Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6232. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5904 -0.29552 -0.70488 H -1.18683 -1.29524 -0.62397 H -2.64928 -0.27845 -0.91732 C -0.85788 0.80783 -0.54981 H -1.30211 1.8041 -0.63014 C 0.58102 0.80783 -0.24522 H 1.02525 1.8041 -0.16489 C 1.31354 -0.29552 -0.09015 H 0.90995 -1.29524 -0.17105 H 2.37242 -0.27845 0.12228 C -0.83629 -0.95785 0.78991 H -1.41962 -1.8627 0.68529 H -1.42242 -0.05882 0.65506 C 0.46425 -0.95134 1.05621 H 1.04759 -0.0465 1.16084 H 1.05038 -1.85037 1.19106 Add virtual bond connecting atoms H12 and H2 Dist= 2.73D+00. Add virtual bond connecting atoms H13 and C1 Dist= 2.63D+00. Add virtual bond connecting atoms C14 and H9 Dist= 2.55D+00. Add virtual bond connecting atoms H15 and C8 Dist= 2.46D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4458 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(8,15) 1.303 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3502 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3275 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2837 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4611 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 92.2417 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.2538 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 107.9442 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 71.2801 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 111.7522 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.4687 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.1616 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.365 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 114.3653 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 124.1614 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 121.4686 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 123.4609 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 123.2539 calculate D2E/DX2 analytically ! ! A16 A(6,8,15) 80.8731 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.2838 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 99.9263 calculate D2E/DX2 analytically ! ! A19 A(10,8,15) 90.4724 calculate D2E/DX2 analytically ! ! A20 A(8,9,14) 79.6122 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.017 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 123.4928 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 123.4901 calculate D2E/DX2 analytically ! ! A24 A(2,12,11) 70.8782 calculate D2E/DX2 analytically ! ! A25 A(1,13,11) 92.6309 calculate D2E/DX2 analytically ! ! A26 A(9,14,11) 98.0361 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 97.063 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 73.9038 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 123.4929 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 123.4901 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.017 calculate D2E/DX2 analytically ! ! A32 A(8,15,14) 81.7976 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -81.9124 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 97.6819 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 28.7284 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -179.4573 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -0.281 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0971 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 179.2734 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) -99.5043 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,6) 79.6719 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) 10.3408 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) 125.7126 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) -114.364 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,11) -59.6362 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,7) 179.2283 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) -1.543 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 179.2287 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,9) -0.2816 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,10) 179.2729 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,15) -96.1992 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) -179.4574 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) 0.0971 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,15) 84.625 calculate D2E/DX2 analytically ! ! D24 D(6,8,9,14) -76.8296 calculate D2E/DX2 analytically ! ! D25 D(10,8,9,14) 103.576 calculate D2E/DX2 analytically ! ! D26 D(15,8,9,14) 8.7333 calculate D2E/DX2 analytically ! ! D27 D(6,8,15,14) 111.7459 calculate D2E/DX2 analytically ! ! D28 D(9,8,15,14) -10.8568 calculate D2E/DX2 analytically ! ! D29 D(10,8,15,14) -124.607 calculate D2E/DX2 analytically ! ! D30 D(8,9,14,11) 114.9249 calculate D2E/DX2 analytically ! ! D31 D(8,9,14,15) -10.4595 calculate D2E/DX2 analytically ! ! D32 D(8,9,14,16) -122.4416 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,2) 75.0885 calculate D2E/DX2 analytically ! ! D34 D(14,11,12,2) -104.9115 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,1) -69.6265 calculate D2E/DX2 analytically ! ! D36 D(14,11,13,1) 110.3735 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) 75.9761 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) -104.0239 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,8) 8.6093 calculate D2E/DX2 analytically ! ! D44 D(11,14,15,8) -95.9214 calculate D2E/DX2 analytically ! ! D45 D(16,14,15,8) 84.0786 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590403 -0.295518 -0.704877 2 1 0 -1.186826 -1.295238 -0.623968 3 1 0 -2.649280 -0.278446 -0.917319 4 6 0 -0.857880 0.807831 -0.549811 5 1 0 -1.302111 1.804101 -0.630139 6 6 0 0.581018 0.807831 -0.245215 7 1 0 1.025255 1.804097 -0.164892 8 6 0 1.313538 -0.295521 -0.090151 9 1 0 0.909952 -1.295239 -0.171055 10 1 0 2.372416 -0.278454 0.122284 11 6 0 -0.836289 -0.957849 0.789908 12 1 0 -1.419624 -1.862696 0.685285 13 1 0 -1.422417 -0.058819 0.655064 14 6 0 0.464254 -0.951344 1.056214 15 1 0 1.047590 -0.046497 1.160837 16 1 0 1.050383 -1.850374 1.191058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080113 1.805185 0.000000 4 C 1.333422 2.129931 2.127011 0.000000 5 H 2.120636 3.101488 2.496865 1.093776 0.000000 6 C 2.478657 2.773378 3.473694 1.470784 2.164923 7 H 3.397298 3.835353 4.290144 2.164926 2.373412 8 C 2.968292 2.745217 4.048262 2.478655 3.397295 9 H 2.745211 2.145136 3.776097 2.773372 3.835347 10 H 4.048261 3.776101 5.128177 3.473692 4.290142 11 C 1.800487 1.495243 2.581308 2.216515 3.140365 12 H 2.101848 1.445803 2.567147 2.995452 3.897377 13 H 1.390570 1.794479 2.006444 1.587926 2.266427 14 C 2.784451 2.380618 3.747229 2.724345 3.681889 15 H 3.240664 3.120496 4.247279 2.699446 3.486173 16 H 3.603595 2.933871 4.539132 3.706501 4.712342 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 1.333423 2.120634 0.000000 9 H 2.129930 3.101486 1.081140 0.000000 10 H 2.127011 2.496865 1.080112 1.805186 0.000000 11 C 2.489551 3.464871 2.415561 2.021543 3.347100 12 H 3.464118 4.488386 3.244613 2.546026 4.148054 13 H 2.361216 3.183376 2.845492 2.766072 3.838340 14 C 2.191358 3.065661 1.570204 1.350222 2.228472 15 H 1.710131 2.276567 1.302963 1.830911 1.699283 16 H 3.057653 3.897998 2.031826 1.477582 2.315379 11 12 13 14 15 11 C 0.000000 12 H 1.081653 0.000000 13 H 1.081658 1.804132 0.000000 14 C 1.327544 2.125358 2.125336 0.000000 15 H 2.125358 3.100302 2.521288 1.081653 0.000000 16 H 2.125336 2.521288 3.100274 1.081658 1.804132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568858 -0.168231 0.412445 2 1 0 1.009387 -0.932645 0.933525 3 1 0 2.629517 -0.368255 0.371975 4 6 0 1.006835 0.910432 -0.134026 5 1 0 1.603624 1.659800 -0.661888 6 6 0 -0.435889 1.194794 -0.104169 7 1 0 -0.721258 2.131956 -0.590620 8 6 0 -1.342805 0.405656 0.472703 9 1 0 -1.095829 -0.522303 0.969450 10 1 0 -2.398126 0.634579 0.495801 11 6 0 0.286987 -1.174457 -0.353105 12 1 0 0.724485 -2.064021 0.079612 13 1 0 1.018593 -0.524535 -0.813907 14 6 0 -1.013151 -0.907923 -0.321891 15 1 0 -1.450650 -0.018359 -0.754608 16 1 0 -1.744758 -1.557844 0.138911 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0226457 4.3673506 2.8733375 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 153.3075916767 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.542657595227 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0254 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.74D-01 Max=4.00D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.81D-02 Max=2.50D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.05D-02 Max=9.56D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.02D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=8.23D-04 Max=6.42D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.46D-04 Max=8.06D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.23D-05 Max=1.50D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.42D-06 Max=3.49D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 46 RMS=9.00D-07 Max=6.19D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 23 RMS=1.68D-07 Max=7.40D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=2.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 51.54 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.28340 -1.10175 -0.93697 -0.80103 -0.78139 Alpha occ. eigenvalues -- -0.66509 -0.64328 -0.62807 -0.57910 -0.53579 Alpha occ. eigenvalues -- -0.51221 -0.50477 -0.46074 -0.43097 -0.39235 Alpha occ. eigenvalues -- -0.30512 -0.29013 Alpha virt. eigenvalues -- 0.01837 0.03810 0.10282 0.16491 0.17487 Alpha virt. eigenvalues -- 0.18617 0.18776 0.19812 0.20052 0.21107 Alpha virt. eigenvalues -- 0.21473 0.21548 0.21948 0.22349 0.23317 Alpha virt. eigenvalues -- 0.23688 0.24367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.442624 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.771630 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121282 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859276 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.294551 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849279 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.360702 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.723202 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834281 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.371574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850380 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.721171 0.000000 0.000000 0.000000 14 C 0.000000 4.448149 0.000000 0.000000 15 H 0.000000 0.000000 0.690858 0.000000 16 H 0.000000 0.000000 0.000000 0.839045 Mulliken charges: 1 1 C -0.442624 2 H 0.228370 3 H 0.178003 4 C -0.121282 5 H 0.140724 6 C -0.294551 7 H 0.150721 8 C -0.360702 9 H 0.276798 10 H 0.165719 11 C -0.371574 12 H 0.149620 13 H 0.278829 14 C -0.448149 15 H 0.309142 16 H 0.160955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036251 4 C 0.019442 6 C -0.143830 8 C 0.081815 11 C 0.056875 14 C 0.021948 APT charges: 1 1 C -0.727477 2 H 0.248155 3 H 0.230535 4 C 0.005341 5 H 0.154644 6 C -0.310477 7 H 0.185284 8 C -0.322832 9 H 0.259214 10 H 0.212564 11 C -0.312311 12 H 0.198989 13 H 0.319095 14 C -0.651646 15 H 0.299469 16 H 0.211559 Sum of APT charges = 0.00011 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.248787 4 C 0.159985 6 C -0.125193 8 C 0.148946 11 C 0.205773 14 C -0.140618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5414 Y= -1.0106 Z= 0.4073 Tot= 1.2167 N-N= 1.533075916767D+02 E-N=-2.624333546475D+02 KE=-2.139217851293D+01 Exact polarizability: 72.898 -1.192 58.491 1.900 -0.794 23.242 Approx polarizability: 65.068 -2.368 47.788 1.867 -2.024 16.080 Calling FoFJK, ICntrl= 100127 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 -0.053392793 -0.034868588 -0.098678660 2 1 0.001942492 -0.041893384 -0.083089588 3 1 -0.004429387 -0.001356498 0.001786474 4 6 0.128067348 0.134670062 -0.060199979 5 1 -0.000066865 0.000376388 -0.000986011 6 6 -0.109304021 0.152623075 -0.110106961 7 1 -0.000404272 -0.000722982 -0.001119608 8 6 0.111537701 -0.020374933 -0.110314849 9 1 0.033379727 -0.064080598 -0.124798053 10 1 0.017399046 0.004148897 -0.010723261 11 6 -0.112025779 -0.067595557 0.094131882 12 1 -0.003614393 -0.021379158 0.030532965 13 1 -0.042686088 0.018373287 0.140327446 14 6 0.026393000 -0.072396493 0.140100732 15 1 0.012089050 0.041818708 0.161319453 16 1 -0.004884767 -0.027342227 0.031818018 ------------------------------------------------------------------- Cartesian Forces: Max 0.161319453 RMS 0.073424867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.192226261 RMS 0.049418569 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04784 0.00189 0.00669 0.00928 0.01188 Eigenvalues --- 0.01394 0.01622 0.02352 0.02617 0.03077 Eigenvalues --- 0.03558 0.03847 0.04052 0.04324 0.04682 Eigenvalues --- 0.05484 0.06406 0.06938 0.07726 0.07920 Eigenvalues --- 0.09403 0.10208 0.10983 0.11499 0.12120 Eigenvalues --- 0.13497 0.15247 0.16895 0.19531 0.22170 Eigenvalues --- 0.24818 0.25920 0.26958 0.27124 0.28202 Eigenvalues --- 0.28755 0.28992 0.34693 0.40246 0.72815 Eigenvalues --- 0.73599 0.88822 Eigenvectors required to have negative eigenvalues: A3 A25 D33 D5 R4 1 -0.26736 0.24476 -0.23775 0.22568 0.22485 R7 D2 D42 D40 A7 1 0.22107 -0.21404 0.21312 0.19756 0.19271 RFO step: Lambda0=5.701184973D-04 Lambda=-2.81095197D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.03742985 RMS(Int)= 0.00089531 Iteration 2 RMS(Cart)= 0.00085327 RMS(Int)= 0.00027646 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00027645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.06130 0.00000 0.02447 0.02470 2.06775 R2 2.04112 0.00397 0.00000 -0.00018 -0.00018 2.04093 R3 2.51980 0.15413 0.00000 0.04894 0.04898 2.56878 R4 2.62780 0.16523 0.00000 0.13507 0.13533 2.76312 R5 2.73217 0.08152 0.00000 0.08239 0.08242 2.81459 R6 2.06694 0.00044 0.00000 -0.00127 -0.00127 2.06567 R7 2.77938 -0.04545 0.00000 -0.05289 -0.05335 2.72603 R8 2.06693 -0.00090 0.00000 -0.00151 -0.00151 2.06542 R9 2.51980 0.16866 0.00000 0.05127 0.05072 2.57052 R10 2.04306 0.08318 0.00000 0.02110 0.02118 2.06424 R11 2.04112 0.01501 0.00000 0.00328 0.00328 2.04440 R12 2.46224 0.19223 0.00000 0.16310 0.16328 2.62552 R13 2.55155 0.14061 0.00000 0.13038 0.13036 2.68191 R14 2.04403 -0.00186 0.00000 0.00001 -0.00040 2.04363 R15 2.04404 0.06103 0.00000 0.01426 0.01465 2.05869 R16 2.50869 0.12513 0.00000 0.04584 0.04630 2.55500 R17 2.04403 0.10220 0.00000 0.01986 0.01965 2.06368 R18 2.04404 0.02405 0.00000 0.00686 0.00686 2.05089 A1 1.97717 -0.01213 0.00000 -0.00391 -0.00439 1.97279 A2 2.15480 0.02710 0.00000 0.01428 0.01450 2.16931 A3 1.60992 -0.03504 0.00000 -0.00206 -0.00222 1.60770 A4 2.15118 -0.01478 0.00000 -0.01016 -0.01037 2.14081 A5 1.88398 -0.02495 0.00000 -0.03051 -0.03015 1.85383 A6 1.24407 0.08762 0.00000 0.05888 0.05855 1.30262 A7 1.95044 0.02503 0.00000 -0.00459 -0.00441 1.94603 A8 2.12003 -0.00489 0.00000 -0.00993 -0.00991 2.11012 A9 2.16703 0.00947 0.00000 0.00112 0.00102 2.16805 A10 1.99605 -0.00475 0.00000 0.00866 0.00866 2.00470 A11 1.99605 0.00057 0.00000 0.00912 0.00946 2.00552 A12 2.16703 -0.00119 0.00000 -0.00020 -0.00093 2.16610 A13 2.12003 0.00077 0.00000 -0.00881 -0.00846 2.11156 A14 2.15480 0.00594 0.00000 0.00470 0.00441 2.15921 A15 2.15119 -0.00621 0.00000 -0.00834 -0.00857 2.14262 A16 1.41150 0.06926 0.00000 0.04517 0.04495 1.45645 A17 1.97718 0.00006 0.00000 0.00340 0.00329 1.98047 A18 1.74404 -0.05245 0.00000 -0.01897 -0.01890 1.72514 A19 1.57904 0.00566 0.00000 0.00187 0.00218 1.58122 A20 1.38950 0.05396 0.00000 0.01552 0.01562 1.40512 A21 1.97252 -0.00119 0.00000 0.01599 0.01558 1.98810 A22 2.15536 0.02575 0.00000 -0.00008 -0.00059 2.15477 A23 2.15531 -0.02456 0.00000 -0.01591 -0.01509 2.14022 A24 1.23706 0.02862 0.00000 0.02173 0.02148 1.25853 A25 1.61671 0.00351 0.00000 -0.01645 -0.01629 1.60043 A26 1.71105 0.00420 0.00000 -0.00462 -0.00439 1.70666 A27 1.69407 -0.02874 0.00000 0.00093 0.00076 1.69483 A28 1.28987 0.02165 0.00000 0.01943 0.01937 1.30924 A29 2.15536 -0.00421 0.00000 0.00006 0.00012 2.15548 A30 2.15531 -0.00051 0.00000 -0.00746 -0.00761 2.14770 A31 1.97252 0.00471 0.00000 0.00740 0.00736 1.97988 A32 1.42764 0.02511 0.00000 0.00199 0.00201 1.42965 D1 -1.42964 0.00452 0.00000 0.00196 0.00205 -1.42759 D2 1.70487 0.03440 0.00000 0.03361 0.03394 1.73882 D3 0.50141 -0.04222 0.00000 -0.03361 -0.03313 0.46827 D4 -3.13212 -0.01449 0.00000 -0.02423 -0.02443 3.12664 D5 -0.00490 -0.02938 0.00000 -0.03811 -0.03835 -0.04325 D6 0.00170 0.01837 0.00000 0.01058 0.01047 0.01216 D7 3.12891 0.00348 0.00000 -0.00330 -0.00345 3.12546 D8 -1.73668 -0.00792 0.00000 0.00959 0.00937 -1.72731 D9 1.39054 -0.02281 0.00000 -0.00428 -0.00455 1.38599 D10 0.18048 0.02111 0.00000 0.00829 0.00870 0.18918 D11 2.19410 -0.00999 0.00000 -0.00267 -0.00235 2.19175 D12 -1.99603 -0.00506 0.00000 0.00320 0.00236 -1.99367 D13 -1.04085 0.01162 0.00000 0.02520 0.02517 -1.01567 D14 3.12812 0.01902 0.00000 0.01709 0.01711 -3.13795 D15 0.00000 0.00642 0.00000 0.00750 0.00727 0.00727 D16 -0.02693 0.00507 0.00000 0.00396 0.00381 -0.02312 D17 3.12813 -0.00753 0.00000 -0.00563 -0.00603 3.12210 D18 -0.00491 0.02739 0.00000 0.03265 0.03280 0.02788 D19 3.12890 -0.00882 0.00000 -0.00796 -0.00758 3.12133 D20 -1.67899 0.04614 0.00000 0.02663 0.02646 -1.65253 D21 -3.13212 0.01394 0.00000 0.02227 0.02225 -3.10987 D22 0.00170 -0.02227 0.00000 -0.01834 -0.01812 -0.01643 D23 1.47699 0.03269 0.00000 0.01625 0.01591 1.49290 D24 -1.34093 -0.04671 0.00000 -0.04564 -0.04529 -1.38622 D25 1.80774 -0.01371 0.00000 -0.00862 -0.00823 1.79951 D26 0.15242 0.00343 0.00000 -0.00294 -0.00285 0.14958 D27 1.95033 0.01099 0.00000 0.00626 0.00575 1.95608 D28 -0.18949 -0.00647 0.00000 -0.00476 -0.00466 -0.19415 D29 -2.17480 -0.00312 0.00000 -0.00695 -0.00684 -2.18164 D30 2.00582 -0.02117 0.00000 -0.00840 -0.00815 1.99767 D31 -0.18255 -0.01034 0.00000 -0.00754 -0.00737 -0.18993 D32 -2.13701 -0.02313 0.00000 -0.01533 -0.01523 -2.15224 D33 1.31054 -0.00517 0.00000 0.01631 0.01604 1.32659 D34 -1.83105 0.01988 0.00000 0.03061 0.03050 -1.80055 D35 -1.21521 -0.01211 0.00000 -0.01278 -0.01275 -1.22796 D36 1.92638 -0.03716 0.00000 -0.02709 -0.02707 1.89931 D37 1.32603 0.00414 0.00000 -0.00660 -0.00660 1.31944 D38 3.14159 -0.02977 0.00000 -0.00874 -0.00876 3.13283 D39 0.00000 -0.02455 0.00000 -0.02707 -0.02706 -0.02706 D40 -1.81556 0.03178 0.00000 0.00919 0.00910 -1.80646 D41 0.00000 -0.00212 0.00000 0.00705 0.00693 0.00693 D42 3.14159 0.00310 0.00000 -0.01128 -0.01136 3.13023 D43 0.15026 0.00378 0.00000 -0.00189 -0.00185 0.14841 D44 -1.67414 0.02042 0.00000 0.00313 0.00299 -1.67115 D45 1.46745 0.01569 0.00000 0.01973 0.01971 1.48715 Item Value Threshold Converged? Maximum Force 0.192226 0.000450 NO RMS Force 0.049419 0.000300 NO Maximum Displacement 0.138901 0.001800 NO RMS Displacement 0.037804 0.001200 NO Predicted change in Energy=-1.179159D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585768 -0.286033 -0.713809 2 1 0 -1.187540 -1.303152 -0.649216 3 1 0 -2.645120 -0.259459 -0.922381 4 6 0 -0.836208 0.839920 -0.578929 5 1 0 -1.290059 1.830397 -0.667520 6 6 0 0.575412 0.844001 -0.281824 7 1 0 1.026434 1.836483 -0.203391 8 6 0 1.322018 -0.280013 -0.110124 9 1 0 0.924188 -1.292747 -0.206668 10 1 0 2.384019 -0.251891 0.094230 11 6 0 -0.862427 -0.995042 0.833210 12 1 0 -1.434464 -1.901879 0.692024 13 1 0 -1.448145 -0.082573 0.727594 14 6 0 0.463092 -0.983675 1.099474 15 1 0 1.042952 -0.068168 1.234341 16 1 0 1.051195 -1.888303 1.216215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094207 0.000000 3 H 1.080016 1.813409 0.000000 4 C 1.359339 2.172816 2.144471 0.000000 5 H 2.137490 3.135279 2.503726 1.093103 0.000000 6 C 2.476750 2.802364 3.464068 1.442553 2.145162 7 H 3.404291 3.867525 4.288383 2.145600 2.362539 8 C 2.969797 2.763208 4.049490 2.476281 3.404037 9 H 2.751463 2.157627 3.784163 2.790312 3.856074 10 H 4.051334 3.796564 5.130867 3.466274 4.291275 11 C 1.849104 1.548618 2.607906 2.315580 3.227719 12 H 2.147142 1.489419 2.601832 3.080697 3.974808 13 H 1.462183 1.858315 2.046083 1.712443 2.372928 14 C 2.823567 2.425813 3.778011 2.798342 3.756968 15 H 3.279165 3.169868 4.276671 2.764744 3.558731 16 H 3.639484 2.972233 4.570500 3.772007 4.781073 6 7 8 9 10 6 C 0.000000 7 H 1.092974 0.000000 8 C 1.360261 2.139071 0.000000 9 H 2.166330 3.130902 1.092346 0.000000 10 H 2.147896 2.508570 1.081849 1.817973 0.000000 11 C 2.587038 3.558071 2.484542 2.088533 3.411419 12 H 3.539469 4.564333 3.297285 2.596523 4.202456 13 H 2.443818 3.266963 2.900786 2.822292 3.887840 14 C 2.293687 3.157230 1.641957 1.419204 2.288227 15 H 1.830137 2.386429 1.389368 1.894783 1.769765 16 H 3.152139 3.986217 2.102170 1.547712 2.390212 11 12 13 14 15 11 C 0.000000 12 H 1.081440 0.000000 13 H 1.089412 1.819705 0.000000 14 C 1.352045 2.147052 2.145485 0.000000 15 H 2.156495 3.129568 2.542157 1.092053 0.000000 16 H 2.146290 2.540367 3.121877 1.085286 1.820244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563308 -0.200278 0.417100 2 1 0 0.987368 -0.943085 0.977297 3 1 0 2.617559 -0.430158 0.370801 4 6 0 1.030985 0.917771 -0.143616 5 1 0 1.661494 1.631155 -0.680660 6 6 0 -0.372998 1.248174 -0.118620 7 1 0 -0.634781 2.183449 -0.619941 8 6 0 -1.326415 0.482103 0.476730 9 1 0 -1.111514 -0.444384 1.014001 10 1 0 -2.371707 0.760132 0.498172 11 6 0 0.249513 -1.252291 -0.348667 12 1 0 0.659798 -2.127675 0.135980 13 1 0 0.993404 -0.639024 -0.855963 14 6 0 -1.063222 -0.930032 -0.318649 15 1 0 -1.477053 -0.042037 -0.801130 16 1 0 -1.811589 -1.541050 0.175770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5858384 4.3359750 2.7727159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 151.4294995917 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.009416 -0.000704 0.016222 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.423804147137 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0199 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.74D-01 Max=3.66D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.60D-02 Max=2.48D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.87D-03 Max=8.50D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.73D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=7.63D-04 Max=6.81D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.39D-04 Max=6.83D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.03D-05 Max=1.19D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.70D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 42 RMS=7.74D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 13 RMS=1.45D-07 Max=6.71D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=1.65D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 52.58 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. Calling FoFJK, ICntrl= 100127 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 -0.024803762 -0.015631071 -0.070597662 2 1 0.001212576 -0.025418199 -0.072914777 3 1 -0.002692671 -0.000577535 0.002678655 4 6 0.086138219 0.083153474 -0.047143828 5 1 -0.001471982 -0.000618586 -0.001103783 6 6 -0.071219823 0.095896602 -0.080559304 7 1 0.001177483 -0.001527520 -0.000400462 8 6 0.065897563 -0.008036834 -0.078223212 9 1 0.029479059 -0.042117804 -0.105225044 10 1 0.010774947 0.003765201 -0.008121548 11 6 -0.075955436 -0.044326398 0.073487583 12 1 -0.001814773 -0.017062351 0.026113157 13 1 -0.031119450 0.010600694 0.112370646 14 6 0.017816744 -0.044396621 0.096924635 15 1 0.002656411 0.024865261 0.128337823 16 1 -0.006075106 -0.018568313 0.024377121 ------------------------------------------------------------------- Cartesian Forces: Max 0.128337823 RMS 0.052272542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.147879992 RMS 0.034946214 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.06766 0.00455 0.00752 0.01030 0.01254 Eigenvalues --- 0.01519 0.01723 0.02412 0.02549 0.02904 Eigenvalues --- 0.03044 0.03482 0.04024 0.04289 0.04393 Eigenvalues --- 0.05261 0.06147 0.06569 0.07223 0.07346 Eigenvalues --- 0.08836 0.09374 0.10547 0.11307 0.11612 Eigenvalues --- 0.12063 0.14678 0.15763 0.19067 0.21034 Eigenvalues --- 0.23599 0.24894 0.26103 0.26605 0.27754 Eigenvalues --- 0.28037 0.28240 0.32274 0.40353 0.63845 Eigenvalues --- 0.64977 0.77127 Eigenvectors required to have negative eigenvalues: A25 A3 D33 R7 R4 1 -0.25062 0.24987 0.24966 -0.21591 -0.19879 D42 D40 D38 D5 R16 1 -0.19866 -0.19520 0.18933 -0.18686 0.18285 RFO step: Lambda0=3.653515412D-03 Lambda=-1.99774697D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.03385763 RMS(Int)= 0.00081990 Iteration 2 RMS(Cart)= 0.00072857 RMS(Int)= 0.00031404 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00031403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 0.04006 0.00000 0.01258 0.01272 2.08047 R2 2.04093 0.00211 0.00000 -0.00055 -0.00055 2.04039 R3 2.56878 0.09510 0.00000 0.04113 0.04123 2.61000 R4 2.76312 0.12921 0.00000 0.13168 0.13205 2.89517 R5 2.81459 0.06604 0.00000 0.08354 0.08339 2.89799 R6 2.06567 0.00014 0.00000 -0.00121 -0.00121 2.06446 R7 2.72603 -0.03359 0.00000 -0.04976 -0.05018 2.67585 R8 2.06542 -0.00093 0.00000 -0.00119 -0.00119 2.06423 R9 2.57052 0.10409 0.00000 0.04184 0.04128 2.61180 R10 2.06424 0.05278 0.00000 0.00403 0.00395 2.06819 R11 2.04440 0.00914 0.00000 0.00132 0.00132 2.04572 R12 2.62552 0.14788 0.00000 0.16444 0.16433 2.78985 R13 2.68191 0.11095 0.00000 0.13532 0.13552 2.81743 R14 2.04363 -0.00186 0.00000 0.00058 0.00039 2.04402 R15 2.05869 0.03854 0.00000 -0.00032 0.00012 2.05881 R16 2.55500 0.07863 0.00000 0.04271 0.04312 2.59812 R17 2.06368 0.06375 0.00000 0.00238 0.00225 2.06593 R18 2.05089 0.01481 0.00000 0.00406 0.00406 2.05495 A1 1.97279 -0.00900 0.00000 -0.00499 -0.00523 1.96755 A2 2.16931 0.01957 0.00000 0.01458 0.01426 2.18357 A3 1.60770 -0.02393 0.00000 0.01963 0.01940 1.62710 A4 2.14081 -0.01107 0.00000 -0.01055 -0.01081 2.13000 A5 1.85383 -0.01873 0.00000 -0.03810 -0.03786 1.81597 A6 1.30262 0.06218 0.00000 0.05350 0.05335 1.35597 A7 1.94603 0.01590 0.00000 -0.02259 -0.02250 1.92352 A8 2.11012 -0.00479 0.00000 -0.01175 -0.01178 2.09834 A9 2.16805 0.00579 0.00000 -0.00523 -0.00524 2.16281 A10 2.00470 -0.00125 0.00000 0.01662 0.01656 2.02126 A11 2.00552 0.00274 0.00000 0.01687 0.01719 2.02271 A12 2.16610 -0.00207 0.00000 -0.00637 -0.00707 2.15903 A13 2.11156 -0.00065 0.00000 -0.01046 -0.01014 2.10142 A14 2.15921 0.00441 0.00000 0.00120 0.00045 2.15966 A15 2.14262 -0.00567 0.00000 -0.00967 -0.00993 2.13269 A16 1.45645 0.04994 0.00000 0.03776 0.03754 1.49399 A17 1.98047 0.00020 0.00000 0.00646 0.00635 1.98682 A18 1.72514 -0.03527 0.00000 0.00191 0.00198 1.72713 A19 1.58122 0.00408 0.00000 0.00106 0.00128 1.58249 A20 1.40512 0.03600 0.00000 -0.00390 -0.00396 1.40116 A21 1.98810 -0.00013 0.00000 0.02596 0.02559 2.01370 A22 2.15477 0.01524 0.00000 -0.01681 -0.01728 2.13749 A23 2.14022 -0.01537 0.00000 -0.00917 -0.00834 2.13188 A24 1.25853 0.02169 0.00000 0.01815 0.01844 1.27698 A25 1.60043 0.00118 0.00000 -0.03749 -0.03712 1.56331 A26 1.70666 0.00232 0.00000 -0.00625 -0.00596 1.70070 A27 1.69483 -0.01858 0.00000 0.01837 0.01830 1.71313 A28 1.30924 0.01640 0.00000 0.01969 0.01954 1.32878 A29 2.15548 -0.00289 0.00000 0.00393 0.00385 2.15933 A30 2.14770 -0.00136 0.00000 -0.01465 -0.01488 2.13282 A31 1.97988 0.00426 0.00000 0.01018 0.00988 1.98976 A32 1.42965 0.01652 0.00000 -0.01602 -0.01596 1.41369 D1 -1.42759 0.00265 0.00000 0.00076 0.00097 -1.42662 D2 1.73882 0.02517 0.00000 0.04360 0.04423 1.78305 D3 0.46827 -0.03067 0.00000 -0.03308 -0.03279 0.43548 D4 3.12664 -0.01217 0.00000 -0.03711 -0.03743 3.08920 D5 -0.04325 -0.02372 0.00000 -0.05309 -0.05329 -0.09654 D6 0.01216 0.01237 0.00000 0.00959 0.00952 0.02169 D7 3.12546 0.00081 0.00000 -0.00638 -0.00633 3.11913 D8 -1.72731 -0.00456 0.00000 0.02124 0.02103 -1.70627 D9 1.38599 -0.01612 0.00000 0.00527 0.00518 1.39117 D10 0.18918 0.01502 0.00000 0.00625 0.00691 0.19610 D11 2.19175 -0.00583 0.00000 0.00095 0.00097 2.19272 D12 -1.99367 -0.00370 0.00000 0.00496 0.00355 -1.99012 D13 -1.01567 0.01045 0.00000 0.03583 0.03594 -0.97974 D14 -3.13795 0.01437 0.00000 0.02006 0.02000 -3.11796 D15 0.00727 0.00456 0.00000 0.00839 0.00807 0.01534 D16 -0.02312 0.00338 0.00000 0.00456 0.00438 -0.01874 D17 3.12210 -0.00643 0.00000 -0.00710 -0.00754 3.11456 D18 0.02788 0.02266 0.00000 0.04784 0.04773 0.07562 D19 3.12133 -0.00594 0.00000 -0.00666 -0.00633 3.11500 D20 -1.65253 0.03238 0.00000 0.02073 0.02055 -1.63199 D21 -3.10987 0.01228 0.00000 0.03544 0.03524 -3.07462 D22 -0.01643 -0.01633 0.00000 -0.01905 -0.01882 -0.03524 D23 1.49290 0.02200 0.00000 0.00833 0.00806 1.50096 D24 -1.38622 -0.03611 0.00000 -0.05238 -0.05202 -1.43823 D25 1.79951 -0.00973 0.00000 -0.00203 -0.00162 1.79790 D26 0.14958 0.00151 0.00000 -0.00530 -0.00515 0.14443 D27 1.95608 0.00650 0.00000 0.00223 0.00210 1.95818 D28 -0.19415 -0.00476 0.00000 -0.00311 -0.00300 -0.19715 D29 -2.18164 -0.00285 0.00000 -0.01000 -0.00984 -2.19148 D30 1.99767 -0.01461 0.00000 0.00178 0.00197 1.99963 D31 -0.18993 -0.00743 0.00000 -0.00545 -0.00526 -0.19518 D32 -2.15224 -0.01666 0.00000 -0.01209 -0.01214 -2.16437 D33 1.32659 -0.00230 0.00000 0.03746 0.03714 1.36373 D34 -1.80055 0.01731 0.00000 0.03912 0.03864 -1.76191 D35 -1.22796 -0.00819 0.00000 -0.02046 -0.02063 -1.24859 D36 1.89931 -0.02732 0.00000 -0.02217 -0.02221 1.87710 D37 1.31944 0.00126 0.00000 -0.00996 -0.00994 1.30949 D38 3.13283 -0.02095 0.00000 0.00949 0.00965 -3.14070 D39 -0.02706 -0.01979 0.00000 -0.02961 -0.02946 -0.05652 D40 -1.80646 0.02239 0.00000 -0.00844 -0.00861 -1.81507 D41 0.00693 0.00018 0.00000 0.01101 0.01098 0.01792 D42 3.13023 0.00134 0.00000 -0.02809 -0.02813 3.10210 D43 0.14841 0.00173 0.00000 -0.00459 -0.00443 0.14398 D44 -1.67115 0.01300 0.00000 -0.01117 -0.01143 -1.68258 D45 1.48715 0.01198 0.00000 0.02478 0.02503 1.51218 Item Value Threshold Converged? Maximum Force 0.147880 0.000450 NO RMS Force 0.034946 0.000300 NO Maximum Displacement 0.141871 0.001800 NO RMS Displacement 0.034120 0.001200 NO Predicted change in Energy=-8.096540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571183 -0.283436 -0.715448 2 1 0 -1.173570 -1.309411 -0.678738 3 1 0 -2.631397 -0.253829 -0.917629 4 6 0 -0.814072 0.866349 -0.604252 5 1 0 -1.285836 1.846961 -0.700788 6 6 0 0.571922 0.874847 -0.314410 7 1 0 1.036394 1.860245 -0.233971 8 6 0 1.323475 -0.269976 -0.127973 9 1 0 0.929517 -1.283130 -0.254886 10 1 0 2.387417 -0.235764 0.068918 11 6 0 -0.889940 -1.015545 0.868566 12 1 0 -1.439129 -1.931571 0.697549 13 1 0 -1.476853 -0.100043 0.802668 14 6 0 0.459425 -1.002138 1.131798 15 1 0 1.034274 -0.089157 1.308412 16 1 0 1.039134 -1.916535 1.233409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100940 0.000000 3 H 1.079726 1.815650 0.000000 4 C 1.381154 2.206517 2.157701 0.000000 5 H 2.149472 3.158445 2.504171 1.092465 0.000000 6 C 2.468876 2.819656 3.449498 1.416001 2.132032 7 H 3.409787 3.889534 4.288285 2.132877 2.368723 8 C 2.953702 2.760254 4.032968 2.467222 3.408526 9 H 2.732216 2.145533 3.765474 2.789699 3.860581 10 H 4.035842 3.793723 5.114890 3.452151 4.292200 11 C 1.873279 1.600298 2.608328 2.390915 3.288396 12 H 2.174937 1.533549 2.616319 3.148610 4.031892 13 H 1.532061 1.936264 2.077509 1.831015 2.467325 14 C 2.837643 2.457464 3.783292 2.850773 3.810731 15 H 3.304869 3.211286 4.291797 2.826245 3.628822 16 H 3.644010 2.986798 4.567752 3.815208 4.828096 6 7 8 9 10 6 C 0.000000 7 H 1.092343 0.000000 8 C 1.382104 2.152090 0.000000 9 H 2.188215 3.145261 1.094437 0.000000 10 H 2.162504 2.512022 1.082548 1.824089 0.000000 11 C 2.666468 3.632701 2.539325 2.155033 3.462451 12 H 3.597829 4.623182 3.327818 2.634026 4.232422 13 H 2.528982 3.351680 2.955810 2.882487 3.935657 14 C 2.372181 3.223577 1.694009 1.490918 2.331136 15 H 1.943354 2.485783 1.476326 1.969886 1.840880 16 H 3.225809 4.051824 2.155311 1.621184 2.449265 11 12 13 14 15 11 C 0.000000 12 H 1.081647 0.000000 13 H 1.089474 1.834931 0.000000 14 C 1.374866 2.157991 2.161313 0.000000 15 H 2.180426 3.144100 2.561572 1.093242 0.000000 16 H 2.160143 2.535579 3.132950 1.087433 1.828923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543963 -0.237106 0.422589 2 1 0 0.954202 -0.945360 1.024774 3 1 0 2.589522 -0.501857 0.372382 4 6 0 1.052642 0.919488 -0.150544 5 1 0 1.721574 1.591538 -0.693091 6 6 0 -0.313266 1.292304 -0.131448 7 1 0 -0.560645 2.224018 -0.645184 8 6 0 -1.303413 0.546204 0.479416 9 1 0 -1.110061 -0.361473 1.059528 10 1 0 -2.337250 0.866620 0.499980 11 6 0 0.216991 -1.311964 -0.347478 12 1 0 0.587798 -2.176300 0.186736 13 1 0 0.966929 -0.748293 -0.901394 14 6 0 -1.105146 -0.936159 -0.316171 15 1 0 -1.501988 -0.067632 -0.848482 16 1 0 -1.860714 -1.517855 0.206568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2726959 4.3374512 2.7099805 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.1117384447 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.007289 -0.000151 0.015425 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.342331855186 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0161 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.70D-01 Max=3.29D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.39D-02 Max=2.17D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.72D-03 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.32D-03 Max=2.24D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=6.66D-04 Max=6.52D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.28D-04 Max=5.26D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.80D-05 Max=1.00D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.81D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=5.81D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-07 Max=6.41D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 2 RMS=1.33D-08 Max=5.23D-08 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=1.60D-09 Max=7.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 52.92 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. Calling FoFJK, ICntrl= 100127 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 -0.006040420 -0.007742118 -0.048124630 2 1 0.001621615 -0.014364842 -0.065381492 3 1 -0.001775607 0.000041903 0.003238520 4 6 0.054642598 0.050563159 -0.037872493 5 1 -0.002165059 -0.001070396 -0.001157364 6 6 -0.042710804 0.060296227 -0.058890208 7 1 0.001982099 -0.001776217 -0.000005360 8 6 0.036622960 -0.004399497 -0.054061591 9 1 0.025367863 -0.027888532 -0.090111097 10 1 0.006532628 0.003239625 -0.006018629 11 6 -0.051802228 -0.027498289 0.053378450 12 1 -0.001487883 -0.013661960 0.023533819 13 1 -0.024525901 0.006601140 0.092464631 14 6 0.013296068 -0.024573608 0.065235654 15 1 -0.003037111 0.014718404 0.104327292 16 1 -0.006520817 -0.012484999 0.019444499 ------------------------------------------------------------------- Cartesian Forces: Max 0.104327292 RMS 0.038104000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113960488 RMS 0.025062097 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.07329 0.00527 0.00770 0.01044 0.01252 Eigenvalues --- 0.01460 0.01713 0.02353 0.02446 0.02553 Eigenvalues --- 0.02887 0.03194 0.03792 0.04220 0.04478 Eigenvalues --- 0.05188 0.06047 0.06235 0.06925 0.07032 Eigenvalues --- 0.08425 0.08816 0.10302 0.10956 0.11490 Eigenvalues --- 0.11511 0.14283 0.14865 0.19113 0.20325 Eigenvalues --- 0.22561 0.24087 0.26113 0.26235 0.27377 Eigenvalues --- 0.27719 0.28030 0.30185 0.43174 0.57291 Eigenvalues --- 0.58424 0.69863 Eigenvectors required to have negative eigenvalues: D33 A25 A3 D38 D40 1 0.25341 -0.24923 0.24349 0.20788 -0.20092 A27 A32 D42 A18 R16 1 0.20005 -0.19686 -0.19480 0.19441 0.19315 RFO step: Lambda0=1.588017065D-03 Lambda=-1.46659008D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.03243349 RMS(Int)= 0.00074479 Iteration 2 RMS(Cart)= 0.00072875 RMS(Int)= 0.00025399 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00025399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08047 0.02499 0.00000 0.00193 0.00218 2.08265 R2 2.04039 0.00114 0.00000 0.00001 0.00001 2.04040 R3 2.61000 0.05773 0.00000 0.01703 0.01711 2.62712 R4 2.89517 0.10122 0.00000 0.15029 0.15056 3.04574 R5 2.89799 0.05337 0.00000 0.09077 0.09080 2.98878 R6 2.06446 0.00008 0.00000 -0.00078 -0.00078 2.06368 R7 2.67585 -0.02170 0.00000 -0.02208 -0.02242 2.65344 R8 2.06423 -0.00076 0.00000 -0.00170 -0.00170 2.06253 R9 2.61180 0.06352 0.00000 0.02060 0.02014 2.63194 R10 2.06819 0.03207 0.00000 -0.00303 -0.00312 2.06506 R11 2.04572 0.00543 0.00000 0.00050 0.00050 2.04622 R12 2.78985 0.11396 0.00000 0.16663 0.16650 2.95635 R13 2.81743 0.08793 0.00000 0.14349 0.14366 2.96109 R14 2.04402 -0.00147 0.00000 0.00155 0.00121 2.04522 R15 2.05881 0.02333 0.00000 -0.00681 -0.00655 2.05225 R16 2.59812 0.04884 0.00000 0.02191 0.02225 2.62037 R17 2.06593 0.03849 0.00000 -0.00446 -0.00455 2.06138 R18 2.05495 0.00884 0.00000 0.00103 0.00103 2.05598 A1 1.96755 -0.00659 0.00000 -0.00394 -0.00426 1.96330 A2 2.18357 0.01371 0.00000 0.01041 0.01036 2.19393 A3 1.62710 -0.01508 0.00000 0.01279 0.01263 1.63973 A4 2.13000 -0.00818 0.00000 -0.00861 -0.00882 2.12118 A5 1.81597 -0.01454 0.00000 -0.03107 -0.03084 1.78513 A6 1.35597 0.04403 0.00000 0.04638 0.04623 1.40220 A7 1.92352 0.00857 0.00000 -0.02081 -0.02067 1.90285 A8 2.09834 -0.00431 0.00000 -0.00847 -0.00847 2.08987 A9 2.16281 0.00318 0.00000 -0.00464 -0.00471 2.15810 A10 2.02126 0.00082 0.00000 0.01257 0.01254 2.03380 A11 2.02271 0.00385 0.00000 0.01402 0.01431 2.03701 A12 2.15903 -0.00270 0.00000 -0.00723 -0.00787 2.15116 A13 2.10142 -0.00121 0.00000 -0.00689 -0.00661 2.09481 A14 2.15966 0.00248 0.00000 -0.00081 -0.00155 2.15812 A15 2.13269 -0.00477 0.00000 -0.00818 -0.00838 2.12431 A16 1.49399 0.03566 0.00000 0.03575 0.03565 1.52964 A17 1.98682 0.00047 0.00000 0.00492 0.00483 1.99165 A18 1.72713 -0.02248 0.00000 0.00435 0.00442 1.73154 A19 1.58249 0.00283 0.00000 -0.00079 -0.00068 1.58181 A20 1.40116 0.02275 0.00000 -0.00583 -0.00587 1.39528 A21 2.01370 0.00072 0.00000 0.01574 0.01549 2.02918 A22 2.13749 0.00775 0.00000 -0.01438 -0.01474 2.12275 A23 2.13188 -0.00867 0.00000 -0.00143 -0.00082 2.13106 A24 1.27698 0.01682 0.00000 0.02525 0.02533 1.30231 A25 1.56331 -0.00123 0.00000 -0.02960 -0.02938 1.53393 A26 1.70070 0.00146 0.00000 -0.00386 -0.00354 1.69716 A27 1.71313 -0.01070 0.00000 0.01742 0.01737 1.73051 A28 1.32878 0.01215 0.00000 0.01630 0.01613 1.34491 A29 2.15933 -0.00173 0.00000 0.00185 0.00172 2.16105 A30 2.13282 -0.00196 0.00000 -0.01113 -0.01130 2.12152 A31 1.98976 0.00358 0.00000 0.00766 0.00744 1.99720 A32 1.41369 0.00965 0.00000 -0.01544 -0.01541 1.39828 D1 -1.42662 0.00153 0.00000 -0.00129 -0.00101 -1.42763 D2 1.78305 0.01940 0.00000 0.03452 0.03508 1.81812 D3 0.43548 -0.02252 0.00000 -0.03037 -0.02999 0.40549 D4 3.08920 -0.01101 0.00000 -0.03201 -0.03223 3.05697 D5 -0.09654 -0.02005 0.00000 -0.04722 -0.04733 -0.14387 D6 0.02169 0.00827 0.00000 0.00668 0.00664 0.02833 D7 3.11913 -0.00077 0.00000 -0.00852 -0.00846 3.11067 D8 -1.70627 -0.00186 0.00000 0.01470 0.01456 -1.69171 D9 1.39117 -0.01090 0.00000 -0.00051 -0.00053 1.39063 D10 0.19610 0.01087 0.00000 0.00789 0.00851 0.20461 D11 2.19272 -0.00309 0.00000 0.00217 0.00231 2.19503 D12 -1.99012 -0.00289 0.00000 0.00407 0.00320 -1.98692 D13 -0.97974 0.00933 0.00000 0.02773 0.02773 -0.95200 D14 -3.11796 0.01105 0.00000 0.01867 0.01862 -3.09934 D15 0.01534 0.00317 0.00000 0.00574 0.00551 0.02085 D16 -0.01874 0.00226 0.00000 0.00361 0.00350 -0.01524 D17 3.11456 -0.00562 0.00000 -0.00931 -0.00961 3.10495 D18 0.07562 0.01929 0.00000 0.04828 0.04817 0.12379 D19 3.11500 -0.00376 0.00000 -0.00315 -0.00292 3.11208 D20 -1.63199 0.02262 0.00000 0.01934 0.01919 -1.61279 D21 -3.07462 0.01109 0.00000 0.03490 0.03474 -3.03989 D22 -0.03524 -0.01196 0.00000 -0.01654 -0.01635 -0.05160 D23 1.50096 0.01442 0.00000 0.00595 0.00576 1.50672 D24 -1.43823 -0.02831 0.00000 -0.05181 -0.05149 -1.48972 D25 1.79790 -0.00669 0.00000 -0.00357 -0.00323 1.79467 D26 0.14443 0.00034 0.00000 -0.00563 -0.00545 0.13897 D27 1.95818 0.00371 0.00000 0.00101 0.00096 1.95914 D28 -0.19715 -0.00345 0.00000 -0.00316 -0.00307 -0.20022 D29 -2.19148 -0.00254 0.00000 -0.00838 -0.00823 -2.19971 D30 1.99963 -0.00949 0.00000 0.00055 0.00070 2.00033 D31 -0.19518 -0.00525 0.00000 -0.00494 -0.00478 -0.19997 D32 -2.16437 -0.01178 0.00000 -0.01007 -0.01010 -2.17447 D33 1.36373 0.00045 0.00000 0.03007 0.02972 1.39345 D34 -1.76191 0.01458 0.00000 0.03461 0.03417 -1.72774 D35 -1.24859 -0.00575 0.00000 -0.01349 -0.01338 -1.26197 D36 1.87710 -0.01966 0.00000 -0.01815 -0.01799 1.85911 D37 1.30949 -0.00061 0.00000 -0.01093 -0.01095 1.29854 D38 -3.14070 -0.01339 0.00000 0.00851 0.00864 -3.13206 D39 -0.05652 -0.01586 0.00000 -0.02779 -0.02770 -0.08422 D40 -1.81507 0.01437 0.00000 -0.00622 -0.00638 -1.82145 D41 0.01792 0.00158 0.00000 0.01321 0.01321 0.03113 D42 3.10210 -0.00089 0.00000 -0.02308 -0.02313 3.07897 D43 0.14398 0.00052 0.00000 -0.00504 -0.00485 0.13913 D44 -1.68258 0.00705 0.00000 -0.01351 -0.01373 -1.69631 D45 1.51218 0.00948 0.00000 0.02065 0.02083 1.53301 Item Value Threshold Converged? Maximum Force 0.113960 0.000450 NO RMS Force 0.025062 0.000300 NO Maximum Displacement 0.146135 0.001800 NO RMS Displacement 0.032732 0.001200 NO Predicted change in Energy=-5.934884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557602 -0.278582 -0.722764 2 1 0 -1.160832 -1.306715 -0.711754 3 1 0 -2.619189 -0.247639 -0.917430 4 6 0 -0.800898 0.884078 -0.631631 5 1 0 -1.287619 1.856494 -0.732083 6 6 0 0.573606 0.897368 -0.344973 7 1 0 1.047657 1.876831 -0.260232 8 6 0 1.323506 -0.259330 -0.146249 9 1 0 0.934524 -1.268024 -0.305640 10 1 0 2.388249 -0.221218 0.047009 11 6 0 -0.908227 -1.030838 0.908340 12 1 0 -1.439364 -1.951698 0.705236 13 1 0 -1.498200 -0.119500 0.880000 14 6 0 0.454405 -1.018839 1.164969 15 1 0 1.023345 -0.113836 1.382210 16 1 0 1.026217 -1.940685 1.248216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102091 0.000000 3 H 1.079732 1.814042 0.000000 4 C 1.390210 2.221609 2.160705 0.000000 5 H 2.152098 3.165813 2.496959 1.092053 0.000000 6 C 2.463256 2.828566 3.439867 1.404140 2.129303 7 H 3.412786 3.900802 4.288477 2.130880 2.382555 8 C 2.938285 2.754768 4.017424 2.460907 3.411434 9 H 2.713610 2.134700 3.747579 2.783793 3.857769 10 H 4.020644 3.788140 5.099537 3.442802 4.293701 11 C 1.909995 1.662716 2.621876 2.459662 3.342396 12 H 2.202835 1.581596 2.632271 3.199450 4.073234 13 H 1.611734 2.014194 2.122213 1.943818 2.558849 14 C 2.856517 2.492781 3.791849 2.902525 3.860180 15 H 3.334568 3.252427 4.309791 2.894693 3.700404 16 H 3.650133 3.004428 4.565678 3.853759 4.867647 6 7 8 9 10 6 C 0.000000 7 H 1.091445 0.000000 8 C 1.392764 2.156911 0.000000 9 H 2.195616 3.147217 1.092784 0.000000 10 H 2.167444 2.508664 1.082811 1.825782 0.000000 11 C 2.735800 3.693992 2.586119 2.219400 3.502017 12 H 3.643098 4.666372 3.350013 2.669199 4.251875 13 H 2.612845 3.430284 3.005788 2.939897 3.976016 14 C 2.442536 3.281470 1.746850 1.566939 2.371874 15 H 2.051332 2.580884 1.564434 2.046675 1.912395 16 H 3.285978 4.104790 2.204511 1.695685 2.500918 11 12 13 14 15 11 C 0.000000 12 H 1.082285 0.000000 13 H 1.086006 1.841454 0.000000 14 C 1.386639 2.160542 2.168567 0.000000 15 H 2.190071 3.146580 2.571077 1.090833 0.000000 16 H 2.164581 2.524686 3.134483 1.087980 1.831759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522522 -0.299412 0.428161 2 1 0 0.908906 -0.952744 1.069438 3 1 0 2.551118 -0.623069 0.372874 4 6 0 1.101385 0.888158 -0.159211 5 1 0 1.815101 1.501255 -0.713557 6 6 0 -0.230170 1.333561 -0.145511 7 1 0 -0.442054 2.263139 -0.676776 8 6 0 -1.261540 0.638504 0.481355 9 1 0 -1.104791 -0.245132 1.104888 10 1 0 -2.275279 1.018610 0.499584 11 6 0 0.142734 -1.369262 -0.346231 12 1 0 0.464635 -2.222136 0.237144 13 1 0 0.906350 -0.879718 -0.943431 14 6 0 -1.167252 -0.916080 -0.309759 15 1 0 -1.532153 -0.066611 -0.888694 16 1 0 -1.937908 -1.446409 0.245705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0280762 4.3214456 2.6533850 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.9923960676 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 0.008229 -0.001265 0.026240 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.282653267019 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0134 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.71D-01 Max=3.05D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=2.10D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.46D-03 Max=6.59D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.33D-03 Max=2.29D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=6.65D-04 Max=6.69D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.15D-04 Max=5.14D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-05 Max=7.74D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.74D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 39 RMS=7.50D-07 Max=4.90D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 4 RMS=9.06D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=8.74D-08 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=1.56D-09 Max=6.01D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 53.63 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. Calling FoFJK, ICntrl= 100127 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 0.003353221 -0.002919774 -0.034449747 2 1 0.001666352 -0.006680345 -0.056487901 3 1 -0.001308489 0.000327790 0.003386790 4 6 0.032514997 0.029482753 -0.029923533 5 1 -0.002057573 -0.001089032 -0.001077696 6 6 -0.022964625 0.036793167 -0.042900878 7 1 0.001982255 -0.001645835 0.000095247 8 6 0.018788979 -0.001335258 -0.038451560 9 1 0.021569717 -0.018077608 -0.075934306 10 1 0.003897361 0.002591249 -0.004064255 11 6 -0.033091380 -0.016916457 0.039384828 12 1 -0.001515400 -0.010687634 0.020923457 13 1 -0.019018604 0.003301222 0.075522139 14 6 0.007812883 -0.012690378 0.044343932 15 1 -0.005708789 0.007906895 0.084336872 16 1 -0.005920905 -0.008360756 0.015296613 ------------------------------------------------------------------- Cartesian Forces: Max 0.084336872 RMS 0.028410229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087959231 RMS 0.018298730 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09777 0.00421 0.00854 0.01076 0.01279 Eigenvalues --- 0.01452 0.01573 0.02214 0.02317 0.02464 Eigenvalues --- 0.02705 0.03021 0.03535 0.04166 0.04479 Eigenvalues --- 0.05050 0.05695 0.06046 0.06676 0.06869 Eigenvalues --- 0.08111 0.08310 0.09759 0.10347 0.11331 Eigenvalues --- 0.11393 0.13601 0.14335 0.19475 0.20058 Eigenvalues --- 0.22146 0.23471 0.25814 0.26281 0.27159 Eigenvalues --- 0.27467 0.27984 0.28965 0.43582 0.54338 Eigenvalues --- 0.54970 0.66546 Eigenvectors required to have negative eigenvalues: D33 A25 A3 D38 A18 1 0.24332 -0.23822 0.22974 0.21659 0.21400 R16 A20 A27 A32 D40 1 0.21216 -0.21209 0.21207 -0.20993 -0.19792 RFO step: Lambda0=2.284399279D-03 Lambda=-1.10582775D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.03076565 RMS(Int)= 0.00067651 Iteration 2 RMS(Cart)= 0.00064645 RMS(Int)= 0.00025555 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08265 0.01514 0.00000 -0.00413 -0.00389 2.07876 R2 2.04040 0.00069 0.00000 0.00040 0.00040 2.04080 R3 2.62712 0.03360 0.00000 0.00853 0.00862 2.63573 R4 3.04574 0.07966 0.00000 0.15072 0.15097 3.19670 R5 2.98878 0.04330 0.00000 0.09252 0.09256 3.08134 R6 2.06368 0.00005 0.00000 -0.00064 -0.00064 2.06304 R7 2.65344 -0.01272 0.00000 -0.01329 -0.01359 2.63985 R8 2.06253 -0.00061 0.00000 -0.00160 -0.00160 2.06093 R9 2.63194 0.03727 0.00000 0.01180 0.01138 2.64332 R10 2.06506 0.01922 0.00000 -0.00709 -0.00721 2.05785 R11 2.04622 0.00320 0.00000 0.00016 0.00016 2.04638 R12 2.95635 0.08796 0.00000 0.16367 0.16347 3.11982 R13 2.96109 0.06985 0.00000 0.14456 0.14477 3.10586 R14 2.04522 -0.00121 0.00000 0.00176 0.00146 2.04668 R15 2.05225 0.01388 0.00000 -0.00977 -0.00955 2.04270 R16 2.62037 0.02866 0.00000 0.01440 0.01471 2.63508 R17 2.06138 0.02302 0.00000 -0.00861 -0.00866 2.05272 R18 2.05598 0.00514 0.00000 0.00006 0.00006 2.05605 A1 1.96330 -0.00474 0.00000 -0.00359 -0.00382 1.95948 A2 2.19393 0.00932 0.00000 0.00748 0.00730 2.20123 A3 1.63973 -0.00939 0.00000 0.01973 0.01957 1.65930 A4 2.12118 -0.00582 0.00000 -0.00727 -0.00746 2.11371 A5 1.78513 -0.01117 0.00000 -0.03110 -0.03091 1.75422 A6 1.40220 0.03113 0.00000 0.04005 0.03998 1.44219 A7 1.90285 0.00413 0.00000 -0.02802 -0.02788 1.87497 A8 2.08987 -0.00341 0.00000 -0.00654 -0.00653 2.08334 A9 2.15810 0.00163 0.00000 -0.00604 -0.00615 2.15195 A10 2.03380 0.00144 0.00000 0.01182 0.01181 2.04561 A11 2.03701 0.00372 0.00000 0.01344 0.01371 2.05073 A12 2.15116 -0.00270 0.00000 -0.00872 -0.00936 2.14181 A13 2.09481 -0.00115 0.00000 -0.00499 -0.00472 2.09009 A14 2.15812 0.00100 0.00000 -0.00356 -0.00443 2.15369 A15 2.12431 -0.00371 0.00000 -0.00736 -0.00754 2.11676 A16 1.52964 0.02543 0.00000 0.03033 0.03028 1.55993 A17 1.99165 0.00053 0.00000 0.00436 0.00425 1.99589 A18 1.73154 -0.01401 0.00000 0.01559 0.01567 1.74721 A19 1.58181 0.00181 0.00000 -0.00296 -0.00293 1.57888 A20 1.39528 0.01407 0.00000 -0.01672 -0.01682 1.37847 A21 2.02918 0.00072 0.00000 0.01463 0.01442 2.04360 A22 2.12275 0.00356 0.00000 -0.01686 -0.01715 2.10560 A23 2.13106 -0.00446 0.00000 0.00229 0.00278 2.13384 A24 1.30231 0.01323 0.00000 0.02511 0.02527 1.32758 A25 1.53393 -0.00232 0.00000 -0.03546 -0.03521 1.49872 A26 1.69716 0.00110 0.00000 -0.00299 -0.00268 1.69448 A27 1.73051 -0.00573 0.00000 0.02659 0.02656 1.75707 A28 1.34491 0.00881 0.00000 0.01337 0.01318 1.35809 A29 2.16105 -0.00109 0.00000 0.00141 0.00114 2.16219 A30 2.12152 -0.00197 0.00000 -0.01147 -0.01168 2.10983 A31 1.99720 0.00273 0.00000 0.00674 0.00638 2.00358 A32 1.39828 0.00524 0.00000 -0.02470 -0.02466 1.37362 D1 -1.42763 0.00093 0.00000 -0.00157 -0.00127 -1.42890 D2 1.81812 0.01482 0.00000 0.03562 0.03618 1.85430 D3 0.40549 -0.01639 0.00000 -0.02754 -0.02720 0.37830 D4 3.05697 -0.00946 0.00000 -0.03537 -0.03556 3.02141 D5 -0.14387 -0.01650 0.00000 -0.05084 -0.05090 -0.19477 D6 0.02833 0.00543 0.00000 0.00465 0.00463 0.03296 D7 3.11067 -0.00161 0.00000 -0.01082 -0.01071 3.09997 D8 -1.69171 -0.00042 0.00000 0.01681 0.01668 -1.67503 D9 1.39063 -0.00746 0.00000 0.00134 0.00134 1.39198 D10 0.20461 0.00798 0.00000 0.00760 0.00828 0.21289 D11 2.19503 -0.00139 0.00000 0.00381 0.00389 2.19892 D12 -1.98692 -0.00184 0.00000 0.00463 0.00381 -1.98312 D13 -0.95200 0.00765 0.00000 0.02652 0.02655 -0.92546 D14 -3.09934 0.00856 0.00000 0.01913 0.01906 -3.08028 D15 0.02085 0.00216 0.00000 0.00461 0.00437 0.02523 D16 -0.01524 0.00158 0.00000 0.00356 0.00347 -0.01177 D17 3.10495 -0.00483 0.00000 -0.01096 -0.01122 3.09373 D18 0.12379 0.01618 0.00000 0.05455 0.05437 0.17815 D19 3.11208 -0.00206 0.00000 0.00014 0.00033 3.11241 D20 -1.61279 0.01598 0.00000 0.01578 0.01567 -1.59712 D21 -3.03989 0.00963 0.00000 0.03978 0.03957 -3.00032 D22 -0.05160 -0.00861 0.00000 -0.01463 -0.01446 -0.06606 D23 1.50672 0.00943 0.00000 0.00101 0.00088 1.50760 D24 -1.48972 -0.02197 0.00000 -0.05261 -0.05224 -1.54197 D25 1.79467 -0.00463 0.00000 -0.00105 -0.00071 1.79396 D26 0.13897 -0.00026 0.00000 -0.00584 -0.00565 0.13333 D27 1.95914 0.00198 0.00000 -0.00017 -0.00003 1.95911 D28 -0.20022 -0.00246 0.00000 -0.00255 -0.00249 -0.20271 D29 -2.19971 -0.00212 0.00000 -0.00779 -0.00765 -2.20736 D30 2.00033 -0.00606 0.00000 0.00395 0.00407 2.00440 D31 -0.19997 -0.00366 0.00000 -0.00396 -0.00385 -0.20381 D32 -2.17447 -0.00819 0.00000 -0.00710 -0.00721 -2.18168 D33 1.39345 0.00172 0.00000 0.03648 0.03613 1.42958 D34 -1.72774 0.01169 0.00000 0.03340 0.03292 -1.69481 D35 -1.26197 -0.00385 0.00000 -0.01505 -0.01494 -1.27692 D36 1.85911 -0.01377 0.00000 -0.01220 -0.01193 1.84718 D37 1.29854 -0.00154 0.00000 -0.01224 -0.01228 1.28626 D38 -3.13206 -0.00824 0.00000 0.01918 0.01933 -3.11273 D39 -0.08422 -0.01252 0.00000 -0.02599 -0.02590 -0.11012 D40 -1.82145 0.00894 0.00000 -0.01562 -0.01577 -1.83722 D41 0.03113 0.00224 0.00000 0.01580 0.01584 0.04697 D42 3.07897 -0.00203 0.00000 -0.02937 -0.02940 3.04958 D43 0.13913 -0.00011 0.00000 -0.00531 -0.00509 0.13404 D44 -1.69631 0.00312 0.00000 -0.02168 -0.02193 -1.71825 D45 1.53301 0.00734 0.00000 0.02147 0.02168 1.55469 Item Value Threshold Converged? Maximum Force 0.087959 0.000450 NO RMS Force 0.018299 0.000300 NO Maximum Displacement 0.144588 0.001800 NO RMS Displacement 0.031002 0.001200 NO Predicted change in Energy=-4.426775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542286 -0.275887 -0.729197 2 1 0 -1.144405 -1.301272 -0.747698 3 1 0 -2.605847 -0.246184 -0.914210 4 6 0 -0.790370 0.896644 -0.657234 5 1 0 -1.291519 1.861138 -0.759414 6 6 0 0.577183 0.914474 -0.372735 7 1 0 1.059955 1.888165 -0.281862 8 6 0 1.321018 -0.251427 -0.162996 9 1 0 0.937197 -1.251076 -0.361067 10 1 0 2.385896 -0.211979 0.029726 11 6 0 -0.923356 -1.039003 0.944501 12 1 0 -1.435846 -1.964637 0.713051 13 1 0 -1.518345 -0.136615 0.956512 14 6 0 0.448806 -1.029148 1.192470 15 1 0 1.010484 -0.137053 1.454433 16 1 0 1.011015 -1.958274 1.258944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100030 0.000000 3 H 1.079942 1.810180 0.000000 4 C 1.394770 2.228085 2.160567 0.000000 5 H 2.151899 3.165852 2.488418 1.091714 0.000000 6 C 2.456862 2.830900 3.431035 1.396946 2.130198 7 H 3.413925 3.904961 4.288754 2.132538 2.399628 8 C 2.918850 2.742693 3.998077 2.453629 3.412330 9 H 2.689674 2.117799 3.724102 2.772166 3.848601 10 H 4.001332 3.775444 5.080323 3.433602 4.294641 11 C 1.940794 1.726611 2.629476 2.515943 3.383738 12 H 2.223350 1.630576 2.640068 3.237476 4.101894 13 H 1.691622 2.097759 2.166626 2.049817 2.643269 14 C 2.867865 2.525199 3.792366 2.943746 3.897735 15 H 3.362164 3.293681 4.324376 2.961544 3.767374 16 H 3.647255 3.017300 4.553629 3.881660 4.895236 6 7 8 9 10 6 C 0.000000 7 H 1.090597 0.000000 8 C 1.398787 2.158735 0.000000 9 H 2.195302 3.142639 1.088967 0.000000 10 H 2.168482 2.503161 1.082896 1.825150 0.000000 11 C 2.793349 3.742432 2.623746 2.282793 3.531562 12 H 3.677022 4.697122 3.361970 2.700783 4.259631 13 H 2.694981 3.504416 3.054253 3.001287 4.013441 14 C 2.498802 3.325338 1.789663 1.643550 2.402511 15 H 2.152209 2.668085 1.650937 2.131305 1.981708 16 H 3.332156 4.143860 2.243065 1.769185 2.539847 11 12 13 14 15 11 C 0.000000 12 H 1.083057 0.000000 13 H 1.080953 1.846007 0.000000 14 C 1.394423 2.157984 2.173010 0.000000 15 H 2.193919 3.142330 2.577382 1.086250 0.000000 16 H 2.164654 2.507024 3.131703 1.088013 1.831683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490611 -0.384724 0.433639 2 1 0 0.849657 -0.965737 1.113101 3 1 0 2.491712 -0.785212 0.372954 4 6 0 1.163002 0.830535 -0.167362 5 1 0 1.924364 1.369967 -0.734089 6 6 0 -0.126687 1.367273 -0.158831 7 1 0 -0.289523 2.295300 -0.708060 8 6 0 -1.201391 0.742413 0.482393 9 1 0 -1.087469 -0.110589 1.149670 10 1 0 -2.186170 1.192584 0.497162 11 6 0 0.041832 -1.414744 -0.345322 12 1 0 0.302389 -2.257850 0.282607 13 1 0 0.818566 -1.017863 -0.983780 14 6 0 -1.239190 -0.865611 -0.302288 15 1 0 -1.564665 -0.038169 -0.926264 16 1 0 -2.027925 -1.333293 0.283326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8529434 4.3031389 2.6120439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.1327048033 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 0.007493 -0.001622 0.034034 Ang= 4.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.238169832841 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0113 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.70D-01 Max=2.97D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.15D-02 Max=2.07D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.37D-03 Max=6.79D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.36D-03 Max=2.52D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=6.54D-04 Max=6.52D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.00D-04 Max=4.71D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.31D-05 Max=6.98D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.70D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 40 RMS=6.74D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=7.76D-08 Max=5.03D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=5.29D-08 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=1.34D-09 Max=5.23D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 54.05 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. Calling FoFJK, ICntrl= 100127 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 0.007882321 -0.001110004 -0.024024171 2 1 0.002002041 -0.002088837 -0.048505060 3 1 -0.001057625 0.000479763 0.003375966 4 6 0.018298169 0.016625688 -0.023402520 5 1 -0.001683134 -0.000939242 -0.000991605 6 6 -0.010611680 0.022150469 -0.031366345 7 1 0.001693328 -0.001359593 0.000052972 8 6 0.007858972 -0.000470765 -0.026751300 9 1 0.018086098 -0.012125274 -0.063808097 10 1 0.002300221 0.001971362 -0.002540532 11 6 -0.020236173 -0.010170036 0.026714776 12 1 -0.002010759 -0.008344828 0.018995670 13 1 -0.015358798 0.001607387 0.062158359 14 6 0.004480162 -0.004806987 0.029140616 15 1 -0.006642434 0.004185063 0.068705297 16 1 -0.005000709 -0.005604166 0.012245975 ------------------------------------------------------------------- Cartesian Forces: Max 0.068705297 RMS 0.021771883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067644897 RMS 0.013579729 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.11499 0.00291 0.00848 0.01100 0.01332 Eigenvalues --- 0.01353 0.01496 0.02067 0.02289 0.02397 Eigenvalues --- 0.02550 0.02952 0.03337 0.04071 0.04484 Eigenvalues --- 0.04883 0.05393 0.05859 0.06496 0.06761 Eigenvalues --- 0.07839 0.07902 0.09047 0.09984 0.11198 Eigenvalues --- 0.11318 0.12724 0.14168 0.19916 0.20149 Eigenvalues --- 0.22305 0.23340 0.25655 0.26336 0.27038 Eigenvalues --- 0.27318 0.27969 0.28457 0.43271 0.52753 Eigenvalues --- 0.52994 0.65147 Eigenvectors required to have negative eigenvalues: D33 A25 A18 A20 D38 1 -0.23588 0.22879 -0.22426 0.22308 -0.22266 A3 R16 A27 A32 D40 1 -0.22179 -0.22095 -0.21899 0.21666 0.19707 RFO step: Lambda0=1.641818235D-03 Lambda=-8.43185110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02948367 RMS(Int)= 0.00059181 Iteration 2 RMS(Cart)= 0.00056670 RMS(Int)= 0.00022651 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00022651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07876 0.00894 0.00000 -0.00660 -0.00638 2.07238 R2 2.04080 0.00048 0.00000 0.00076 0.00076 2.04156 R3 2.63573 0.01898 0.00000 -0.00012 -0.00003 2.63570 R4 3.19670 0.06227 0.00000 0.15220 0.15236 3.34906 R5 3.08134 0.03493 0.00000 0.09709 0.09719 3.17853 R6 2.06304 0.00004 0.00000 -0.00039 -0.00039 2.06265 R7 2.63985 -0.00678 0.00000 -0.00416 -0.00440 2.63545 R8 2.06093 -0.00046 0.00000 -0.00133 -0.00133 2.05960 R9 2.64332 0.02130 0.00000 0.00297 0.00263 2.64595 R10 2.05785 0.01142 0.00000 -0.00664 -0.00676 2.05109 R11 2.04638 0.00188 0.00000 0.00007 0.00007 2.04645 R12 3.11982 0.06764 0.00000 0.16153 0.16135 3.28117 R13 3.10586 0.05524 0.00000 0.14575 0.14594 3.25180 R14 2.04668 -0.00092 0.00000 0.00136 0.00105 2.04773 R15 2.04270 0.00826 0.00000 -0.00818 -0.00802 2.03468 R16 2.63508 0.01621 0.00000 0.00513 0.00537 2.64045 R17 2.05272 0.01369 0.00000 -0.00813 -0.00816 2.04456 R18 2.05605 0.00295 0.00000 -0.00049 -0.00049 2.05555 A1 1.95948 -0.00334 0.00000 -0.00261 -0.00280 1.95668 A2 2.20123 0.00606 0.00000 0.00335 0.00316 2.20439 A3 1.65930 -0.00520 0.00000 0.02081 0.02073 1.68002 A4 2.11371 -0.00402 0.00000 -0.00501 -0.00516 2.10855 A5 1.75422 -0.00869 0.00000 -0.02913 -0.02898 1.72524 A6 1.44219 0.02186 0.00000 0.03460 0.03456 1.47675 A7 1.87497 0.00100 0.00000 -0.03103 -0.03085 1.84412 A8 2.08334 -0.00250 0.00000 -0.00396 -0.00393 2.07941 A9 2.15195 0.00071 0.00000 -0.00546 -0.00559 2.14636 A10 2.04561 0.00145 0.00000 0.00847 0.00848 2.05409 A11 2.05073 0.00314 0.00000 0.01002 0.01026 2.06099 A12 2.14181 -0.00244 0.00000 -0.00784 -0.00843 2.13338 A13 2.09009 -0.00086 0.00000 -0.00268 -0.00245 2.08765 A14 2.15369 -0.00012 0.00000 -0.00556 -0.00641 2.14728 A15 2.11676 -0.00275 0.00000 -0.00569 -0.00583 2.11094 A16 1.55993 0.01789 0.00000 0.02554 0.02557 1.58549 A17 1.99589 0.00047 0.00000 0.00268 0.00257 1.99847 A18 1.74721 -0.00790 0.00000 0.02117 0.02124 1.76845 A19 1.57888 0.00098 0.00000 -0.00478 -0.00480 1.57408 A20 1.37847 0.00785 0.00000 -0.02219 -0.02229 1.35618 A21 2.04360 0.00064 0.00000 0.00964 0.00948 2.05308 A22 2.10560 0.00125 0.00000 -0.01345 -0.01364 2.09197 A23 2.13384 -0.00198 0.00000 0.00394 0.00426 2.13810 A24 1.32758 0.01034 0.00000 0.02512 0.02516 1.35274 A25 1.49872 -0.00316 0.00000 -0.03499 -0.03481 1.46391 A26 1.69448 0.00094 0.00000 -0.00128 -0.00101 1.69347 A27 1.75707 -0.00212 0.00000 0.03065 0.03064 1.78771 A28 1.35809 0.00620 0.00000 0.01017 0.00999 1.36808 A29 2.16219 -0.00077 0.00000 -0.00039 -0.00077 2.16141 A30 2.10983 -0.00179 0.00000 -0.00925 -0.00946 2.10037 A31 2.00358 0.00194 0.00000 0.00431 0.00394 2.00753 A32 1.37362 0.00195 0.00000 -0.02880 -0.02879 1.34483 D1 -1.42890 0.00061 0.00000 -0.00106 -0.00077 -1.42967 D2 1.85430 0.01156 0.00000 0.03368 0.03414 1.88845 D3 0.37830 -0.01186 0.00000 -0.02431 -0.02398 0.35432 D4 3.02141 -0.00822 0.00000 -0.03505 -0.03516 2.98624 D5 -0.19477 -0.01371 0.00000 -0.05026 -0.05027 -0.24504 D6 0.03296 0.00348 0.00000 0.00227 0.00227 0.03523 D7 3.09997 -0.00201 0.00000 -0.01294 -0.01283 3.08713 D8 -1.67503 0.00052 0.00000 0.01563 0.01550 -1.65953 D9 1.39198 -0.00497 0.00000 0.00042 0.00040 1.39237 D10 0.21289 0.00590 0.00000 0.00775 0.00840 0.22129 D11 2.19892 -0.00036 0.00000 0.00488 0.00497 2.20390 D12 -1.98312 -0.00105 0.00000 0.00579 0.00516 -1.97796 D13 -0.92546 0.00607 0.00000 0.02120 0.02124 -0.90422 D14 -3.08028 0.00667 0.00000 0.01880 0.01874 -3.06154 D15 0.02523 0.00140 0.00000 0.00278 0.00260 0.02782 D16 -0.01177 0.00114 0.00000 0.00342 0.00336 -0.00841 D17 3.09373 -0.00414 0.00000 -0.01260 -0.01279 3.08095 D18 0.17815 0.01371 0.00000 0.05640 0.05622 0.23437 D19 3.11241 -0.00079 0.00000 0.00449 0.00462 3.11703 D20 -1.59712 0.01124 0.00000 0.01447 0.01441 -1.58271 D21 -3.00032 0.00840 0.00000 0.04028 0.04009 -2.96023 D22 -0.06606 -0.00611 0.00000 -0.01163 -0.01151 -0.07757 D23 1.50760 0.00593 0.00000 -0.00165 -0.00172 1.50588 D24 -1.54197 -0.01698 0.00000 -0.04983 -0.04947 -1.59144 D25 1.79396 -0.00304 0.00000 -0.00034 -0.00007 1.79389 D26 0.13333 -0.00052 0.00000 -0.00554 -0.00534 0.12799 D27 1.95911 0.00102 0.00000 -0.00039 -0.00020 1.95891 D28 -0.20271 -0.00172 0.00000 -0.00226 -0.00224 -0.20495 D29 -2.20736 -0.00168 0.00000 -0.00597 -0.00586 -2.21322 D30 2.00440 -0.00364 0.00000 0.00480 0.00490 2.00931 D31 -0.20381 -0.00251 0.00000 -0.00339 -0.00334 -0.20715 D32 -2.18168 -0.00553 0.00000 -0.00425 -0.00438 -2.18606 D33 1.42958 0.00276 0.00000 0.03736 0.03708 1.46666 D34 -1.69481 0.00908 0.00000 0.02881 0.02845 -1.66637 D35 -1.27692 -0.00281 0.00000 -0.01502 -0.01486 -1.29177 D36 1.84718 -0.00920 0.00000 -0.00651 -0.00617 1.84101 D37 1.28626 -0.00193 0.00000 -0.01209 -0.01215 1.27411 D38 -3.11273 -0.00415 0.00000 0.02525 0.02534 -3.08739 D39 -0.11012 -0.00967 0.00000 -0.02300 -0.02295 -0.13307 D40 -1.83722 0.00470 0.00000 -0.02113 -0.02126 -1.85848 D41 0.04697 0.00248 0.00000 0.01621 0.01624 0.06320 D42 3.04958 -0.00305 0.00000 -0.03205 -0.03206 3.01752 D43 0.13404 -0.00038 0.00000 -0.00501 -0.00478 0.12925 D44 -1.71825 0.00032 0.00000 -0.02634 -0.02653 -1.74478 D45 1.55469 0.00580 0.00000 0.02023 0.02039 1.57508 Item Value Threshold Converged? Maximum Force 0.067645 0.000450 NO RMS Force 0.013580 0.000300 NO Maximum Displacement 0.141057 0.001800 NO RMS Displacement 0.029673 0.001200 NO Predicted change in Energy=-3.390851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528369 -0.272841 -0.737063 2 1 0 -1.128398 -1.292764 -0.786427 3 1 0 -2.594418 -0.245317 -0.910055 4 6 0 -0.782924 0.904703 -0.681947 5 1 0 -1.295125 1.863258 -0.783016 6 6 0 0.582499 0.926193 -0.398898 7 1 0 1.070999 1.895531 -0.300811 8 6 0 1.318197 -0.244720 -0.179330 9 1 0 0.940847 -1.234024 -0.417975 10 1 0 2.382511 -0.205193 0.016676 11 6 0 -0.934108 -1.044916 0.978677 12 1 0 -1.431414 -1.972785 0.721846 13 1 0 -1.535955 -0.153668 1.031156 14 6 0 0.442623 -1.036353 1.217193 15 1 0 0.995403 -0.158542 1.524544 16 1 0 0.997209 -1.970693 1.268655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096657 0.000000 3 H 1.080344 1.806002 0.000000 4 C 1.394753 2.226909 2.157797 0.000000 5 H 2.149287 3.160424 2.479998 1.091509 0.000000 6 C 2.451082 2.828624 3.424401 1.394618 2.133333 7 H 3.413043 3.903638 4.288320 2.136360 2.414975 8 C 2.900827 2.729980 3.980266 2.447143 3.411372 9 H 2.668842 2.102612 3.703752 2.759568 3.837444 10 H 3.983426 3.762216 5.062635 3.426357 4.294532 11 C 1.973071 1.792978 2.638806 2.565452 3.419265 12 H 2.242237 1.682004 2.645719 3.266667 4.122913 13 H 1.772247 2.183404 2.212927 2.149867 2.723456 14 C 2.878693 2.558973 3.791377 2.979328 3.927894 15 H 3.390775 3.337301 4.338389 3.026804 3.828711 16 H 3.644743 3.033341 4.541309 3.904052 4.915621 6 7 8 9 10 6 C 0.000000 7 H 1.089894 0.000000 8 C 1.400178 2.157901 0.000000 9 H 2.189820 3.134451 1.085388 0.000000 10 H 2.166282 2.496779 1.082934 1.823681 0.000000 11 C 2.843075 3.782032 2.655969 2.345602 3.553947 12 H 3.703510 4.719298 3.370266 2.733603 4.262356 13 H 2.774707 3.573452 3.101573 3.066219 4.047987 14 C 2.546154 3.360824 1.828548 1.720777 2.428010 15 H 2.246501 2.748973 1.736321 2.221040 2.049369 16 H 3.368184 4.173291 2.275671 1.841353 2.569728 11 12 13 14 15 11 C 0.000000 12 H 1.083613 0.000000 13 H 1.076707 1.848185 0.000000 14 C 1.397265 2.152740 2.174514 0.000000 15 H 2.192405 3.134525 2.578997 1.081935 0.000000 16 H 2.161281 2.489421 3.126484 1.087752 1.830129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444059 -0.503586 0.438258 2 1 0 0.771449 -0.990523 1.154599 3 1 0 2.398433 -1.005346 0.370796 4 6 0 1.241647 0.732188 -0.175929 5 1 0 2.051863 1.175790 -0.757443 6 6 0 0.011754 1.389686 -0.171516 7 1 0 -0.077415 2.315082 -0.740340 8 6 0 -1.111221 0.868771 0.482758 9 1 0 -1.055222 0.050039 1.193117 10 1 0 -2.050353 1.407929 0.491931 11 6 0 -0.103616 -1.445890 -0.342623 12 1 0 0.080382 -2.279831 0.324388 13 1 0 0.684668 -1.164937 -1.020097 14 6 0 -1.327012 -0.772650 -0.293620 15 1 0 -1.597332 0.035137 -0.960697 16 1 0 -2.140140 -1.154454 0.319774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7303999 4.2672817 2.5769069 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4131761470 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998873 0.007264 -0.002384 0.046842 Ang= 5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.204092852008 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.0097 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.68D-01 Max=3.25D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.06D-02 Max=2.13D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.51D-03 Max=7.24D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.43D-03 Max=2.82D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=6.38D-04 Max=6.14D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=9.05D-05 Max=4.40D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.15D-05 Max=7.42D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.35D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 37 RMS=5.85D-07 Max=4.81D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=6.91D-08 Max=3.79D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=4.45D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.38 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. Calling FoFJK, ICntrl= 100127 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 0.009060216 -0.000344232 -0.017088767 2 1 0.002237056 0.000571680 -0.040738906 3 1 -0.000883995 0.000507339 0.003246276 4 6 0.009473679 0.008925788 -0.017806333 5 1 -0.001206481 -0.000696154 -0.000891037 6 6 -0.003328442 0.013007854 -0.022841582 7 1 0.001282678 -0.001005777 -0.000046675 8 6 0.001718202 -0.000198498 -0.018809247 9 1 0.015036127 -0.008378075 -0.052729343 10 1 0.001323801 0.001382902 -0.001310956 11 6 -0.011238900 -0.006037921 0.016680861 12 1 -0.002591020 -0.006526853 0.017187021 13 1 -0.012455268 0.000500763 0.050856657 14 6 0.002012578 -0.000057914 0.018930058 15 1 -0.006549498 0.002078998 0.055655654 16 1 -0.003890733 -0.003729901 0.009706320 ------------------------------------------------------------------- Cartesian Forces: Max 0.055655654 RMS 0.016981281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051750529 RMS 0.010195738 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12913 0.00213 0.00788 0.01098 0.01191 Eigenvalues --- 0.01409 0.01543 0.01937 0.02246 0.02318 Eigenvalues --- 0.02491 0.02912 0.03177 0.03955 0.04473 Eigenvalues --- 0.04671 0.05172 0.05576 0.06356 0.06673 Eigenvalues --- 0.07394 0.07590 0.08358 0.09803 0.11069 Eigenvalues --- 0.11265 0.11925 0.14071 0.20353 0.20402 Eigenvalues --- 0.22605 0.23546 0.25616 0.26375 0.26976 Eigenvalues --- 0.27231 0.27961 0.28240 0.42572 0.52199 Eigenvalues --- 0.52516 0.64662 Eigenvectors required to have negative eigenvalues: A18 A20 D33 D38 R16 1 -0.23087 0.23018 -0.22925 -0.22715 -0.22404 A27 A32 A25 A3 D40 1 -0.22297 0.22046 0.21992 -0.21538 0.19594 RFO step: Lambda0=1.099834542D-03 Lambda=-6.43772502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02823526 RMS(Int)= 0.00051762 Iteration 2 RMS(Cart)= 0.00048878 RMS(Int)= 0.00019804 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07238 0.00526 0.00000 -0.00692 -0.00671 2.06567 R2 2.04156 0.00037 0.00000 0.00087 0.00087 2.04243 R3 2.63570 0.01030 0.00000 -0.00504 -0.00497 2.63073 R4 3.34906 0.04826 0.00000 0.15141 0.15148 3.50054 R5 3.17853 0.02808 0.00000 0.10227 0.10242 3.28095 R6 2.06265 0.00004 0.00000 -0.00017 -0.00017 2.06248 R7 2.63545 -0.00308 0.00000 0.00150 0.00132 2.63677 R8 2.05960 -0.00032 0.00000 -0.00095 -0.00095 2.05865 R9 2.64595 0.01172 0.00000 -0.00243 -0.00270 2.64325 R10 2.05109 0.00689 0.00000 -0.00471 -0.00483 2.04626 R11 2.04645 0.00111 0.00000 0.00010 0.00010 2.04655 R12 3.28117 0.05175 0.00000 0.15937 0.15923 3.44040 R13 3.25180 0.04336 0.00000 0.14606 0.14621 3.39800 R14 2.04773 -0.00069 0.00000 0.00070 0.00040 2.04813 R15 2.03468 0.00508 0.00000 -0.00536 -0.00526 2.02942 R16 2.64045 0.00861 0.00000 -0.00115 -0.00097 2.63948 R17 2.04456 0.00826 0.00000 -0.00601 -0.00602 2.03854 R18 2.05555 0.00168 0.00000 -0.00062 -0.00062 2.05493 A1 1.95668 -0.00230 0.00000 -0.00146 -0.00161 1.95508 A2 2.20439 0.00369 0.00000 -0.00062 -0.00083 2.20356 A3 1.68002 -0.00247 0.00000 0.02181 0.02181 1.70183 A4 2.10855 -0.00265 0.00000 -0.00275 -0.00285 2.10571 A5 1.72524 -0.00673 0.00000 -0.02775 -0.02763 1.69761 A6 1.47675 0.01520 0.00000 0.02953 0.02950 1.50625 A7 1.84412 -0.00088 0.00000 -0.03380 -0.03359 1.81053 A8 2.07941 -0.00167 0.00000 -0.00161 -0.00157 2.07784 A9 2.14636 0.00023 0.00000 -0.00469 -0.00485 2.14151 A10 2.05409 0.00112 0.00000 0.00519 0.00521 2.05930 A11 2.06099 0.00232 0.00000 0.00637 0.00657 2.06756 A12 2.13338 -0.00199 0.00000 -0.00635 -0.00688 2.12650 A13 2.08765 -0.00053 0.00000 -0.00080 -0.00061 2.08704 A14 2.14728 -0.00077 0.00000 -0.00665 -0.00743 2.13985 A15 2.11094 -0.00192 0.00000 -0.00407 -0.00417 2.10677 A16 1.58549 0.01236 0.00000 0.02016 0.02024 1.60573 A17 1.99847 0.00031 0.00000 0.00070 0.00062 1.99909 A18 1.76845 -0.00385 0.00000 0.02595 0.02601 1.79446 A19 1.57408 0.00035 0.00000 -0.00660 -0.00664 1.56744 A20 1.35618 0.00375 0.00000 -0.02692 -0.02700 1.32917 A21 2.05308 0.00036 0.00000 0.00486 0.00472 2.05780 A22 2.09197 0.00032 0.00000 -0.00848 -0.00859 2.08337 A23 2.13810 -0.00071 0.00000 0.00374 0.00389 2.14200 A24 1.35274 0.00794 0.00000 0.02357 0.02349 1.37623 A25 1.46391 -0.00343 0.00000 -0.03446 -0.03436 1.42955 A26 1.69347 0.00086 0.00000 0.00014 0.00037 1.69383 A27 1.78771 0.00017 0.00000 0.03433 0.03434 1.82205 A28 1.36808 0.00420 0.00000 0.00685 0.00669 1.37477 A29 2.16141 -0.00069 0.00000 -0.00253 -0.00302 2.15840 A30 2.10037 -0.00144 0.00000 -0.00670 -0.00691 2.09346 A31 2.00753 0.00122 0.00000 0.00169 0.00132 2.00885 A32 1.34483 -0.00016 0.00000 -0.03253 -0.03255 1.31228 D1 -1.42967 0.00046 0.00000 0.00011 0.00037 -1.42930 D2 1.88845 0.00893 0.00000 0.03156 0.03189 1.92033 D3 0.35432 -0.00847 0.00000 -0.02106 -0.02075 0.33357 D4 2.98624 -0.00692 0.00000 -0.03410 -0.03414 2.95210 D5 -0.24504 -0.01118 0.00000 -0.04878 -0.04876 -0.29380 D6 0.03523 0.00211 0.00000 -0.00029 -0.00027 0.03496 D7 3.08713 -0.00214 0.00000 -0.01497 -0.01489 3.07224 D8 -1.65953 0.00093 0.00000 0.01457 0.01446 -1.64507 D9 1.39237 -0.00332 0.00000 -0.00011 -0.00015 1.39222 D10 0.22129 0.00439 0.00000 0.00776 0.00837 0.22966 D11 2.20390 0.00023 0.00000 0.00580 0.00589 2.20979 D12 -1.97796 -0.00043 0.00000 0.00721 0.00674 -1.97122 D13 -0.90422 0.00452 0.00000 0.01577 0.01584 -0.88837 D14 -3.06154 0.00518 0.00000 0.01820 0.01815 -3.04338 D15 0.02782 0.00083 0.00000 0.00091 0.00080 0.02862 D16 -0.00841 0.00085 0.00000 0.00339 0.00336 -0.00505 D17 3.08095 -0.00350 0.00000 -0.01389 -0.01399 3.06695 D18 0.23437 0.01147 0.00000 0.05710 0.05696 0.29133 D19 3.11703 0.00014 0.00000 0.00910 0.00918 3.12622 D20 -1.58271 0.00791 0.00000 0.01341 0.01339 -1.56932 D21 -2.96023 0.00714 0.00000 0.03977 0.03962 -2.92061 D22 -0.07757 -0.00420 0.00000 -0.00824 -0.00816 -0.08572 D23 1.50588 0.00358 0.00000 -0.00393 -0.00395 1.50193 D24 -1.59144 -0.01288 0.00000 -0.04573 -0.04541 -1.63685 D25 1.79389 -0.00192 0.00000 0.00002 0.00023 1.79412 D26 0.12799 -0.00056 0.00000 -0.00510 -0.00490 0.12309 D27 1.95891 0.00053 0.00000 0.00012 0.00032 1.95923 D28 -0.20495 -0.00120 0.00000 -0.00205 -0.00207 -0.20702 D29 -2.21322 -0.00123 0.00000 -0.00382 -0.00374 -2.21696 D30 2.00931 -0.00209 0.00000 0.00533 0.00543 2.01474 D31 -0.20715 -0.00172 0.00000 -0.00300 -0.00300 -0.21014 D32 -2.18606 -0.00359 0.00000 -0.00136 -0.00149 -2.18756 D33 1.46666 0.00327 0.00000 0.03895 0.03874 1.50539 D34 -1.66637 0.00679 0.00000 0.02402 0.02379 -1.64258 D35 -1.29177 -0.00218 0.00000 -0.01617 -0.01595 -1.30773 D36 1.84101 -0.00579 0.00000 -0.00089 -0.00054 1.84047 D37 1.27411 -0.00193 0.00000 -0.01136 -0.01144 1.26267 D38 -3.08739 -0.00133 0.00000 0.03109 0.03112 -3.05627 D39 -0.13307 -0.00726 0.00000 -0.01919 -0.01917 -0.15224 D40 -1.85848 0.00176 0.00000 -0.02704 -0.02714 -1.88562 D41 0.06320 0.00237 0.00000 0.01541 0.01542 0.07862 D42 3.01752 -0.00356 0.00000 -0.03486 -0.03487 2.98265 D43 0.12925 -0.00044 0.00000 -0.00455 -0.00432 0.12493 D44 -1.74478 -0.00137 0.00000 -0.03009 -0.03021 -1.77499 D45 1.57508 0.00452 0.00000 0.01857 0.01865 1.59373 Item Value Threshold Converged? Maximum Force 0.051751 0.000450 NO RMS Force 0.010196 0.000300 NO Maximum Displacement 0.135934 0.001800 NO RMS Displacement 0.028374 0.001200 NO Predicted change in Energy=-2.611699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516622 -0.269479 -0.746365 2 1 0 -1.113774 -1.282372 -0.827873 3 1 0 -2.585473 -0.244565 -0.904735 4 6 0 -0.777629 0.909594 -0.705316 5 1 0 -1.297281 1.864428 -0.802491 6 6 0 0.588760 0.933396 -0.423675 7 1 0 1.080209 1.899814 -0.317444 8 6 0 1.315702 -0.239645 -0.195586 9 1 0 0.946792 -1.218437 -0.475582 10 1 0 2.378762 -0.200831 0.007541 11 6 0 -0.941442 -1.049881 1.009980 12 1 0 -1.427749 -1.977655 0.731742 13 1 0 -1.551459 -0.170950 1.103090 14 6 0 0.436312 -1.040633 1.239390 15 1 0 0.978019 -0.177094 1.592311 16 1 0 0.986448 -1.977825 1.278238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093107 0.000000 3 H 1.080807 1.802456 0.000000 4 C 1.392124 2.220974 2.154101 0.000000 5 H 2.145885 3.152249 2.473408 1.091417 0.000000 6 C 2.446154 2.823407 3.419761 1.395316 2.137165 7 H 3.410767 3.898770 4.287248 2.140687 2.426722 8 C 2.885534 2.718349 3.965108 2.441845 3.409273 9 H 2.653724 2.091441 3.689104 2.748621 3.827112 10 H 3.968262 3.750394 5.047553 3.421113 4.293570 11 C 2.006143 1.860499 2.649057 2.609332 3.450343 12 H 2.260656 1.736203 2.649902 3.289984 4.139142 13 H 1.852405 2.270560 2.259638 2.244264 2.799752 14 C 2.889957 2.595145 3.789746 3.009803 3.951456 15 H 3.420698 3.384454 4.351811 3.089058 3.883282 16 H 3.644561 3.054553 4.530803 3.922199 4.930291 6 7 8 9 10 6 C 0.000000 7 H 1.089390 0.000000 8 C 1.398748 2.155827 0.000000 9 H 2.182032 3.125107 1.082833 0.000000 10 H 2.162528 2.490897 1.082988 1.821941 0.000000 11 C 2.886222 3.814424 2.684134 2.408472 3.570648 12 H 3.724986 4.735547 3.377446 2.769925 4.262757 13 H 2.851514 3.637534 3.148315 3.135393 4.080166 14 C 2.585695 3.388888 1.863884 1.798147 2.448639 15 H 2.334290 2.823323 1.820582 2.315503 2.115217 16 H 3.395567 4.194172 2.302572 1.911578 2.590544 11 12 13 14 15 11 C 0.000000 12 H 1.083824 0.000000 13 H 1.073922 1.848617 0.000000 14 C 1.396754 2.147193 2.173973 0.000000 15 H 2.187510 3.125751 2.576360 1.078749 0.000000 16 H 2.156341 2.475279 3.120328 1.087422 1.827935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374977 -0.652554 0.442074 2 1 0 0.674175 -1.024498 1.194016 3 1 0 2.255693 -1.274434 0.366260 4 6 0 1.327046 0.589378 -0.185075 5 1 0 2.180020 0.914182 -0.783513 6 6 0 0.185075 1.391130 -0.183356 7 1 0 0.192924 2.307134 -0.772971 8 6 0 -0.983827 1.008974 0.483068 9 1 0 -0.998537 0.230275 1.235356 10 1 0 -1.855175 1.652101 0.484325 11 6 0 -0.292019 -1.451205 -0.337600 12 1 0 -0.198580 -2.273689 0.362018 13 1 0 0.496807 -1.306935 -1.051917 14 6 0 -1.422025 -0.631931 -0.284706 15 1 0 -1.622830 0.156390 -0.993175 16 1 0 -2.259863 -0.903275 0.353171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6515847 4.2117772 2.5460688 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7905175997 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998201 0.006800 -0.003203 0.059483 Ang= 6.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.177836323485 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0084 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.66D-01 Max=3.53D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.98D-02 Max=2.21D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.86D-03 Max=8.05D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.57D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=6.48D-04 Max=5.68D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.42D-05 Max=4.35D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.10D-05 Max=6.86D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.00D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 35 RMS=5.05D-07 Max=4.60D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=6.27D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=8.93D-09 Max=4.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.60 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. Calling FoFJK, ICntrl= 100127 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 0.008417516 -0.000176293 -0.012628715 2 1 0.002336581 0.001956402 -0.033417566 3 1 -0.000726990 0.000467911 0.003047364 4 6 0.004336991 0.004572192 -0.013041096 5 1 -0.000766847 -0.000450930 -0.000781273 6 6 0.000498986 0.007481712 -0.016477271 7 1 0.000887807 -0.000671893 -0.000145789 8 6 -0.001351355 -0.000328667 -0.013578143 9 1 0.012384458 -0.005983762 -0.042660882 10 1 0.000718754 0.000871791 -0.000363694 11 6 -0.005356282 -0.003400585 0.009011229 12 1 -0.003048770 -0.005155754 0.015396568 13 1 -0.010014909 -0.000270559 0.041192682 14 6 0.000405757 0.002594426 0.012367619 15 1 -0.005930385 0.000931812 0.044562724 16 1 -0.002791312 -0.002437803 0.007516243 ------------------------------------------------------------------- Cartesian Forces: Max 0.044562724 RMS 0.013343998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039285449 RMS 0.007692320 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13766 0.00186 0.00706 0.01079 0.01092 Eigenvalues --- 0.01457 0.01604 0.01810 0.02162 0.02292 Eigenvalues --- 0.02472 0.02879 0.03049 0.03820 0.04401 Eigenvalues --- 0.04447 0.05003 0.05294 0.06192 0.06591 Eigenvalues --- 0.06873 0.07159 0.08044 0.09737 0.10896 Eigenvalues --- 0.11203 0.11354 0.13993 0.20672 0.20759 Eigenvalues --- 0.22858 0.23934 0.25658 0.26403 0.26954 Eigenvalues --- 0.27184 0.27954 0.28150 0.41917 0.52341 Eigenvalues --- 0.52886 0.64528 Eigenvectors required to have negative eigenvalues: A18 A20 D38 A27 D33 1 0.23544 -0.23503 0.23139 0.22550 0.22433 A32 R16 A25 A3 D40 1 -0.22288 0.22174 -0.21244 0.21027 -0.19493 RFO step: Lambda0=6.708333579D-04 Lambda=-4.87755122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.02708372 RMS(Int)= 0.00045956 Iteration 2 RMS(Cart)= 0.00042486 RMS(Int)= 0.00017250 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06567 0.00313 0.00000 -0.00617 -0.00597 2.05970 R2 2.04243 0.00028 0.00000 0.00076 0.00076 2.04319 R3 2.63073 0.00541 0.00000 -0.00734 -0.00728 2.62345 R4 3.50054 0.03696 0.00000 0.14967 0.14967 3.65021 R5 3.28095 0.02245 0.00000 0.10808 0.10826 3.38921 R6 2.06248 0.00004 0.00000 -0.00004 -0.00004 2.06244 R7 2.63677 -0.00097 0.00000 0.00484 0.00472 2.64148 R8 2.05865 -0.00021 0.00000 -0.00058 -0.00058 2.05807 R9 2.64325 0.00624 0.00000 -0.00533 -0.00553 2.63772 R10 2.04626 0.00428 0.00000 -0.00243 -0.00254 2.04372 R11 2.04655 0.00067 0.00000 0.00017 0.00017 2.04672 R12 3.44040 0.03929 0.00000 0.15726 0.15717 3.59757 R13 3.39800 0.03368 0.00000 0.14563 0.14573 3.54373 R14 2.04813 -0.00050 0.00000 0.00001 -0.00028 2.04785 R15 2.02942 0.00327 0.00000 -0.00259 -0.00255 2.02687 R16 2.63948 0.00427 0.00000 -0.00493 -0.00481 2.63468 R17 2.03854 0.00512 0.00000 -0.00336 -0.00336 2.03518 R18 2.05493 0.00096 0.00000 -0.00059 -0.00059 2.05434 A1 1.95508 -0.00152 0.00000 -0.00014 -0.00024 1.95484 A2 2.20356 0.00204 0.00000 -0.00409 -0.00427 2.19929 A3 1.70183 -0.00080 0.00000 0.02251 0.02258 1.72442 A4 2.10571 -0.00164 0.00000 -0.00071 -0.00076 2.10494 A5 1.69761 -0.00517 0.00000 -0.02686 -0.02676 1.67085 A6 1.50625 0.01041 0.00000 0.02455 0.02452 1.53076 A7 1.81053 -0.00186 0.00000 -0.03602 -0.03579 1.77475 A8 2.07784 -0.00100 0.00000 0.00038 0.00043 2.07827 A9 2.14151 0.00001 0.00000 -0.00397 -0.00413 2.13738 A10 2.05930 0.00071 0.00000 0.00238 0.00242 2.06172 A11 2.06756 0.00153 0.00000 0.00303 0.00319 2.07075 A12 2.12650 -0.00149 0.00000 -0.00471 -0.00517 2.12133 A13 2.08704 -0.00025 0.00000 0.00060 0.00075 2.08779 A14 2.13985 -0.00101 0.00000 -0.00662 -0.00729 2.13256 A15 2.10677 -0.00126 0.00000 -0.00263 -0.00269 2.10408 A16 1.60573 0.00830 0.00000 0.01431 0.01441 1.62015 A17 1.99909 0.00011 0.00000 -0.00131 -0.00135 1.99773 A18 1.79446 -0.00129 0.00000 0.02943 0.02946 1.82392 A19 1.56744 -0.00009 0.00000 -0.00840 -0.00845 1.55899 A20 1.32917 0.00118 0.00000 -0.03036 -0.03043 1.29875 A21 2.05780 0.00004 0.00000 0.00045 0.00030 2.05810 A22 2.08337 0.00014 0.00000 -0.00297 -0.00304 2.08033 A23 2.14200 -0.00017 0.00000 0.00240 0.00241 2.14440 A24 1.37623 0.00593 0.00000 0.02090 0.02071 1.39694 A25 1.42955 -0.00331 0.00000 -0.03385 -0.03383 1.39572 A26 1.69383 0.00078 0.00000 0.00113 0.00132 1.69516 A27 1.82205 0.00147 0.00000 0.03706 0.03710 1.85915 A28 1.37477 0.00268 0.00000 0.00316 0.00303 1.37781 A29 2.15840 -0.00072 0.00000 -0.00475 -0.00529 2.15310 A30 2.09346 -0.00102 0.00000 -0.00398 -0.00419 2.08927 A31 2.00885 0.00063 0.00000 -0.00087 -0.00120 2.00765 A32 1.31228 -0.00139 0.00000 -0.03533 -0.03537 1.27691 D1 -1.42930 0.00042 0.00000 0.00175 0.00196 -1.42734 D2 1.92033 0.00676 0.00000 0.02866 0.02887 1.94921 D3 0.33357 -0.00594 0.00000 -0.01796 -0.01767 0.31590 D4 2.95210 -0.00562 0.00000 -0.03205 -0.03202 2.92008 D5 -0.29380 -0.00887 0.00000 -0.04575 -0.04569 -0.33949 D6 0.03496 0.00115 0.00000 -0.00302 -0.00300 0.03196 D7 3.07224 -0.00210 0.00000 -0.01673 -0.01666 3.05558 D8 -1.64507 0.00104 0.00000 0.01374 0.01365 -1.63141 D9 1.39222 -0.00222 0.00000 0.00004 -0.00001 1.39220 D10 0.22966 0.00327 0.00000 0.00766 0.00821 0.23787 D11 2.20979 0.00052 0.00000 0.00658 0.00667 2.21647 D12 -1.97122 0.00001 0.00000 0.00857 0.00822 -1.96300 D13 -0.88837 0.00317 0.00000 0.01063 0.01074 -0.87763 D14 -3.04338 0.00396 0.00000 0.01708 0.01705 -3.02633 D15 0.02862 0.00042 0.00000 -0.00095 -0.00100 0.02762 D16 -0.00505 0.00064 0.00000 0.00341 0.00340 -0.00165 D17 3.06695 -0.00290 0.00000 -0.01462 -0.01465 3.05231 D18 0.29133 0.00938 0.00000 0.05603 0.05593 0.34725 D19 3.12622 0.00077 0.00000 0.01365 0.01369 3.13991 D20 -1.56932 0.00554 0.00000 0.01227 0.01227 -1.55705 D21 -2.92061 0.00586 0.00000 0.03790 0.03780 -2.88281 D22 -0.08572 -0.00274 0.00000 -0.00448 -0.00443 -0.09016 D23 1.50193 0.00203 0.00000 -0.00587 -0.00585 1.49607 D24 -1.63685 -0.00953 0.00000 -0.04041 -0.04016 -1.67701 D25 1.79412 -0.00120 0.00000 -0.00029 -0.00016 1.79396 D26 0.12309 -0.00050 0.00000 -0.00459 -0.00439 0.11870 D27 1.95923 0.00032 0.00000 0.00118 0.00135 1.96058 D28 -0.20702 -0.00085 0.00000 -0.00195 -0.00201 -0.20903 D29 -2.21696 -0.00081 0.00000 -0.00154 -0.00148 -2.21844 D30 2.01474 -0.00112 0.00000 0.00556 0.00568 2.02042 D31 -0.21014 -0.00118 0.00000 -0.00280 -0.00285 -0.21299 D32 -2.18756 -0.00220 0.00000 0.00141 0.00130 -2.18626 D33 1.50539 0.00339 0.00000 0.04093 0.04077 1.54617 D34 -1.64258 0.00490 0.00000 0.01955 0.01943 -1.62315 D35 -1.30773 -0.00179 0.00000 -0.01802 -0.01774 -1.32547 D36 1.84047 -0.00335 0.00000 0.00415 0.00447 1.84494 D37 1.26267 -0.00173 0.00000 -0.01022 -0.01030 1.25238 D38 -3.05627 0.00044 0.00000 0.03575 0.03572 -3.02055 D39 -0.15224 -0.00524 0.00000 -0.01437 -0.01439 -0.16663 D40 -1.88562 -0.00015 0.00000 -0.03269 -0.03277 -1.91839 D41 0.07862 0.00202 0.00000 0.01328 0.01325 0.09187 D42 2.98265 -0.00366 0.00000 -0.03683 -0.03685 2.94580 D43 0.12493 -0.00039 0.00000 -0.00401 -0.00379 0.12115 D44 -1.77499 -0.00222 0.00000 -0.03244 -0.03248 -1.80747 D45 1.59373 0.00341 0.00000 0.01583 0.01584 1.60956 Item Value Threshold Converged? Maximum Force 0.039285 0.000450 NO RMS Force 0.007692 0.000300 NO Maximum Displacement 0.129942 0.001800 NO RMS Displacement 0.027179 0.001200 NO Predicted change in Energy=-2.000825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507235 -0.265987 -0.757337 2 1 0 -1.100908 -1.270861 -0.871843 3 1 0 -2.578953 -0.243857 -0.898557 4 6 0 -0.773876 0.912382 -0.726894 5 1 0 -1.297685 1.865577 -0.817393 6 6 0 0.595419 0.936895 -0.447053 7 1 0 1.087535 1.901575 -0.331656 8 6 0 1.313887 -0.236579 -0.212344 9 1 0 0.955680 -1.205299 -0.533111 10 1 0 2.374975 -0.199066 0.001531 11 6 0 -0.946325 -1.054405 1.038086 12 1 0 -1.425909 -1.980295 0.742994 13 1 0 -1.565206 -0.188664 1.171852 14 6 0 0.430124 -1.042011 1.259579 15 1 0 0.958383 -0.191978 1.657390 16 1 0 0.979670 -1.979561 1.287980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089947 0.000000 3 H 1.081209 1.800020 0.000000 4 C 1.388271 2.212355 2.150503 0.000000 5 H 2.142681 3.143076 2.469402 1.091396 0.000000 6 C 2.442203 2.816409 3.416822 1.397813 2.140898 7 H 3.407692 3.891714 4.285720 2.144660 2.434442 8 C 2.873432 2.708489 3.952866 2.437956 3.406677 9 H 2.645474 2.085327 3.681243 2.741074 3.819521 10 H 3.956251 3.740761 5.035233 3.417775 4.292064 11 C 2.039550 1.928361 2.659521 2.648234 3.477434 12 H 2.279574 1.793494 2.653190 3.309577 4.152346 13 H 1.931608 2.358689 2.305933 2.333183 2.872032 14 C 2.902331 2.634273 3.788028 3.035679 3.969031 15 H 3.451907 3.435359 4.364437 3.147244 3.930385 16 H 3.647513 3.081541 4.522987 3.936747 4.940042 6 7 8 9 10 6 C 0.000000 7 H 1.089083 0.000000 8 C 1.395824 2.153410 0.000000 9 H 2.173979 3.116189 1.081491 0.000000 10 H 2.158345 2.486204 1.083078 1.820095 0.000000 11 C 2.923677 3.840650 2.709422 2.471649 3.582888 12 H 3.743257 4.747756 3.385217 2.810876 4.262542 13 H 2.925071 3.696846 3.194913 3.208631 4.110327 14 C 2.618394 3.410120 1.896395 1.875262 2.464891 15 H 2.415529 2.890666 1.903754 2.413529 2.179140 16 H 3.415216 4.206908 2.323932 1.978997 2.602305 11 12 13 14 15 11 C 0.000000 12 H 1.083675 0.000000 13 H 1.072574 1.847503 0.000000 14 C 1.394211 2.142918 2.171921 0.000000 15 H 2.180649 3.117538 2.569876 1.076971 0.000000 16 H 2.151236 2.466539 3.114031 1.087109 1.825478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283568 -0.809390 0.445560 2 1 0 0.569979 -1.056314 1.231566 3 1 0 2.064949 -1.551774 0.359985 4 6 0 1.400263 0.416646 -0.195154 5 1 0 2.279046 0.610946 -0.812513 6 6 0 0.372755 1.364332 -0.194525 7 1 0 0.486730 2.258389 -0.805896 8 6 0 -0.826351 1.140833 0.484089 9 1 0 -0.912271 0.409808 1.276453 10 1 0 -1.611371 1.886972 0.475210 11 6 0 -0.500214 -1.422675 -0.330178 12 1 0 -0.500505 -2.227500 0.395500 13 1 0 0.267748 -1.421851 -1.078943 14 6 0 -1.505506 -0.458143 -0.276396 15 1 0 -1.633762 0.306022 -1.024372 16 1 0 -2.357632 -0.604316 0.382634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022048 4.1429147 2.5184866 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2348930366 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997815 0.006167 -0.004003 0.065659 Ang= 7.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.157711119336 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0075 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.63D-01 Max=3.81D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.90D-02 Max=2.22D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.26D-03 Max=8.81D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.64D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=6.33D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.03D-05 Max=4.52D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.16D-05 Max=6.49D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.96D-06 Max=2.46D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 34 RMS=4.40D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=6.10D-08 Max=2.47D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=8.26D-09 Max=4.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.74 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. Calling FoFJK, ICntrl= 100127 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 0.006956920 -0.000286411 -0.009852502 2 1 0.002299247 0.002522472 -0.026703609 3 1 -0.000569553 0.000399079 0.002789735 4 6 0.001582777 0.002280012 -0.009087846 5 1 -0.000426746 -0.000253456 -0.000656066 6 6 0.002130582 0.004245787 -0.011690047 7 1 0.000570430 -0.000404872 -0.000212062 8 6 -0.002486102 -0.000607178 -0.010260531 9 1 0.010042603 -0.004384221 -0.033608194 10 1 0.000337179 0.000468149 0.000313392 11 6 -0.001836026 -0.001625892 0.003508425 12 1 -0.003252966 -0.004128377 0.013557401 13 1 -0.007906943 -0.000807353 0.032871837 14 6 -0.000549943 0.003779259 0.008436930 15 1 -0.005068338 0.000339100 0.035003983 16 1 -0.001823120 -0.001536099 0.005589153 ------------------------------------------------------------------- Cartesian Forces: Max 0.035003983 RMS 0.010446665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029508037 RMS 0.005788017 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14035 0.00197 0.00630 0.01015 0.01078 Eigenvalues --- 0.01470 0.01644 0.01720 0.02075 0.02275 Eigenvalues --- 0.02463 0.02833 0.02953 0.03614 0.04140 Eigenvalues --- 0.04391 0.04845 0.05065 0.05935 0.06281 Eigenvalues --- 0.06583 0.06901 0.07929 0.09721 0.10554 Eigenvalues --- 0.11049 0.11222 0.13919 0.20893 0.21129 Eigenvalues --- 0.23043 0.24334 0.25758 0.26423 0.26955 Eigenvalues --- 0.27168 0.27942 0.28107 0.41404 0.52951 Eigenvalues --- 0.53639 0.64559 Eigenvectors required to have negative eigenvalues: A18 A20 D38 A27 A32 1 -0.23856 0.23827 -0.23554 -0.22712 0.22441 D33 R16 A25 A3 R4 1 -0.22101 -0.21550 0.20623 -0.20602 0.19561 RFO step: Lambda0=3.880841449D-04 Lambda=-3.63598538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.02610035 RMS(Int)= 0.00041794 Iteration 2 RMS(Cart)= 0.00038272 RMS(Int)= 0.00015342 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05970 0.00192 0.00000 -0.00504 -0.00485 2.05485 R2 2.04319 0.00021 0.00000 0.00049 0.00049 2.04368 R3 2.62345 0.00281 0.00000 -0.00766 -0.00762 2.61584 R4 3.65021 0.02791 0.00000 0.14761 0.14757 3.79778 R5 3.38921 0.01781 0.00000 0.11432 0.11452 3.50373 R6 2.06244 0.00004 0.00000 -0.00001 -0.00001 2.06243 R7 2.64148 0.00009 0.00000 0.00634 0.00625 2.64773 R8 2.05807 -0.00012 0.00000 -0.00027 -0.00027 2.05780 R9 2.63772 0.00326 0.00000 -0.00633 -0.00648 2.63125 R10 2.04372 0.00276 0.00000 -0.00048 -0.00057 2.04315 R11 2.04672 0.00041 0.00000 0.00022 0.00022 2.04694 R12 3.59757 0.02951 0.00000 0.15498 0.15493 3.75250 R13 3.54373 0.02578 0.00000 0.14443 0.14449 3.68822 R14 2.04785 -0.00035 0.00000 -0.00055 -0.00082 2.04703 R15 2.02687 0.00221 0.00000 -0.00046 -0.00046 2.02641 R16 2.63468 0.00198 0.00000 -0.00652 -0.00643 2.62825 R17 2.03518 0.00330 0.00000 -0.00089 -0.00088 2.03430 R18 2.05434 0.00055 0.00000 -0.00055 -0.00055 2.05379 A1 1.95484 -0.00095 0.00000 0.00130 0.00125 1.95609 A2 2.19929 0.00097 0.00000 -0.00676 -0.00692 2.19237 A3 1.72442 0.00014 0.00000 0.02360 0.02373 1.74815 A4 2.10494 -0.00093 0.00000 0.00086 0.00083 2.10578 A5 1.67085 -0.00394 0.00000 -0.02664 -0.02656 1.64429 A6 1.53076 0.00697 0.00000 0.01955 0.01949 1.55025 A7 1.77475 -0.00224 0.00000 -0.03819 -0.03795 1.73680 A8 2.07827 -0.00053 0.00000 0.00185 0.00190 2.08017 A9 2.13738 -0.00008 0.00000 -0.00351 -0.00368 2.13370 A10 2.06172 0.00036 0.00000 0.00044 0.00049 2.06221 A11 2.07075 0.00088 0.00000 0.00051 0.00064 2.07139 A12 2.12133 -0.00103 0.00000 -0.00337 -0.00376 2.11758 A13 2.08779 -0.00006 0.00000 0.00148 0.00160 2.08939 A14 2.13256 -0.00098 0.00000 -0.00565 -0.00616 2.12640 A15 2.10408 -0.00077 0.00000 -0.00143 -0.00146 2.10262 A16 1.62015 0.00537 0.00000 0.00810 0.00820 1.62835 A17 1.99773 -0.00006 0.00000 -0.00298 -0.00298 1.99475 A18 1.82392 0.00015 0.00000 0.03164 0.03164 1.85557 A19 1.55899 -0.00037 0.00000 -0.01005 -0.01009 1.54890 A20 1.29875 -0.00026 0.00000 -0.03252 -0.03257 1.26618 A21 2.05810 -0.00023 0.00000 -0.00313 -0.00332 2.05478 A22 2.08033 0.00027 0.00000 0.00184 0.00177 2.08210 A23 2.14440 -0.00003 0.00000 0.00057 0.00048 2.14488 A24 1.39694 0.00427 0.00000 0.01737 0.01710 1.41404 A25 1.39572 -0.00295 0.00000 -0.03399 -0.03406 1.36166 A26 1.69516 0.00068 0.00000 0.00161 0.00177 1.69693 A27 1.85915 0.00204 0.00000 0.03875 0.03881 1.89796 A28 1.37781 0.00156 0.00000 -0.00101 -0.00110 1.37671 A29 2.15310 -0.00075 0.00000 -0.00664 -0.00718 2.14593 A30 2.08927 -0.00063 0.00000 -0.00148 -0.00167 2.08760 A31 2.00765 0.00020 0.00000 -0.00298 -0.00322 2.00443 A32 1.27691 -0.00194 0.00000 -0.03713 -0.03717 1.23974 D1 -1.42734 0.00042 0.00000 0.00360 0.00377 -1.42357 D2 1.94921 0.00495 0.00000 0.02539 0.02551 1.97472 D3 0.31590 -0.00408 0.00000 -0.01515 -0.01487 0.30103 D4 2.92008 -0.00436 0.00000 -0.02926 -0.02919 2.89089 D5 -0.33949 -0.00678 0.00000 -0.04152 -0.04145 -0.38094 D6 0.03196 0.00050 0.00000 -0.00569 -0.00566 0.02631 D7 3.05558 -0.00193 0.00000 -0.01795 -0.01791 3.03767 D8 -1.63141 0.00098 0.00000 0.01372 0.01366 -1.61775 D9 1.39220 -0.00145 0.00000 0.00146 0.00141 1.39361 D10 0.23787 0.00242 0.00000 0.00741 0.00790 0.24577 D11 2.21647 0.00063 0.00000 0.00726 0.00732 2.22378 D12 -1.96300 0.00029 0.00000 0.00960 0.00934 -1.95365 D13 -0.87763 0.00209 0.00000 0.00643 0.00658 -0.87105 D14 -3.02633 0.00295 0.00000 0.01542 0.01542 -3.01092 D15 0.02762 0.00014 0.00000 -0.00272 -0.00271 0.02492 D16 -0.00165 0.00049 0.00000 0.00336 0.00338 0.00172 D17 3.05231 -0.00232 0.00000 -0.01478 -0.01475 3.03756 D18 0.34725 0.00742 0.00000 0.05320 0.05315 0.40040 D19 3.13991 0.00114 0.00000 0.01783 0.01784 -3.12543 D20 -1.55705 0.00384 0.00000 0.01084 0.01087 -1.54618 D21 -2.88281 0.00462 0.00000 0.03484 0.03479 -2.84803 D22 -0.09016 -0.00166 0.00000 -0.00053 -0.00052 -0.09067 D23 1.49607 0.00104 0.00000 -0.00752 -0.00749 1.48858 D24 -1.67701 -0.00681 0.00000 -0.03421 -0.03404 -1.71105 D25 1.79396 -0.00076 0.00000 -0.00115 -0.00109 1.79288 D26 0.11870 -0.00039 0.00000 -0.00410 -0.00391 0.11478 D27 1.96058 0.00025 0.00000 0.00239 0.00250 1.96308 D28 -0.20903 -0.00061 0.00000 -0.00191 -0.00200 -0.21103 D29 -2.21844 -0.00046 0.00000 0.00057 0.00061 -2.21783 D30 2.02042 -0.00055 0.00000 0.00578 0.00594 2.02636 D31 -0.21299 -0.00083 0.00000 -0.00270 -0.00280 -0.21579 D32 -2.18626 -0.00124 0.00000 0.00399 0.00393 -2.18233 D33 1.54617 0.00325 0.00000 0.04383 0.04371 1.58987 D34 -1.62315 0.00342 0.00000 0.01581 0.01575 -1.60740 D35 -1.32547 -0.00153 0.00000 -0.02060 -0.02026 -1.34572 D36 1.84494 -0.00171 0.00000 0.00850 0.00876 1.85371 D37 1.25238 -0.00143 0.00000 -0.00866 -0.00872 1.24366 D38 -3.02055 0.00138 0.00000 0.03918 0.03912 -2.98143 D39 -0.16663 -0.00359 0.00000 -0.00834 -0.00838 -0.17500 D40 -1.91839 -0.00126 0.00000 -0.03819 -0.03825 -1.95664 D41 0.09187 0.00156 0.00000 0.00965 0.00958 0.10145 D42 2.94580 -0.00341 0.00000 -0.03787 -0.03791 2.90789 D43 0.12115 -0.00030 0.00000 -0.00349 -0.00327 0.11787 D44 -1.80747 -0.00245 0.00000 -0.03343 -0.03342 -1.84088 D45 1.60956 0.00243 0.00000 0.01181 0.01174 1.62131 Item Value Threshold Converged? Maximum Force 0.029508 0.000450 NO RMS Force 0.005788 0.000300 NO Maximum Displacement 0.123902 0.001800 NO RMS Displacement 0.026164 0.001200 NO Predicted change in Energy=-1.512078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499678 -0.262896 -0.769970 2 1 0 -1.089243 -1.258882 -0.918128 3 1 0 -2.574086 -0.243768 -0.891863 4 6 0 -0.771078 0.913836 -0.746099 5 1 0 -1.296618 1.866926 -0.827106 6 6 0 0.602129 0.937508 -0.468836 7 1 0 1.093374 1.901170 -0.343045 8 6 0 1.312855 -0.235822 -0.230229 9 1 0 0.967313 -1.195052 -0.590019 10 1 0 2.371239 -0.200262 -0.002478 11 6 0 -0.949921 -1.058158 1.062858 12 1 0 -1.426337 -1.981294 0.755838 13 1 0 -1.577879 -0.206633 1.237419 14 6 0 0.424008 -1.040250 1.278154 15 1 0 0.936722 -0.202759 1.719282 16 1 0 0.976779 -1.975796 1.297446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087381 0.000000 3 H 1.081470 1.798863 0.000000 4 C 1.384242 2.202618 2.147587 0.000000 5 H 2.140243 3.134001 2.468025 1.091391 0.000000 6 C 2.439107 2.808333 3.415071 1.401119 2.144158 7 H 3.404315 3.883357 4.283949 2.147897 2.438759 8 C 2.863982 2.699987 3.942858 2.435285 3.403992 9 H 2.643358 2.083543 3.679342 2.737475 3.815403 10 H 3.946766 3.732830 5.024852 3.415895 4.290274 11 C 2.072180 1.995998 2.668722 2.681990 3.499754 12 H 2.299208 1.854096 2.655417 3.326703 4.163092 13 H 2.009699 2.447933 2.351095 2.416758 2.939561 14 C 2.915417 2.676076 3.785753 3.056842 3.980496 15 H 3.483681 3.489392 4.375560 3.200229 3.969319 16 H 3.652544 3.113066 4.516817 3.947284 4.944549 6 7 8 9 10 6 C 0.000000 7 H 1.088939 0.000000 8 C 1.392397 2.151194 0.000000 9 H 2.166993 3.108613 1.081189 0.000000 10 H 2.154474 2.482930 1.083195 1.818191 0.000000 11 C 2.955948 3.861247 2.732848 2.535059 3.591799 12 H 3.759509 4.757101 3.394432 2.856408 4.262476 13 H 2.995463 3.751838 3.242095 3.285498 4.139192 14 C 2.644850 3.424659 1.926752 1.951721 2.477359 15 H 2.489984 2.950296 1.985739 2.513652 2.241049 16 H 3.427456 4.211374 2.339711 2.042590 2.605157 11 12 13 14 15 11 C 0.000000 12 H 1.083242 0.000000 13 H 1.072332 1.845076 0.000000 14 C 1.390810 2.140597 2.168899 0.000000 15 H 2.173021 3.110540 2.560356 1.076504 0.000000 16 H 2.146919 2.463399 3.108024 1.086818 1.822967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184950 -0.944206 0.449487 2 1 0 0.480862 -1.074463 1.267832 3 1 0 1.856685 -1.786287 0.353326 4 6 0 1.447109 0.246179 -0.206548 5 1 0 2.329552 0.319064 -0.844605 6 6 0 0.541857 1.315595 -0.205475 7 1 0 0.749108 2.176405 -0.839384 8 6 0 -0.664206 1.242492 0.486506 9 1 0 -0.805332 0.563981 1.316372 10 1 0 -1.360590 2.071905 0.465682 11 6 0 -0.691471 -1.368294 -0.320659 12 1 0 -0.772772 -2.149650 0.425187 13 1 0 0.032380 -1.497013 -1.101279 14 6 0 -1.562528 -0.285250 -0.269400 15 1 0 -1.632115 0.447903 -1.054578 16 1 0 -2.412039 -0.310943 0.407981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5676501 4.0710598 2.4942981 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7327902357 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998106 0.005487 -0.004635 0.061095 Ang= 7.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.142493425813 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0068 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=4.04D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.82D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.54D-03 Max=9.17D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.56D-03 Max=2.57D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.97D-04 Max=4.98D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=7.77D-05 Max=4.66D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.23D-05 Max=6.54D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 28 RMS=4.19D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.84D-08 Max=2.16D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=4.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.81 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. Calling FoFJK, ICntrl= 100127 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 0.005306310 -0.000470912 -0.008022327 2 1 0.002151772 0.002569468 -0.020732244 3 1 -0.000416111 0.000321703 0.002466641 4 6 0.000261931 0.001164902 -0.005953698 5 1 -0.000200296 -0.000120390 -0.000511790 6 6 0.002486270 0.002391734 -0.008080938 7 1 0.000346489 -0.000218643 -0.000237195 8 6 -0.002469545 -0.000841544 -0.008129071 9 1 0.007924689 -0.003250504 -0.025614497 10 1 0.000096192 0.000183011 0.000730708 11 6 0.000031361 -0.000386601 -0.000158858 12 1 -0.003173742 -0.003339303 0.011654454 13 1 -0.006096970 -0.001123966 0.025703556 14 6 -0.001077386 0.003950766 0.006244829 15 1 -0.004122347 0.000075166 0.026730971 16 1 -0.001048616 -0.000904887 0.003909461 ------------------------------------------------------------------- Cartesian Forces: Max 0.026730971 RMS 0.008060390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021809269 RMS 0.004304460 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13841 0.00228 0.00573 0.00971 0.01067 Eigenvalues --- 0.01433 0.01636 0.01713 0.01987 0.02255 Eigenvalues --- 0.02458 0.02741 0.02892 0.03309 0.03974 Eigenvalues --- 0.04282 0.04624 0.04917 0.05672 0.05914 Eigenvalues --- 0.06531 0.06797 0.07862 0.09718 0.10213 Eigenvalues --- 0.10963 0.11186 0.13846 0.21038 0.21464 Eigenvalues --- 0.23168 0.24648 0.25895 0.26438 0.26967 Eigenvalues --- 0.27184 0.27929 0.28077 0.41020 0.53761 Eigenvalues --- 0.54515 0.64689 Eigenvectors required to have negative eigenvalues: A18 A20 D38 A27 A32 1 0.24005 -0.23982 0.23931 0.22764 -0.22486 D33 R16 R4 A3 A25 1 0.21896 0.20705 -0.20567 0.20223 -0.20103 RFO step: Lambda0=2.225238995D-04 Lambda=-2.63847565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.02534781 RMS(Int)= 0.00039192 Iteration 2 RMS(Cart)= 0.00036743 RMS(Int)= 0.00014380 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 0.00124 0.00000 -0.00385 -0.00367 2.05118 R2 2.04368 0.00014 0.00000 0.00018 0.00018 2.04387 R3 2.61584 0.00149 0.00000 -0.00664 -0.00662 2.60922 R4 3.79778 0.02070 0.00000 0.14547 0.14541 3.94319 R5 3.50373 0.01394 0.00000 0.12111 0.12131 3.62504 R6 2.06243 0.00003 0.00000 -0.00008 -0.00008 2.06235 R7 2.64773 0.00053 0.00000 0.00642 0.00634 2.65407 R8 2.05780 -0.00006 0.00000 -0.00006 -0.00006 2.05774 R9 2.63125 0.00170 0.00000 -0.00613 -0.00624 2.62501 R10 2.04315 0.00184 0.00000 0.00090 0.00084 2.04399 R11 2.04694 0.00025 0.00000 0.00021 0.00021 2.04715 R12 3.75250 0.02181 0.00000 0.15214 0.15212 3.90462 R13 3.68822 0.01935 0.00000 0.14244 0.14247 3.83069 R14 2.04703 -0.00021 0.00000 -0.00087 -0.00113 2.04591 R15 2.02641 0.00153 0.00000 0.00102 0.00100 2.02741 R16 2.62825 0.00087 0.00000 -0.00647 -0.00639 2.62186 R17 2.03430 0.00220 0.00000 0.00107 0.00109 2.03539 R18 2.05379 0.00031 0.00000 -0.00056 -0.00056 2.05322 A1 1.95609 -0.00055 0.00000 0.00274 0.00274 1.95883 A2 2.19237 0.00034 0.00000 -0.00864 -0.00877 2.18360 A3 1.74815 0.00061 0.00000 0.02596 0.02612 1.77427 A4 2.10578 -0.00047 0.00000 0.00182 0.00180 2.10758 A5 1.64429 -0.00297 0.00000 -0.02718 -0.02710 1.61719 A6 1.55025 0.00452 0.00000 0.01458 0.01451 1.56476 A7 1.73680 -0.00222 0.00000 -0.04114 -0.04089 1.69591 A8 2.08017 -0.00022 0.00000 0.00277 0.00282 2.08299 A9 2.13370 -0.00010 0.00000 -0.00341 -0.00357 2.13013 A10 2.06221 0.00012 0.00000 -0.00052 -0.00045 2.06176 A11 2.07139 0.00043 0.00000 -0.00098 -0.00088 2.07051 A12 2.11758 -0.00067 0.00000 -0.00256 -0.00289 2.11468 A13 2.08939 0.00004 0.00000 0.00190 0.00200 2.09139 A14 2.12640 -0.00079 0.00000 -0.00410 -0.00445 2.12195 A15 2.10262 -0.00043 0.00000 -0.00045 -0.00045 2.10217 A16 1.62835 0.00328 0.00000 0.00169 0.00179 1.63014 A17 1.99475 -0.00017 0.00000 -0.00402 -0.00399 1.99076 A18 1.85557 0.00083 0.00000 0.03260 0.03258 1.88814 A19 1.54890 -0.00050 0.00000 -0.01123 -0.01124 1.53766 A20 1.26618 -0.00092 0.00000 -0.03341 -0.03344 1.23274 A21 2.05478 -0.00040 0.00000 -0.00571 -0.00600 2.04878 A22 2.08210 0.00042 0.00000 0.00521 0.00509 2.08719 A23 2.14488 -0.00006 0.00000 -0.00132 -0.00148 2.14340 A24 1.41404 0.00294 0.00000 0.01315 0.01283 1.42687 A25 1.36166 -0.00250 0.00000 -0.03572 -0.03584 1.32581 A26 1.69693 0.00056 0.00000 0.00168 0.00182 1.69874 A27 1.89796 0.00211 0.00000 0.03927 0.03932 1.93728 A28 1.37671 0.00076 0.00000 -0.00562 -0.00567 1.37104 A29 2.14593 -0.00072 0.00000 -0.00792 -0.00841 2.13752 A30 2.08760 -0.00032 0.00000 0.00060 0.00043 2.08803 A31 2.00443 -0.00006 0.00000 -0.00430 -0.00442 2.00001 A32 1.23974 -0.00202 0.00000 -0.03773 -0.03777 1.20197 D1 -1.42357 0.00042 0.00000 0.00539 0.00552 -1.41805 D2 1.97472 0.00348 0.00000 0.02265 0.02272 1.99744 D3 0.30103 -0.00274 0.00000 -0.01264 -0.01236 0.28867 D4 2.89089 -0.00322 0.00000 -0.02656 -0.02646 2.86443 D5 -0.38094 -0.00496 0.00000 -0.03711 -0.03702 -0.41796 D6 0.02631 0.00008 0.00000 -0.00787 -0.00784 0.01847 D7 3.03767 -0.00166 0.00000 -0.01842 -0.01840 3.01927 D8 -1.61775 0.00087 0.00000 0.01505 0.01502 -1.60273 D9 1.39361 -0.00088 0.00000 0.00450 0.00446 1.39807 D10 0.24577 0.00176 0.00000 0.00698 0.00741 0.25318 D11 2.22378 0.00062 0.00000 0.00771 0.00772 2.23150 D12 -1.95365 0.00042 0.00000 0.01007 0.00987 -1.94378 D13 -0.87105 0.00129 0.00000 0.00352 0.00371 -0.86734 D14 -3.01092 0.00212 0.00000 0.01332 0.01334 -2.99758 D15 0.02492 -0.00004 0.00000 -0.00441 -0.00436 0.02056 D16 0.00172 0.00037 0.00000 0.00311 0.00313 0.00486 D17 3.03756 -0.00179 0.00000 -0.01462 -0.01456 3.02300 D18 0.40040 0.00562 0.00000 0.04896 0.04894 0.44934 D19 -3.12543 0.00128 0.00000 0.02148 0.02147 -3.10396 D20 -1.54618 0.00260 0.00000 0.00940 0.00943 -1.53674 D21 -2.84803 0.00346 0.00000 0.03088 0.03086 -2.81716 D22 -0.09067 -0.00089 0.00000 0.00339 0.00339 -0.08728 D23 1.48858 0.00044 0.00000 -0.00869 -0.00864 1.47994 D24 -1.71105 -0.00466 0.00000 -0.02735 -0.02726 -1.73832 D25 1.79288 -0.00052 0.00000 -0.00217 -0.00215 1.79073 D26 0.11478 -0.00029 0.00000 -0.00371 -0.00354 0.11125 D27 1.96308 0.00022 0.00000 0.00331 0.00334 1.96642 D28 -0.21103 -0.00045 0.00000 -0.00180 -0.00190 -0.21293 D29 -2.21783 -0.00021 0.00000 0.00227 0.00231 -2.21552 D30 2.02636 -0.00021 0.00000 0.00625 0.00646 2.03283 D31 -0.21579 -0.00060 0.00000 -0.00255 -0.00268 -0.21846 D32 -2.18233 -0.00059 0.00000 0.00640 0.00641 -2.17592 D33 1.58987 0.00293 0.00000 0.04838 0.04825 1.63813 D34 -1.60740 0.00231 0.00000 0.01287 0.01281 -1.59459 D35 -1.34572 -0.00131 0.00000 -0.02421 -0.02379 -1.36951 D36 1.85371 -0.00069 0.00000 0.01245 0.01267 1.86637 D37 1.24366 -0.00110 0.00000 -0.00635 -0.00639 1.23726 D38 -2.98143 0.00171 0.00000 0.04168 0.04162 -2.93982 D39 -0.17500 -0.00227 0.00000 -0.00085 -0.00089 -0.17589 D40 -1.95664 -0.00176 0.00000 -0.04392 -0.04398 -2.00062 D41 0.10145 0.00105 0.00000 0.00412 0.00403 0.10549 D42 2.90789 -0.00293 0.00000 -0.03841 -0.03847 2.86941 D43 0.11787 -0.00021 0.00000 -0.00308 -0.00287 0.11500 D44 -1.84088 -0.00227 0.00000 -0.03328 -0.03326 -1.87414 D45 1.62131 0.00157 0.00000 0.00649 0.00638 1.62768 Item Value Threshold Converged? Maximum Force 0.021809 0.000450 NO RMS Force 0.004304 0.000300 NO Maximum Displacement 0.118657 0.001800 NO RMS Displacement 0.025398 0.001200 NO Predicted change in Energy=-1.118636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492893 -0.260993 -0.783835 2 1 0 -1.077523 -1.247000 -0.966685 3 1 0 -2.569631 -0.245374 -0.884725 4 6 0 -0.768629 0.914343 -0.762246 5 1 0 -1.294663 1.868090 -0.830798 6 6 0 0.608798 0.936000 -0.488807 7 1 0 1.098375 1.898867 -0.351266 8 6 0 1.312722 -0.237432 -0.249776 9 1 0 0.980991 -1.187655 -0.645959 10 1 0 2.367678 -0.204694 -0.005755 11 6 0 -0.953524 -1.060274 1.084163 12 1 0 -1.429223 -1.980828 0.770451 13 1 0 -1.590422 -0.224384 1.300209 14 6 0 0.417519 -1.035046 1.295278 15 1 0 0.913265 -0.209209 1.777284 16 1 0 0.976738 -1.966545 1.305691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085439 0.000000 3 H 1.081568 1.798989 0.000000 4 C 1.380738 2.192855 2.145589 0.000000 5 H 2.138806 3.125604 2.468841 1.091350 0.000000 6 C 2.436583 2.799560 3.413913 1.404472 2.146838 7 H 3.400997 3.874243 4.282128 2.150325 2.440806 8 C 2.856089 2.691924 3.933940 2.433358 3.401363 9 H 2.645338 2.084195 3.681280 2.737350 3.814491 10 H 3.938602 3.725480 5.015104 3.414812 4.288342 11 C 2.102186 2.063061 2.674394 2.709709 3.515504 12 H 2.318986 1.918291 2.655549 3.341790 4.170884 13 H 2.086646 2.539217 2.394416 2.495148 3.001185 14 C 2.927719 2.719660 3.781409 3.072534 3.984967 15 H 3.514485 3.545365 4.383853 3.246590 3.999026 16 H 3.657062 3.146653 4.509666 3.952490 4.942497 6 7 8 9 10 6 C 0.000000 7 H 1.088906 0.000000 8 C 1.389096 2.149424 0.000000 9 H 2.161743 3.102780 1.081632 0.000000 10 H 2.151321 2.481024 1.083306 1.816308 0.000000 11 C 2.983320 3.876502 2.755419 2.598442 3.598656 12 H 3.774539 4.764351 3.405665 2.905938 4.263052 13 H 3.063273 3.803314 3.291029 3.365655 4.168032 14 C 2.665440 3.432567 1.955701 2.027114 2.487025 15 H 2.557220 3.001496 2.066236 2.614201 2.300992 16 H 3.432254 4.207340 2.349934 2.101339 2.599755 11 12 13 14 15 11 C 0.000000 12 H 1.082647 0.000000 13 H 1.072860 1.841664 0.000000 14 C 1.387431 2.140187 2.165416 0.000000 15 H 2.165555 3.104770 2.548781 1.077080 0.000000 16 H 2.143901 2.464819 3.102494 1.086520 1.820620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094972 -1.045141 0.454686 2 1 0 0.419552 -1.077369 1.303772 3 1 0 1.662187 -1.959842 0.348020 4 6 0 1.468955 0.100272 -0.219556 5 1 0 2.337459 0.072772 -0.879851 6 6 0 0.675672 1.259253 -0.216797 7 1 0 0.952187 2.082378 -0.873853 8 6 0 -0.518633 1.311176 0.490682 9 1 0 -0.692747 0.684461 1.354882 10 1 0 -1.138638 2.198865 0.456696 11 6 0 -0.846079 -1.305094 -0.309467 12 1 0 -0.989388 -2.061571 0.451671 13 1 0 -0.182599 -1.539387 -1.119361 14 6 0 -1.594046 -0.137422 -0.264179 15 1 0 -1.626451 0.560686 -1.083749 16 1 0 -2.426606 -0.059260 0.429550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381355 4.0046430 2.4744109 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2829229332 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998699 0.004940 -0.005027 0.050513 Ang= 5.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.131228331753 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.59D-01 Max=4.18D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.74D-02 Max=2.43D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.65D-03 Max=9.18D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.38D-03 Max=2.14D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.46D-04 Max=4.66D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=7.50D-05 Max=4.51D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.28D-05 Max=7.40D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.27D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 27 RMS=4.06D-07 Max=2.82D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.54D-08 Max=1.97D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=6.99D-09 Max=3.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.83 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. Calling FoFJK, ICntrl= 100127 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 0.003803640 -0.000606201 -0.006553773 2 1 0.001918774 0.002300661 -0.015567176 3 1 -0.000277735 0.000243082 0.002071210 4 6 -0.000281802 0.000655872 -0.003624769 5 1 -0.000072632 -0.000045555 -0.000352230 6 6 0.002196035 0.001328151 -0.005364593 7 1 0.000205272 -0.000104017 -0.000230655 8 6 -0.001840338 -0.000917667 -0.006597311 9 1 0.005985972 -0.002394596 -0.018698339 10 1 -0.000047398 0.000009106 0.000908548 11 6 0.000853427 0.000467355 -0.002354336 12 1 -0.002856514 -0.002698092 0.009695361 13 1 -0.004562487 -0.001228663 0.019527484 14 6 -0.001356981 0.003453678 0.005053114 15 1 -0.003182755 0.000004951 0.019589119 16 1 -0.000484476 -0.000468065 0.002498344 ------------------------------------------------------------------- Cartesian Forces: Max 0.019589119 RMS 0.006058726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015696272 RMS 0.003125967 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13384 0.00261 0.00547 0.00944 0.01057 Eigenvalues --- 0.01367 0.01634 0.01717 0.01903 0.02230 Eigenvalues --- 0.02451 0.02581 0.02834 0.03011 0.03864 Eigenvalues --- 0.04098 0.04403 0.04862 0.05465 0.05717 Eigenvalues --- 0.06505 0.06757 0.07811 0.09711 0.09985 Eigenvalues --- 0.10907 0.11153 0.13777 0.21106 0.21764 Eigenvalues --- 0.23239 0.24852 0.26041 0.26451 0.26974 Eigenvalues --- 0.27237 0.27915 0.28044 0.40730 0.54579 Eigenvalues --- 0.55340 0.64867 Eigenvectors required to have negative eigenvalues: D38 A18 A20 A27 A32 1 -0.24228 -0.23941 0.23926 -0.22653 0.22370 D33 R4 R12 A3 R16 1 -0.21790 0.21688 0.21045 -0.19867 -0.19811 RFO step: Lambda0=1.315196382D-04 Lambda=-1.83265125D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02490607 RMS(Int)= 0.00038762 Iteration 2 RMS(Cart)= 0.00038444 RMS(Int)= 0.00014921 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05118 0.00085 0.00000 -0.00269 -0.00250 2.04868 R2 2.04387 0.00009 0.00000 -0.00006 -0.00006 2.04381 R3 2.60922 0.00084 0.00000 -0.00482 -0.00482 2.60439 R4 3.94319 0.01495 0.00000 0.14293 0.14288 4.08607 R5 3.62504 0.01066 0.00000 0.12907 0.12926 3.75431 R6 2.06235 0.00002 0.00000 -0.00023 -0.00023 2.06212 R7 2.65407 0.00064 0.00000 0.00554 0.00544 2.65951 R8 2.05774 -0.00003 0.00000 0.00007 0.00007 2.05781 R9 2.62501 0.00090 0.00000 -0.00529 -0.00540 2.61961 R10 2.04399 0.00124 0.00000 0.00176 0.00171 2.04570 R11 2.04715 0.00016 0.00000 0.00010 0.00010 2.04725 R12 3.90462 0.01570 0.00000 0.14819 0.14817 4.05279 R13 3.83069 0.01411 0.00000 0.13954 0.13956 3.97025 R14 2.04591 -0.00010 0.00000 -0.00093 -0.00117 2.04473 R15 2.02741 0.00109 0.00000 0.00211 0.00207 2.02949 R16 2.62186 0.00036 0.00000 -0.00541 -0.00531 2.61656 R17 2.03539 0.00150 0.00000 0.00244 0.00246 2.03785 R18 2.05322 0.00018 0.00000 -0.00069 -0.00069 2.05254 A1 1.95883 -0.00027 0.00000 0.00400 0.00406 1.96289 A2 2.18360 0.00000 0.00000 -0.00996 -0.01009 2.17351 A3 1.77427 0.00078 0.00000 0.03052 0.03068 1.80495 A4 2.10758 -0.00020 0.00000 0.00214 0.00209 2.10966 A5 1.61719 -0.00220 0.00000 -0.02843 -0.02835 1.58884 A6 1.56476 0.00280 0.00000 0.00988 0.00981 1.57457 A7 1.69591 -0.00198 0.00000 -0.04588 -0.04561 1.65030 A8 2.08299 -0.00006 0.00000 0.00320 0.00326 2.08625 A9 2.13013 -0.00008 0.00000 -0.00365 -0.00382 2.12631 A10 2.06176 0.00000 0.00000 -0.00061 -0.00053 2.06122 A11 2.07051 0.00016 0.00000 -0.00153 -0.00144 2.06907 A12 2.11468 -0.00040 0.00000 -0.00225 -0.00256 2.11212 A13 2.09139 0.00007 0.00000 0.00195 0.00204 2.09343 A14 2.12195 -0.00054 0.00000 -0.00239 -0.00259 2.11936 A15 2.10217 -0.00021 0.00000 0.00044 0.00044 2.10261 A16 1.63014 0.00184 0.00000 -0.00467 -0.00458 1.62556 A17 1.99076 -0.00020 0.00000 -0.00433 -0.00428 1.98647 A18 1.88814 0.00099 0.00000 0.03211 0.03207 1.92021 A19 1.53766 -0.00051 0.00000 -0.01150 -0.01150 1.52615 A20 1.23274 -0.00106 0.00000 -0.03279 -0.03280 1.19994 A21 2.04878 -0.00046 0.00000 -0.00752 -0.00797 2.04080 A22 2.08719 0.00050 0.00000 0.00695 0.00673 2.09392 A23 2.14340 -0.00012 0.00000 -0.00319 -0.00343 2.13998 A24 1.42687 0.00191 0.00000 0.00810 0.00775 1.43462 A25 1.32581 -0.00203 0.00000 -0.03967 -0.03985 1.28596 A26 1.69874 0.00043 0.00000 0.00163 0.00176 1.70051 A27 1.93728 0.00184 0.00000 0.03815 0.03819 1.97547 A28 1.37104 0.00022 0.00000 -0.01053 -0.01055 1.36048 A29 2.13752 -0.00063 0.00000 -0.00853 -0.00896 2.12856 A30 2.08803 -0.00010 0.00000 0.00228 0.00214 2.09017 A31 2.00001 -0.00018 0.00000 -0.00462 -0.00461 1.99540 A32 1.20197 -0.00177 0.00000 -0.03674 -0.03676 1.16521 D1 -1.41805 0.00040 0.00000 0.00691 0.00701 -1.41104 D2 1.99744 0.00234 0.00000 0.02173 0.02177 2.01921 D3 0.28867 -0.00177 0.00000 -0.01021 -0.00992 0.27875 D4 2.86443 -0.00225 0.00000 -0.02494 -0.02483 2.83959 D5 -0.41796 -0.00344 0.00000 -0.03391 -0.03381 -0.45177 D6 0.01847 -0.00015 0.00000 -0.00899 -0.00896 0.00950 D7 3.01927 -0.00134 0.00000 -0.01795 -0.01795 3.00132 D8 -1.60273 0.00075 0.00000 0.01817 0.01815 -1.58458 D9 1.39807 -0.00045 0.00000 0.00921 0.00917 1.40724 D10 0.25318 0.00125 0.00000 0.00621 0.00658 0.25976 D11 2.23150 0.00054 0.00000 0.00762 0.00754 2.23904 D12 -1.94378 0.00044 0.00000 0.00967 0.00948 -1.93430 D13 -0.86734 0.00075 0.00000 0.00186 0.00212 -0.86522 D14 -2.99758 0.00145 0.00000 0.01092 0.01095 -2.98663 D15 0.02056 -0.00013 0.00000 -0.00602 -0.00594 0.01461 D16 0.00486 0.00027 0.00000 0.00236 0.00239 0.00725 D17 3.02300 -0.00131 0.00000 -0.01458 -0.01450 3.00850 D18 0.44934 0.00402 0.00000 0.04370 0.04370 0.49304 D19 -3.10396 0.00123 0.00000 0.02464 0.02463 -3.07933 D20 -1.53674 0.00171 0.00000 0.00856 0.00860 -1.52814 D21 -2.81716 0.00243 0.00000 0.02631 0.02632 -2.79084 D22 -0.08728 -0.00036 0.00000 0.00725 0.00725 -0.08003 D23 1.47994 0.00012 0.00000 -0.00883 -0.00878 1.47116 D24 -1.73832 -0.00300 0.00000 -0.01976 -0.01973 -1.75804 D25 1.79073 -0.00038 0.00000 -0.00284 -0.00284 1.78789 D26 0.11125 -0.00020 0.00000 -0.00344 -0.00328 0.10797 D27 1.96642 0.00019 0.00000 0.00345 0.00338 1.96980 D28 -0.21293 -0.00033 0.00000 -0.00154 -0.00165 -0.21458 D29 -2.21552 -0.00005 0.00000 0.00333 0.00337 -2.21215 D30 2.03283 -0.00003 0.00000 0.00690 0.00715 2.03998 D31 -0.21846 -0.00043 0.00000 -0.00224 -0.00237 -0.22083 D32 -2.17592 -0.00019 0.00000 0.00859 0.00869 -2.16722 D33 1.63813 0.00250 0.00000 0.05536 0.05521 1.69333 D34 -1.59459 0.00149 0.00000 0.01045 0.01036 -1.58423 D35 -1.36951 -0.00111 0.00000 -0.02931 -0.02879 -1.39831 D36 1.86637 -0.00010 0.00000 0.01660 0.01677 1.88314 D37 1.23726 -0.00077 0.00000 -0.00262 -0.00264 1.23462 D38 -2.93982 0.00164 0.00000 0.04370 0.04365 -2.89617 D39 -0.17589 -0.00125 0.00000 0.00850 0.00845 -0.16744 D40 -2.00062 -0.00185 0.00000 -0.05027 -0.05033 -2.05094 D41 0.10549 0.00055 0.00000 -0.00394 -0.00403 0.10145 D42 2.86941 -0.00233 0.00000 -0.03914 -0.03923 2.83018 D43 0.11500 -0.00014 0.00000 -0.00281 -0.00262 0.11238 D44 -1.87414 -0.00188 0.00000 -0.03214 -0.03215 -1.90629 D45 1.62768 0.00085 0.00000 0.00000 -0.00013 1.62756 Item Value Threshold Converged? Maximum Force 0.015696 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.114855 0.001800 NO RMS Displacement 0.024971 0.001200 NO Predicted change in Energy=-8.008464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485509 -0.261255 -0.797936 2 1 0 -1.064135 -1.235644 -1.017743 3 1 0 -2.564117 -0.250106 -0.876694 4 6 0 -0.765910 0.913916 -0.774597 5 1 0 -1.292484 1.868225 -0.827432 6 6 0 0.615609 0.933067 -0.506876 7 1 0 1.103263 1.895024 -0.356421 8 6 0 1.313893 -0.241069 -0.271364 9 1 0 0.996043 -1.182673 -0.700600 10 1 0 2.364738 -0.212200 -0.009540 11 6 0 -0.958548 -1.059655 1.101685 12 1 0 -1.435063 -1.978732 0.787025 13 1 0 -1.603816 -0.241257 1.360988 14 6 0 0.409779 -1.026317 1.310841 15 1 0 0.888084 -0.211321 1.830376 16 1 0 0.977752 -1.952136 1.311509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084115 0.000000 3 H 1.081537 1.800313 0.000000 4 C 1.378185 2.183727 2.144509 0.000000 5 H 2.138414 3.118071 2.471195 1.091228 0.000000 6 C 2.434301 2.790311 3.412818 1.407352 2.148975 7 H 3.397972 3.864718 4.280414 2.152035 2.441756 8 C 2.848567 2.683519 3.924980 2.431628 3.398754 9 H 2.648884 2.085119 3.684485 2.739642 3.815943 10 H 3.930442 3.717672 5.004698 3.413855 4.286302 11 C 2.126897 2.129342 2.673426 2.729932 3.522143 12 H 2.337600 1.986694 2.651579 3.354674 4.174431 13 H 2.162255 2.634088 2.435052 2.568508 3.055490 14 C 2.936729 2.763792 3.772515 3.081526 3.980990 15 H 3.541816 3.601691 4.387189 3.284469 4.017876 16 H 3.657389 3.179320 4.497774 3.950500 4.931956 6 7 8 9 10 6 C 0.000000 7 H 1.088946 0.000000 8 C 1.386240 2.148137 0.000000 9 H 2.158382 3.098737 1.082538 0.000000 10 H 2.149053 2.480330 1.083356 1.814582 0.000000 11 C 3.006058 3.886807 2.778369 2.661539 3.605167 12 H 3.789197 4.770383 3.420003 2.959226 4.265400 13 H 3.129505 3.852462 3.343292 3.449011 4.198644 14 C 2.680605 3.434372 1.984290 2.100963 2.495607 15 H 2.616603 3.043857 2.144647 2.713119 2.359194 16 H 3.429587 4.195042 2.355043 2.154296 2.587717 11 12 13 14 15 11 C 0.000000 12 H 1.082026 0.000000 13 H 1.073958 1.837588 0.000000 14 C 1.384622 2.141243 2.161805 0.000000 15 H 2.158868 3.099893 2.535900 1.078383 0.000000 16 H 2.142383 2.469305 3.097426 1.086156 1.818708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013882 -1.120754 0.461894 2 1 0 0.380929 -1.070102 1.340592 3 1 0 1.483338 -2.088165 0.345922 4 6 0 1.473358 -0.023659 -0.234280 5 1 0 2.316430 -0.134964 -0.918107 6 6 0 0.781384 1.201813 -0.229081 7 1 0 1.107840 1.986689 -0.909668 8 6 0 -0.389455 1.357912 0.496475 9 1 0 -0.580333 0.779523 1.391416 10 1 0 -0.945740 2.286310 0.448666 11 6 0 -0.969405 -1.240832 -0.296950 12 1 0 -1.162589 -1.973490 0.475495 13 1 0 -0.377287 -1.560933 -1.133799 14 6 0 -1.608034 -0.012813 -0.260880 15 1 0 -1.619295 0.649883 -1.111536 16 1 0 -2.413673 0.155242 0.447949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5083246 3.9494528 2.4600119 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8910016451 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 0.004656 -0.005216 0.042067 Ang= 4.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.123157942575 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0058 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.26D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.65D-02 Max=2.47D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.51D-03 Max=8.90D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.18D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.90D-04 Max=4.18D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=7.15D-05 Max=4.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.29D-05 Max=8.74D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.29D-06 Max=1.96D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 25 RMS=3.82D-07 Max=2.31D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.26D-08 Max=1.82D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=6.38D-09 Max=2.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.79 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. Calling FoFJK, ICntrl= 100127 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 0.002577167 -0.000634553 -0.005080798 2 1 0.001613193 0.001858248 -0.011178736 3 1 -0.000165148 0.000163859 0.001606663 4 6 -0.000456853 0.000423961 -0.002040149 5 1 -0.000016225 -0.000012774 -0.000189605 6 6 0.001649912 0.000701084 -0.003327411 7 1 0.000125368 -0.000041636 -0.000209199 8 6 -0.000974941 -0.000804503 -0.005270143 9 1 0.004228055 -0.001708391 -0.012830215 10 1 -0.000116533 -0.000072246 0.000884139 11 6 0.001075830 0.000987753 -0.003381250 12 1 -0.002377404 -0.002136476 0.007686807 13 1 -0.003264147 -0.001143141 0.014170354 14 6 -0.001481166 0.002561886 0.004302156 15 1 -0.002298447 0.000033565 0.013474965 16 1 -0.000118660 -0.000176633 0.001382423 ------------------------------------------------------------------- Cartesian Forces: Max 0.014170354 RMS 0.004360668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010788732 RMS 0.002174229 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12874 0.00280 0.00554 0.00929 0.01048 Eigenvalues --- 0.01306 0.01638 0.01703 0.01833 0.02189 Eigenvalues --- 0.02370 0.02437 0.02667 0.02889 0.03748 Eigenvalues --- 0.03917 0.04279 0.04853 0.05272 0.05674 Eigenvalues --- 0.06491 0.06743 0.07769 0.09687 0.09888 Eigenvalues --- 0.10864 0.11118 0.13719 0.21107 0.22028 Eigenvalues --- 0.23254 0.24967 0.26158 0.26471 0.26973 Eigenvalues --- 0.27320 0.27903 0.28004 0.40500 0.55285 Eigenvalues --- 0.56012 0.65038 Eigenvectors required to have negative eigenvalues: D38 A18 A20 R4 R12 1 -0.24411 -0.23613 0.23611 0.23013 0.22838 A27 A32 D33 A3 R13 1 -0.22333 0.22045 -0.21766 -0.19521 0.19305 RFO step: Lambda0=8.043572950D-05 Lambda=-1.18016654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.02491383 RMS(Int)= 0.00042109 Iteration 2 RMS(Cart)= 0.00043747 RMS(Int)= 0.00017884 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04868 0.00062 0.00000 -0.00148 -0.00128 2.04740 R2 2.04381 0.00005 0.00000 -0.00015 -0.00015 2.04366 R3 2.60439 0.00050 0.00000 -0.00255 -0.00256 2.60183 R4 4.08607 0.01032 0.00000 0.13878 0.13875 4.22482 R5 3.75431 0.00782 0.00000 0.13947 0.13965 3.89396 R6 2.06212 0.00001 0.00000 -0.00046 -0.00046 2.06166 R7 2.65951 0.00061 0.00000 0.00412 0.00399 2.66350 R8 2.05781 -0.00001 0.00000 0.00017 0.00017 2.05798 R9 2.61961 0.00048 0.00000 -0.00430 -0.00442 2.61519 R10 2.04570 0.00082 0.00000 0.00216 0.00213 2.04783 R11 2.04725 0.00010 0.00000 -0.00017 -0.00017 2.04707 R12 4.05279 0.01079 0.00000 0.14237 0.14236 4.19515 R13 3.97025 0.00982 0.00000 0.13539 0.13539 4.10563 R14 2.04473 -0.00001 0.00000 -0.00069 -0.00094 2.04379 R15 2.02949 0.00079 0.00000 0.00316 0.00311 2.03260 R16 2.61656 0.00013 0.00000 -0.00387 -0.00374 2.61282 R17 2.03785 0.00100 0.00000 0.00318 0.00321 2.04106 R18 2.05254 0.00009 0.00000 -0.00099 -0.00099 2.05155 A1 1.96289 -0.00011 0.00000 0.00489 0.00504 1.96793 A2 2.17351 -0.00013 0.00000 -0.01114 -0.01132 2.16219 A3 1.80495 0.00078 0.00000 0.03815 0.03831 1.84326 A4 2.10966 -0.00006 0.00000 0.00183 0.00173 2.11139 A5 1.58884 -0.00156 0.00000 -0.03016 -0.03007 1.55878 A6 1.57457 0.00162 0.00000 0.00577 0.00571 1.58028 A7 1.65030 -0.00162 0.00000 -0.05342 -0.05312 1.59718 A8 2.08625 0.00001 0.00000 0.00328 0.00335 2.08960 A9 2.12631 -0.00006 0.00000 -0.00423 -0.00441 2.12190 A10 2.06122 -0.00005 0.00000 -0.00007 0.00001 2.06124 A11 2.06907 0.00002 0.00000 -0.00143 -0.00134 2.06773 A12 2.11212 -0.00021 0.00000 -0.00225 -0.00257 2.10955 A13 2.09343 0.00006 0.00000 0.00174 0.00185 2.09528 A14 2.11936 -0.00032 0.00000 -0.00072 -0.00080 2.11856 A15 2.10261 -0.00007 0.00000 0.00136 0.00136 2.10397 A16 1.62556 0.00090 0.00000 -0.01068 -0.01059 1.61496 A17 1.98647 -0.00018 0.00000 -0.00390 -0.00387 1.98261 A18 1.92021 0.00085 0.00000 0.02947 0.02943 1.94963 A19 1.52615 -0.00042 0.00000 -0.01054 -0.01053 1.51563 A20 1.19994 -0.00089 0.00000 -0.02996 -0.02995 1.16999 A21 2.04080 -0.00045 0.00000 -0.00910 -0.00985 2.03096 A22 2.09392 0.00047 0.00000 0.00724 0.00686 2.10078 A23 2.13998 -0.00016 0.00000 -0.00529 -0.00565 2.13432 A24 1.43462 0.00113 0.00000 0.00157 0.00121 1.43583 A25 1.28596 -0.00157 0.00000 -0.04613 -0.04638 1.23959 A26 1.70051 0.00031 0.00000 0.00197 0.00211 1.70262 A27 1.97547 0.00138 0.00000 0.03444 0.03445 2.00992 A28 1.36048 -0.00010 0.00000 -0.01560 -0.01561 1.34488 A29 2.12856 -0.00048 0.00000 -0.00849 -0.00883 2.11973 A30 2.09017 0.00003 0.00000 0.00382 0.00372 2.09389 A31 1.99540 -0.00018 0.00000 -0.00384 -0.00370 1.99170 A32 1.16521 -0.00133 0.00000 -0.03324 -0.03325 1.13197 D1 -1.41104 0.00034 0.00000 0.00806 0.00813 -1.40291 D2 2.01921 0.00150 0.00000 0.02416 0.02419 2.04339 D3 0.27875 -0.00108 0.00000 -0.00733 -0.00702 0.27173 D4 2.83959 -0.00147 0.00000 -0.02538 -0.02525 2.81434 D5 -0.45177 -0.00224 0.00000 -0.03341 -0.03331 -0.48508 D6 0.00950 -0.00022 0.00000 -0.00822 -0.00820 0.00130 D7 3.00132 -0.00099 0.00000 -0.01625 -0.01625 2.98507 D8 -1.58458 0.00063 0.00000 0.02343 0.02341 -1.56117 D9 1.40724 -0.00014 0.00000 0.01541 0.01536 1.42260 D10 0.25976 0.00085 0.00000 0.00461 0.00493 0.26469 D11 2.23904 0.00042 0.00000 0.00629 0.00607 2.24511 D12 -1.93430 0.00037 0.00000 0.00780 0.00756 -1.92674 D13 -0.86522 0.00041 0.00000 0.00111 0.00153 -0.86369 D14 -2.98663 0.00093 0.00000 0.00834 0.00839 -2.97824 D15 0.01461 -0.00016 0.00000 -0.00738 -0.00730 0.00732 D16 0.00725 0.00017 0.00000 0.00071 0.00075 0.00800 D17 3.00850 -0.00092 0.00000 -0.01502 -0.01494 2.99356 D18 0.49304 0.00266 0.00000 0.03746 0.03749 0.53053 D19 -3.07933 0.00106 0.00000 0.02760 0.02761 -3.05173 D20 -1.52814 0.00110 0.00000 0.00915 0.00919 -1.51895 D21 -2.79084 0.00155 0.00000 0.02127 0.02129 -2.76955 D22 -0.08003 -0.00005 0.00000 0.01141 0.01141 -0.06862 D23 1.47116 -0.00001 0.00000 -0.00705 -0.00700 1.46416 D24 -1.75804 -0.00175 0.00000 -0.01093 -0.01092 -1.76896 D25 1.78789 -0.00028 0.00000 -0.00283 -0.00282 1.78507 D26 0.10797 -0.00013 0.00000 -0.00315 -0.00301 0.10495 D27 1.96980 0.00013 0.00000 0.00223 0.00208 1.97188 D28 -0.21458 -0.00023 0.00000 -0.00133 -0.00143 -0.21601 D29 -2.21215 0.00002 0.00000 0.00341 0.00345 -2.20870 D30 2.03998 0.00006 0.00000 0.00714 0.00740 2.04738 D31 -0.22083 -0.00029 0.00000 -0.00191 -0.00203 -0.22286 D32 -2.16722 0.00003 0.00000 0.01023 0.01040 -2.15682 D33 1.69333 0.00201 0.00000 0.06542 0.06520 1.75853 D34 -1.58423 0.00089 0.00000 0.00802 0.00787 -1.57636 D35 -1.39831 -0.00090 0.00000 -0.03649 -0.03585 -1.43416 D36 1.88314 0.00019 0.00000 0.02150 0.02164 1.90478 D37 1.23462 -0.00045 0.00000 0.00383 0.00383 1.23845 D38 -2.89617 0.00134 0.00000 0.04569 0.04566 -2.85051 D39 -0.16744 -0.00052 0.00000 0.02058 0.02053 -0.14691 D40 -2.05094 -0.00165 0.00000 -0.05717 -0.05724 -2.10818 D41 0.10145 0.00014 0.00000 -0.01531 -0.01541 0.08604 D42 2.83018 -0.00172 0.00000 -0.04043 -0.04053 2.78965 D43 0.11238 -0.00008 0.00000 -0.00259 -0.00242 0.10996 D44 -1.90629 -0.00139 0.00000 -0.02970 -0.02975 -1.93604 D45 1.62756 0.00032 0.00000 -0.00761 -0.00771 1.61984 Item Value Threshold Converged? Maximum Force 0.010789 0.000450 NO RMS Force 0.002174 0.000300 NO Maximum Displacement 0.112524 0.001800 NO RMS Displacement 0.025014 0.001200 NO Predicted change in Energy=-5.416072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475985 -0.264823 -0.810566 2 1 0 -1.047347 -1.225000 -1.071655 3 1 0 -2.555973 -0.259702 -0.866695 4 6 0 -0.762321 0.912269 -0.782422 5 1 0 -1.290712 1.866174 -0.815856 6 6 0 0.622988 0.929428 -0.523165 7 1 0 1.108665 1.890312 -0.359390 8 6 0 1.317316 -0.245800 -0.295283 9 1 0 1.012341 -1.179353 -0.753319 10 1 0 2.363404 -0.221759 -0.014953 11 6 0 -0.966609 -1.055194 1.114816 12 1 0 -1.445280 -1.974571 0.806067 13 1 0 -1.618806 -0.256384 1.420533 14 6 0 0.399436 -1.014621 1.324523 15 1 0 0.861117 -0.209521 1.877015 16 1 0 0.977343 -1.933587 1.313572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083439 0.000000 3 H 1.081457 1.802710 0.000000 4 C 1.376828 2.175504 2.144250 0.000000 5 H 2.139043 3.111273 2.474433 1.090986 0.000000 6 C 2.431979 2.780723 3.411427 1.409464 2.150677 7 H 3.395377 3.854981 4.278959 2.153163 2.442530 8 C 2.840494 2.674550 3.915236 2.429674 3.396062 9 H 2.651681 2.084643 3.686662 2.743201 3.818796 10 H 3.921194 3.708953 4.992712 3.412504 4.284096 11 C 2.142719 2.194540 2.661817 2.740831 3.516665 12 H 2.353228 2.060594 2.640558 3.365052 4.172032 13 H 2.235681 2.734187 2.471781 2.636726 3.100699 14 C 2.939049 2.806975 3.755766 3.082499 3.966964 15 H 3.562050 3.656239 4.382575 3.311581 4.023734 16 H 3.649049 3.207924 4.476581 3.939355 4.910879 6 7 8 9 10 6 C 0.000000 7 H 1.089038 0.000000 8 C 1.383900 2.147235 0.000000 9 H 2.156739 3.096337 1.083664 0.000000 10 H 2.147687 2.480696 1.083265 1.813158 0.000000 11 C 3.024653 3.893077 2.803535 2.724259 3.613859 12 H 3.804971 4.776845 3.439994 3.017277 4.272294 13 H 3.195270 3.900708 3.400727 3.535596 4.233180 14 C 2.691329 3.431793 2.014289 2.172607 2.505992 15 H 2.667354 3.077675 2.219980 2.807508 2.415897 16 H 3.419946 4.175914 2.356401 2.200485 2.572256 11 12 13 14 15 11 C 0.000000 12 H 1.081529 0.000000 13 H 1.075603 1.832988 0.000000 14 C 1.382643 2.143194 2.158110 0.000000 15 H 2.153299 3.095448 2.522021 1.080084 0.000000 16 H 2.142435 2.475549 3.092643 1.085632 1.817521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924430 -1.188416 0.471699 2 1 0 0.347331 -1.058969 1.379466 3 1 0 1.290116 -2.198749 0.349020 4 6 0 1.463119 -0.147287 -0.250464 5 1 0 2.270086 -0.340719 -0.958729 6 6 0 0.879838 1.135801 -0.242831 7 1 0 1.251024 1.879039 -0.946975 8 6 0 -0.256716 1.394667 0.503101 9 1 0 -0.460170 0.862390 1.424847 10 1 0 -0.748500 2.357868 0.441001 11 6 0 -1.080735 -1.167032 -0.283349 12 1 0 -1.326332 -1.874804 0.496680 13 1 0 -0.573436 -1.562992 -1.145199 14 6 0 -1.608554 0.110674 -0.259301 15 1 0 -1.601727 0.739864 -1.137171 16 1 0 -2.376678 0.366634 0.463932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4756266 3.9093092 2.4520534 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5644780757 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999106 0.004676 -0.005281 0.041673 Ang= 4.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.117696418348 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0056 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.56D-01 Max=4.27D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.51D-02 Max=2.43D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.96D-03 Max=8.13D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.99D-03 Max=1.36D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.30D-04 Max=3.47D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=6.69D-05 Max=3.96D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.27D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.24D-06 Max=1.78D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=3.52D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.98D-08 Max=1.74D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.79D-09 Max=2.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.69 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. Calling FoFJK, ICntrl= 100127 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 0.001613101 -0.000543920 -0.003464071 2 1 0.001237802 0.001334938 -0.007443190 3 1 -0.000086046 0.000085554 0.001087847 4 6 -0.000471643 0.000309507 -0.001081157 5 1 -0.000001505 -0.000005006 -0.000045357 6 6 0.001055995 0.000326736 -0.001811411 7 1 0.000083762 -0.000011738 -0.000184517 8 6 -0.000154259 -0.000550114 -0.003933184 9 1 0.002684409 -0.001129063 -0.007950388 10 1 -0.000126226 -0.000083925 0.000710623 11 6 0.000976862 0.001160585 -0.003435832 12 1 -0.001803509 -0.001606670 0.005617194 13 1 -0.002152687 -0.000888041 0.009436549 14 6 -0.001439605 0.001517749 0.003592995 15 1 -0.001490970 0.000083893 0.008330585 16 1 0.000074521 -0.000000485 0.000573315 ------------------------------------------------------------------- Cartesian Forces: Max 0.009436549 RMS 0.002901405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006809856 RMS 0.001393726 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12475 0.00284 0.00589 0.00925 0.01040 Eigenvalues --- 0.01265 0.01623 0.01678 0.01789 0.02067 Eigenvalues --- 0.02197 0.02384 0.02551 0.02848 0.03626 Eigenvalues --- 0.03799 0.04249 0.04866 0.05121 0.05691 Eigenvalues --- 0.06484 0.06734 0.07735 0.09655 0.09905 Eigenvalues --- 0.10828 0.11078 0.13678 0.21062 0.22253 Eigenvalues --- 0.23210 0.25024 0.26226 0.26500 0.26967 Eigenvalues --- 0.27413 0.27894 0.27959 0.40304 0.55816 Eigenvalues --- 0.56486 0.65147 Eigenvectors required to have negative eigenvalues: R4 D38 R12 A20 A18 1 0.24622 -0.24478 0.24475 0.23009 -0.22992 D33 A27 A32 R13 A3 1 -0.21816 -0.21781 0.21488 0.21060 -0.19190 RFO step: Lambda0=4.714464776D-05 Lambda=-6.56163531D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.02549973 RMS(Int)= 0.00051411 Iteration 2 RMS(Cart)= 0.00053140 RMS(Int)= 0.00024514 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04740 0.00046 0.00000 -0.00008 0.00015 2.04756 R2 2.04366 0.00003 0.00000 -0.00003 -0.00003 2.04363 R3 2.60183 0.00030 0.00000 0.00002 0.00000 2.60183 R4 4.22482 0.00655 0.00000 0.12997 0.12999 4.35482 R5 3.89396 0.00531 0.00000 0.15390 0.15406 4.04802 R6 2.06166 0.00000 0.00000 -0.00075 -0.00075 2.06091 R7 2.66350 0.00054 0.00000 0.00253 0.00238 2.66588 R8 2.05798 0.00000 0.00000 0.00030 0.00030 2.05828 R9 2.61519 0.00027 0.00000 -0.00351 -0.00365 2.61155 R10 2.04783 0.00051 0.00000 0.00210 0.00209 2.04992 R11 2.04707 0.00006 0.00000 -0.00064 -0.00064 2.04644 R12 4.19515 0.00681 0.00000 0.13374 0.13372 4.32888 R13 4.10563 0.00628 0.00000 0.12956 0.12954 4.23517 R14 2.04379 0.00008 0.00000 -0.00006 -0.00031 2.04348 R15 2.03260 0.00058 0.00000 0.00449 0.00441 2.03700 R16 2.61282 0.00003 0.00000 -0.00221 -0.00206 2.61076 R17 2.04106 0.00063 0.00000 0.00324 0.00328 2.04434 R18 2.05155 0.00003 0.00000 -0.00156 -0.00156 2.04998 A1 1.96793 -0.00002 0.00000 0.00522 0.00546 1.97340 A2 2.16219 -0.00015 0.00000 -0.01278 -0.01312 2.14908 A3 1.84326 0.00066 0.00000 0.04931 0.04949 1.89275 A4 2.11139 0.00000 0.00000 0.00102 0.00084 2.11223 A5 1.55878 -0.00101 0.00000 -0.03138 -0.03129 1.52748 A6 1.58028 0.00084 0.00000 0.00242 0.00239 1.58268 A7 1.59718 -0.00119 0.00000 -0.06422 -0.06387 1.53331 A8 2.08960 0.00003 0.00000 0.00318 0.00325 2.09285 A9 2.12190 -0.00004 0.00000 -0.00517 -0.00536 2.11653 A10 2.06124 -0.00005 0.00000 0.00085 0.00095 2.06219 A11 2.06773 -0.00004 0.00000 -0.00106 -0.00095 2.06678 A12 2.10955 -0.00008 0.00000 -0.00212 -0.00246 2.10710 A13 2.09528 0.00002 0.00000 0.00131 0.00145 2.09673 A14 2.11856 -0.00015 0.00000 0.00099 0.00098 2.11954 A15 2.10397 0.00000 0.00000 0.00244 0.00243 2.10640 A16 1.61496 0.00033 0.00000 -0.01575 -0.01567 1.59929 A17 1.98261 -0.00012 0.00000 -0.00279 -0.00278 1.97983 A18 1.94963 0.00055 0.00000 0.02351 0.02347 1.97310 A19 1.51563 -0.00027 0.00000 -0.00848 -0.00845 1.50718 A20 1.16999 -0.00057 0.00000 -0.02372 -0.02370 1.14629 A21 2.03096 -0.00038 0.00000 -0.01127 -0.01254 2.01841 A22 2.10078 0.00038 0.00000 0.00630 0.00568 2.10646 A23 2.13432 -0.00017 0.00000 -0.00806 -0.00863 2.12569 A24 1.43583 0.00057 0.00000 -0.00785 -0.00821 1.42762 A25 1.23959 -0.00111 0.00000 -0.05449 -0.05485 1.18474 A26 1.70262 0.00022 0.00000 0.00332 0.00348 1.70610 A27 2.00992 0.00084 0.00000 0.02649 0.02648 2.03640 A28 1.34488 -0.00023 0.00000 -0.02086 -0.02087 1.32401 A29 2.11973 -0.00031 0.00000 -0.00766 -0.00791 2.11182 A30 2.09389 0.00009 0.00000 0.00557 0.00551 2.09940 A31 1.99170 -0.00013 0.00000 -0.00189 -0.00167 1.99003 A32 1.13197 -0.00081 0.00000 -0.02583 -0.02582 1.10615 D1 -1.40291 0.00026 0.00000 0.00865 0.00869 -1.39422 D2 2.04339 0.00091 0.00000 0.03136 0.03138 2.07477 D3 0.27173 -0.00060 0.00000 -0.00294 -0.00259 0.26914 D4 2.81434 -0.00089 0.00000 -0.02833 -0.02816 2.78617 D5 -0.48508 -0.00134 0.00000 -0.03670 -0.03656 -0.52164 D6 0.00130 -0.00018 0.00000 -0.00425 -0.00422 -0.00292 D7 2.98507 -0.00064 0.00000 -0.01262 -0.01262 2.97246 D8 -1.56117 0.00049 0.00000 0.03089 0.03085 -1.53031 D9 1.42260 0.00003 0.00000 0.02251 0.02246 1.44506 D10 0.26469 0.00052 0.00000 0.00091 0.00114 0.26583 D11 2.24511 0.00026 0.00000 0.00231 0.00191 2.24702 D12 -1.92674 0.00025 0.00000 0.00318 0.00281 -1.92393 D13 -0.86369 0.00020 0.00000 0.00045 0.00117 -0.86252 D14 -2.97824 0.00053 0.00000 0.00584 0.00591 -2.97232 D15 0.00732 -0.00015 0.00000 -0.00771 -0.00760 -0.00029 D16 0.00800 0.00009 0.00000 -0.00219 -0.00213 0.00588 D17 2.99356 -0.00059 0.00000 -0.01573 -0.01564 2.97791 D18 0.53053 0.00155 0.00000 0.02973 0.02977 0.56030 D19 -3.05173 0.00081 0.00000 0.03077 0.03080 -3.02093 D20 -1.51895 0.00069 0.00000 0.01170 0.01174 -1.50721 D21 -2.76955 0.00085 0.00000 0.01575 0.01580 -2.75375 D22 -0.06862 0.00011 0.00000 0.01680 0.01683 -0.05179 D23 1.46416 0.00000 0.00000 -0.00227 -0.00223 1.46193 D24 -1.76896 -0.00084 0.00000 -0.00013 -0.00011 -1.76908 D25 1.78507 -0.00018 0.00000 -0.00226 -0.00223 1.78285 D26 0.10495 -0.00007 0.00000 -0.00237 -0.00227 0.10269 D27 1.97188 0.00004 0.00000 -0.00126 -0.00147 1.97040 D28 -0.21601 -0.00015 0.00000 -0.00210 -0.00217 -0.21818 D29 -2.20870 0.00003 0.00000 0.00163 0.00165 -2.20705 D30 2.04738 0.00007 0.00000 0.00547 0.00569 2.05307 D31 -0.22286 -0.00018 0.00000 -0.00247 -0.00256 -0.22542 D32 -2.15682 0.00011 0.00000 0.01006 0.01027 -2.14655 D33 1.75853 0.00145 0.00000 0.07833 0.07797 1.83650 D34 -1.57636 0.00045 0.00000 0.00465 0.00440 -1.57197 D35 -1.43416 -0.00067 0.00000 -0.04623 -0.04541 -1.47957 D36 1.90478 0.00029 0.00000 0.02727 0.02734 1.93212 D37 1.23845 -0.00018 0.00000 0.01539 0.01538 1.25382 D38 -2.85051 0.00093 0.00000 0.04850 0.04849 -2.80202 D39 -0.14691 -0.00004 0.00000 0.03746 0.03742 -0.10948 D40 -2.10818 -0.00126 0.00000 -0.06299 -0.06308 -2.17126 D41 0.08604 -0.00016 0.00000 -0.02988 -0.02996 0.05608 D42 2.78965 -0.00112 0.00000 -0.04092 -0.04103 2.74862 D43 0.10996 -0.00005 0.00000 -0.00197 -0.00186 0.10810 D44 -1.93604 -0.00088 0.00000 -0.02492 -0.02502 -1.96106 D45 1.61984 -0.00003 0.00000 -0.01634 -0.01641 1.60343 Item Value Threshold Converged? Maximum Force 0.006810 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.110108 0.001800 NO RMS Displacement 0.025661 0.001200 NO Predicted change in Energy=-3.258823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462759 -0.273006 -0.819188 2 1 0 -1.025433 -1.214983 -1.128121 3 1 0 -2.543655 -0.276204 -0.853432 4 6 0 -0.757408 0.908931 -0.785138 5 1 0 -1.290008 1.860571 -0.795314 6 6 0 0.631380 0.925985 -0.537924 7 1 0 1.114779 1.886022 -0.361865 8 6 0 1.324630 -0.249830 -0.321803 9 1 0 1.030780 -1.176568 -0.802985 10 1 0 2.365296 -0.230895 -0.022821 11 6 0 -0.979538 -1.045871 1.122716 12 1 0 -1.462808 -1.967618 0.829151 13 1 0 -1.635409 -0.268065 1.478800 14 6 0 0.384756 -1.001803 1.335916 15 1 0 0.832727 -0.205410 1.915062 16 1 0 0.972249 -1.913389 1.310169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083520 0.000000 3 H 1.081443 1.806034 0.000000 4 C 1.376827 2.168061 2.144735 0.000000 5 H 2.140692 3.104802 2.478067 1.090589 0.000000 6 C 2.429425 2.770759 3.409641 1.410722 2.152076 7 H 3.393265 3.844983 4.277967 2.153822 2.443671 8 C 2.831512 2.665420 3.904734 2.427403 3.393278 9 H 2.652248 2.082114 3.686432 2.747224 3.822346 10 H 3.910240 3.699616 4.978932 3.410514 4.281614 11 C 2.145184 2.257648 2.635149 2.740530 3.496089 12 H 2.364050 2.142118 2.619198 3.373137 4.162184 13 H 2.304469 2.839852 2.502854 2.698448 3.134004 14 C 2.930688 2.847027 3.727644 3.074787 3.942101 15 H 3.570707 3.705801 4.366867 3.325863 4.015024 16 H 3.626883 3.228585 4.441073 3.917591 4.877872 6 7 8 9 10 6 C 0.000000 7 H 1.089194 0.000000 8 C 1.381971 2.146511 0.000000 9 H 2.156503 3.095336 1.084770 0.000000 10 H 2.147130 2.481951 1.082929 1.812149 0.000000 11 C 3.039901 3.896941 2.833638 2.786895 3.628271 12 H 3.824586 4.786755 3.470634 3.083441 4.289107 13 H 3.260561 3.948629 3.464727 3.624980 4.273393 14 C 2.699716 3.428546 2.048624 2.241158 2.522499 15 H 2.708825 3.104519 2.290744 2.893121 2.470790 16 H 3.404950 4.153497 2.356891 2.238694 2.558950 11 12 13 14 15 11 C 0.000000 12 H 1.081364 0.000000 13 H 1.077936 1.827653 0.000000 14 C 1.381555 2.145485 2.154032 0.000000 15 H 2.149068 3.090965 2.507179 1.081818 0.000000 16 H 2.144108 2.482705 3.087946 1.084805 1.817294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788324 -1.268908 0.484568 2 1 0 0.288487 -1.051071 1.420905 3 1 0 1.015579 -2.318819 0.359814 4 6 0 1.429352 -0.309951 -0.267188 5 1 0 2.181000 -0.605950 -0.999851 6 6 0 1.001424 1.034273 -0.258431 7 1 0 1.433425 1.720519 -0.985608 8 6 0 -0.078889 1.426422 0.509023 9 1 0 -0.307084 0.943783 1.453329 10 1 0 -0.476369 2.430783 0.431536 11 6 0 -1.208491 -1.053108 -0.269074 12 1 0 -1.530964 -1.725840 0.513736 13 1 0 -0.811760 -1.523305 -1.154209 14 6 0 -1.589291 0.274891 -0.258779 15 1 0 -1.548204 0.873271 -1.159103 16 1 0 -2.298695 0.634920 0.478733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4404265 3.8851798 2.4506719 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3079477748 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998426 0.004948 -0.005299 0.055608 Ang= 6.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.114409815938 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.54D-01 Max=4.16D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.28D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.62D-03 Max=6.46D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.73D-03 Max=1.09D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.55D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.98D-05 Max=4.41D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.20D-05 Max=1.06D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=2.16D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=3.08D-07 Max=1.81D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.62D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.23D-09 Max=2.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.53 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. Calling FoFJK, ICntrl= 100127 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 0.000809173 -0.000348187 -0.001770990 2 1 0.000787288 0.000770824 -0.004161744 3 1 -0.000045325 0.000016937 0.000541102 4 6 -0.000378752 0.000255609 -0.000561413 5 1 -0.000002096 -0.000007062 0.000046737 6 6 0.000501802 0.000136710 -0.000723018 7 1 0.000058021 -0.000000071 -0.000149773 8 6 0.000379532 -0.000273318 -0.002484116 9 1 0.001401975 -0.000622596 -0.004010901 10 1 -0.000088219 -0.000049915 0.000444850 11 6 0.000696745 0.000918565 -0.002612647 12 1 -0.001167187 -0.001070977 0.003442341 13 1 -0.001191199 -0.000469981 0.005145214 14 6 -0.001116039 0.000579463 0.002628664 15 1 -0.000770979 0.000090242 0.004157009 16 1 0.000125260 0.000073757 0.000068685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005145214 RMS 0.001621166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003570298 RMS 0.000744510 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12291 0.00280 0.00636 0.00932 0.01033 Eigenvalues --- 0.01249 0.01561 0.01672 0.01754 0.01861 Eigenvalues --- 0.02109 0.02341 0.02561 0.02801 0.03515 Eigenvalues --- 0.03733 0.04304 0.04863 0.05040 0.05715 Eigenvalues --- 0.06491 0.06713 0.07704 0.09628 0.10002 Eigenvalues --- 0.10798 0.11031 0.13656 0.21006 0.22423 Eigenvalues --- 0.23105 0.25043 0.26242 0.26535 0.26964 Eigenvalues --- 0.27498 0.27889 0.27908 0.40120 0.56138 Eigenvalues --- 0.56768 0.65161 Eigenvectors required to have negative eigenvalues: R4 R12 D38 R13 A20 1 0.26547 0.25765 -0.24468 0.22625 0.22133 A18 D33 A27 A32 A3 1 -0.22089 -0.21933 -0.21018 0.20721 -0.18889 RFO step: Lambda0=2.087491312D-05 Lambda=-2.56149965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.02677123 RMS(Int)= 0.00067023 Iteration 2 RMS(Cart)= 0.00065854 RMS(Int)= 0.00035679 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00035679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04756 0.00034 0.00000 0.00168 0.00196 2.04952 R2 2.04363 0.00003 0.00000 0.00037 0.00037 2.04400 R3 2.60183 0.00021 0.00000 0.00283 0.00282 2.60465 R4 4.35482 0.00342 0.00000 0.11056 0.11069 4.46551 R5 4.04802 0.00303 0.00000 0.17286 0.17295 4.22096 R6 2.06091 -0.00001 0.00000 -0.00111 -0.00111 2.05981 R7 2.66588 0.00043 0.00000 0.00107 0.00092 2.66680 R8 2.05828 0.00000 0.00000 0.00050 0.00050 2.05878 R9 2.61155 0.00021 0.00000 -0.00305 -0.00319 2.60835 R10 2.04992 0.00028 0.00000 0.00148 0.00149 2.05141 R11 2.04644 0.00004 0.00000 -0.00124 -0.00124 2.04520 R12 4.32888 0.00357 0.00000 0.12121 0.12117 4.45005 R13 4.23517 0.00336 0.00000 0.12261 0.12255 4.35773 R14 2.04348 0.00015 0.00000 0.00119 0.00096 2.04444 R15 2.03700 0.00044 0.00000 0.00635 0.00618 2.04318 R16 2.61076 0.00004 0.00000 -0.00057 -0.00042 2.61034 R17 2.04434 0.00034 0.00000 0.00251 0.00256 2.04690 R18 2.04998 0.00000 0.00000 -0.00242 -0.00242 2.04756 A1 1.97340 -0.00001 0.00000 0.00457 0.00486 1.97825 A2 2.14908 -0.00012 0.00000 -0.01541 -0.01605 2.13303 A3 1.89275 0.00043 0.00000 0.06285 0.06307 1.95582 A4 2.11223 0.00002 0.00000 -0.00011 -0.00042 2.11181 A5 1.52748 -0.00051 0.00000 -0.02882 -0.02878 1.49870 A6 1.58268 0.00036 0.00000 -0.00119 -0.00115 1.58153 A7 1.53331 -0.00068 0.00000 -0.07707 -0.07665 1.45667 A8 2.09285 0.00001 0.00000 0.00299 0.00305 2.09589 A9 2.11653 -0.00002 0.00000 -0.00641 -0.00661 2.10992 A10 2.06219 -0.00003 0.00000 0.00192 0.00202 2.06421 A11 2.06678 -0.00006 0.00000 -0.00082 -0.00069 2.06609 A12 2.10710 0.00002 0.00000 -0.00115 -0.00149 2.10561 A13 2.09673 -0.00002 0.00000 0.00058 0.00074 2.09748 A14 2.11954 -0.00004 0.00000 0.00303 0.00298 2.12252 A15 2.10640 0.00003 0.00000 0.00349 0.00347 2.10987 A16 1.59929 0.00005 0.00000 -0.01823 -0.01820 1.58109 A17 1.97983 -0.00006 0.00000 -0.00117 -0.00119 1.97863 A18 1.97310 0.00023 0.00000 0.01349 0.01349 1.98659 A19 1.50718 -0.00011 0.00000 -0.00690 -0.00682 1.50035 A20 1.14629 -0.00024 0.00000 -0.01343 -0.01343 1.13285 A21 2.01841 -0.00027 0.00000 -0.01483 -0.01692 2.00149 A22 2.10646 0.00025 0.00000 0.00421 0.00329 2.10974 A23 2.12569 -0.00015 0.00000 -0.01184 -0.01270 2.11299 A24 1.42762 0.00018 0.00000 -0.02229 -0.02260 1.40502 A25 1.18474 -0.00062 0.00000 -0.06199 -0.06257 1.12217 A26 1.70610 0.00015 0.00000 0.00693 0.00707 1.71317 A27 2.03640 0.00034 0.00000 0.01240 0.01239 2.04879 A28 1.32401 -0.00021 0.00000 -0.02671 -0.02672 1.29729 A29 2.11182 -0.00016 0.00000 -0.00563 -0.00578 2.10604 A30 2.09940 0.00010 0.00000 0.00747 0.00745 2.10686 A31 1.99003 -0.00006 0.00000 0.00113 0.00125 1.99129 A32 1.10615 -0.00033 0.00000 -0.01314 -0.01314 1.09301 D1 -1.39422 0.00014 0.00000 0.00793 0.00791 -1.38632 D2 2.07477 0.00048 0.00000 0.04331 0.04326 2.11803 D3 0.26914 -0.00025 0.00000 0.00534 0.00572 0.27486 D4 2.78617 -0.00044 0.00000 -0.03276 -0.03252 2.75365 D5 -0.52164 -0.00068 0.00000 -0.04315 -0.04293 -0.56457 D6 -0.00292 -0.00007 0.00000 0.00483 0.00486 0.00194 D7 2.97246 -0.00031 0.00000 -0.00556 -0.00555 2.96691 D8 -1.53031 0.00031 0.00000 0.03917 0.03912 -1.49119 D9 1.44506 0.00007 0.00000 0.02878 0.02872 1.47377 D10 0.26583 0.00025 0.00000 -0.00844 -0.00846 0.25737 D11 2.24702 0.00011 0.00000 -0.00738 -0.00796 2.23906 D12 -1.92393 0.00012 0.00000 -0.00709 -0.00769 -1.93162 D13 -0.86252 0.00007 0.00000 -0.00236 -0.00108 -0.86360 D14 -2.97232 0.00025 0.00000 0.00464 0.00475 -2.96758 D15 -0.00029 -0.00008 0.00000 -0.00462 -0.00449 -0.00478 D16 0.00588 0.00002 0.00000 -0.00545 -0.00536 0.00052 D17 2.97791 -0.00031 0.00000 -0.01471 -0.01460 2.96332 D18 0.56030 0.00070 0.00000 0.01997 0.02001 0.58031 D19 -3.02093 0.00050 0.00000 0.03412 0.03418 -2.98675 D20 -1.50721 0.00040 0.00000 0.01527 0.01532 -1.49189 D21 -2.75375 0.00035 0.00000 0.01041 0.01046 -2.74329 D22 -0.05179 0.00015 0.00000 0.02457 0.02463 -0.02716 D23 1.46193 0.00005 0.00000 0.00572 0.00577 1.46770 D24 -1.76908 -0.00025 0.00000 0.01247 0.01251 -1.75657 D25 1.78285 -0.00008 0.00000 -0.00174 -0.00169 1.78116 D26 0.10269 -0.00003 0.00000 0.00051 0.00052 0.10320 D27 1.97040 -0.00003 0.00000 -0.00924 -0.00946 1.96094 D28 -0.21818 -0.00009 0.00000 -0.00736 -0.00740 -0.22558 D29 -2.20705 0.00000 0.00000 -0.00467 -0.00466 -2.21170 D30 2.05307 0.00002 0.00000 -0.00162 -0.00152 2.05155 D31 -0.22542 -0.00010 0.00000 -0.00738 -0.00743 -0.23285 D32 -2.14655 0.00009 0.00000 0.00423 0.00433 -2.14222 D33 1.83650 0.00082 0.00000 0.09131 0.09069 1.92720 D34 -1.57197 0.00012 0.00000 -0.00054 -0.00092 -1.57289 D35 -1.47957 -0.00040 0.00000 -0.05777 -0.05674 -1.53631 D36 1.93212 0.00024 0.00000 0.03252 0.03239 1.96451 D37 1.25382 0.00003 0.00000 0.03623 0.03620 1.29002 D38 -2.80202 0.00050 0.00000 0.05510 0.05511 -2.74691 D39 -0.10948 0.00019 0.00000 0.06310 0.06309 -0.04640 D40 -2.17126 -0.00073 0.00000 -0.06159 -0.06169 -2.23295 D41 0.05608 -0.00026 0.00000 -0.04272 -0.04278 0.01331 D42 2.74862 -0.00057 0.00000 -0.03471 -0.03480 2.71382 D43 0.10810 -0.00002 0.00000 0.00059 0.00060 0.10870 D44 -1.96106 -0.00042 0.00000 -0.01643 -0.01655 -1.97761 D45 1.60343 -0.00017 0.00000 -0.02563 -0.02569 1.57774 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.105630 0.001800 NO RMS Displacement 0.027021 0.001200 NO Predicted change in Energy=-1.421086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444751 -0.287359 -0.820709 2 1 0 -0.996928 -1.205906 -1.184018 3 1 0 -2.526162 -0.301925 -0.837305 4 6 0 -0.751379 0.903258 -0.782874 5 1 0 -1.291529 1.849887 -0.767372 6 6 0 0.640478 0.924033 -0.550910 7 1 0 1.120180 1.884388 -0.365101 8 6 0 1.337952 -0.250148 -0.350900 9 1 0 1.054249 -1.172301 -0.848475 10 1 0 2.372341 -0.234641 -0.032918 11 6 0 -0.998857 -1.030538 1.124943 12 1 0 -1.492839 -1.956043 0.860609 13 1 0 -1.651339 -0.271215 1.533233 14 6 0 0.364371 -0.992148 1.344537 15 1 0 0.805657 -0.204175 1.942554 16 1 0 0.958132 -1.897300 1.297928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084559 0.000000 3 H 1.081637 1.809958 0.000000 4 C 1.378319 2.160968 2.145992 0.000000 5 H 2.143394 3.098105 2.481834 1.090004 0.000000 6 C 2.426611 2.760175 3.407727 1.411207 2.153303 7 H 3.391597 3.834409 4.277704 2.154039 2.445272 8 C 2.822329 2.656921 3.894952 2.425336 3.390836 9 H 2.651206 2.078713 3.684701 2.751825 3.826601 10 H 3.897895 3.690578 4.964564 3.408060 4.278858 11 C 2.129953 2.315612 2.591130 2.727742 3.458809 12 H 2.369314 2.233637 2.585880 3.380296 4.144387 13 H 2.363046 2.947093 2.526996 2.748393 3.149812 14 C 2.908254 2.879656 3.686736 3.059957 3.908877 15 H 3.564671 3.745429 4.340299 3.328473 3.995130 16 H 3.585301 3.234246 4.386883 3.885266 4.834030 6 7 8 9 10 6 C 0.000000 7 H 1.089459 0.000000 8 C 1.380281 2.145664 0.000000 9 H 2.157398 3.095375 1.085557 0.000000 10 H 2.147135 2.483654 1.082272 1.811548 0.000000 11 C 3.052253 3.899659 2.871898 2.851266 3.652269 12 H 3.852047 4.804076 3.520115 3.165893 4.324492 13 H 3.320345 3.991443 3.533591 3.715467 4.317889 14 C 2.709373 3.430535 2.091155 2.306011 2.550126 15 H 2.741806 3.128306 2.354864 2.964609 2.521491 16 H 3.388071 4.134379 2.361357 2.267578 2.556477 11 12 13 14 15 11 C 0.000000 12 H 1.081873 0.000000 13 H 1.081206 1.821041 0.000000 14 C 1.381334 2.147675 2.149055 0.000000 15 H 2.146540 3.085892 2.491760 1.083171 0.000000 16 H 2.147325 2.490373 3.083643 1.083524 1.818093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538050 -1.371475 0.500928 2 1 0 0.157198 -1.048238 1.463600 3 1 0 0.546018 -2.446541 0.382159 4 6 0 1.335437 -0.564867 -0.282221 5 1 0 1.986131 -1.006964 -1.036711 6 6 0 1.175350 0.837218 -0.276225 7 1 0 1.707459 1.422351 -1.025491 8 6 0 0.210639 1.431778 0.511816 9 1 0 -0.072117 1.017758 1.474661 10 1 0 -0.012842 2.486353 0.415690 11 6 0 -1.378908 -0.833590 -0.255808 12 1 0 -1.830292 -1.436275 0.521027 13 1 0 -1.139988 -1.371354 -1.162854 14 6 0 -1.517690 0.540754 -0.257526 15 1 0 -1.401341 1.106638 -1.173767 16 1 0 -2.117490 1.037355 0.495901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4092831 3.8714788 2.4543784 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1176902022 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995772 0.005263 -0.005360 0.091551 Ang= 10.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112979834803 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.80D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.14D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.21D-03 Max=3.96D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.17D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.17D-04 Max=1.50D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.72D-05 Max=3.98D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.37D-06 Max=1.08D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=1.97D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.22D-07 Max=1.91D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.41D-08 Max=1.52D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.35D-09 Max=1.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.43 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. Calling FoFJK, ICntrl= 100127 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 0.000047469 -0.000093813 -0.000238958 2 1 0.000255204 0.000160365 -0.001123414 3 1 -0.000043309 -0.000020093 0.000022746 4 6 -0.000108326 0.000244408 -0.000217466 5 1 0.000000700 -0.000004892 0.000041977 6 6 0.000006746 0.000122185 -0.000060219 7 1 0.000025846 -0.000000163 -0.000072740 8 6 0.000398969 -0.000134621 -0.000827243 9 1 0.000402192 -0.000177237 -0.000990289 10 1 -0.000009692 0.000004247 0.000125850 11 6 0.000253809 0.000226479 -0.000996190 12 1 -0.000447648 -0.000476148 0.001076520 13 1 -0.000371313 0.000062929 0.001251921 14 6 -0.000311608 0.000026324 0.001137558 15 1 -0.000164034 0.000019068 0.000985235 16 1 0.000064996 0.000040961 -0.000115288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251921 RMS 0.000466204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935113 RMS 0.000204253 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12361 0.00273 0.00680 0.00939 0.01023 Eigenvalues --- 0.01266 0.01474 0.01639 0.01672 0.01722 Eigenvalues --- 0.02131 0.02338 0.02628 0.02742 0.03395 Eigenvalues --- 0.03725 0.04418 0.04782 0.05072 0.05723 Eigenvalues --- 0.06524 0.06661 0.07673 0.09591 0.10138 Eigenvalues --- 0.10771 0.10981 0.13653 0.20985 0.22475 Eigenvalues --- 0.22985 0.25043 0.26204 0.26563 0.26973 Eigenvalues --- 0.27561 0.27843 0.27893 0.39935 0.56215 Eigenvalues --- 0.56894 0.65068 Eigenvectors required to have negative eigenvalues: R4 R12 D38 R13 D33 1 0.28720 0.26443 -0.24470 0.23778 -0.22110 A20 A18 A27 A32 A3 1 0.21026 -0.20955 -0.20111 0.19815 -0.18662 RFO step: Lambda0=2.372840681D-06 Lambda=-2.34556357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01271415 RMS(Int)= 0.00015721 Iteration 2 RMS(Cart)= 0.00015362 RMS(Int)= 0.00008319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04952 0.00021 0.00000 0.00171 0.00175 2.05127 R2 2.04400 0.00004 0.00000 0.00048 0.00048 2.04448 R3 2.60465 0.00022 0.00000 0.00256 0.00256 2.60721 R4 4.46551 0.00081 0.00000 0.02712 0.02717 4.49268 R5 4.22096 0.00085 0.00000 0.07684 0.07683 4.29779 R6 2.05981 0.00000 0.00000 -0.00061 -0.00061 2.05920 R7 2.66680 0.00022 0.00000 -0.00015 -0.00017 2.66663 R8 2.05878 0.00000 0.00000 0.00037 0.00037 2.05915 R9 2.60835 0.00026 0.00000 -0.00094 -0.00096 2.60740 R10 2.05141 0.00009 0.00000 0.00003 0.00003 2.05144 R11 2.04520 0.00003 0.00000 -0.00065 -0.00065 2.04454 R12 4.45005 0.00094 0.00000 0.04080 0.04079 4.49084 R13 4.35773 0.00094 0.00000 0.04808 0.04806 4.40579 R14 2.04444 0.00020 0.00000 0.00160 0.00159 2.04603 R15 2.04318 0.00033 0.00000 0.00380 0.00376 2.04694 R16 2.61034 0.00022 0.00000 0.00068 0.00070 2.61104 R17 2.04690 0.00009 0.00000 0.00033 0.00035 2.04724 R18 2.04756 0.00001 0.00000 -0.00133 -0.00133 2.04624 A1 1.97825 -0.00002 0.00000 0.00050 0.00049 1.97874 A2 2.13303 -0.00005 0.00000 -0.00744 -0.00760 2.12543 A3 1.95582 0.00010 0.00000 0.02987 0.02989 1.98571 A4 2.11181 0.00003 0.00000 -0.00056 -0.00064 2.11117 A5 1.49870 -0.00007 0.00000 -0.00430 -0.00431 1.49440 A6 1.58153 0.00008 0.00000 -0.00452 -0.00449 1.57704 A7 1.45667 -0.00012 0.00000 -0.03564 -0.03560 1.42107 A8 2.09589 -0.00001 0.00000 0.00097 0.00097 2.09687 A9 2.10992 0.00001 0.00000 -0.00299 -0.00303 2.10690 A10 2.06421 -0.00001 0.00000 0.00119 0.00121 2.06541 A11 2.06609 -0.00006 0.00000 -0.00056 -0.00054 2.06554 A12 2.10561 0.00010 0.00000 0.00105 0.00100 2.10661 A13 2.09748 -0.00005 0.00000 -0.00054 -0.00051 2.09697 A14 2.12252 0.00000 0.00000 0.00252 0.00250 2.12502 A15 2.10987 0.00002 0.00000 0.00129 0.00128 2.11115 A16 1.58109 -0.00003 0.00000 -0.00477 -0.00480 1.57630 A17 1.97863 -0.00001 0.00000 0.00004 0.00002 1.97865 A18 1.98659 0.00001 0.00000 0.00008 0.00008 1.98667 A19 1.50035 0.00001 0.00000 -0.00473 -0.00469 1.49566 A20 1.13285 -0.00001 0.00000 -0.00018 -0.00022 1.13263 A21 2.00149 -0.00010 0.00000 -0.00760 -0.00811 1.99339 A22 2.10974 0.00012 0.00000 0.00053 0.00036 2.11010 A23 2.11299 -0.00009 0.00000 -0.00679 -0.00692 2.10607 A24 1.40502 -0.00004 0.00000 -0.01845 -0.01847 1.38655 A25 1.12217 -0.00012 0.00000 -0.02506 -0.02522 1.09695 A26 1.71317 0.00006 0.00000 0.00731 0.00726 1.72043 A27 2.04879 0.00000 0.00000 -0.00504 -0.00502 2.04377 A28 1.29729 -0.00008 0.00000 -0.01422 -0.01420 1.28309 A29 2.10604 -0.00004 0.00000 -0.00040 -0.00039 2.10564 A30 2.10686 0.00006 0.00000 0.00322 0.00322 2.11007 A31 1.99129 -0.00001 0.00000 0.00188 0.00182 1.99310 A32 1.09301 -0.00001 0.00000 0.00285 0.00282 1.09583 D1 -1.38632 0.00001 0.00000 0.00154 0.00151 -1.38480 D2 2.11803 0.00012 0.00000 0.02324 0.02317 2.14120 D3 0.27486 -0.00003 0.00000 0.01075 0.01081 0.28567 D4 2.75365 -0.00009 0.00000 -0.01390 -0.01385 2.73980 D5 -0.56457 -0.00017 0.00000 -0.01930 -0.01926 -0.58383 D6 0.00194 0.00004 0.00000 0.00936 0.00935 0.01129 D7 2.96691 -0.00003 0.00000 0.00396 0.00395 2.97085 D8 -1.49119 0.00007 0.00000 0.01707 0.01706 -1.47413 D9 1.47377 0.00000 0.00000 0.01168 0.01165 1.48542 D10 0.25737 0.00005 0.00000 -0.01516 -0.01531 0.24206 D11 2.23906 0.00001 0.00000 -0.01346 -0.01354 2.22552 D12 -1.93162 0.00003 0.00000 -0.01354 -0.01366 -1.94528 D13 -0.86360 -0.00001 0.00000 -0.00685 -0.00650 -0.87011 D14 -2.96758 0.00007 0.00000 0.00425 0.00428 -2.96329 D15 -0.00478 0.00001 0.00000 0.00388 0.00391 -0.00087 D16 0.00052 0.00000 0.00000 -0.00106 -0.00104 -0.00052 D17 2.96332 -0.00006 0.00000 -0.00142 -0.00141 2.96190 D18 0.58031 0.00013 0.00000 0.00383 0.00384 0.58415 D19 -2.98675 0.00015 0.00000 0.01464 0.01467 -2.97208 D20 -1.49189 0.00014 0.00000 0.00623 0.00627 -1.48562 D21 -2.74329 0.00006 0.00000 0.00346 0.00346 -2.73983 D22 -0.02716 0.00008 0.00000 0.01428 0.01429 -0.01287 D23 1.46770 0.00007 0.00000 0.00586 0.00589 1.47359 D24 -1.75657 0.00003 0.00000 0.00968 0.00969 -1.74688 D25 1.78116 0.00001 0.00000 -0.00062 -0.00062 1.78054 D26 0.10320 0.00000 0.00000 0.00498 0.00493 0.10814 D27 1.96094 -0.00005 0.00000 -0.01289 -0.01293 1.94801 D28 -0.22558 -0.00004 0.00000 -0.01317 -0.01318 -0.23877 D29 -2.21170 -0.00003 0.00000 -0.01108 -0.01110 -2.22280 D30 2.05155 -0.00004 0.00000 -0.01072 -0.01075 2.04080 D31 -0.23285 -0.00004 0.00000 -0.01291 -0.01289 -0.24574 D32 -2.14222 0.00000 0.00000 -0.00921 -0.00927 -2.15149 D33 1.92720 0.00015 0.00000 0.03962 0.03948 1.96668 D34 -1.57289 -0.00008 0.00000 -0.00236 -0.00242 -1.57530 D35 -1.53631 -0.00011 0.00000 -0.02702 -0.02686 -1.56317 D36 1.96451 0.00008 0.00000 0.01340 0.01329 1.97779 D37 1.29002 0.00010 0.00000 0.03142 0.03142 1.32144 D38 -2.74691 0.00013 0.00000 0.03082 0.03081 -2.71610 D39 -0.04640 0.00016 0.00000 0.04373 0.04374 -0.00265 D40 -2.23295 -0.00014 0.00000 -0.01327 -0.01327 -2.24621 D41 0.01331 -0.00011 0.00000 -0.01387 -0.01388 -0.00058 D42 2.71382 -0.00008 0.00000 -0.00095 -0.00095 2.71287 D43 0.10870 0.00000 0.00000 0.00477 0.00470 0.11340 D44 -1.97761 -0.00005 0.00000 -0.00083 -0.00084 -1.97845 D45 1.57774 -0.00009 0.00000 -0.01332 -0.01335 1.56439 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.042078 0.001800 NO RMS Displacement 0.012774 0.001200 NO Predicted change in Energy=-1.190366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436073 -0.296736 -0.817112 2 1 0 -0.982187 -1.204910 -1.201147 3 1 0 -2.517649 -0.317535 -0.833054 4 6 0 -0.749615 0.899495 -0.780980 5 1 0 -1.294780 1.842707 -0.757398 6 6 0 0.642946 0.924841 -0.554288 7 1 0 1.118898 1.886601 -0.364996 8 6 0 1.346943 -0.246303 -0.363010 9 1 0 1.070182 -1.167853 -0.865625 10 1 0 2.378156 -0.228770 -0.036125 11 6 0 -1.009160 -1.020551 1.124298 12 1 0 -1.515106 -1.946537 0.881734 13 1 0 -1.653169 -0.260779 1.550105 14 6 0 0.354321 -0.994059 1.346378 15 1 0 0.800476 -0.212497 1.949508 16 1 0 0.945394 -1.899245 1.284937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085484 0.000000 3 H 1.081893 1.811234 0.000000 4 C 1.379674 2.158507 2.147049 0.000000 5 H 2.144935 3.095577 2.483501 1.089683 0.000000 6 C 2.425623 2.755962 3.407429 1.411119 2.153721 7 H 3.391054 3.830294 4.278057 2.153779 2.445762 8 C 2.820271 2.654476 3.893723 2.425512 3.390900 9 H 2.653774 2.079944 3.687361 2.755496 3.829913 10 H 3.893958 3.688094 4.961037 3.407455 4.278050 11 C 2.115476 2.332898 2.569241 2.717357 3.438111 12 H 2.369423 2.274292 2.568898 3.383857 4.134448 13 H 2.377424 2.985128 2.535744 2.756194 3.142875 14 C 2.893521 2.884544 3.668218 3.054485 3.897775 15 H 3.558572 3.753584 4.331701 3.330897 3.992656 16 H 3.557812 3.221534 4.356645 3.869628 4.815778 6 7 8 9 10 6 C 0.000000 7 H 1.089653 0.000000 8 C 1.379775 2.145061 0.000000 9 H 2.158433 3.095593 1.085575 0.000000 10 H 2.147153 2.483683 1.081926 1.811283 0.000000 11 C 3.054777 3.898482 2.891845 2.881867 3.667072 12 H 3.868353 4.815107 3.554082 3.216104 4.353238 13 H 3.332613 3.995398 3.558214 3.751690 4.332289 14 C 2.716250 3.436797 2.113396 2.331441 2.567662 15 H 2.754514 3.140785 2.376449 2.985032 2.536154 16 H 3.383739 4.133402 2.368373 2.274955 2.566808 11 12 13 14 15 11 C 0.000000 12 H 1.082713 0.000000 13 H 1.083195 1.818670 0.000000 14 C 1.381703 2.148922 2.146909 0.000000 15 H 2.146789 3.083659 2.486408 1.083355 0.000000 16 H 2.148997 2.493766 3.083409 1.082823 1.818729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385803 -1.409112 0.509343 2 1 0 0.068504 -1.040942 1.479934 3 1 0 0.276077 -2.479817 0.399600 4 6 0 1.263201 -0.700383 -0.285249 5 1 0 1.851515 -1.214871 -1.044589 6 6 0 1.257319 0.710724 -0.284637 7 1 0 1.841660 1.230870 -1.043146 8 6 0 0.373142 1.411131 0.509995 9 1 0 0.058619 1.038979 1.480073 10 1 0 0.255193 2.481175 0.402032 11 6 0 -1.453970 -0.696264 -0.253756 12 1 0 -1.978515 -1.253679 0.512018 13 1 0 -1.288646 -1.248669 -1.170723 14 6 0 -1.458645 0.685431 -0.254439 15 1 0 -1.296464 1.237726 -1.172221 16 1 0 -1.989044 1.240063 0.509475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998088 3.8667271 2.4559427 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0527893125 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998643 0.002360 -0.001921 0.051989 Ang= 5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860413362 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.45D-08 Max=9.82D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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. Calling FoFJK, ICntrl= 100127 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 -0.000047073 -0.000041069 0.000069972 2 1 0.000012113 -0.000016054 -0.000025371 3 1 -0.000012780 -0.000000940 -0.000026404 4 6 0.000052165 0.000073097 -0.000007905 5 1 0.000001164 -0.000000109 -0.000002651 6 6 -0.000058914 0.000050137 -0.000008637 7 1 0.000001676 -0.000000860 -0.000005319 8 6 0.000030021 -0.000056825 0.000000423 9 1 0.000030746 -0.000006212 -0.000053823 10 1 0.000008551 0.000005849 -0.000003060 11 6 -0.000046202 -0.000007243 -0.000086107 12 1 -0.000028891 -0.000044228 0.000034034 13 1 -0.000022929 0.000043537 0.000019726 14 6 0.000086513 0.000018457 0.000056008 15 1 -0.000007691 -0.000008598 0.000043720 16 1 0.000001531 -0.000008939 -0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086513 RMS 0.000036094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104615 RMS 0.000019224 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12501 0.00267 0.00690 0.00936 0.01018 Eigenvalues --- 0.01287 0.01432 0.01576 0.01666 0.01702 Eigenvalues --- 0.02176 0.02341 0.02642 0.02741 0.03328 Eigenvalues --- 0.03746 0.04469 0.04745 0.05091 0.05719 Eigenvalues --- 0.06551 0.06623 0.07657 0.09564 0.10162 Eigenvalues --- 0.10763 0.10967 0.13650 0.21011 0.22412 Eigenvalues --- 0.22955 0.25035 0.26153 0.26566 0.26982 Eigenvalues --- 0.27567 0.27809 0.27892 0.39857 0.56109 Eigenvalues --- 0.56843 0.64951 Eigenvectors required to have negative eigenvalues: R4 R12 D38 R13 D33 1 0.29526 0.26376 -0.24541 0.24052 -0.22309 A20 A18 A27 A32 A3 1 0.20487 -0.20414 -0.19706 0.19428 -0.18707 RFO step: Lambda0=1.488150858D-08 Lambda=-4.81632880D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090597 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05127 0.00003 0.00000 0.00014 0.00014 2.05141 R2 2.04448 0.00001 0.00000 0.00005 0.00005 2.04454 R3 2.60721 0.00008 0.00000 0.00017 0.00017 2.60738 R4 4.49268 0.00000 0.00000 -0.00022 -0.00022 4.49246 R5 4.29779 0.00001 0.00000 0.00208 0.00208 4.29986 R6 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R7 2.66663 -0.00001 0.00000 -0.00002 -0.00002 2.66661 R8 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R9 2.60740 0.00007 0.00000 -0.00002 -0.00002 2.60738 R10 2.05144 0.00001 0.00000 -0.00003 -0.00003 2.05141 R11 2.04454 0.00001 0.00000 -0.00001 -0.00001 2.04454 R12 4.49084 0.00003 0.00000 0.00162 0.00162 4.49246 R13 4.40579 0.00004 0.00000 0.00259 0.00259 4.40838 R14 2.04603 0.00004 0.00000 0.00016 0.00016 2.04619 R15 2.04694 0.00005 0.00000 0.00026 0.00026 2.04720 R16 2.61104 0.00010 0.00000 0.00010 0.00010 2.61114 R17 2.04724 0.00000 0.00000 -0.00005 -0.00005 2.04720 R18 2.04624 0.00001 0.00000 -0.00005 -0.00005 2.04619 A1 1.97874 0.00000 0.00000 -0.00012 -0.00012 1.97862 A2 2.12543 -0.00001 0.00000 -0.00022 -0.00022 2.12521 A3 1.98571 0.00000 0.00000 0.00081 0.00081 1.98652 A4 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A5 1.49440 0.00001 0.00000 0.00081 0.00081 1.49520 A6 1.57704 0.00000 0.00000 -0.00054 -0.00054 1.57651 A7 1.42107 0.00001 0.00000 -0.00112 -0.00112 1.41995 A8 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A9 2.10690 0.00001 0.00000 -0.00006 -0.00006 2.10684 A10 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A11 2.06554 -0.00001 0.00000 -0.00009 -0.00009 2.06545 A12 2.10661 0.00002 0.00000 0.00023 0.00023 2.10684 A13 2.09697 -0.00001 0.00000 -0.00011 -0.00011 2.09686 A14 2.12502 0.00000 0.00000 0.00019 0.00019 2.12521 A15 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A16 1.57630 0.00000 0.00000 0.00021 0.00021 1.57650 A17 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A18 1.98667 0.00001 0.00000 -0.00015 -0.00015 1.98652 A19 1.49566 0.00001 0.00000 -0.00046 -0.00046 1.49521 A20 1.13263 -0.00001 0.00000 0.00011 0.00011 1.13274 A21 1.99339 0.00000 0.00000 -0.00014 -0.00014 1.99325 A22 2.11010 0.00001 0.00000 0.00003 0.00003 2.11013 A23 2.10607 -0.00001 0.00000 -0.00033 -0.00032 2.10574 A24 1.38655 -0.00001 0.00000 -0.00104 -0.00104 1.38551 A25 1.09695 0.00000 0.00000 -0.00059 -0.00059 1.09636 A26 1.72043 0.00000 0.00000 0.00070 0.00070 1.72113 A27 2.04377 0.00000 0.00000 -0.00080 -0.00080 2.04297 A28 1.28309 0.00000 0.00000 -0.00073 -0.00073 1.28235 A29 2.10564 -0.00001 0.00000 0.00010 0.00010 2.10574 A30 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A31 1.99310 0.00000 0.00000 0.00014 0.00014 1.99325 A32 1.09583 0.00000 0.00000 0.00052 0.00052 1.09635 D1 -1.38480 -0.00001 0.00000 -0.00013 -0.00013 -1.38493 D2 2.14120 0.00001 0.00000 0.00093 0.00093 2.14214 D3 0.28567 0.00001 0.00000 0.00116 0.00116 0.28683 D4 2.73980 -0.00001 0.00000 -0.00027 -0.00027 2.73953 D5 -0.58383 -0.00001 0.00000 -0.00042 -0.00042 -0.58425 D6 0.01129 0.00001 0.00000 0.00089 0.00089 0.01219 D7 2.97085 0.00001 0.00000 0.00074 0.00074 2.97159 D8 -1.47413 0.00000 0.00000 0.00027 0.00027 -1.47386 D9 1.48542 0.00000 0.00000 0.00012 0.00012 1.48554 D10 0.24206 0.00000 0.00000 -0.00165 -0.00165 0.24041 D11 2.22552 0.00000 0.00000 -0.00133 -0.00133 2.22419 D12 -1.94528 0.00000 0.00000 -0.00136 -0.00136 -1.94665 D13 -0.87011 0.00000 0.00000 -0.00102 -0.00102 -0.87113 D14 -2.96329 0.00001 0.00000 0.00068 0.00068 -2.96262 D15 -0.00087 0.00001 0.00000 0.00087 0.00087 0.00000 D16 -0.00052 0.00001 0.00000 0.00052 0.00052 0.00000 D17 2.96190 0.00001 0.00000 0.00071 0.00071 2.96261 D18 0.58415 0.00001 0.00000 0.00010 0.00010 0.58425 D19 -2.97208 0.00000 0.00000 0.00048 0.00048 -2.97160 D20 -1.48562 0.00001 0.00000 0.00007 0.00007 -1.48554 D21 -2.73983 0.00001 0.00000 0.00030 0.00030 -2.73953 D22 -0.01287 0.00000 0.00000 0.00068 0.00068 -0.01219 D23 1.47359 0.00001 0.00000 0.00027 0.00027 1.47386 D24 -1.74688 0.00000 0.00000 0.00040 0.00040 -1.74648 D25 1.78054 0.00001 0.00000 0.00005 0.00005 1.78059 D26 0.10814 0.00000 0.00000 0.00069 0.00069 0.10882 D27 1.94801 -0.00001 0.00000 -0.00136 -0.00136 1.94665 D28 -0.23877 0.00000 0.00000 -0.00163 -0.00163 -0.24040 D29 -2.22280 -0.00001 0.00000 -0.00138 -0.00138 -2.22418 D30 2.04080 -0.00001 0.00000 -0.00142 -0.00142 2.03938 D31 -0.24574 0.00000 0.00000 -0.00160 -0.00160 -0.24734 D32 -2.15149 -0.00001 0.00000 -0.00154 -0.00154 -2.15303 D33 1.96668 0.00000 0.00000 0.00124 0.00124 1.96791 D34 -1.57530 -0.00001 0.00000 0.00003 0.00003 -1.57527 D35 -1.56317 -0.00001 0.00000 -0.00076 -0.00076 -1.56393 D36 1.97779 0.00000 0.00000 0.00035 0.00035 1.97815 D37 1.32144 0.00002 0.00000 0.00220 0.00220 1.32364 D38 -2.71610 0.00002 0.00000 0.00181 0.00181 -2.71429 D39 -0.00265 0.00001 0.00000 0.00265 0.00265 0.00000 D40 -2.24621 0.00000 0.00000 0.00097 0.00097 -2.24525 D41 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D42 2.71287 0.00000 0.00000 0.00142 0.00142 2.71429 D43 0.11340 0.00000 0.00000 0.00066 0.00066 0.11406 D44 -1.97845 0.00000 0.00000 0.00030 0.00030 -1.97815 D45 1.56439 0.00001 0.00000 -0.00046 -0.00046 1.56393 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002999 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-2.333757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435842 -0.297261 -0.816751 2 1 0 -0.981576 -1.205304 -1.200856 3 1 0 -2.517430 -0.318306 -0.833428 4 6 0 -0.749678 0.899257 -0.781020 5 1 0 -1.295114 1.842302 -0.757668 6 6 0 0.642853 0.925000 -0.554261 7 1 0 1.118394 1.886919 -0.364654 8 6 0 1.347536 -0.245806 -0.363504 9 1 0 1.071551 -1.167350 -0.866521 10 1 0 2.378591 -0.227796 -0.036160 11 6 0 -1.009606 -1.019951 1.124417 12 1 0 -1.516693 -1.945732 0.883087 13 1 0 -1.652672 -0.259255 1.550342 14 6 0 0.353960 -0.994738 1.346461 15 1 0 0.800902 -0.213886 1.949883 16 1 0 0.944401 -1.900226 1.283857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145000 3.095581 2.483551 1.089669 0.000000 6 C 2.425653 2.755912 3.407511 1.411107 2.153725 7 H 3.391041 3.830268 4.278082 2.153725 2.445705 8 C 2.820509 2.654535 3.894104 2.425653 3.391041 9 H 2.654534 2.080517 3.688191 2.755911 3.830268 10 H 3.894104 3.688192 4.961336 3.407511 4.278082 11 C 2.114732 2.332817 2.568851 2.716912 3.437477 12 H 2.369271 2.275391 2.568349 3.384011 4.134051 13 H 2.377308 2.985711 2.536465 2.755503 3.141862 14 C 2.892983 2.883889 3.668018 3.054735 3.898153 15 H 3.558685 3.753305 4.332327 3.331849 3.993998 16 H 3.556348 3.219643 4.355415 3.869202 4.815575 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.158522 3.095581 1.085558 0.000000 10 H 2.147127 2.483551 1.081921 1.811247 0.000000 11 C 3.054735 3.898154 2.892978 2.883882 3.668014 12 H 3.869200 4.815575 3.556339 3.219629 4.355406 13 H 3.331853 3.994005 3.558684 3.753299 4.332327 14 C 2.716908 3.437472 2.114727 2.332814 2.568846 15 H 2.755500 3.141857 2.377307 2.985713 2.536467 16 H 3.384008 4.134045 2.369266 2.275390 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818771 0.000000 14 C 1.381757 2.149058 2.146876 0.000000 15 H 2.146875 3.083600 2.486305 1.083331 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379654 -1.410252 0.509720 2 1 0 0.064129 -1.040261 1.480280 3 1 0 0.265985 -2.480666 0.400880 4 6 0 1.260233 -0.705539 -0.285085 5 1 0 1.846412 -1.222829 -1.044153 6 6 0 1.260215 0.705568 -0.285083 7 1 0 1.846383 1.222876 -1.044149 8 6 0 0.379618 1.410258 0.509722 9 1 0 0.064100 1.040256 1.480281 10 1 0 0.265923 2.480670 0.400886 11 6 0 -1.456462 -0.690894 -0.254016 12 1 0 -1.983984 -1.246983 0.510794 13 1 0 -1.292802 -1.243169 -1.171519 14 6 0 -1.456476 0.690863 -0.254019 15 1 0 -1.292826 1.243136 -1.171525 16 1 0 -1.984012 1.246944 0.510787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991524 3.8661951 2.4556567 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470072030 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000110 -0.000054 0.002003 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860179681 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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. Calling FoFJK, ICntrl= 100127 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 -0.000000115 -0.000000242 0.000000236 2 1 0.000000033 -0.000000054 -0.000000083 3 1 -0.000000023 0.000000013 -0.000000032 4 6 0.000000274 0.000000237 0.000000018 5 1 0.000000001 -0.000000007 -0.000000018 6 6 -0.000000250 0.000000175 -0.000000082 7 1 0.000000001 0.000000002 -0.000000017 8 6 0.000000023 -0.000000210 0.000000177 9 1 0.000000072 0.000000014 -0.000000160 10 1 0.000000051 0.000000038 -0.000000049 11 6 -0.000000430 0.000000069 -0.000000235 12 1 -0.000000017 -0.000000019 0.000000042 13 1 0.000000026 0.000000005 0.000000066 14 6 0.000000427 0.000000099 -0.000000026 15 1 -0.000000053 -0.000000033 0.000000082 16 1 -0.000000021 -0.000000087 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000430 RMS 0.000000141 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000385 RMS 0.000000063 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12498 0.00267 0.00690 0.00936 0.01018 Eigenvalues --- 0.01288 0.01430 0.01573 0.01667 0.01701 Eigenvalues --- 0.02178 0.02341 0.02641 0.02741 0.03323 Eigenvalues --- 0.03745 0.04469 0.04743 0.05090 0.05717 Eigenvalues --- 0.06551 0.06621 0.07656 0.09562 0.10158 Eigenvalues --- 0.10763 0.10968 0.13648 0.21014 0.22405 Eigenvalues --- 0.22952 0.25034 0.26148 0.26565 0.26982 Eigenvalues --- 0.27565 0.27807 0.27892 0.39857 0.56093 Eigenvalues --- 0.56833 0.64938 Eigenvectors required to have negative eigenvalues: R4 R12 D38 R13 D33 1 0.29538 0.26365 -0.24550 0.24064 -0.22334 A20 A18 A27 A32 A3 1 0.20460 -0.20389 -0.19687 0.19412 -0.18725 RFO step: Lambda0=7.166905958D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000264 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 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 4.49246 0.00000 0.00000 0.00000 0.00000 4.49246 R5 4.29986 0.00000 0.00000 0.00000 0.00000 4.29987 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R12 4.49246 0.00000 0.00000 0.00000 0.00000 4.49246 R13 4.40838 0.00000 0.00000 0.00001 0.00001 4.40839 R14 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R17 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.49520 0.00000 0.00000 0.00000 0.00000 1.49520 A6 1.57651 0.00000 0.00000 0.00000 0.00000 1.57650 A7 1.41995 0.00000 0.00000 0.00000 0.00000 1.41994 A8 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A9 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A12 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A13 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A15 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A16 1.57650 0.00000 0.00000 0.00000 0.00000 1.57650 A17 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A18 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A19 1.49521 0.00000 0.00000 0.00000 0.00000 1.49520 A20 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 A21 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A22 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 1.38551 0.00000 0.00000 0.00000 0.00000 1.38550 A25 1.09636 0.00000 0.00000 0.00000 0.00000 1.09635 A26 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A27 2.04297 0.00000 0.00000 0.00000 0.00000 2.04296 A28 1.28235 0.00000 0.00000 0.00000 0.00000 1.28235 A29 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A30 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A31 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A32 1.09635 0.00000 0.00000 0.00000 0.00000 1.09635 D1 -1.38493 0.00000 0.00000 0.00000 0.00000 -1.38493 D2 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 D3 0.28683 0.00000 0.00000 0.00000 0.00000 0.28684 D4 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D5 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D6 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D7 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D8 -1.47386 0.00000 0.00000 0.00000 0.00000 -1.47386 D9 1.48554 0.00000 0.00000 0.00000 0.00000 1.48554 D10 0.24041 0.00000 0.00000 0.00000 0.00000 0.24041 D11 2.22419 0.00000 0.00000 0.00000 0.00000 2.22419 D12 -1.94665 0.00000 0.00000 0.00000 0.00000 -1.94665 D13 -0.87113 0.00000 0.00000 0.00000 0.00000 -0.87113 D14 -2.96262 0.00000 0.00000 0.00000 0.00000 -2.96261 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D18 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D19 -2.97160 0.00000 0.00000 0.00000 0.00000 -2.97159 D20 -1.48554 0.00000 0.00000 0.00000 0.00000 -1.48554 D21 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D22 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D23 1.47386 0.00000 0.00000 0.00000 0.00000 1.47386 D24 -1.74648 0.00000 0.00000 0.00000 0.00000 -1.74647 D25 1.78059 0.00000 0.00000 0.00000 0.00000 1.78060 D26 0.10882 0.00000 0.00000 0.00000 0.00000 0.10883 D27 1.94665 0.00000 0.00000 0.00000 0.00000 1.94665 D28 -0.24040 0.00000 0.00000 0.00000 0.00000 -0.24041 D29 -2.22418 0.00000 0.00000 0.00000 0.00000 -2.22419 D30 2.03938 0.00000 0.00000 0.00000 0.00000 2.03937 D31 -0.24734 0.00000 0.00000 0.00000 0.00000 -0.24734 D32 -2.15303 0.00000 0.00000 0.00000 0.00000 -2.15304 D33 1.96791 0.00000 0.00000 0.00000 0.00000 1.96792 D34 -1.57527 0.00000 0.00000 0.00000 0.00000 -1.57527 D35 -1.56393 0.00000 0.00000 0.00000 0.00000 -1.56393 D36 1.97815 0.00000 0.00000 0.00000 0.00000 1.97815 D37 1.32364 0.00000 0.00000 0.00000 0.00000 1.32365 D38 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.24525 0.00000 0.00000 0.00000 0.00000 -2.24525 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D43 0.11406 0.00000 0.00000 0.00000 0.00000 0.11406 D44 -1.97815 0.00000 0.00000 0.00000 0.00000 -1.97815 D45 1.56393 0.00000 0.00000 0.00000 0.00000 1.56393 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.091769D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,13) 2.3773 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2754 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,15) 2.3773 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,13) 113.8192 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,13) 85.6688 -DE/DX = 0.0 ! ! A6 A(4,1,13) 90.3271 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.357 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7131 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3418 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7131 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7653 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.9586 -DE/DX = 0.0 ! ! A16 A(6,8,15) 90.3269 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A18 A(9,8,15) 113.8193 -DE/DX = 0.0 ! ! A19 A(10,8,15) 85.669 -DE/DX = 0.0 ! ! A20 A(8,9,14) 64.9013 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A22 A(12,11,14) 120.9015 -DE/DX = 0.0 ! ! A23 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A24 A(2,12,11) 79.3836 -DE/DX = 0.0 ! ! A25 A(1,13,11) 62.8165 -DE/DX = 0.0 ! ! A26 A(9,14,11) 98.6133 -DE/DX = 0.0 ! ! A27 A(9,14,15) 117.0534 -DE/DX = 0.0 ! ! A28 A(9,14,16) 73.4735 -DE/DX = 0.0 ! ! A29 A(11,14,15) 120.65 -DE/DX = 0.0 ! ! A30 A(11,14,16) 120.9015 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! A32 A(8,15,14) 62.8163 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3507 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7354 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 16.4344 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9636 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.475 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6984 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2598 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) -84.4461 -DE/DX = 0.0 ! ! D9 D(13,1,4,6) 85.1153 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) 13.7745 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) 127.4367 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) -111.5346 -DE/DX = 0.0 ! ! D13 D(1,2,12,11) -49.9118 -DE/DX = 0.0 ! ! D14 D(1,4,6,7) -169.7454 -DE/DX = 0.0 ! ! D15 D(1,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 169.7452 -DE/DX = 0.0 ! ! D18 D(4,6,8,9) 33.4751 -DE/DX = 0.0 ! ! D19 D(4,6,8,10) -170.2599 -DE/DX = 0.0 ! ! D20 D(4,6,8,15) -85.1154 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -156.9636 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -0.6985 -DE/DX = 0.0 ! ! D23 D(7,6,8,15) 84.446 -DE/DX = 0.0 ! ! D24 D(6,8,9,14) -100.0657 -DE/DX = 0.0 ! ! D25 D(10,8,9,14) 102.0205 -DE/DX = 0.0 ! ! D26 D(15,8,9,14) 6.2352 -DE/DX = 0.0 ! ! D27 D(6,8,15,14) 111.535 -DE/DX = 0.0 ! ! D28 D(9,8,15,14) -13.774 -DE/DX = 0.0 ! ! D29 D(10,8,15,14) -127.4362 -DE/DX = 0.0 ! ! D30 D(8,9,14,11) 116.8478 -DE/DX = 0.0 ! ! D31 D(8,9,14,15) -14.1715 -DE/DX = 0.0 ! ! D32 D(8,9,14,16) -123.3597 -DE/DX = 0.0 ! ! D33 D(13,11,12,2) 112.7532 -DE/DX = 0.0 ! ! D34 D(14,11,12,2) -90.2564 -DE/DX = 0.0 ! ! D35 D(12,11,13,1) -89.6066 -DE/DX = 0.0 ! ! D36 D(14,11,13,1) 113.3395 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) 75.8393 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -155.5175 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) -128.6433 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 155.5172 -DE/DX = 0.0 ! ! D43 D(9,14,15,8) 6.535 -DE/DX = 0.0 ! ! D44 D(11,14,15,8) -113.3396 -DE/DX = 0.0 ! ! D45 D(16,14,15,8) 89.6067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435842 -0.297261 -0.816751 2 1 0 -0.981576 -1.205304 -1.200856 3 1 0 -2.517430 -0.318306 -0.833428 4 6 0 -0.749678 0.899257 -0.781020 5 1 0 -1.295114 1.842302 -0.757668 6 6 0 0.642853 0.925000 -0.554261 7 1 0 1.118394 1.886919 -0.364654 8 6 0 1.347536 -0.245806 -0.363504 9 1 0 1.071551 -1.167350 -0.866521 10 1 0 2.378591 -0.227796 -0.036160 11 6 0 -1.009606 -1.019951 1.124417 12 1 0 -1.516693 -1.945732 0.883087 13 1 0 -1.652672 -0.259255 1.550342 14 6 0 0.353960 -0.994738 1.346461 15 1 0 0.800902 -0.213886 1.949883 16 1 0 0.944401 -1.900226 1.283857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145000 3.095581 2.483551 1.089669 0.000000 6 C 2.425653 2.755912 3.407511 1.411107 2.153725 7 H 3.391041 3.830268 4.278082 2.153725 2.445705 8 C 2.820509 2.654535 3.894104 2.425653 3.391041 9 H 2.654534 2.080517 3.688191 2.755911 3.830268 10 H 3.894104 3.688192 4.961336 3.407511 4.278082 11 C 2.114732 2.332817 2.568851 2.716912 3.437477 12 H 2.369271 2.275391 2.568349 3.384011 4.134051 13 H 2.377308 2.985711 2.536465 2.755503 3.141862 14 C 2.892983 2.883889 3.668018 3.054735 3.898153 15 H 3.558685 3.753305 4.332327 3.331849 3.993998 16 H 3.556348 3.219643 4.355415 3.869202 4.815575 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.158522 3.095581 1.085558 0.000000 10 H 2.147127 2.483551 1.081921 1.811247 0.000000 11 C 3.054735 3.898154 2.892978 2.883882 3.668014 12 H 3.869200 4.815575 3.556339 3.219629 4.355406 13 H 3.331853 3.994005 3.558684 3.753299 4.332327 14 C 2.716908 3.437472 2.114727 2.332814 2.568846 15 H 2.755500 3.141857 2.377307 2.985713 2.536467 16 H 3.384008 4.134045 2.369266 2.275390 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818771 0.000000 14 C 1.381757 2.149058 2.146876 0.000000 15 H 2.146875 3.083600 2.486305 1.083331 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379654 -1.410252 0.509720 2 1 0 0.064129 -1.040261 1.480280 3 1 0 0.265985 -2.480666 0.400880 4 6 0 1.260233 -0.705539 -0.285085 5 1 0 1.846412 -1.222829 -1.044153 6 6 0 1.260215 0.705568 -0.285083 7 1 0 1.846383 1.222876 -1.044149 8 6 0 0.379618 1.410258 0.509722 9 1 0 0.064100 1.040256 1.480281 10 1 0 0.265923 2.480670 0.400886 11 6 0 -1.456462 -0.690894 -0.254016 12 1 0 -1.983984 -1.246983 0.510794 13 1 0 -1.292802 -1.243169 -1.171519 14 6 0 -1.456476 0.690863 -0.254019 15 1 0 -1.292826 1.243136 -1.171525 16 1 0 -1.984012 1.246944 0.510787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991524 3.8661951 2.4556567 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268442 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268440 9 H 0.149206 10 H 0.134659 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280328 15 H 0.143857 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015425 11 C 0.000977 14 C 0.000978 APT charges: 1 1 C -0.219740 2 H 0.122228 3 H 0.154926 4 C -0.194369 5 H 0.154274 6 C -0.194372 7 H 0.154274 8 C -0.219738 9 H 0.122228 10 H 0.154926 11 C -0.303757 12 H 0.150696 13 H 0.135704 14 C -0.303757 15 H 0.135703 16 H 0.150697 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057415 4 C -0.040095 6 C -0.040098 8 C 0.057417 11 C -0.017357 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470072030D+02 E-N=-2.461440004014D+02 KE=-2.102706733287D+01 Exact polarizability: 62.761 0.000 67.156 -6.715 0.000 33.559 Approx polarizability: 52.478 0.000 60.150 -7.643 0.000 24.972 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.7130 -2.3679 -1.0797 -0.1764 -0.0063 2.7159 Low frequencies --- 4.0253 145.0643 200.5291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133666 4.9021516 3.6312883 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 -- -948.7130 145.0643 200.5291 Red. masses -- 6.8315 2.0454 4.7268 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3176 355.0710 406.8692 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.4474 592.4201 662.0107 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9961 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9458 796.7862 863.1646 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9687 924.2075 927.0330 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9052 26.7724 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6955 973.5345 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0765 0.7640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8447 1092.2933 1092.6739 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1484 111.4560 2.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 2 1 -0.15 -0.31 0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 3 1 0.39 0.05 -0.28 0.25 -0.04 0.15 -0.32 0.03 -0.09 4 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 0.00 5 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 6 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 7 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 8 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 9 1 0.15 -0.31 -0.10 0.33 0.05 0.11 0.32 0.14 0.15 10 1 -0.39 0.05 0.28 0.25 0.04 0.15 0.32 0.03 0.10 11 6 0.03 0.00 0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.13 0.02 -0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 13 1 -0.20 0.04 -0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 0.36 0.08 0.11 0.35 0.01 0.07 16 1 0.13 0.02 0.08 0.30 0.07 0.16 0.26 0.09 0.13 22 23 24 A A A Frequencies -- 1132.4208 1176.4479 1247.8514 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0815 1306.1351 1324.1643 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2352 1388.7118 1443.9834 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6735 15.5371 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9076 1609.7332 2704.6729 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7609 4.6858 IR Inten -- 1.6009 0.1671 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7070 2711.7444 2735.7986 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4452 10.0134 86.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.53 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.16 0.53 0.17 0.16 -0.49 -0.01 -0.01 0.03 10 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0777 2758.4343 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8861 90.7856 28.1740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7498 2771.6704 2774.1351 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0685 24.7702 140.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 3 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 10 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 14 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24748 466.80035 734.93221 X 0.99964 0.00000 -0.02685 Y 0.00000 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86620 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.98 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129065D-45 -45.889190 -105.663765 Total V=0 0.357031D+14 13.552706 31.206259 Vib (Bot) 0.328817D-58 -58.483046 -134.662190 Vib (Bot) 1 0.139975D+01 0.146050 0.336291 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005872 Vib (Bot) 3 0.708850D+00 -0.149445 -0.344111 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657983 Vib (Bot) 5 0.435854D+00 -0.360659 -0.830447 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909599D+01 0.958850 2.207834 Vib (V=0) 1 0.198637D+01 0.298060 0.686308 Vib (V=0) 2 0.161280D+01 0.207581 0.477972 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111706D+01 0.048077 0.110702 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000115 -0.000000242 0.000000236 2 1 0.000000033 -0.000000054 -0.000000083 3 1 -0.000000023 0.000000013 -0.000000032 4 6 0.000000274 0.000000237 0.000000018 5 1 0.000000001 -0.000000007 -0.000000018 6 6 -0.000000250 0.000000175 -0.000000082 7 1 0.000000001 0.000000002 -0.000000017 8 6 0.000000023 -0.000000210 0.000000177 9 1 0.000000072 0.000000014 -0.000000160 10 1 0.000000051 0.000000038 -0.000000049 11 6 -0.000000430 0.000000069 -0.000000235 12 1 -0.000000017 -0.000000019 0.000000042 13 1 0.000000026 0.000000005 0.000000066 14 6 0.000000427 0.000000099 -0.000000026 15 1 -0.000000053 -0.000000033 0.000000082 16 1 -0.000000021 -0.000000087 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000430 RMS 0.000000141 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C6H10|YW14115|12-Dec-2017 |0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.4358420125,-0.2972609892,-0 .8167512837|H,-0.9815761141,-1.205304108,-1.2008557936|H,-2.5174301504 ,-0.3183061711,-0.8334281294|C,-0.7496776814,0.8992569069,-0.781020107 2|H,-1.2951135444,1.8423019162,-0.7576679508|C,0.6428525129,0.92499995 12,-0.5542606095|H,1.1183942893,1.8869191885,-0.3646538223|C,1.3475357 548,-0.2458063875,-0.3635040453|H,1.0715506157,-1.1673498264,-0.866521 4467|H,2.3785912488,-0.2277960561,-0.0361598248|C,-1.0096059368,-1.019 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27,0.00009058,-0.00016734,-0.00014507,-0.00389091,0.00197842,-0.000524 26,0.00000969,-0.00007504,-0.00019784,-0.00224361,-0.01036841,0.010897 43,0.00017474,0.00050193,0.00039816,-0.00059840,-0.00029298,0.00019468 ,0.00746988,-0.00102244,-0.00271767,-0.00028303,0.00053621,0.00142495, 0.00001607,0.00054814,-0.00132989,0.09348841,-0.16713552,-0.01537601,0 .00778528,-0.01977558,-0.00687489,-0.10511068,0.19553952,0.00088466,0. 00649788,-0.00668218,-0.00005141,-0.00010014,0.00088298,-0.00005965,-0 .00002616,0.00025798,-0.00763698,-0.00368150,-0.00150518,0.00001573,-0 .00009465,0.00037000,0.00761117,-0.00476832,0.00118829,-0.00006120,0.0 0007876,0.00048254,0.00329357,0.01596523,-0.01417632,-0.00007298,0.000 71318,-0.00069250,0.00033225,0.00039682,-0.00025372,0.00554382,0.00116 956,0.01305940,-0.00012225,0.00141976,-0.00251871,-0.00046522,-0.00197 486,0.00374029,-0.00970172,-0.01438656,-0.02782847,0.00415105,-0.01303 807,0.00179596,-0.00366063,0.01182964,0.03188033||0.00000011,0.0000002 4,-0.00000024,-0.00000003,0.00000005,0.00000008,0.00000002,-0.00000001 ,0.00000003,-0.00000027,-0.00000024,-0.00000002,0.,0.,0.00000002,0.000 00025,-0.00000018,0.00000008,0.,0.,0.00000002,-0.00000002,0.00000021,- 0.00000018,-0.00000007,-0.00000001,0.00000016,-0.00000005,-0.00000004, 0.00000005,0.00000043,-0.00000007,0.00000023,0.00000002,0.00000002,-0. 00000004,-0.00000003,0.,-0.00000007,-0.00000043,-0.00000010,0.00000003 ,0.00000005,0.00000003,-0.00000008,0.00000002,0.00000009,-0.00000008|| |@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 8 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:31:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4358420125,-0.2972609892,-0.8167512837 H,0,-0.9815761141,-1.205304108,-1.2008557936 H,0,-2.5174301504,-0.3183061711,-0.8334281294 C,0,-0.7496776814,0.8992569069,-0.7810201072 H,0,-1.2951135444,1.8423019162,-0.7576679508 C,0,0.6428525129,0.9249999512,-0.5542606095 H,0,1.1183942893,1.8869191885,-0.3646538223 C,0,1.3475357548,-0.2458063875,-0.3635040453 H,0,1.0715506157,-1.1673498264,-0.8665214467 H,0,2.3785912488,-0.2277960561,-0.0361598248 C,0,-1.0096059368,-1.0199506286,1.1244166208 H,0,-1.5166928581,-1.9457324559,0.8830870957 H,0,-1.6526716602,-0.259254661,1.5503423782 C,0,0.3539604221,-0.9947375603,1.3464605587 H,0,0.8009017192,-0.2138858662,1.9498834193 H,0,0.944401295,-1.9002261324,1.2838568005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.3773 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2754 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.3773 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.3328 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3664 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7654 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 113.8192 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9586 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 85.6688 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 90.3271 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 81.357 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.141 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7131 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3418 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3418 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.7131 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.141 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.7653 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.9586 calculate D2E/DX2 analytically ! ! A16 A(6,8,15) 90.3269 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3664 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 113.8193 calculate D2E/DX2 analytically ! ! A19 A(10,8,15) 85.669 calculate D2E/DX2 analytically ! ! A20 A(8,9,14) 64.9013 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.2046 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 120.9015 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 120.6501 calculate D2E/DX2 analytically ! ! A24 A(2,12,11) 79.3836 calculate D2E/DX2 analytically ! ! A25 A(1,13,11) 62.8165 calculate D2E/DX2 analytically ! ! A26 A(9,14,11) 98.6133 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 117.0534 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 73.4735 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 120.65 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 120.9015 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 114.2046 calculate D2E/DX2 analytically ! ! A32 A(8,15,14) 62.8163 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -79.3507 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 122.7354 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 16.4344 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.9636 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -33.475 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6984 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.2598 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) -84.4461 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,6) 85.1153 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) 13.7745 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) 127.4367 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) -111.5346 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,11) -49.9118 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,7) -169.7454 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 169.7452 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,9) 33.4751 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,10) -170.2599 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,15) -85.1154 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) -156.9636 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) -0.6985 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,15) 84.446 calculate D2E/DX2 analytically ! ! D24 D(6,8,9,14) -100.0657 calculate D2E/DX2 analytically ! ! D25 D(10,8,9,14) 102.0205 calculate D2E/DX2 analytically ! ! D26 D(15,8,9,14) 6.2352 calculate D2E/DX2 analytically ! ! D27 D(6,8,15,14) 111.535 calculate D2E/DX2 analytically ! ! D28 D(9,8,15,14) -13.774 calculate D2E/DX2 analytically ! ! D29 D(10,8,15,14) -127.4362 calculate D2E/DX2 analytically ! ! D30 D(8,9,14,11) 116.8478 calculate D2E/DX2 analytically ! ! D31 D(8,9,14,15) -14.1715 calculate D2E/DX2 analytically ! ! D32 D(8,9,14,16) -123.3597 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,2) 112.7532 calculate D2E/DX2 analytically ! ! D34 D(14,11,12,2) -90.2564 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,1) -89.6066 calculate D2E/DX2 analytically ! ! D36 D(14,11,13,1) 113.3395 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) 75.8393 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -155.5175 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) -128.6433 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 155.5172 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,8) 6.535 calculate D2E/DX2 analytically ! ! D44 D(11,14,15,8) -113.3396 calculate D2E/DX2 analytically ! ! D45 D(16,14,15,8) 89.6067 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435842 -0.297261 -0.816751 2 1 0 -0.981576 -1.205304 -1.200856 3 1 0 -2.517430 -0.318306 -0.833428 4 6 0 -0.749678 0.899257 -0.781020 5 1 0 -1.295114 1.842302 -0.757668 6 6 0 0.642853 0.925000 -0.554261 7 1 0 1.118394 1.886919 -0.364654 8 6 0 1.347536 -0.245806 -0.363504 9 1 0 1.071551 -1.167350 -0.866521 10 1 0 2.378591 -0.227796 -0.036160 11 6 0 -1.009606 -1.019951 1.124417 12 1 0 -1.516693 -1.945732 0.883087 13 1 0 -1.652672 -0.259255 1.550342 14 6 0 0.353960 -0.994738 1.346461 15 1 0 0.800902 -0.213886 1.949883 16 1 0 0.944401 -1.900226 1.283857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145000 3.095581 2.483551 1.089669 0.000000 6 C 2.425653 2.755912 3.407511 1.411107 2.153725 7 H 3.391041 3.830268 4.278082 2.153725 2.445705 8 C 2.820509 2.654535 3.894104 2.425653 3.391041 9 H 2.654534 2.080517 3.688191 2.755911 3.830268 10 H 3.894104 3.688192 4.961336 3.407511 4.278082 11 C 2.114732 2.332817 2.568851 2.716912 3.437477 12 H 2.369271 2.275391 2.568349 3.384011 4.134051 13 H 2.377308 2.985711 2.536465 2.755503 3.141862 14 C 2.892983 2.883889 3.668018 3.054735 3.898153 15 H 3.558685 3.753305 4.332327 3.331849 3.993998 16 H 3.556348 3.219643 4.355415 3.869202 4.815575 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.158522 3.095581 1.085558 0.000000 10 H 2.147127 2.483551 1.081921 1.811247 0.000000 11 C 3.054735 3.898154 2.892978 2.883882 3.668014 12 H 3.869200 4.815575 3.556339 3.219629 4.355406 13 H 3.331853 3.994005 3.558684 3.753299 4.332327 14 C 2.716908 3.437472 2.114727 2.332814 2.568846 15 H 2.755500 3.141857 2.377307 2.985713 2.536467 16 H 3.384008 4.134045 2.369266 2.275390 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818771 0.000000 14 C 1.381757 2.149058 2.146876 0.000000 15 H 2.146875 3.083600 2.486305 1.083331 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379654 -1.410252 0.509720 2 1 0 0.064129 -1.040261 1.480280 3 1 0 0.265985 -2.480666 0.400880 4 6 0 1.260233 -0.705539 -0.285085 5 1 0 1.846412 -1.222829 -1.044153 6 6 0 1.260215 0.705568 -0.285083 7 1 0 1.846383 1.222876 -1.044149 8 6 0 0.379618 1.410258 0.509722 9 1 0 0.064100 1.040256 1.480281 10 1 0 0.265923 2.480670 0.400886 11 6 0 -1.456462 -0.690894 -0.254016 12 1 0 -1.983984 -1.246983 0.510794 13 1 0 -1.292802 -1.243169 -1.171519 14 6 0 -1.456476 0.690863 -0.254019 15 1 0 -1.292826 1.243136 -1.171525 16 1 0 -1.984012 1.246944 0.510787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991524 3.8661951 2.4556567 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470072030 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadienets.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=895192. 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) = 0.112860179681 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268440 9 H 0.149206 10 H 0.134659 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280328 15 H 0.143857 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015425 11 C 0.000977 14 C 0.000978 APT charges: 1 1 C -0.219740 2 H 0.122228 3 H 0.154926 4 C -0.194369 5 H 0.154274 6 C -0.194372 7 H 0.154274 8 C -0.219738 9 H 0.122228 10 H 0.154926 11 C -0.303757 12 H 0.150696 13 H 0.135704 14 C -0.303757 15 H 0.135703 16 H 0.150697 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057415 4 C -0.040095 6 C -0.040098 8 C 0.057417 11 C -0.017357 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470072030D+02 E-N=-2.461440004014D+02 KE=-2.102706733301D+01 Exact polarizability: 62.761 0.000 67.156 -6.715 0.000 33.559 Approx polarizability: 52.478 0.000 60.150 -7.643 0.000 24.972 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 --- -948.7130 -2.3678 -1.0797 -0.1764 -0.0063 2.7159 Low frequencies --- 4.0252 145.0643 200.5291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133665 4.9021518 3.6312883 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 -- -948.7130 145.0643 200.5291 Red. masses -- 6.8315 2.0454 4.7268 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3176 355.0710 406.8692 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.4474 592.4201 662.0107 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9961 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9458 796.7862 863.1646 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9687 924.2075 927.0330 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9052 26.7724 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6955 973.5345 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0765 0.7640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8447 1092.2933 1092.6739 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1484 111.4560 2.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 2 1 -0.15 -0.31 0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 3 1 0.39 0.05 -0.28 0.25 -0.04 0.15 -0.32 0.03 -0.09 4 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 0.00 5 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 6 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 7 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 8 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 9 1 0.15 -0.31 -0.10 0.33 0.05 0.11 0.32 0.14 0.15 10 1 -0.39 0.05 0.28 0.25 0.04 0.15 0.32 0.03 0.10 11 6 0.03 0.00 0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.13 0.02 -0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 13 1 -0.20 0.04 -0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 0.36 0.08 0.11 0.35 0.01 0.07 16 1 0.13 0.02 0.08 0.30 0.07 0.16 0.26 0.09 0.13 22 23 24 A A A Frequencies -- 1132.4208 1176.4479 1247.8514 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0815 1306.1351 1324.1643 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2352 1388.7118 1443.9834 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6735 15.5371 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9076 1609.7332 2704.6729 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7609 4.6858 IR Inten -- 1.6009 0.1671 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7070 2711.7444 2735.7986 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4452 10.0134 86.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.53 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.16 0.53 0.17 0.16 -0.49 -0.01 -0.01 0.03 10 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0777 2758.4343 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8861 90.7856 28.1740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7498 2771.6704 2774.1351 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0685 24.7702 140.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 3 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 10 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 14 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24748 466.80035 734.93221 X 0.99964 0.00000 -0.02685 Y 0.00000 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86620 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.98 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129065D-45 -45.889190 -105.663764 Total V=0 0.357031D+14 13.552706 31.206259 Vib (Bot) 0.328817D-58 -58.483046 -134.662189 Vib (Bot) 1 0.139975D+01 0.146050 0.336291 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005872 Vib (Bot) 3 0.708850D+00 -0.149445 -0.344111 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657983 Vib (Bot) 5 0.435854D+00 -0.360659 -0.830447 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909599D+01 0.958850 2.207834 Vib (V=0) 1 0.198637D+01 0.298060 0.686308 Vib (V=0) 2 0.161280D+01 0.207581 0.477972 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111706D+01 0.048077 0.110702 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000115 -0.000000244 0.000000237 2 1 0.000000033 -0.000000054 -0.000000084 3 1 -0.000000024 0.000000013 -0.000000032 4 6 0.000000276 0.000000238 0.000000018 5 1 0.000000001 -0.000000007 -0.000000018 6 6 -0.000000251 0.000000176 -0.000000083 7 1 0.000000001 0.000000002 -0.000000017 8 6 0.000000023 -0.000000211 0.000000178 9 1 0.000000072 0.000000014 -0.000000160 10 1 0.000000051 0.000000038 -0.000000049 11 6 -0.000000431 0.000000070 -0.000000237 12 1 -0.000000017 -0.000000019 0.000000042 13 1 0.000000026 0.000000006 0.000000067 14 6 0.000000428 0.000000099 -0.000000027 15 1 -0.000000053 -0.000000033 0.000000082 16 1 -0.000000021 -0.000000087 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000431 RMS 0.000000142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000386 RMS 0.000000063 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12498 0.00267 0.00690 0.00936 0.01018 Eigenvalues --- 0.01288 0.01430 0.01573 0.01667 0.01701 Eigenvalues --- 0.02178 0.02341 0.02641 0.02741 0.03323 Eigenvalues --- 0.03745 0.04469 0.04743 0.05090 0.05717 Eigenvalues --- 0.06551 0.06621 0.07656 0.09562 0.10158 Eigenvalues --- 0.10763 0.10968 0.13648 0.21014 0.22405 Eigenvalues --- 0.22952 0.25034 0.26148 0.26565 0.26982 Eigenvalues --- 0.27565 0.27807 0.27892 0.39857 0.56093 Eigenvalues --- 0.56833 0.64938 Eigenvectors required to have negative eigenvalues: R4 R12 D38 R13 D33 1 0.29538 0.26365 -0.24550 0.24064 -0.22334 A20 A18 A27 A32 A3 1 0.20460 -0.20389 -0.19687 0.19412 -0.18725 Angle between quadratic step and forces= 79.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000264 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 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 4.49246 0.00000 0.00000 0.00000 0.00000 4.49246 R5 4.29986 0.00000 0.00000 0.00000 0.00000 4.29987 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R12 4.49246 0.00000 0.00000 0.00000 0.00000 4.49246 R13 4.40838 0.00000 0.00000 0.00001 0.00001 4.40839 R14 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R17 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.49520 0.00000 0.00000 0.00000 0.00000 1.49520 A6 1.57651 0.00000 0.00000 0.00000 0.00000 1.57650 A7 1.41995 0.00000 0.00000 0.00000 0.00000 1.41994 A8 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A9 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A12 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A13 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A15 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A16 1.57650 0.00000 0.00000 0.00000 0.00000 1.57650 A17 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A18 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A19 1.49521 0.00000 0.00000 0.00000 0.00000 1.49520 A20 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 A21 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A22 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 1.38551 0.00000 0.00000 0.00000 0.00000 1.38550 A25 1.09636 0.00000 0.00000 0.00000 0.00000 1.09635 A26 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A27 2.04297 0.00000 0.00000 0.00000 0.00000 2.04296 A28 1.28235 0.00000 0.00000 0.00000 0.00000 1.28235 A29 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A30 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A31 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A32 1.09635 0.00000 0.00000 0.00000 0.00000 1.09635 D1 -1.38493 0.00000 0.00000 0.00000 0.00000 -1.38493 D2 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 D3 0.28683 0.00000 0.00000 0.00000 0.00000 0.28684 D4 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D5 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D6 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D7 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D8 -1.47386 0.00000 0.00000 0.00000 0.00000 -1.47386 D9 1.48554 0.00000 0.00000 0.00000 0.00000 1.48554 D10 0.24041 0.00000 0.00000 0.00000 0.00000 0.24041 D11 2.22419 0.00000 0.00000 0.00000 0.00000 2.22419 D12 -1.94665 0.00000 0.00000 0.00000 0.00000 -1.94665 D13 -0.87113 0.00000 0.00000 0.00000 0.00000 -0.87113 D14 -2.96262 0.00000 0.00000 0.00000 0.00000 -2.96261 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D18 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D19 -2.97160 0.00000 0.00000 0.00000 0.00000 -2.97159 D20 -1.48554 0.00000 0.00000 0.00000 0.00000 -1.48554 D21 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D22 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D23 1.47386 0.00000 0.00000 0.00000 0.00000 1.47386 D24 -1.74648 0.00000 0.00000 0.00000 0.00000 -1.74647 D25 1.78059 0.00000 0.00000 0.00000 0.00000 1.78060 D26 0.10882 0.00000 0.00000 0.00000 0.00000 0.10883 D27 1.94665 0.00000 0.00000 0.00000 0.00000 1.94665 D28 -0.24040 0.00000 0.00000 0.00000 0.00000 -0.24041 D29 -2.22418 0.00000 0.00000 0.00000 0.00000 -2.22419 D30 2.03938 0.00000 0.00000 0.00000 0.00000 2.03937 D31 -0.24734 0.00000 0.00000 0.00000 0.00000 -0.24734 D32 -2.15303 0.00000 0.00000 0.00000 0.00000 -2.15304 D33 1.96791 0.00000 0.00000 0.00000 0.00000 1.96792 D34 -1.57527 0.00000 0.00000 0.00000 0.00000 -1.57527 D35 -1.56393 0.00000 0.00000 0.00000 0.00000 -1.56393 D36 1.97815 0.00000 0.00000 0.00000 0.00000 1.97815 D37 1.32364 0.00000 0.00000 0.00000 0.00000 1.32365 D38 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.24525 0.00000 0.00000 0.00000 0.00000 -2.24525 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D43 0.11406 0.00000 0.00000 0.00000 0.00000 0.11406 D44 -1.97815 0.00000 0.00000 0.00000 0.00000 -1.97815 D45 1.56393 0.00000 0.00000 0.00000 0.00000 1.56393 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.087403D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,13) 2.3773 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2754 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,15) 2.3773 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,13) 113.8192 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,13) 85.6688 -DE/DX = 0.0 ! ! A6 A(4,1,13) 90.3271 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.357 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7131 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3418 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7131 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7653 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.9586 -DE/DX = 0.0 ! ! A16 A(6,8,15) 90.3269 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A18 A(9,8,15) 113.8193 -DE/DX = 0.0 ! ! A19 A(10,8,15) 85.669 -DE/DX = 0.0 ! ! A20 A(8,9,14) 64.9013 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A22 A(12,11,14) 120.9015 -DE/DX = 0.0 ! ! A23 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A24 A(2,12,11) 79.3836 -DE/DX = 0.0 ! ! A25 A(1,13,11) 62.8165 -DE/DX = 0.0 ! ! A26 A(9,14,11) 98.6133 -DE/DX = 0.0 ! ! A27 A(9,14,15) 117.0534 -DE/DX = 0.0 ! ! A28 A(9,14,16) 73.4735 -DE/DX = 0.0 ! ! A29 A(11,14,15) 120.65 -DE/DX = 0.0 ! ! A30 A(11,14,16) 120.9015 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! A32 A(8,15,14) 62.8163 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3507 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7354 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 16.4344 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9636 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.475 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6984 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2598 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) -84.4461 -DE/DX = 0.0 ! ! D9 D(13,1,4,6) 85.1153 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) 13.7745 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) 127.4367 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) -111.5346 -DE/DX = 0.0 ! ! D13 D(1,2,12,11) -49.9118 -DE/DX = 0.0 ! ! D14 D(1,4,6,7) -169.7454 -DE/DX = 0.0 ! ! D15 D(1,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 169.7452 -DE/DX = 0.0 ! ! D18 D(4,6,8,9) 33.4751 -DE/DX = 0.0 ! ! D19 D(4,6,8,10) -170.2599 -DE/DX = 0.0 ! ! D20 D(4,6,8,15) -85.1154 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -156.9636 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -0.6985 -DE/DX = 0.0 ! ! D23 D(7,6,8,15) 84.446 -DE/DX = 0.0 ! ! D24 D(6,8,9,14) -100.0657 -DE/DX = 0.0 ! ! D25 D(10,8,9,14) 102.0205 -DE/DX = 0.0 ! ! D26 D(15,8,9,14) 6.2352 -DE/DX = 0.0 ! ! D27 D(6,8,15,14) 111.535 -DE/DX = 0.0 ! ! D28 D(9,8,15,14) -13.774 -DE/DX = 0.0 ! ! D29 D(10,8,15,14) -127.4362 -DE/DX = 0.0 ! ! D30 D(8,9,14,11) 116.8478 -DE/DX = 0.0 ! ! D31 D(8,9,14,15) -14.1715 -DE/DX = 0.0 ! ! D32 D(8,9,14,16) -123.3597 -DE/DX = 0.0 ! ! D33 D(13,11,12,2) 112.7532 -DE/DX = 0.0 ! ! D34 D(14,11,12,2) -90.2564 -DE/DX = 0.0 ! ! D35 D(12,11,13,1) -89.6066 -DE/DX = 0.0 ! ! D36 D(14,11,13,1) 113.3395 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) 75.8393 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -155.5175 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) -128.6433 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 155.5172 -DE/DX = 0.0 ! ! D43 D(9,14,15,8) 6.535 -DE/DX = 0.0 ! ! D44 D(11,14,15,8) -113.3396 -DE/DX = 0.0 ! ! 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