09145 0.57613 0.04523 11 1PY 0.11065 -0.16870 -0.21616 0.02103 -0.35061 12 1PZ 0.41746 -0.41345 -0.49318 -0.12135 0.20125 13 4 C 1S 0.02269 0.02398 -0.03303 0.00370 -0.08192 14 1PX 0.07055 0.07670 0.10634 0.13604 0.01764 15 1PY 0.23476 0.23120 0.13208 0.00092 -0.29747 16 1PZ 0.49375 0.48057 0.40994 -0.03068 0.09040 17 5 H 1S -0.06054 0.04696 0.06010 0.05919 0.39830 18 6 H 1S -0.06054 -0.04696 0.06010 -0.05919 0.39829 19 7 H 1S -0.01038 -0.00734 0.01033 -0.21663 0.08777 20 8 H 1S -0.00857 0.00157 -0.00259 0.09532 -0.25140 21 9 H 1S -0.00856 -0.00157 -0.00259 -0.09532 -0.25141 22 10 H 1S -0.01038 0.00734 0.01033 0.21663 0.08777 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.07950 0.19041 0.09232 -0.17747 0.40741 2 1PX -0.07982 0.22661 0.44255 0.37064 -0.11920 3 1PY 0.18250 0.36092 0.12677 -0.07864 0.09179 4 1PZ 0.10777 0.11594 -0.04469 -0.10390 0.05643 5 2 C 1S 0.24519 -0.39081 -0.26642 -0.04283 -0.23184 6 1PX 0.04803 0.15173 0.17600 -0.22243 0.20497 7 1PY 0.29874 0.22520 0.14661 0.12027 0.03927 8 1PZ 0.07867 0.03271 0.04455 0.08821 -0.00857 9 3 C 1S -0.24519 0.39090 -0.26631 0.04285 -0.23182 10 1PX 0.04804 0.15179 -0.17596 -0.22242 -0.20498 11 1PY -0.29874 -0.22524 0.14654 -0.12027 0.03926 12 1PZ 0.07867 0.03272 -0.04454 0.08821 0.00858 13 4 C 1S 0.07949 -0.19045 0.09227 0.17746 0.40742 14 1PX -0.07981 0.22673 -0.44249 0.37063 0.11923 15 1PY -0.18251 -0.36095 0.12667 0.07863 0.09177 16 1PZ 0.10777 0.11593 0.04473 -0.10389 -0.05643 17 5 H 1S -0.43703 0.15049 0.10875 -0.14942 0.18337 18 6 H 1S 0.43704 -0.15054 0.10872 0.14940 0.18337 19 7 H 1S 0.04511 -0.02369 0.34984 -0.45970 -0.39277 20 8 H 1S -0.30248 -0.13353 -0.13417 0.08338 -0.15145 21 9 H 1S 0.30248 0.13358 -0.13412 -0.08339 -0.15143 22 10 H 1S -0.04511 0.02361 0.34986 0.45971 -0.39274 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20137 -0.37801 2 1PX -0.07844 -0.06679 3 1PY 0.30197 0.14906 4 1PZ 0.14614 0.06871 5 2 C 1S -0.17924 -0.01337 6 1PX 0.11243 -0.02091 7 1PY -0.15710 -0.28339 8 1PZ -0.10936 -0.08053 9 3 C 1S -0.17924 0.01338 10 1PX -0.11244 -0.02091 11 1PY -0.15711 0.28338 12 1PZ 0.10936 -0.08053 13 4 C 1S -0.20136 0.37799 14 1PX 0.07845 -0.06679 15 1PY 0.30197 -0.14906 16 1PZ -0.14614 0.06871 17 5 H 1S 0.27965 0.20741 18 6 H 1S 0.27965 -0.20742 19 7 H 1S 0.02437 -0.16868 20 8 H 1S 0.42491 -0.40844 21 9 H 1S 0.42491 0.40845 22 10 H 1S 0.02438 0.16869 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 1.04955 5 2 C 1S 0.32541 0.32348 0.38964 0.09260 1.10585 6 1PX -0.30037 -0.11398 -0.39576 0.05572 -0.01170 7 1PY -0.39593 -0.40493 -0.19121 -0.40215 0.05838 8 1PZ -0.09592 0.05718 -0.39953 0.79967 0.02511 9 3 C 1S -0.00453 -0.01840 0.00050 0.01514 0.26147 10 1PX 0.01081 0.02878 0.00663 0.00265 -0.46085 11 1PY 0.00786 -0.00177 -0.01070 0.03009 -0.02298 12 1PZ -0.00458 -0.02115 -0.01217 -0.01011 0.10657 13 4 C 1S -0.01061 -0.01277 0.01819 -0.03163 -0.00453 14 1PX 0.01277 0.00768 0.00471 -0.00011 0.01840 15 1PY 0.01819 -0.00471 0.04767 -0.09508 0.00050 16 1PZ 0.03163 -0.00010 0.09508 -0.13937 -0.01514 17 5 H 1S -0.00798 -0.00465 -0.02167 -0.01317 0.56274 18 6 H 1S 0.03270 0.04104 0.00361 0.07034 -0.02064 19 7 H 1S 0.00386 0.00206 -0.00700 0.01000 0.05261 20 8 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.01915 21 9 H 1S 0.55356 0.27015 -0.68631 -0.34063 0.00428 22 10 H 1S 0.55679 -0.79038 0.04339 0.17564 -0.01424 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 C 1S 0.46086 -0.02298 -0.10657 1.10586 10 1PX -0.63710 0.02240 0.18302 0.01170 0.97876 11 1PY -0.02241 0.09257 0.01956 0.05838 0.02667 12 1PZ 0.18302 -0.01956 0.18113 -0.02511 -0.00894 13 4 C 1S -0.01081 0.00786 0.00458 0.32541 0.30037 14 1PX 0.02878 0.00177 -0.02115 -0.32348 -0.11398 15 1PY -0.00663 -0.01070 0.01217 0.38964 0.39576 16 1PZ 0.00265 -0.03009 -0.01011 -0.09259 0.05572 17 5 H 1S -0.27290 0.68034 0.32753 -0.02064 0.02968 18 6 H 1S -0.02968 0.01341 -0.01623 0.56274 0.27289 19 7 H 1S 0.07809 -0.00600 -0.01769 -0.01424 0.00119 20 8 H 1S -0.02848 0.00013 0.00392 0.00428 -0.01144 21 9 H 1S 0.01144 0.01451 0.00338 -0.01915 0.02848 22 10 H 1S -0.00119 0.00991 0.00282 0.05261 -0.07809 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03114 0.99012 13 4 C 1S -0.39593 0.09592 1.11920 14 1PX 0.40494 0.05719 0.03933 1.09645 15 1PY -0.19121 0.39953 -0.05134 0.04587 1.06593 16 1PZ 0.40215 0.79967 0.00989 -0.02896 -0.02952 17 5 H 1S 0.01341 0.01622 0.03270 -0.04104 0.00361 18 6 H 1S 0.68034 -0.32753 -0.00798 0.00465 -0.02167 19 7 H 1S 0.00992 -0.00282 0.55679 0.79038 0.04339 20 8 H 1S 0.01451 -0.00338 0.55356 -0.27015 -0.68631 21 9 H 1S 0.00013 -0.00392 0.00229 -0.00958 -0.00111 22 10 H 1S -0.00600 0.01769 0.00386 -0.00206 -0.00700 16 17 18 19 20 16 1PZ 1.04955 17 5 H 1S -0.07034 0.85877 18 6 H 1S 0.01317 -0.00240 0.85877 19 7 H 1S -0.17564 -0.01135 -0.02233 0.85116 20 8 H 1S 0.34063 0.00638 0.08890 -0.00047 0.84622 21 9 H 1S -0.00728 0.08890 0.00638 -0.00279 0.01503 22 10 H 1S -0.01000 -0.02233 -0.01135 0.00861 -0.00279 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 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 1.04955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.03798 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09645 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06593 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.04955 17 5 H 1S 0.00000 0.85877 18 6 H 1S 0.00000 0.00000 0.85877 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.10585 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99012 13 4 C 1S 1.11920 14 1PX 1.09645 15 1PY 1.06593 16 1PZ 1.04955 17 5 H 1S 0.85877 18 6 H 1S 0.85877 19 7 H 1S 0.85116 20 8 H 1S 0.84622 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858772 7 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851163 0.000000 0.000000 0.000000 8 H 0.000000 0.846222 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.331125 2 C -0.112720 3 C -0.112720 4 C -0.331124 5 H 0.141228 6 H 0.141228 7 H 0.148837 8 H 0.153778 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028508 2 C 0.028509 3 C 0.028508 4 C -0.028508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061072142784D+01 E-N=-1.143418644172D+02 KE=-1.311231692823D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034311 -1.013621 2 O -0.942008 -0.919936 3 O -0.802822 -0.789243 4 O -0.683118 -0.673574 5 O -0.614229 -0.577714 6 O -0.544818 -0.475386 7 O -0.536708 -0.498297 8 O -0.471845 -0.460857 9 O -0.434988 -0.423351 10 O -0.413333 -0.383752 11 O -0.358998 -0.340427 12 V 0.019435 -0.241452 13 V 0.063598 -0.213468 14 V 0.159984 -0.164497 15 V 0.195743 -0.190146 16 V 0.210840 -0.215674 17 V 0.214465 -0.145239 18 V 0.217529 -0.160814 19 V 0.232870 -0.178393 20 V 0.233339 -0.205553 21 V 0.235897 -0.192299 22 V 0.242625 -0.195010 Total kinetic energy from orbitals=-1.311231692823D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C4H6|JJR115|19-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||optimisation of butadiene||0,1|C,-1.3623124513,0.6464244 426,-0.0207319893|C,-0.0741958433,0.8277845268,-0.3137951499|C,0.65718 58909,2.0820802175,-0.0793202958|C,0.1812273833,3.2923492924,-0.373853 0331|H,0.5315685827,0.026055731,-0.7457848108|H,1.652715579,1.94984831 85,0.3540035422|H,0.7357200649,4.2039249623,-0.2058549476|H,-0.7936192 504,3.4595274281,-0.8104099131|H,-1.9883191207,1.4129510328,0.41447949 68|H,-1.8825516049,-0.285132092,-0.1886896994||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0464522|RMSD=6.082e-009|RMSF=3.389e-006|Dipole=0.0484 962,-0.028287,0.0000401|PG=C01 [X(C4H6)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:45:02 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=40,140=1/1,2,3; 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" ------------------------- optimisation of butadiene ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3623124513,0.6464244426,-0.0207319893 C,0,-0.0741958433,0.8277845268,-0.3137951499 C,0,0.6571858909,2.0820802175,-0.0793202958 C,0,0.1812273833,3.2923492924,-0.3738530331 H,0,0.5315685827,0.026055731,-0.7457848108 H,0,1.652715579,1.9498483185,0.3540035422 H,0,0.7357200649,4.2039249623,-0.2058549476 H,0,-0.7936192504,3.4595274281,-0.8104099131 H,0,-1.9883191207,1.4129510328,0.4144794968 H,0,-1.8825516049,-0.285132092,-0.1886896994 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(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4708 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.4627 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 123.2581 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 113.2779 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1482 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.4747 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 114.3725 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.148 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 114.3728 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 121.4746 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 123.258 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 123.4625 calculate D2E/DX2 analytically ! ! A12 A(7,4,8) 113.2781 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.2784 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) 179.4546 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -179.2735 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -0.0973 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -44.5705 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 136.2005 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,4) 136.2007 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,6) -43.0282 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) -179.2744 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 0.2774 calculate D2E/DX2 analytically ! ! D11 D(6,3,4,7) -0.0979 calculate D2E/DX2 analytically ! ! D12 D(6,3,4,8) 179.4538 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 -1.362312 0.646424 -0.020732 2 6 0 -0.074196 0.827785 -0.313795 3 6 0 0.657186 2.082080 -0.079320 4 6 0 0.181227 3.292349 -0.373853 5 1 0 0.531569 0.026056 -0.745785 6 1 0 1.652716 1.949848 0.354004 7 1 0 0.735720 4.203925 -0.205855 8 1 0 -0.793619 3.459527 -0.810410 9 1 0 -1.988319 1.412951 0.414479 10 1 0 -1.882552 -0.285132 -0.188690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333425 0.000000 3 C 2.478490 1.470767 0.000000 4 C 3.083525 2.478493 1.333431 0.000000 5 H 2.120694 1.093771 2.164992 3.306017 0.000000 6 H 3.306015 2.164995 1.093771 2.120698 2.483442 7 H 4.134226 3.473606 2.127065 1.080118 4.217558 8 H 2.976668 2.773133 2.129950 1.081137 3.680900 9 H 1.081137 2.129946 2.773133 2.976666 3.101536 10 H 1.080119 2.127060 3.473604 4.134228 2.497032 6 7 8 9 10 6 H 0.000000 7 H 2.497035 0.000000 8 H 3.101539 1.805130 0.000000 9 H 3.680903 3.949018 2.667609 0.000000 10 H 4.217555 5.196852 3.949023 1.805128 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 -1.538369 -0.477854 -0.102220 2 6 0 -0.719454 0.543248 0.152240 3 6 0 0.719451 0.543252 -0.152239 4 6 0 1.538371 -0.477854 0.102219 5 1 0 -1.085402 1.470128 0.603139 6 1 0 1.085400 1.470133 -0.603136 7 1 0 2.595782 -0.458027 -0.117204 8 1 0 1.213139 -1.404477 0.554380 9 1 0 -1.213135 -1.404482 -0.554371 10 1 0 -2.595782 -0.458026 0.117191 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5138564 5.5947593 4.6172593 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907096393703 -0.903013554844 -0.193167176699 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 -1.359570742129 1.026590177643 0.287691729305 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 C3 Shell 3 SP 6 bf 9 - 12 1.359565995300 1.026597970748 -0.287689496062 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 C4 Shell 4 SP 6 bf 13 - 16 2.907100801040 -0.903013681906 0.193165261685 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 H5 Shell 5 S 6 bf 17 - 17 -2.051113393164 2.778139346875 1.139767408676 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 H6 Shell 6 S 6 bf 18 - 18 2.051108719121 2.778148058722 -1.139762210499 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 H7 Shell 7 S 6 bf 19 - 19 4.905316508087 -0.865546123740 -0.221483161217 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 H8 Shell 8 S 6 bf 20 - 20 2.292500732295 -2.654077592077 1.047626462323 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 -2.292493486440 -2.654085651110 -1.047609566982 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 -4.905317042945 -0.865543508511 0.221459158324 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 cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6107214278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation of butadiene 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522445349E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 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 F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 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 0.11686 -0.02856 -0.10601 -0.12951 0.34817 3 1PY 0.10338 -0.09706 -0.13105 -0.29624 -0.14091 4 1PZ 0.02203 -0.02764 -0.01883 -0.11763 -0.09462 5 2 C 1S 0.50840 -0.32405 -0.28404 -0.30964 0.00226 6 1PX 0.05421 0.22631 -0.23244 0.14598 0.29117 7 1PY -0.08925 0.10313 -0.23132 -0.13395 -0.30507 8 1PZ -0.03970 0.01370 -0.01213 -0.12953 -0.11788 9 3 C 1S 0.50839 0.32406 -0.28404 0.30964 0.00226 10 1PX -0.05421 0.22630 0.23244 0.14598 -0.29117 11 1PY -0.08924 -0.10313 -0.23132 0.13395 -0.30507 12 1PZ 0.03970 0.01370 0.01213 -0.12953 0.11788 13 4 C 1S 0.36780 0.47758 0.37312 -0.22776 -0.04132 14 1PX -0.11686 -0.02856 0.10601 -0.12951 -0.34816 15 1PY 0.10338 0.09707 -0.13105 0.29624 -0.14091 16 1PZ -0.02203 -0.02764 0.01882 -0.11762 0.09462 17 5 H 1S 0.18136 -0.13799 -0.19873 -0.27754 -0.26568 18 6 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 19 7 H 1S 0.12215 0.21094 0.22886 -0.17465 -0.25330 20 8 H 1S 0.14536 0.17416 0.22756 -0.26517 0.14754 21 9 H 1S 0.14536 -0.17415 0.22756 0.26517 0.14755 22 10 H 1S 0.12216 -0.21093 0.22886 0.17465 -0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 0.01253 -0.01538 0.00805 0.04585 2 1PX 0.15642 0.44844 0.19218 0.31088 0.14285 3 1PY 0.40272 0.07141 -0.38443 -0.11575 -0.06704 4 1PZ 0.16564 -0.15122 -0.08604 -0.12730 0.42741 5 2 C 1S 0.00866 0.05359 0.08176 -0.05076 -0.02545 6 1PX -0.31053 -0.04401 0.06034 -0.40071 0.08553 7 1PY -0.30630 -0.24134 0.20671 0.14845 -0.32680 8 1PZ -0.00018 -0.24779 0.25009 0.11117 0.38975 9 3 C 1S 0.00865 -0.05359 -0.08176 -0.05076 0.02545 10 1PX 0.31053 -0.04404 0.06033 0.40072 0.08551 11 1PY -0.30628 0.24136 -0.20671 0.14847 0.32679 12 1PZ 0.00016 -0.24779 0.25009 -0.11115 0.38975 13 4 C 1S -0.01895 -0.01253 0.01538 0.00804 -0.04585 14 1PX -0.15638 0.44845 0.19218 -0.31086 0.14287 15 1PY 0.40271 -0.07144 0.38443 -0.11574 0.06704 16 1PZ -0.16565 -0.15122 -0.08605 0.12733 0.42740 17 5 H 1S -0.11288 -0.17837 0.25738 0.23392 -0.14546 18 6 H 1S -0.11286 0.17838 -0.25738 0.23392 0.14544 19 7 H 1S -0.09521 0.32549 0.17137 -0.27259 0.01836 20 8 H 1S -0.27100 -0.09249 -0.31053 0.21706 0.04654 21 9 H 1S -0.27100 0.09251 0.31053 0.21706 -0.04655 22 10 H 1S -0.09523 -0.32548 -0.17137 -0.27260 -0.01834 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S 0.02270 -0.02398 -0.03303 -0.00370 -0.08191 2 1PX -0.07054 0.07669 -0.10634 0.13604 -0.01763 3 1PY 0.23475 -0.23120 0.13208 -0.00092 -0.29746 4 1PZ -0.49375 0.48056 -0.40995 -0.03067 -0.09040 5 2 C 1S -0.00547 0.00902 0.00688 0.27189 -0.03602 6 1PX -0.07224 -0.08607 0.09145 0.57613 -0.04523 7 1PY 0.11065 0.16870 -0.21617 -0.02103 -0.35061 8 1PZ -0.41745 -0.41344 0.49319 -0.12135 -0.20125 9 3 C 1S -0.00548 -0.00902 0.00688 -0.27189 -0.03600 10 1PX 0.07225 -0.08607 -0.09145 0.57613 0.04523 11 1PY 0.11065 -0.16870 -0.21616 0.02103 -0.35061 12 1PZ 0.41746 -0.41345 -0.49318 -0.12135 0.20125 13 4 C 1S 0.02269 0.02398 -0.03303 0.00370 -0.08192 14 1PX 0.07055 0.07670 0.10634 0.13604 0.01764 15 1PY 0.23476 0.23120 0.13208 0.00092 -0.29747 16 1PZ 0.49375 0.48057 0.40994 -0.03068 0.09040 17 5 H 1S -0.06054 0.04696 0.06010 0.05919 0.39830 18 6 H 1S -0.06054 -0.04696 0.06010 -0.05919 0.39829 19 7 H 1S -0.01038 -0.00734 0.01033 -0.21663 0.08777 20 8 H 1S -0.00857 0.00157 -0.00259 0.09532 -0.25140 21 9 H 1S -0.00856 -0.00157 -0.00259 -0.09532 -0.25141 22 10 H 1S -0.01038 0.00734 0.01033 0.21663 0.08777 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.07950 0.19041 0.09232 -0.17747 0.40741 2 1PX -0.07982 0.22661 0.44255 0.37064 -0.11920 3 1PY 0.18250 0.36092 0.12677 -0.07864 0.09179 4 1PZ 0.10777 0.11594 -0.04469 -0.10390 0.05643 5 2 C 1S 0.24519 -0.39081 -0.26642 -0.04283 -0.23184 6 1PX 0.04803 0.15173 0.17600 -0.22243 0.20497 7 1PY 0.29874 0.22520 0.14661 0.12027 0.03927 8 1PZ 0.07867 0.03271 0.04455 0.08821 -0.00857 9 3 C 1S -0.24519 0.39090 -0.26631 0.04285 -0.23182 10 1PX 0.04804 0.15179 -0.17596 -0.22242 -0.20498 11 1PY -0.29874 -0.22524 0.14654 -0.12027 0.03926 12 1PZ 0.07867 0.03272 -0.04454 0.08821 0.00858 13 4 C 1S 0.07949 -0.19045 0.09227 0.17745 0.40742 14 1PX -0.07981 0.22673 -0.44249 0.37063 0.11923 15 1PY -0.18251 -0.36095 0.12667 0.07863 0.09177 16 1PZ 0.10777 0.11593 0.04473 -0.10389 -0.05643 17 5 H 1S -0.43703 0.15049 0.10875 -0.14942 0.18337 18 6 H 1S 0.43704 -0.15054 0.10872 0.14940 0.18337 19 7 H 1S 0.04511 -0.02369 0.34984 -0.45970 -0.39277 20 8 H 1S -0.30248 -0.13353 -0.13417 0.08338 -0.15145 21 9 H 1S 0.30248 0.13358 -0.13412 -0.08339 -0.15143 22 10 H 1S -0.04511 0.02361 0.34986 0.45972 -0.39274 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20137 -0.37801 2 1PX -0.07844 -0.06679 3 1PY 0.30197 0.14906 4 1PZ 0.14614 0.06871 5 2 C 1S -0.17924 -0.01337 6 1PX 0.11243 -0.02091 7 1PY -0.15710 -0.28339 8 1PZ -0.10936 -0.08053 9 3 C 1S -0.17924 0.01338 10 1PX -0.11244 -0.02091 11 1PY -0.15711 0.28338 12 1PZ 0.10936 -0.08053 13 4 C 1S -0.20136 0.37799 14 1PX 0.07845 -0.06679 15 1PY 0.30197 -0.14906 16 1PZ -0.14614 0.06871 17 5 H 1S 0.27965 0.20741 18 6 H 1S 0.27965 -0.20742 19 7 H 1S 0.02437 -0.16868 20 8 H 1S 0.42491 -0.40844 21 9 H 1S 0.42491 0.40845 22 10 H 1S 0.02438 0.16869 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 1.04955 5 2 C 1S 0.32541 0.32348 0.38964 0.09260 1.10585 6 1PX -0.30037 -0.11398 -0.39576 0.05572 -0.01170 7 1PY -0.39593 -0.40493 -0.19121 -0.40215 0.05838 8 1PZ -0.09592 0.05718 -0.39953 0.79967 0.02511 9 3 C 1S -0.00453 -0.01840 0.00050 0.01514 0.26147 10 1PX 0.01081 0.02878 0.00663 0.00265 -0.46085 11 1PY 0.00786 -0.00177 -0.01070 0.03009 -0.02298 12 1PZ -0.00458 -0.02115 -0.01217 -0.01011 0.10657 13 4 C 1S -0.01061 -0.01277 0.01819 -0.03163 -0.00453 14 1PX 0.01277 0.00768 0.00471 -0.00011 0.01840 15 1PY 0.01819 -0.00471 0.04767 -0.09508 0.00050 16 1PZ 0.03163 -0.00010 0.09508 -0.13937 -0.01514 17 5 H 1S -0.00798 -0.00465 -0.02167 -0.01317 0.56274 18 6 H 1S 0.03270 0.04104 0.00361 0.07034 -0.02064 19 7 H 1S 0.00386 0.00206 -0.00700 0.01000 0.05261 20 8 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.01915 21 9 H 1S 0.55356 0.27015 -0.68631 -0.34063 0.00428 22 10 H 1S 0.55679 -0.79038 0.04339 0.17564 -0.01424 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 C 1S 0.46086 -0.02298 -0.10657 1.10586 10 1PX -0.63710 0.02240 0.18302 0.01170 0.97876 11 1PY -0.02241 0.09257 0.01956 0.05838 0.02667 12 1PZ 0.18302 -0.01956 0.18113 -0.02511 -0.00894 13 4 C 1S -0.01081 0.00786 0.00458 0.32541 0.30037 14 1PX 0.02878 0.00177 -0.02115 -0.32348 -0.11398 15 1PY -0.00663 -0.01070 0.01217 0.38964 0.39576 16 1PZ 0.00265 -0.03009 -0.01011 -0.09259 0.05572 17 5 H 1S -0.27290 0.68034 0.32753 -0.02064 0.02968 18 6 H 1S -0.02968 0.01341 -0.01622 0.56274 0.27289 19 7 H 1S 0.07809 -0.00600 -0.01769 -0.01424 0.00119 20 8 H 1S -0.02848 0.00013 0.00392 0.00428 -0.01144 21 9 H 1S 0.01144 0.01451 0.00338 -0.01915 0.02848 22 10 H 1S -0.00119 0.00991 0.00282 0.05261 -0.07809 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03114 0.99012 13 4 C 1S -0.39593 0.09592 1.11920 14 1PX 0.40494 0.05719 0.03933 1.09645 15 1PY -0.19121 0.39953 -0.05134 0.04587 1.06593 16 1PZ 0.40215 0.79967 0.00989 -0.02896 -0.02952 17 5 H 1S 0.01341 0.01622 0.03270 -0.04104 0.00361 18 6 H 1S 0.68034 -0.32753 -0.00798 0.00465 -0.02167 19 7 H 1S 0.00992 -0.00282 0.55679 0.79038 0.04339 20 8 H 1S 0.01451 -0.00338 0.55356 -0.27015 -0.68631 21 9 H 1S 0.00013 -0.00392 0.00229 -0.00958 -0.00111 22 10 H 1S -0.00600 0.01769 0.00386 -0.00206 -0.00700 16 17 18 19 20 16 1PZ 1.04955 17 5 H 1S -0.07034 0.85877 18 6 H 1S 0.01317 -0.00240 0.85877 19 7 H 1S -0.17564 -0.01135 -0.02233 0.85116 20 8 H 1S 0.34063 0.00638 0.08890 -0.00047 0.84622 21 9 H 1S -0.00728 0.08890 0.00638 -0.00279 0.01503 22 10 H 1S -0.01000 -0.02233 -0.01135 0.00861 -0.00279 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 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 1.04955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.03798 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09645 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06593 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.04955 17 5 H 1S 0.00000 0.85877 18 6 H 1S 0.00000 0.00000 0.85877 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.10585 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99012 13 4 C 1S 1.11920 14 1PX 1.09645 15 1PY 1.06593 16 1PZ 1.04955 17 5 H 1S 0.85877 18 6 H 1S 0.85877 19 7 H 1S 0.85116 20 8 H 1S 0.84622 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858772 7 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851163 0.000000 0.000000 0.000000 8 H 0.000000 0.846222 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.331125 2 C -0.112720 3 C -0.112720 4 C -0.331124 5 H 0.141228 6 H 0.141228 7 H 0.148837 8 H 0.153778 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028508 2 C 0.028509 3 C 0.028508 4 C -0.028508 APT charges: 1 1 C -0.427438 2 C -0.085380 3 C -0.085382 4 C -0.427437 5 H 0.149130 6 H 0.149131 7 H 0.195533 8 H 0.168146 9 H 0.168146 10 H 0.195533 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063759 2 C 0.063750 3 C 0.063749 4 C -0.063758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061072142784D+01 E-N=-1.143418644164D+02 KE=-1.311231692793D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034311 -1.013621 2 O -0.942008 -0.919936 3 O -0.802822 -0.789243 4 O -0.683118 -0.673574 5 O -0.614229 -0.577714 6 O -0.544818 -0.475386 7 O -0.536708 -0.498297 8 O -0.471845 -0.460857 9 O -0.434988 -0.423351 10 O -0.413333 -0.383752 11 O -0.358998 -0.340427 12 V 0.019435 -0.241452 13 V 0.063598 -0.213468 14 V 0.159984 -0.164497 15 V 0.195743 -0.190146 16 V 0.210840 -0.215674 17 V 0.214465 -0.145239 18 V 0.217529 -0.160814 19 V 0.232870 -0.178393 20 V 0.233339 -0.205553 21 V 0.235897 -0.192299 22 V 0.242625 -0.195010 Total kinetic energy from orbitals=-1.311231692793D+01 Exact polarizability: 50.205 0.000 36.606 3.203 0.000 11.225 Approx polarizability: 30.369 0.000 29.171 1.594 0.000 7.187 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 --- -2.9962 -1.7962 -0.2032 0.3077 0.3301 2.4728 Low frequencies --- 77.9169 281.9621 431.3593 Diagonal vibrational polarizability: 1.8276985 2.9961543 5.6200502 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 -- 77.9169 281.9621 431.3593 Red. masses -- 1.6801 2.2353 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7312 7.4253 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 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 -0.05 -0.07 0.07 4 6 0.07 0.06 0.08 -0.20 -0.05 0.02 0.04 -0.02 -0.04 5 1 0.15 -0.17 0.44 -0.03 -0.04 0.24 -0.12 0.16 -0.20 6 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.24 -0.12 -0.16 -0.20 7 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 -0.04 -0.02 -0.49 8 1 0.17 0.18 0.39 -0.38 0.11 0.22 0.27 0.07 0.29 9 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 0.27 -0.07 0.29 10 1 -0.04 0.05 0.07 0.22 -0.35 0.07 -0.04 0.02 -0.49 4 5 6 A A A Frequencies -- 601.6857 675.2117 915.4115 Red. masses -- 1.7110 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8402 0.5699 5.0021 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 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 4 6 0.05 -0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 5 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 6 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 7 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 8 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 9 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 10 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.3428 972.9807 1038.6930 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9907 4.7880 38.7347 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 6 0.01 0.02 0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 4 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 5 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 6 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 7 1 0.06 -0.03 0.23 0.03 0.02 0.08 0.12 -0.42 0.20 8 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 9 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 10 1 0.06 0.03 0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1658 1046.8636 1136.8870 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0877 134.8289 0.0669 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 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 -0.11 -0.06 0.09 4 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 -0.02 0.05 -0.02 5 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 0.61 0.11 0.00 6 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 -0.61 0.11 0.00 7 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 -0.04 -0.04 -0.01 8 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 -0.27 0.12 0.00 9 1 -0.09 0.19 -0.46 -0.13 0.18 -0.46 0.27 0.12 0.00 10 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 1259.3652 1285.9799 1328.6441 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3138 0.2110 10.9204 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 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 0.03 -0.03 0.00 4 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 0.02 -0.03 0.01 5 1 0.60 0.28 -0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 6 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 7 1 0.00 0.05 -0.02 0.01 -0.08 0.03 -0.03 0.46 -0.18 8 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 -0.46 0.15 0.04 9 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 -0.46 -0.15 0.04 10 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 -0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5283 1778.4255 1789.4670 Red. masses -- 1.2726 8.4041 9.0935 Frc consts -- 1.3676 15.6607 17.1564 IR Inten -- 24.4832 2.3332 0.9383 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 -0.38 -0.28 -0.05 3 6 -0.08 0.00 0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 4 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 5 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 6 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 7 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 8 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 9 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 10 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5639 2723.6023 2746.5520 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3522 0.0497 73.6411 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 6 0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 4 6 -0.04 -0.03 0.02 -0.04 -0.03 0.02 0.03 0.02 -0.01 5 1 -0.13 0.33 0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 6 1 -0.13 -0.33 0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 7 1 0.39 -0.02 -0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 8 1 0.11 0.38 -0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 9 1 0.11 -0.38 -0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 10 1 0.39 0.02 -0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.6196 2784.5625 2790.5986 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3545 140.9219 74.7421 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 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 -0.01 0.03 -0.04 0.01 -0.03 0.04 -0.01 5 1 0.20 -0.53 -0.26 0.01 -0.04 -0.02 0.00 -0.02 -0.01 6 1 -0.20 -0.53 0.26 0.01 0.04 -0.02 0.00 -0.02 0.01 7 1 -0.24 0.01 0.04 -0.49 -0.01 0.10 0.49 0.01 -0.10 8 1 -0.05 -0.20 0.09 0.15 0.42 -0.21 -0.15 -0.43 0.21 9 1 0.05 -0.20 -0.09 0.15 -0.42 -0.21 0.15 -0.43 -0.21 10 1 0.24 0.01 -0.04 -0.49 0.01 0.10 -0.49 0.01 0.10 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 -- 83.88739 322.57710 390.86850 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) 1.03250 0.26851 0.22159 Rotational constants (GHZ): 21.51386 5.59476 4.61726 Zero-point vibrational energy 206184.7 (Joules/Mol) 49.27932 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.10 405.68 620.63 865.69 971.48 (Kelvin) 1317.07 1345.75 1399.90 1494.45 1503.76 1506.20 1635.72 1811.94 1850.24 1911.62 1943.11 2558.75 2574.64 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084393 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 69.621 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 7.863 Vibration 1 0.599 1.964 3.943 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 0.249700D-23 -23.602582 -54.346952 Total V=0 0.330652D+13 12.519371 28.826917 Vib (Bot) 0.434290D-35 -35.362220 -81.424522 Vib (Bot) 1 0.264396D+01 0.422255 0.972278 Vib (Bot) 2 0.681163D+00 -0.166749 -0.383953 Vib (Bot) 3 0.403501D+00 -0.394155 -0.907577 Vib (Bot) 4 0.247739D+00 -0.606006 -1.395381 Vib (V=0) 0.575085D+01 0.759732 1.749348 Vib (V=0) 1 0.319082D+01 0.503903 1.160279 Vib (V=0) 2 0.134498D+01 0.128714 0.296376 Vib (V=0) 3 0.114251D+01 0.057858 0.133223 Vib (V=0) 4 0.105801D+01 0.024490 0.056389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368152D+05 4.566027 10.513665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007748 -0.000002625 0.000001411 2 6 0.000001515 -0.000009111 -0.000005083 3 6 0.000005539 0.000010670 0.000003363 4 6 0.000001258 0.000001251 0.000000048 5 1 -0.000000093 -0.000000558 0.000001292 6 1 -0.000000010 0.000000272 -0.000001213 7 1 -0.000000188 -0.000000016 0.000000218 8 1 0.000000089 0.000000016 -0.000000579 9 1 -0.000000056 0.000000037 0.000001062 10 1 -0.000000306 0.000000064 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010670 RMS 0.000003389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014017 RMS 0.000002953 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 0.14016 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42690 0.77718 0.78882 Angle between quadratic step and forces= 71.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00001 0.00000 0.00001 0.00001 2.51982 R2 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R4 2.77935 0.00001 0.00000 0.00003 0.00003 2.77938 R5 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06693 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 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A2 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A3 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A4 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A5 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A6 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A7 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99618 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 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D2 3.13207 0.00000 0.00000 -0.00004 -0.00004 3.13203 D3 -3.12891 0.00000 0.00000 -0.00002 -0.00002 -3.12893 D4 -0.00170 0.00000 0.00000 -0.00004 -0.00004 -0.00174 D5 -0.77790 0.00000 0.00000 -0.00008 -0.00008 -0.77798 D6 2.37715 0.00000 0.00000 -0.00005 -0.00005 2.37710 D7 2.37715 0.00000 0.00000 -0.00005 -0.00005 2.37710 D8 -0.75098 0.00000 0.00000 -0.00003 -0.00003 -0.75101 D9 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D10 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D11 -0.00171 0.00000 0.00000 -0.00003 -0.00003 -0.00174 D12 3.13206 0.00000 0.00000 -0.00003 -0.00003 3.13203 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-3.681804D-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(1,9) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,9) 123.4627 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.2581 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.2779 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1482 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.4747 -DE/DX = 0.0 ! ! A6 A(3,2,5) 114.3725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.148 -DE/DX = 0.0 ! ! A8 A(2,3,6) 114.3728 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.4746 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.258 -DE/DX = 0.0 ! ! A11 A(3,4,8) 123.4625 -DE/DX = 0.0 ! ! A12 A(7,4,8) 113.2781 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.2784 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) 179.4546 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.2735 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -0.0973 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -44.5705 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 136.2005 -DE/DX = 0.0 ! ! D7 D(5,2,3,4) 136.2007 -DE/DX = 0.0 ! ! D8 D(5,2,3,6) -43.0282 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.2744 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.2774 -DE/DX = 0.0 ! ! D11 D(6,3,4,7) -0.0979 -DE/DX = 0.0 ! ! D12 D(6,3,4,8) 179.4538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C4H6|JJR115|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||optim isation of butadiene||0,1|C,-1.3623124513,0.6464244426,-0.0207319893|C ,-0.0741958433,0.8277845268,-0.3137951499|C,0.6571858909,2.0820802175, -0.0793202958|C,0.1812273833,3.2923492924,-0.3738530331|H,0.5315685827 ,0.026055731,-0.7457848108|H,1.652715579,1.9498483185,0.3540035422|H,0 .7357200649,4.2039249623,-0.2058549476|H,-0.7936192504,3.4595274281,-0 .8104099131|H,-1.9883191207,1.4129510328,0.4144794968|H,-1.8825516049, -0.285132092,-0.1886896994||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 64522|RMSD=8.629e-010|RMSF=3.389e-006|ZeroPoint=0.0785316|Thermal=0.08 34484|Dipole=0.0484962,-0.028287,0.0000401|DipoleDeriv=-0.4189904,-0.1 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BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:45:06 2018.