Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8884. 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 17-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\ts popfull.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- 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 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= 48 RMS=1.84D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=4.16D-03 Max=5.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.08D-03 Max=1.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-04 Max=2.44D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.52D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.02D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.67D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=6.37D-07 Max=6.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 43 RMS=1.01D-07 Max=8.24D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 20 RMS=1.62D-08 Max=8.87D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.28340 -1.10175 -0.93697 -0.80103 -0.78139 1 1 C 1S 0.24258 0.46330 0.05722 0.39669 0.00343 2 1PX -0.10046 -0.07899 -0.01279 0.13804 0.03525 3 1PY -0.00866 0.00230 0.19372 0.00609 0.31994 4 1PZ -0.05116 -0.08955 -0.05143 0.04567 -0.09672 5 2 H 1S 0.16578 0.23093 -0.10314 0.12851 -0.19512 6 3 H 1S 0.06882 0.17307 0.00720 0.25587 -0.00766 7 4 C 1S 0.21838 0.31314 0.41217 -0.07777 0.39535 8 1PX -0.05460 0.08523 -0.09280 0.24554 0.15670 9 1PY -0.09905 -0.15100 0.06292 -0.16751 0.05409 10 1PZ 0.01500 0.02660 -0.00113 0.10882 -0.02821 11 5 H 1S 0.05456 0.10708 0.18651 -0.05502 0.25803 12 6 C 1S 0.26720 -0.08948 0.48871 -0.28184 -0.23480 13 1PX -0.03075 0.17185 0.04964 -0.15246 0.27182 14 1PY -0.13948 0.04022 0.00708 -0.07150 -0.00257 15 1PZ 0.02234 -0.02327 0.00735 0.09092 -0.06765 16 7 H 1S 0.06963 -0.03799 0.21914 -0.16429 -0.12999 17 8 C 1S 0.39741 -0.34027 0.16985 0.26533 -0.20368 18 1PX 0.08084 0.02928 0.08998 -0.18763 -0.04635 19 1PY -0.09307 0.05304 0.21631 -0.09112 -0.29174 20 1PZ -0.09329 0.06713 -0.07373 0.08513 0.03913 21 9 H 1S 0.25320 -0.16109 -0.08312 0.14308 0.08484 22 10 H 1S 0.13300 -0.15654 0.06112 0.21138 -0.10657 23 11 C 1S 0.33769 0.25522 -0.35229 -0.33565 -0.17490 24 1PX -0.05665 0.19727 0.10111 0.18318 -0.22770 25 1PY 0.09961 0.04420 0.08816 0.03196 0.06719 26 1PZ 0.04772 0.02638 -0.05314 0.07624 -0.06133 27 12 H 1S 0.12219 0.14746 -0.19733 -0.10830 -0.19350 28 13 H 1S 0.19606 0.26303 -0.03838 -0.05438 -0.07033 29 14 C 1S 0.41913 -0.21209 -0.30167 -0.15811 0.29880 30 1PX 0.05299 0.15020 -0.09932 -0.27837 -0.12681 31 1PY 0.11467 -0.10238 0.15117 0.12591 -0.07296 32 1PZ 0.07344 -0.04860 -0.04776 0.11693 0.03484 33 15 H 1S 0.25774 -0.19745 0.01493 0.02802 0.05347 34 16 H 1S 0.15944 -0.12229 -0.16625 0.01725 0.22483 6 7 8 9 10 O O O O O Eigenvalues -- -0.66509 -0.64328 -0.62807 -0.57910 -0.53579 1 1 C 1S -0.03292 0.17799 0.22794 0.08070 -0.07108 2 1PX -0.11250 0.33509 0.03478 0.23599 0.42476 3 1PY -0.04100 -0.11630 -0.06840 0.28040 -0.27238 4 1PZ 0.18527 0.13357 0.24074 -0.01288 -0.07031 5 2 H 1S 0.16504 0.09389 0.16848 -0.16842 -0.06450 6 3 H 1S -0.07922 0.30751 0.14149 0.16294 0.29022 7 4 C 1S 0.11722 -0.03317 -0.13156 0.00697 -0.05422 8 1PX -0.13885 0.10185 -0.18557 0.24126 0.03209 9 1PY 0.17279 0.20890 -0.12461 -0.05117 0.30716 10 1PZ 0.08427 -0.05341 0.20267 0.14780 -0.31324 11 5 H 1S 0.06341 0.13251 -0.24605 0.02075 0.24059 12 6 C 1S 0.11693 0.16578 0.13784 0.01004 -0.01614 13 1PX 0.19315 -0.09748 0.04398 -0.23465 0.05178 14 1PY 0.09102 0.32075 -0.12507 -0.06790 -0.05625 15 1PZ 0.13547 -0.17028 0.03764 0.25357 -0.05509 16 7 H 1S 0.04393 0.31735 -0.02032 -0.06454 -0.03006 17 8 C 1S 0.10650 -0.13927 -0.21288 0.16205 0.06500 18 1PX 0.09155 -0.15434 0.42695 0.12718 0.21983 19 1PY -0.09259 0.12768 -0.06862 0.28609 -0.25517 20 1PZ 0.34414 -0.13820 -0.14670 0.14469 0.07996 21 9 H 1S 0.29538 -0.14526 -0.03049 0.00299 0.19667 22 10 H 1S -0.00509 0.04577 -0.39119 0.04834 -0.16434 23 11 C 1S -0.05010 -0.01972 -0.22435 0.10262 0.04238 24 1PX 0.00814 -0.07057 -0.19292 -0.39353 0.04084 25 1PY -0.21253 -0.23994 0.13809 -0.05668 0.07620 26 1PZ 0.28615 0.04432 0.11855 -0.05609 -0.04573 27 12 H 1S 0.16333 0.13188 -0.19270 -0.04794 -0.01727 28 13 H 1S -0.20377 -0.12713 -0.18847 -0.11330 0.07511 29 14 C 1S -0.12549 0.18220 0.13477 0.02205 -0.09631 30 1PX -0.01956 -0.17745 0.00216 0.41335 0.18553 31 1PY -0.23671 -0.21036 0.07886 -0.20843 0.26197 32 1PZ 0.37469 -0.08756 0.00539 -0.02221 0.11371 33 15 H 1S -0.31322 0.09458 0.05086 -0.18494 -0.03369 34 16 H 1S 0.14387 0.22444 0.01928 -0.09370 -0.22185 11 12 13 14 15 O O O O O Eigenvalues -- -0.51221 -0.50477 -0.46074 -0.43097 -0.39235 1 1 C 1S -0.00782 -0.09808 0.00168 -0.01085 -0.00747 2 1PX -0.12042 0.07733 -0.24716 -0.19675 0.07959 3 1PY 0.01496 0.11786 0.13780 -0.33920 -0.07247 4 1PZ 0.32621 -0.18060 -0.06504 0.08952 -0.27697 5 2 H 1S 0.21699 -0.14219 0.05195 0.22903 -0.06339 6 3 H 1S -0.09835 -0.01308 -0.21303 -0.11646 0.08352 7 4 C 1S 0.15586 0.03250 -0.05830 0.00072 0.04987 8 1PX 0.09927 0.14961 0.43642 0.14731 -0.14968 9 1PY 0.24904 -0.02500 -0.09149 0.21129 -0.21945 10 1PZ 0.05012 -0.03823 -0.04963 -0.25912 -0.28523 11 5 H 1S 0.23618 0.07228 0.12558 0.29842 -0.06090 12 6 C 1S -0.14554 0.02525 -0.04013 -0.05314 0.03836 13 1PX 0.06186 -0.17811 -0.40957 -0.18136 0.03143 14 1PY -0.19203 -0.27922 0.27361 -0.13041 -0.29800 15 1PZ 0.04911 0.17201 -0.21003 0.16868 -0.27596 16 7 H 1S -0.22546 -0.18556 0.31285 -0.14525 -0.10908 17 8 C 1S 0.02341 0.00757 -0.05543 0.01939 -0.03134 18 1PX -0.09414 0.38578 0.13900 0.08544 -0.17532 19 1PY 0.01549 0.10201 -0.14117 0.30455 0.07921 20 1PZ -0.20830 -0.16661 -0.11302 -0.01012 -0.32922 21 9 H 1S -0.14978 -0.04653 0.09127 -0.10203 -0.13815 22 10 H 1S 0.07712 -0.26418 -0.18326 0.00151 0.13759 23 11 C 1S 0.01601 0.01615 -0.01944 -0.07643 -0.07689 24 1PX -0.11981 0.28979 -0.01906 -0.02819 -0.16263 25 1PY -0.22413 -0.35324 0.06458 0.34518 -0.01051 26 1PZ 0.22883 0.00222 0.23664 -0.00757 0.38735 27 12 H 1S 0.20313 0.30346 -0.00044 -0.28150 0.01593 28 13 H 1S -0.27876 0.02954 -0.05961 0.09389 -0.12318 29 14 C 1S -0.01462 -0.01923 -0.03419 0.07391 -0.06288 30 1PX 0.13360 -0.33079 0.10302 -0.06954 0.14032 31 1PY 0.26042 -0.06909 0.16207 -0.24272 -0.11203 32 1PZ -0.19174 0.03723 0.22896 0.01377 0.35761 33 15 H 1S 0.20007 0.04878 -0.01756 -0.08603 -0.12065 34 16 H 1S -0.26869 0.18190 -0.09321 0.21363 0.04752 16 17 18 19 20 O O V V V Eigenvalues -- -0.30512 -0.29013 0.01837 0.03810 0.10282 1 1 C 1S -0.05676 -0.05294 -0.12106 0.04143 0.06568 2 1PX 0.10655 0.04266 0.17210 -0.09801 -0.09263 3 1PY 0.15218 -0.12729 0.29627 -0.23138 -0.18687 4 1PZ 0.23859 -0.45368 0.21619 -0.39172 -0.18186 5 2 H 1S -0.08630 -0.09429 -0.10684 0.00571 0.02490 6 3 H 1S 0.02712 0.05097 0.05157 -0.00381 -0.02096 7 4 C 1S -0.02919 -0.01129 -0.05374 -0.01337 0.02003 8 1PX 0.01554 -0.00960 0.00085 0.08160 0.05007 9 1PY 0.28021 0.11763 0.12636 0.32241 0.10015 10 1PZ 0.37400 0.17902 0.10557 0.52809 0.22663 11 5 H 1S 0.00417 -0.02851 -0.00997 0.01904 -0.00232 12 6 C 1S -0.00275 -0.03892 0.00123 0.05106 -0.03979 13 1PX 0.02257 0.12475 -0.05037 -0.07864 0.02884 14 1PY 0.03176 0.31006 -0.21487 -0.21065 -0.09928 15 1PZ 0.12128 0.48574 -0.37150 -0.27650 -0.30144 16 7 H 1S -0.04585 -0.00896 -0.01020 0.00598 -0.03515 17 8 C 1S -0.05546 -0.07600 -0.04771 0.08061 -0.11292 18 1PX -0.11515 -0.02917 0.02855 0.00633 0.01250 19 1PY -0.02882 0.12788 0.19271 -0.22459 0.41055 20 1PZ -0.44966 0.03244 0.32748 -0.11491 0.35091 21 9 H 1S -0.11668 -0.11385 -0.00124 0.10575 -0.09068 22 10 H 1S 0.04890 0.00576 0.00295 0.00683 -0.02100 23 11 C 1S 0.16848 0.00710 0.14080 -0.04409 -0.03710 24 1PX 0.16829 0.01353 0.22535 0.01327 -0.12528 25 1PY 0.18296 0.17709 0.37474 -0.01376 -0.17294 26 1PZ -0.15523 0.47038 0.43340 0.02163 -0.26765 27 12 H 1S -0.05528 0.02658 0.05596 -0.08164 0.02372 28 13 H 1S 0.15642 -0.03630 0.05795 -0.04907 -0.05277 29 14 C 1S -0.04803 0.13327 0.02261 -0.09589 0.12310 30 1PX 0.05713 -0.04809 -0.07029 0.06132 -0.01644 31 1PY 0.05663 0.19493 0.00978 -0.30029 0.39370 32 1PZ 0.50306 -0.01308 -0.13698 -0.24859 0.36183 33 15 H 1S -0.10737 0.12236 0.06769 -0.05047 0.08781 34 16 H 1S 0.09361 -0.02432 0.09202 -0.03507 0.07139 21 22 23 24 25 V V V V V Eigenvalues -- 0.16491 0.17487 0.18617 0.18776 0.19812 1 1 C 1S -0.01229 0.03682 -0.08542 0.01651 0.17057 2 1PX 0.16354 0.12687 0.07901 -0.13912 -0.34156 3 1PY -0.03432 0.12360 0.23343 -0.15846 0.29509 4 1PZ -0.02655 -0.06698 -0.21845 0.08042 -0.10611 5 2 H 1S 0.11859 0.17693 0.38856 -0.26392 -0.03126 6 3 H 1S -0.21496 -0.16893 0.01681 0.13086 0.25926 7 4 C 1S -0.18661 -0.06484 0.04202 0.05971 -0.15935 8 1PX 0.46093 0.17090 -0.08165 -0.07509 -0.20731 9 1PY -0.10221 0.09723 0.14786 -0.15037 0.33710 10 1PZ -0.00834 -0.10072 -0.07905 0.02939 -0.19402 11 5 H 1S -0.04990 -0.19758 -0.14459 0.13821 -0.09140 12 6 C 1S 0.17680 -0.01356 0.00118 -0.06887 -0.17261 13 1PX 0.43527 0.30182 -0.10443 -0.05914 -0.01141 14 1PY -0.12872 0.18150 0.07607 0.03330 0.18898 15 1PZ 0.00784 -0.10917 -0.02964 0.03773 -0.13410 16 7 H 1S 0.13229 -0.16932 -0.11953 0.02857 -0.09925 17 8 C 1S -0.01160 -0.03096 -0.05001 -0.10475 0.09611 18 1PX 0.27428 0.07639 -0.08006 0.03795 0.40005 19 1PY -0.14459 0.34230 0.10910 0.02870 -0.05208 20 1PZ 0.01302 -0.17612 -0.16740 -0.04447 -0.01767 21 9 H 1S -0.24479 0.41776 0.26005 0.11799 -0.21182 22 10 H 1S 0.38928 -0.01683 -0.03810 0.10086 0.32140 23 11 C 1S -0.01710 -0.07845 -0.06934 -0.11844 0.02386 24 1PX 0.03526 0.19592 -0.11136 0.41817 0.05090 25 1PY 0.06904 -0.12448 0.25092 -0.00357 -0.11824 26 1PZ -0.03675 0.02303 -0.18061 -0.05431 0.01469 27 12 H 1S 0.06233 -0.18806 0.30570 0.01518 -0.11748 28 13 H 1S -0.07039 0.05528 -0.15811 -0.30163 -0.00365 29 14 C 1S 0.03083 -0.01675 -0.06237 0.01733 0.08330 30 1PX 0.03204 0.20915 -0.02534 0.50732 -0.00726 31 1PY 0.10295 -0.20572 0.25937 0.12534 0.00396 32 1PZ -0.06491 0.04805 -0.20733 -0.13688 0.00656 33 15 H 1S -0.17881 0.34891 -0.35081 0.03467 -0.08439 34 16 H 1S 0.15053 -0.08321 0.23805 0.42772 -0.02073 26 27 28 29 30 V V V V V Eigenvalues -- 0.20052 0.21107 0.21473 0.21548 0.21948 1 1 C 1S -0.02235 0.05326 0.03037 0.42760 0.21858 2 1PX -0.12271 -0.20806 0.27030 0.03435 -0.13572 3 1PY -0.22139 -0.08059 -0.20314 0.02617 0.07730 4 1PZ 0.16747 0.06761 0.09892 0.04884 -0.04642 5 2 H 1S -0.32507 -0.23112 -0.05795 -0.28087 -0.14374 6 3 H 1S 0.11051 0.15317 -0.30001 -0.34440 -0.02847 7 4 C 1S 0.01477 -0.08408 0.38626 -0.22058 -0.23059 8 1PX 0.04701 0.18410 -0.09715 -0.02369 0.01984 9 1PY -0.15663 -0.00405 0.02580 0.17334 0.09536 10 1PZ 0.11387 -0.04000 0.05476 -0.08810 -0.08893 11 5 H 1S 0.12712 -0.05132 -0.24632 0.03397 0.07010 12 6 C 1S -0.07211 -0.06951 -0.32893 0.21256 0.12179 13 1PX 0.09514 0.34322 -0.08513 -0.00175 0.08958 14 1PY 0.09221 0.15462 0.21794 -0.01383 -0.03814 15 1PZ -0.10117 -0.12720 -0.15564 -0.00352 0.02764 16 7 H 1S -0.04225 -0.03971 0.00491 -0.16138 -0.03920 17 8 C 1S -0.16662 0.43172 0.31534 0.01467 0.04679 18 1PX 0.20376 -0.03576 0.21346 -0.21972 -0.11927 19 1PY 0.23688 0.10756 0.01777 0.01142 -0.02089 20 1PZ -0.22720 -0.10362 -0.04017 -0.02345 0.06773 21 9 H 1S 0.40332 -0.07572 -0.22343 0.06259 -0.07949 22 10 H 1S 0.27561 -0.35632 -0.02465 -0.15906 -0.12013 23 11 C 1S -0.01713 0.19547 -0.24289 -0.06859 -0.30181 24 1PX -0.14074 -0.21416 0.01869 0.00716 0.10997 25 1PY 0.08519 0.11480 0.05769 -0.22119 0.33272 26 1PZ 0.03271 0.00428 0.03116 0.16592 -0.19249 27 12 H 1S 0.17777 0.06361 0.20174 -0.11105 0.50771 28 13 H 1S 0.08747 -0.10204 0.17194 0.23882 -0.15557 29 14 C 1S 0.10481 -0.34651 0.12123 0.15139 0.21875 30 1PX -0.26756 -0.08025 0.12256 0.05649 0.08669 31 1PY 0.02032 0.03381 -0.05180 0.22596 -0.25166 32 1PZ -0.07627 -0.07085 -0.01969 -0.15653 0.14953 33 15 H 1S -0.24535 0.05806 -0.08427 -0.33941 0.12099 34 16 H 1S -0.25753 0.25686 0.01335 0.09984 -0.26704 31 32 33 34 V V V V Eigenvalues -- 0.22349 0.23317 0.23688 0.24367 1 1 C 1S -0.12976 0.16817 -0.13839 0.30933 2 1PX -0.04142 0.26576 -0.05442 0.04412 3 1PY -0.03325 0.06964 0.16024 -0.00949 4 1PZ -0.00637 -0.12518 -0.04395 -0.02890 5 2 H 1S 0.05442 0.08744 0.17887 -0.17477 6 3 H 1S 0.13770 -0.31315 0.13533 -0.21464 7 4 C 1S 0.13440 -0.20700 -0.23487 0.08399 8 1PX 0.14143 -0.33450 -0.12828 -0.06987 9 1PY -0.03923 -0.22925 -0.06452 0.24438 10 1PZ -0.04510 0.13138 0.10433 -0.16971 11 5 H 1S -0.15746 0.49440 0.27519 -0.22253 12 6 C 1S -0.01912 -0.13086 -0.31418 -0.30466 13 1PX 0.09869 0.02973 0.22974 0.00456 14 1PY -0.03373 0.16493 -0.20137 -0.32180 15 1PZ -0.04520 -0.11133 0.05178 0.18017 16 7 H 1S 0.06836 -0.07553 0.44891 0.50990 17 8 C 1S 0.21017 0.13723 0.16420 -0.11757 18 1PX -0.14407 0.12594 -0.03492 0.01848 19 1PY 0.10435 0.05428 0.16193 0.08198 20 1PZ -0.04507 -0.04852 -0.09685 -0.05076 21 9 H 1S -0.05480 -0.03838 0.02062 0.15704 22 10 H 1S -0.22322 0.00213 -0.14071 0.05219 23 11 C 1S 0.16781 0.23964 -0.27990 0.20149 24 1PX 0.36061 0.06036 -0.01271 -0.02920 25 1PY -0.04716 0.07456 -0.12874 0.07228 26 1PZ -0.03305 -0.07372 0.06541 -0.05118 27 12 H 1S -0.24455 -0.09980 0.03551 -0.01540 28 13 H 1S -0.33303 -0.31512 0.33711 -0.23269 29 14 C 1S 0.43041 -0.03268 0.10739 -0.11983 30 1PX -0.08559 -0.11911 0.12823 -0.11195 31 1PY 0.00624 -0.03915 0.02908 -0.00166 32 1PZ -0.02181 0.01858 -0.05286 0.01426 33 15 H 1S -0.37342 -0.00737 -0.10178 0.06536 34 16 H 1S -0.28026 -0.05073 0.03289 -0.01022 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09262 2 1PX 0.07896 1.07767 3 1PY 0.02298 -0.06184 1.01096 4 1PZ 0.12816 -0.11122 -0.01211 1.26137 5 2 H 1S 0.50502 -0.36878 -0.44394 0.48920 0.77163 6 3 H 1S 0.55795 0.78216 -0.15306 -0.07017 0.01765 7 4 C 1S 0.30836 -0.20124 0.44145 -0.15938 0.00403 8 1PX 0.20178 0.01064 0.28700 -0.05296 -0.00082 9 1PY -0.40390 0.26201 -0.26362 0.39268 0.01190 10 1PZ 0.20918 -0.05805 0.47820 0.34460 -0.02020 11 5 H 1S -0.01535 0.00551 -0.01191 0.03386 0.08317 12 6 C 1S -0.00229 0.02088 0.00815 0.01847 -0.01538 13 1PX -0.02141 0.03417 -0.02578 -0.02812 -0.03324 14 1PY -0.00859 0.01243 -0.00333 -0.11531 -0.02966 15 1PZ -0.04178 0.02583 -0.02132 -0.15600 -0.05769 16 7 H 1S 0.03900 -0.02253 0.04230 -0.01566 0.00603 17 8 C 1S -0.01830 0.02006 0.01959 0.03598 0.00056 18 1PX -0.00640 -0.00072 -0.01054 -0.00178 0.01615 19 1PY 0.01838 -0.04168 -0.08921 -0.10635 0.01965 20 1PZ 0.03789 -0.06897 -0.10618 -0.11416 0.05489 21 9 H 1S 0.00699 -0.00792 0.01939 0.04949 0.03404 22 10 H 1S 0.00466 -0.00152 -0.00306 0.00366 -0.00160 23 11 C 1S -0.02352 -0.07467 -0.07192 -0.07130 0.09327 24 1PX 0.05519 -0.09612 -0.15327 -0.11078 0.07885 25 1PY 0.12289 -0.19706 -0.23714 -0.15566 0.06219 26 1PZ 0.10899 -0.18748 -0.26156 -0.40158 0.25879 27 12 H 1S -0.02423 0.01661 0.00433 -0.07118 0.10450 28 13 H 1S 0.12836 -0.06722 -0.10190 -0.25460 -0.01539 29 14 C 1S -0.00471 0.00223 -0.02551 -0.05999 0.00975 30 1PX -0.02761 0.04422 0.06098 0.06061 -0.00454 31 1PY -0.02687 0.01368 -0.00640 -0.07822 -0.02828 32 1PZ -0.05990 0.06874 0.07963 0.00064 -0.06332 33 15 H 1S 0.00896 -0.01774 -0.02900 -0.05277 0.01814 34 16 H 1S 0.01068 -0.02086 -0.02997 -0.01327 0.00592 6 7 8 9 10 6 3 H 1S 0.82200 7 4 C 1S -0.00811 1.09067 8 1PX 0.00444 0.02252 0.98834 9 1PY 0.00788 0.05435 0.04043 1.01943 10 1PZ 0.00841 -0.04673 -0.03816 0.00145 1.02285 11 5 H 1S -0.02083 0.56067 0.44264 0.55045 -0.38873 12 6 C 1S 0.04828 0.26949 -0.47603 0.05259 0.00213 13 1PX 0.07769 0.45926 -0.62900 0.17802 0.11665 14 1PY -0.00662 -0.13136 0.19793 0.24376 0.27536 15 1PZ 0.02385 -0.01808 0.05287 0.30119 0.53603 16 7 H 1S -0.01039 -0.02003 0.01213 0.00564 -0.00330 17 8 C 1S 0.00433 -0.00029 0.01034 -0.01609 -0.03719 18 1PX -0.00152 -0.01281 0.02564 -0.02287 -0.02317 19 1PY -0.00640 0.00896 0.01477 0.01734 0.01252 20 1PZ -0.01541 0.01011 -0.01383 -0.08220 -0.10537 21 9 H 1S -0.00528 -0.01326 0.01679 -0.04486 -0.06069 22 10 H 1S 0.00912 0.04946 -0.07646 0.00939 0.00597 23 11 C 1S -0.02945 -0.03320 -0.00560 0.05938 0.08216 24 1PX -0.03062 -0.02163 -0.00102 0.05143 0.05590 25 1PY -0.03181 -0.00287 -0.03321 0.00797 0.01510 26 1PZ -0.01437 0.05129 0.00354 -0.06976 -0.03884 27 12 H 1S 0.00784 0.01525 0.00419 0.01105 0.03345 28 13 H 1S 0.03997 0.07362 0.00415 -0.08787 -0.06429 29 14 C 1S 0.01701 -0.01201 0.01452 0.02930 0.04433 30 1PX 0.03062 -0.00958 -0.00069 -0.00461 -0.01116 31 1PY 0.00495 -0.02173 0.02333 0.09776 0.13513 32 1PZ 0.02064 -0.02621 0.01940 0.11087 0.13577 33 15 H 1S -0.00339 0.00606 0.00600 0.00930 0.01941 34 16 H 1S -0.00743 0.00667 -0.01749 0.00526 0.00100 11 12 13 14 15 11 5 H 1S 0.85928 12 6 C 1S -0.02365 1.08514 13 1PX -0.01717 -0.00406 0.97961 14 1PY 0.00948 0.04682 -0.00989 1.10697 15 1PZ -0.00426 -0.07005 0.05597 0.05666 1.12283 16 7 H 1S -0.01329 0.56058 -0.21219 0.68944 -0.35732 17 8 C 1S 0.03639 0.30634 -0.32078 -0.29933 0.21191 18 1PX 0.03630 0.35295 -0.20529 -0.26942 0.25991 19 1PY 0.03751 0.33220 -0.30643 -0.06944 0.39111 20 1PZ -0.01119 -0.16870 0.20108 0.30165 0.26606 21 9 H 1S 0.00579 0.01230 -0.00005 0.00442 -0.02696 22 10 H 1S -0.01112 -0.00928 0.00220 0.00161 -0.00112 23 11 C 1S 0.00000 -0.01916 0.00465 0.04094 0.06400 24 1PX 0.00083 -0.00740 -0.00094 0.05850 0.09168 25 1PY 0.01820 -0.02293 0.02769 0.10042 0.16580 26 1PZ 0.00438 -0.02142 0.04930 0.13440 0.19705 27 12 H 1S -0.00867 0.01195 0.01719 -0.00836 -0.00220 28 13 H 1S 0.02979 0.00736 0.00335 0.00379 0.01390 29 14 C 1S 0.00550 -0.02910 0.02293 0.04643 0.07464 30 1PX 0.00773 0.01804 -0.01849 -0.06047 -0.07279 31 1PY 0.00016 -0.01594 0.03242 0.02715 0.04054 32 1PZ 0.00228 0.03849 -0.04579 -0.05580 -0.05626 33 15 H 1S 0.00497 0.05286 -0.04230 -0.02229 -0.01034 34 16 H 1S 0.00077 0.02515 -0.01489 0.00018 0.04427 16 17 18 19 20 16 7 H 1S 0.84928 17 8 C 1S -0.01420 1.06978 18 1PX -0.00397 -0.03776 1.12198 19 1PY -0.00086 0.07590 -0.00617 0.95002 20 1PZ 0.03692 0.18134 0.08698 -0.11531 1.21893 21 9 H 1S 0.07922 0.48401 0.19729 -0.50835 0.50695 22 10 H 1S -0.02284 0.54067 -0.78405 0.20820 0.02223 23 11 C 1S 0.00342 -0.01748 -0.02288 -0.01021 -0.08090 24 1PX -0.00491 0.01560 0.00286 -0.05274 -0.07529 25 1PY 0.00197 -0.03323 -0.01370 0.01315 -0.09628 26 1PZ -0.00176 -0.05296 -0.02206 0.05285 -0.09731 27 12 H 1S -0.00327 0.01773 0.00959 -0.03919 -0.03061 28 13 H 1S 0.00917 0.00242 -0.00365 -0.01268 -0.02501 29 14 C 1S 0.00522 0.02383 0.04819 -0.18634 -0.13905 30 1PX 0.01013 -0.00817 0.03227 0.05950 0.03763 31 1PY 0.01712 0.20470 0.06647 -0.39163 -0.26975 32 1PZ 0.00665 0.12307 -0.01175 -0.27464 -0.37157 33 15 H 1S 0.03034 0.16795 -0.04737 -0.12513 -0.29334 34 16 H 1S -0.01099 -0.02913 -0.02172 0.01986 -0.08136 21 22 23 24 25 21 9 H 1S 0.72320 22 10 H 1S 0.01020 0.83428 23 11 C 1S 0.01477 0.02869 1.10636 24 1PX -0.03071 -0.03841 0.05158 0.98198 25 1PY -0.03129 0.01074 -0.06170 -0.07011 1.03857 26 1PZ -0.03539 0.00544 -0.15143 -0.18446 -0.08883 27 12 H 1S 0.01691 -0.01053 0.52947 0.26762 -0.72445 28 13 H 1S 0.00685 0.00388 0.49906 0.44118 0.37065 29 14 C 1S 0.14623 -0.04301 0.31459 -0.49375 0.12525 30 1PX -0.00830 0.02658 0.51943 -0.54879 0.18700 31 1PY 0.08872 -0.04150 -0.08829 0.20322 0.20315 32 1PZ 0.27095 0.02968 0.03472 0.14363 0.18881 33 15 H 1S -0.04083 0.06687 -0.00480 -0.02118 -0.01609 34 16 H 1S 0.09517 0.00681 -0.00564 -0.00043 -0.01175 26 27 28 29 30 26 1PZ 1.24466 27 12 H 1S 0.26695 0.85038 28 13 H 1S -0.46494 -0.01083 0.72117 29 14 C 1S 0.05023 -0.01491 0.00142 1.06809 30 1PX 0.06210 -0.00608 0.00945 -0.06826 1.06789 31 1PY 0.15990 -0.01224 -0.00012 -0.08201 0.04765 32 1PZ 0.35225 -0.02909 0.03353 -0.15876 0.09750 33 15 H 1S 0.01508 0.06788 -0.02872 0.47788 -0.27897 34 16 H 1S -0.04555 -0.03589 0.07351 0.52157 -0.51310 31 32 33 34 31 1PY 0.99552 32 1PZ -0.09988 1.31666 33 15 H 1S 0.47537 -0.46530 0.69086 34 16 H 1S -0.56231 0.30191 -0.00635 0.83905 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09262 2 1PX 0.00000 1.07767 3 1PY 0.00000 0.00000 1.01096 4 1PZ 0.00000 0.00000 0.00000 1.26137 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.77163 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.82200 7 4 C 1S 0.00000 1.09067 8 1PX 0.00000 0.00000 0.98834 9 1PY 0.00000 0.00000 0.00000 1.01943 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02285 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85928 12 6 C 1S 0.00000 1.08514 13 1PX 0.00000 0.00000 0.97961 14 1PY 0.00000 0.00000 0.00000 1.10697 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.12283 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84928 17 8 C 1S 0.00000 1.06978 18 1PX 0.00000 0.00000 1.12198 19 1PY 0.00000 0.00000 0.00000 0.95002 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.21893 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.72320 22 10 H 1S 0.00000 0.83428 23 11 C 1S 0.00000 0.00000 1.10636 24 1PX 0.00000 0.00000 0.00000 0.98198 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03857 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.24466 27 12 H 1S 0.00000 0.85038 28 13 H 1S 0.00000 0.00000 0.72117 29 14 C 1S 0.00000 0.00000 0.00000 1.06809 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06789 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.99552 32 1PZ 0.00000 1.31666 33 15 H 1S 0.00000 0.00000 0.69086 34 16 H 1S 0.00000 0.00000 0.00000 0.83905 Gross orbital populations: 1 1 1 C 1S 1.09262 2 1PX 1.07767 3 1PY 1.01096 4 1PZ 1.26137 5 2 H 1S 0.77163 6 3 H 1S 0.82200 7 4 C 1S 1.09067 8 1PX 0.98834 9 1PY 1.01943 10 1PZ 1.02285 11 5 H 1S 0.85928 12 6 C 1S 1.08514 13 1PX 0.97961 14 1PY 1.10697 15 1PZ 1.12283 16 7 H 1S 0.84928 17 8 C 1S 1.06978 18 1PX 1.12198 19 1PY 0.95002 20 1PZ 1.21893 21 9 H 1S 0.72320 22 10 H 1S 0.83428 23 11 C 1S 1.10636 24 1PX 0.98198 25 1PY 1.03857 26 1PZ 1.24466 27 12 H 1S 0.85038 28 13 H 1S 0.72117 29 14 C 1S 1.06809 30 1PX 1.06789 31 1PY 0.99552 32 1PZ 1.31666 33 15 H 1S 0.69086 34 16 H 1S 0.83905 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 -0.442624 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 APT charges = 0.00000 APT 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 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 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.283400 -1.285460 2 O -1.101752 -1.101236 3 O -0.936974 -0.941947 4 O -0.801029 -0.786729 5 O -0.781391 -0.767175 6 O -0.665086 -0.650184 7 O -0.643278 -0.637555 8 O -0.628071 -0.625703 9 O -0.579101 -0.520349 10 O -0.535788 -0.508829 11 O -0.512208 -0.530281 12 O -0.504771 -0.469759 13 O -0.460743 -0.446313 14 O -0.430974 -0.429792 15 O -0.392354 -0.372995 16 O -0.305118 -0.310590 17 O -0.290131 -0.311193 18 V 0.018367 -0.244203 19 V 0.038101 -0.233819 20 V 0.102815 -0.190417 21 V 0.164910 -0.217873 22 V 0.174870 -0.216555 23 V 0.186169 -0.228336 24 V 0.187763 -0.198633 25 V 0.198125 -0.174503 26 V 0.200517 -0.210950 27 V 0.211066 -0.201781 28 V 0.214728 -0.213144 29 V 0.215484 -0.225586 30 V 0.219475 -0.210795 31 V 0.223494 -0.219952 32 V 0.233171 -0.207098 33 V 0.236882 -0.218393 34 V 0.243673 -0.212198 Total kinetic energy from orbitals=-2.139217851293D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.068 -2.368 47.788 1.867 -2.024 16.080 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053392793 -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\ex1\ts popfull.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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024803762 -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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04689 0.00191 0.00726 0.00954 0.01195 Eigenvalues --- 0.01405 0.01621 0.02414 0.02616 0.03084 Eigenvalues --- 0.03560 0.03876 0.04136 0.04490 0.04681 Eigenvalues --- 0.05521 0.06488 0.06948 0.07727 0.07905 Eigenvalues --- 0.09409 0.10208 0.10999 0.11499 0.12138 Eigenvalues --- 0.13484 0.15236 0.16896 0.19503 0.22167 Eigenvalues --- 0.24704 0.25890 0.26770 0.27118 0.28200 Eigenvalues --- 0.28724 0.28953 0.34810 0.39518 0.72740 Eigenvalues --- 0.73473 0.85153 Eigenvectors required to have negative eigenvalues: A3 A25 D33 R4 D5 1 0.26756 -0.24305 0.23818 -0.23754 -0.22526 R7 D2 D42 D40 A7 1 -0.22174 0.21687 -0.21508 -0.20037 -0.19356 RFO step: Lambda0=1.680261896D-03 Lambda=-1.93930774D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.03373250 RMS(Int)= 0.00082832 Iteration 2 RMS(Cart)= 0.00079034 RMS(Int)= 0.00027914 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00027914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 0.04006 0.00000 0.01117 0.01136 2.07911 R2 2.04093 0.00211 0.00000 -0.00027 -0.00027 2.04066 R3 2.56878 0.09510 0.00000 0.03344 0.03350 2.60228 R4 2.76312 0.12921 0.00000 0.13383 0.13415 2.89728 R5 2.81459 0.06604 0.00000 0.08956 0.08949 2.90409 R6 2.06567 0.00014 0.00000 -0.00108 -0.00108 2.06459 R7 2.72603 -0.03359 0.00000 -0.04541 -0.04582 2.68021 R8 2.06542 -0.00093 0.00000 -0.00066 -0.00066 2.06476 R9 2.57052 0.10409 0.00000 0.03287 0.03235 2.60287 R10 2.06424 0.05278 0.00000 -0.00026 -0.00025 2.06398 R11 2.04440 0.00914 0.00000 0.00086 0.00086 2.04525 R12 2.62552 0.14788 0.00000 0.16957 0.16948 2.79501 R13 2.68191 0.11095 0.00000 0.13835 0.13851 2.82042 R14 2.04363 -0.00186 0.00000 0.00005 -0.00021 2.04342 R15 2.05869 0.03854 0.00000 -0.00088 -0.00051 2.05818 R16 2.55500 0.07863 0.00000 0.03585 0.03626 2.59126 R17 2.06368 0.06375 0.00000 -0.00681 -0.00699 2.05669 R18 2.05089 0.01481 0.00000 0.00287 0.00287 2.05377 A1 1.97279 -0.00900 0.00000 -0.00185 -0.00215 1.97064 A2 2.16931 0.01957 0.00000 0.00989 0.00969 2.17900 A3 1.60770 -0.02393 0.00000 0.01450 0.01442 1.62212 A4 2.14081 -0.01107 0.00000 -0.00893 -0.00913 2.13169 A5 1.85383 -0.01873 0.00000 -0.03672 -0.03651 1.81732 A6 1.30262 0.06218 0.00000 0.05314 0.05308 1.35570 A7 1.94603 0.01590 0.00000 -0.01979 -0.01973 1.92630 A8 2.11012 -0.00479 0.00000 -0.01102 -0.01103 2.09909 A9 2.16805 0.00579 0.00000 -0.00378 -0.00385 2.16420 A10 2.00470 -0.00125 0.00000 0.01445 0.01442 2.01913 A11 2.00552 0.00274 0.00000 0.01438 0.01469 2.02021 A12 2.16610 -0.00207 0.00000 -0.00433 -0.00501 2.16109 A13 2.11156 -0.00065 0.00000 -0.01001 -0.00970 2.10186 A14 2.15921 0.00441 0.00000 0.00127 0.00076 2.15997 A15 2.14262 -0.00567 0.00000 -0.00884 -0.00904 2.13358 A16 1.45645 0.04994 0.00000 0.03795 0.03775 1.49421 A17 1.98047 0.00020 0.00000 0.00589 0.00583 1.98630 A18 1.72514 -0.03527 0.00000 -0.00654 -0.00645 1.71870 A19 1.58122 0.00408 0.00000 0.00179 0.00199 1.58320 A20 1.40512 0.03600 0.00000 0.00237 0.00243 1.40755 A21 1.98810 -0.00013 0.00000 0.02317 0.02284 2.01094 A22 2.15477 0.01524 0.00000 -0.01488 -0.01534 2.13942 A23 2.14022 -0.01537 0.00000 -0.00840 -0.00763 2.13259 A24 1.25853 0.02169 0.00000 0.02051 0.02070 1.27923 A25 1.60043 0.00118 0.00000 -0.02885 -0.02861 1.57182 A26 1.70666 0.00232 0.00000 -0.00680 -0.00650 1.70016 A27 1.69483 -0.01858 0.00000 0.01334 0.01324 1.70807 A28 1.30924 0.01640 0.00000 0.01978 0.01966 1.32889 A29 2.15548 -0.00289 0.00000 0.00493 0.00491 2.16038 A30 2.14770 -0.00136 0.00000 -0.01274 -0.01293 2.13477 A31 1.97988 0.00426 0.00000 0.00736 0.00716 1.98704 A32 1.42965 0.01652 0.00000 -0.00894 -0.00897 1.42068 D1 -1.42759 0.00265 0.00000 0.00211 0.00233 -1.42526 D2 1.73882 0.02517 0.00000 0.04146 0.04201 1.78083 D3 0.46827 -0.03067 0.00000 -0.03199 -0.03165 0.43662 D4 3.12664 -0.01217 0.00000 -0.03427 -0.03448 3.09216 D5 -0.04325 -0.02372 0.00000 -0.05005 -0.05016 -0.09342 D6 0.01216 0.01237 0.00000 0.00862 0.00857 0.02073 D7 3.12546 0.00081 0.00000 -0.00716 -0.00712 3.11834 D8 -1.72731 -0.00456 0.00000 0.01909 0.01884 -1.70847 D9 1.38599 -0.01612 0.00000 0.00331 0.00315 1.38914 D10 0.18918 0.01502 0.00000 0.00463 0.00526 0.19445 D11 2.19175 -0.00583 0.00000 0.00116 0.00129 2.19304 D12 -1.99367 -0.00370 0.00000 0.00661 0.00542 -1.98825 D13 -1.01567 0.01045 0.00000 0.03268 0.03270 -0.98297 D14 -3.13795 0.01437 0.00000 0.01936 0.01932 -3.11863 D15 0.00727 0.00456 0.00000 0.00800 0.00773 0.01500 D16 -0.02312 0.00338 0.00000 0.00409 0.00393 -0.01919 D17 3.12210 -0.00643 0.00000 -0.00728 -0.00766 3.11444 D18 0.02788 0.02266 0.00000 0.04023 0.04018 0.06807 D19 3.12133 -0.00594 0.00000 -0.00508 -0.00478 3.11654 D20 -1.65253 0.03238 0.00000 0.02317 0.02299 -1.62955 D21 -3.10987 0.01228 0.00000 0.02816 0.02802 -3.08184 D22 -0.01643 -0.01633 0.00000 -0.01715 -0.01694 -0.03337 D23 1.49290 0.02200 0.00000 0.01109 0.01083 1.50373 D24 -1.38622 -0.03611 0.00000 -0.04739 -0.04705 -1.43326 D25 1.79951 -0.00973 0.00000 -0.00550 -0.00513 1.79439 D26 0.14958 0.00151 0.00000 -0.00566 -0.00551 0.14407 D27 1.95608 0.00650 0.00000 0.00199 0.00175 1.95784 D28 -0.19415 -0.00476 0.00000 -0.00373 -0.00361 -0.19776 D29 -2.18164 -0.00285 0.00000 -0.00950 -0.00935 -2.19099 D30 1.99767 -0.01461 0.00000 0.00050 0.00072 1.99838 D31 -0.18993 -0.00743 0.00000 -0.00634 -0.00614 -0.19606 D32 -2.15224 -0.01666 0.00000 -0.01127 -0.01127 -2.16350 D33 1.32659 -0.00230 0.00000 0.02874 0.02836 1.35495 D34 -1.80055 0.01731 0.00000 0.03691 0.03647 -1.76407 D35 -1.22796 -0.00819 0.00000 -0.01518 -0.01518 -1.24314 D36 1.89931 -0.02732 0.00000 -0.02333 -0.02333 1.87598 D37 1.31944 0.00126 0.00000 -0.01159 -0.01154 1.30790 D38 3.13283 -0.02095 0.00000 0.00155 0.00170 3.13453 D39 -0.02706 -0.01979 0.00000 -0.03096 -0.03086 -0.05791 D40 -1.80646 0.02239 0.00000 -0.00297 -0.00310 -1.80956 D41 0.00693 0.00018 0.00000 0.01018 0.01014 0.01707 D42 3.13023 0.00134 0.00000 -0.02234 -0.02242 3.10781 D43 0.14841 0.00173 0.00000 -0.00449 -0.00435 0.14406 D44 -1.67115 0.01300 0.00000 -0.00709 -0.00734 -1.67849 D45 1.48715 0.01198 0.00000 0.02281 0.02294 1.51009 Item Value Threshold Converged? Maximum Force 0.147880 0.000450 NO RMS Force 0.034946 0.000300 NO Maximum Displacement 0.139406 0.001800 NO RMS Displacement 0.034059 0.001200 NO Predicted change in Energy=-7.972730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572876 -0.280743 -0.718247 2 1 0 -1.173201 -1.305115 -0.680812 3 1 0 -2.633444 -0.250396 -0.919245 4 6 0 -0.815761 0.863912 -0.604846 5 1 0 -1.284948 1.846079 -0.698844 6 6 0 0.572616 0.871011 -0.315101 7 1 0 1.035527 1.857389 -0.233873 8 6 0 1.323263 -0.269124 -0.131261 9 1 0 0.929949 -1.280827 -0.252458 10 1 0 2.386773 -0.234643 0.066567 11 6 0 -0.887229 -1.016799 0.871834 12 1 0 -1.436292 -1.931894 0.697453 13 1 0 -1.474814 -0.102466 0.801364 14 6 0 0.458275 -1.001900 1.135806 15 1 0 1.031163 -0.092669 1.307886 16 1 0 1.040578 -1.913946 1.237001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.079873 1.817028 0.000000 4 C 1.377068 2.199593 2.155110 0.000000 5 H 2.146311 3.153227 2.502444 1.092531 0.000000 6 C 2.468238 2.813742 3.449835 1.418306 2.132735 7 H 3.407344 3.883255 4.286472 2.133515 2.366628 8 C 2.955048 2.758191 4.034452 2.466471 3.405730 9 H 2.735190 2.146467 3.768842 2.787757 3.857794 10 H 4.036939 3.791820 5.116117 3.451643 4.289148 11 C 1.881554 1.604872 2.616219 2.392230 3.289572 12 H 2.179258 1.536777 2.621893 3.146041 4.030588 13 H 1.533172 1.932403 2.079616 1.829115 2.466476 14 C 2.843089 2.460438 3.787706 2.852068 3.809954 15 H 3.304785 3.206893 4.291193 2.825724 3.626304 16 H 3.649725 2.991571 4.573318 3.815087 4.826320 6 7 8 9 10 6 C 0.000000 7 H 1.092624 0.000000 8 C 1.377380 2.148344 0.000000 9 H 2.182205 3.140047 1.092212 0.000000 10 H 2.158543 2.508531 1.082302 1.821706 0.000000 11 C 2.665293 3.630501 2.539979 2.153110 3.461115 12 H 3.594058 4.619082 3.326667 2.631600 4.230190 13 H 2.527078 3.348814 2.954116 2.877840 3.933097 14 C 2.371919 3.222541 1.700184 1.492500 2.334751 15 H 1.942429 2.485913 1.479055 1.963832 1.843558 16 H 3.222421 4.048020 2.158123 1.622211 2.449942 11 12 13 14 15 11 C 0.000000 12 H 1.081331 0.000000 13 H 1.089140 1.832782 0.000000 14 C 1.371235 2.155557 2.158162 0.000000 15 H 2.173565 3.137468 2.556674 1.088353 0.000000 16 H 2.157467 2.535018 3.130246 1.086806 1.822680 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 1.546329 -0.239089 0.422408 2 1 0 0.952294 -0.941492 1.025924 3 1 0 2.590809 -0.508377 0.370737 4 6 0 1.057510 0.912756 -0.152593 5 1 0 1.725899 1.581551 -0.699946 6 6 0 -0.309263 1.291055 -0.132243 7 1 0 -0.551813 2.222212 -0.649874 8 6 0 -1.299306 0.555431 0.480823 9 1 0 -1.111567 -0.352622 1.057989 10 1 0 -2.331670 0.879814 0.500259 11 6 0 0.207365 -1.314966 -0.345648 12 1 0 0.576252 -2.176993 0.192970 13 1 0 0.961185 -0.755052 -0.897443 14 6 0 -1.109605 -0.934138 -0.316563 15 1 0 -1.500658 -0.067141 -0.845625 16 1 0 -1.868908 -1.508197 0.207900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2743303 4.3326936 2.7090091 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 150.1293246626 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.008388 -0.000558 0.017555 Ang= 2.23 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) = 0.342808040826 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0162 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007557597 -0.007492485 -0.050436918 2 1 0.001156344 -0.014424610 -0.064355361 3 1 -0.001773448 -0.000080819 0.003088240 4 6 0.053712125 0.051784719 -0.038109943 5 1 -0.002093886 -0.000878686 -0.001123196 6 6 -0.042240529 0.062330321 -0.059210418 7 1 0.001867049 -0.001650252 -0.000027243 8 6 0.038913913 -0.003883390 -0.055481433 9 1 0.025160430 -0.028841146 -0.089679144 10 1 0.006816802 0.003166151 -0.005892132 11 6 -0.051279425 -0.028835896 0.055613652 12 1 -0.001572508 -0.013636064 0.023009937 13 1 -0.024421876 0.006198979 0.092088785 14 6 0.011421760 -0.026966221 0.066861736 15 1 -0.001914285 0.016056086 0.104470349 16 1 -0.006194869 -0.012846689 0.019183089 ------------------------------------------------------------------- Cartesian Forces: Max 0.104470349 RMS 0.038431693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115082884 RMS 0.025436996 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. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04439 0.00195 0.00773 0.00997 0.01210 Eigenvalues --- 0.01412 0.01619 0.02515 0.02615 0.03109 Eigenvalues --- 0.03557 0.03880 0.04176 0.04659 0.04906 Eigenvalues --- 0.05652 0.06509 0.07002 0.07732 0.07883 Eigenvalues --- 0.09418 0.10174 0.10980 0.11505 0.12231 Eigenvalues --- 0.13485 0.15197 0.16892 0.19415 0.22091 Eigenvalues --- 0.24241 0.25758 0.26377 0.27108 0.28192 Eigenvalues --- 0.28672 0.28911 0.34928 0.38187 0.72540 Eigenvalues --- 0.73273 0.81733 Eigenvectors required to have negative eigenvalues: A3 R4 A25 D33 D5 1 -0.26709 0.25398 0.24172 -0.24090 0.22565 R7 D42 D2 D40 D4 1 0.22232 0.21996 -0.21859 0.20519 0.19335 RFO step: Lambda0=2.917475780D-03 Lambda=-1.44039343D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.03232907 RMS(Int)= 0.00079477 Iteration 2 RMS(Cart)= 0.00072289 RMS(Int)= 0.00032095 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00032095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.02564 0.00000 0.00241 0.00256 2.08167 R2 2.04066 0.00116 0.00000 -0.00010 -0.00010 2.04057 R3 2.60228 0.05932 0.00000 0.02738 0.02744 2.62972 R4 2.89728 0.10229 0.00000 0.13055 0.13093 3.02821 R5 2.90409 0.05377 0.00000 0.09338 0.09323 2.99731 R6 2.06459 0.00021 0.00000 -0.00119 -0.00119 2.06339 R7 2.68021 -0.02017 0.00000 -0.03236 -0.03274 2.64747 R8 2.06476 -0.00070 0.00000 -0.00059 -0.00059 2.06417 R9 2.60287 0.06580 0.00000 0.02617 0.02569 2.62856 R10 2.06398 0.03387 0.00000 -0.00583 -0.00590 2.05808 R11 2.04525 0.00572 0.00000 -0.00025 -0.00025 2.04500 R12 2.79501 0.11508 0.00000 0.16658 0.16632 2.96133 R13 2.82042 0.08845 0.00000 0.13688 0.13714 2.95756 R14 2.04342 -0.00151 0.00000 0.00063 0.00051 2.04393 R15 2.05818 0.02437 0.00000 -0.00740 -0.00708 2.05110 R16 2.59126 0.04959 0.00000 0.03115 0.03153 2.62278 R17 2.05669 0.04102 0.00000 -0.01043 -0.01051 2.04618 R18 2.05377 0.00925 0.00000 0.00172 0.00172 2.05549 A1 1.97064 -0.00680 0.00000 -0.00195 -0.00208 1.96856 A2 2.17900 0.01411 0.00000 0.00763 0.00690 2.18590 A3 1.62212 -0.01584 0.00000 0.03039 0.03033 1.65245 A4 2.13169 -0.00831 0.00000 -0.00849 -0.00872 2.12296 A5 1.81732 -0.01436 0.00000 -0.04177 -0.04165 1.77567 A6 1.35570 0.04462 0.00000 0.04994 0.05000 1.40570 A7 1.92630 0.00931 0.00000 -0.03407 -0.03402 1.89228 A8 2.09909 -0.00418 0.00000 -0.01059 -0.01059 2.08850 A9 2.16420 0.00323 0.00000 -0.00772 -0.00782 2.15638 A10 2.01913 0.00063 0.00000 0.01767 0.01764 2.03677 A11 2.02021 0.00380 0.00000 0.01733 0.01762 2.03783 A12 2.16109 -0.00292 0.00000 -0.00803 -0.00868 2.15241 A13 2.10186 -0.00093 0.00000 -0.00940 -0.00911 2.09275 A14 2.15997 0.00265 0.00000 -0.00245 -0.00312 2.15686 A15 2.13358 -0.00468 0.00000 -0.00814 -0.00835 2.12524 A16 1.49421 0.03607 0.00000 0.03135 0.03122 1.52542 A17 1.98630 0.00038 0.00000 0.00695 0.00685 1.99315 A18 1.71870 -0.02307 0.00000 0.00586 0.00595 1.72465 A19 1.58320 0.00282 0.00000 0.00153 0.00163 1.58484 A20 1.40755 0.02369 0.00000 -0.00856 -0.00862 1.39893 A21 2.01094 0.00016 0.00000 0.02704 0.02670 2.03764 A22 2.13942 0.00822 0.00000 -0.02453 -0.02489 2.11454 A23 2.13259 -0.00868 0.00000 -0.00242 -0.00173 2.13086 A24 1.27923 0.01706 0.00000 0.01867 0.01916 1.29839 A25 1.57182 -0.00068 0.00000 -0.04235 -0.04200 1.52982 A26 1.70016 0.00173 0.00000 -0.00536 -0.00509 1.69507 A27 1.70807 -0.01143 0.00000 0.02370 0.02363 1.73170 A28 1.32889 0.01214 0.00000 0.01853 0.01840 1.34729 A29 2.16038 -0.00184 0.00000 0.00675 0.00657 2.16695 A30 2.13477 -0.00182 0.00000 -0.01645 -0.01673 2.11803 A31 1.98704 0.00358 0.00000 0.00789 0.00750 1.99454 A32 1.42068 0.00999 0.00000 -0.02035 -0.02031 1.40037 D1 -1.42526 0.00163 0.00000 0.00185 0.00210 -1.42316 D2 1.78083 0.01931 0.00000 0.05103 0.05168 1.83251 D3 0.43662 -0.02262 0.00000 -0.03059 -0.03032 0.40630 D4 3.09216 -0.01066 0.00000 -0.04548 -0.04573 3.04643 D5 -0.09342 -0.01975 0.00000 -0.06329 -0.06335 -0.15677 D6 0.02073 0.00840 0.00000 0.00771 0.00768 0.02841 D7 3.11834 -0.00069 0.00000 -0.01010 -0.00994 3.10840 D8 -1.70847 -0.00239 0.00000 0.02624 0.02603 -1.68244 D9 1.38914 -0.01148 0.00000 0.00843 0.00841 1.39755 D10 0.19445 0.01112 0.00000 0.00357 0.00443 0.19888 D11 2.19304 -0.00320 0.00000 0.00350 0.00343 2.19647 D12 -1.98825 -0.00300 0.00000 0.00727 0.00578 -1.98247 D13 -0.98297 0.00891 0.00000 0.03707 0.03720 -0.94577 D14 -3.11863 0.01108 0.00000 0.02136 0.02129 -3.09734 D15 0.01500 0.00311 0.00000 0.00776 0.00747 0.02246 D16 -0.01919 0.00226 0.00000 0.00367 0.00353 -0.01566 D17 3.11444 -0.00571 0.00000 -0.00993 -0.01030 3.10414 D18 0.06807 0.01920 0.00000 0.04848 0.04828 0.11634 D19 3.11654 -0.00370 0.00000 -0.00185 -0.00162 3.11492 D20 -1.62955 0.02297 0.00000 0.02064 0.02049 -1.60906 D21 -3.08184 0.01089 0.00000 0.03439 0.03415 -3.04769 D22 -0.03337 -0.01201 0.00000 -0.01595 -0.01575 -0.04912 D23 1.50373 0.01466 0.00000 0.00654 0.00637 1.51009 D24 -1.43326 -0.02821 0.00000 -0.04774 -0.04736 -1.48062 D25 1.79439 -0.00679 0.00000 -0.00053 -0.00017 1.79422 D26 0.14407 0.00049 0.00000 -0.00618 -0.00601 0.13805 D27 1.95784 0.00370 0.00000 -0.00097 -0.00100 1.95684 D28 -0.19776 -0.00345 0.00000 -0.00254 -0.00244 -0.20019 D29 -2.19099 -0.00245 0.00000 -0.01033 -0.01017 -2.20116 D30 1.99838 -0.00969 0.00000 0.00691 0.00710 2.00548 D31 -0.19606 -0.00526 0.00000 -0.00486 -0.00467 -0.20073 D32 -2.16350 -0.01191 0.00000 -0.00889 -0.00897 -2.17248 D33 1.35495 -0.00023 0.00000 0.04280 0.04239 1.39734 D34 -1.76407 0.01439 0.00000 0.03862 0.03797 -1.72610 D35 -1.24314 -0.00549 0.00000 -0.02113 -0.02131 -1.26445 D36 1.87598 -0.01980 0.00000 -0.01729 -0.01717 1.85881 D37 1.30790 -0.00052 0.00000 -0.01330 -0.01327 1.29463 D38 3.13453 -0.01403 0.00000 0.01434 0.01457 -3.13409 D39 -0.05791 -0.01596 0.00000 -0.03189 -0.03172 -0.08963 D40 -1.80956 0.01497 0.00000 -0.01812 -0.01826 -1.82782 D41 0.01707 0.00147 0.00000 0.00953 0.00957 0.02664 D42 3.10781 -0.00046 0.00000 -0.03671 -0.03672 3.07109 D43 0.14406 0.00060 0.00000 -0.00526 -0.00507 0.13898 D44 -1.67849 0.00732 0.00000 -0.01793 -0.01831 -1.69679 D45 1.51009 0.00923 0.00000 0.02543 0.02569 1.53578 Item Value Threshold Converged? Maximum Force 0.115083 0.000450 NO RMS Force 0.025437 0.000300 NO Maximum Displacement 0.141345 0.001800 NO RMS Displacement 0.032594 0.001200 NO Predicted change in Energy=-5.817863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555807 -0.279867 -0.717451 2 1 0 -1.150326 -1.304097 -0.717667 3 1 0 -2.618379 -0.250625 -0.907455 4 6 0 -0.797869 0.883821 -0.628684 5 1 0 -1.286200 1.855532 -0.726441 6 6 0 0.574225 0.894511 -0.345863 7 1 0 1.051105 1.873490 -0.260268 8 6 0 1.323205 -0.261198 -0.150499 9 1 0 0.931562 -1.265850 -0.303498 10 1 0 2.387346 -0.224592 0.042775 11 6 0 -0.912303 -1.028362 0.903999 12 1 0 -1.432040 -1.954941 0.701059 13 1 0 -1.505056 -0.119544 0.876161 14 6 0 0.450921 -1.011838 1.164122 15 1 0 1.017902 -0.114866 1.379560 16 1 0 1.021290 -1.933708 1.253375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101572 0.000000 3 H 1.079822 1.816866 0.000000 4 C 1.391588 2.217911 2.163085 0.000000 5 H 2.152369 3.162560 2.498672 1.091899 0.000000 6 C 2.460543 2.818898 3.437941 1.400979 2.128281 7 H 3.412030 3.892630 4.289035 2.129291 2.383408 8 C 2.934364 2.743660 4.013624 2.457374 3.408995 9 H 2.707494 2.123030 3.741327 2.778087 3.852320 10 H 4.016149 3.776073 5.095183 3.438755 4.291101 11 C 1.898273 1.662073 2.607093 2.453295 3.333913 12 H 2.198490 1.586110 2.626673 3.198274 4.071698 13 H 1.602460 2.017247 2.106645 1.942012 2.552872 14 C 2.846586 2.488079 3.780407 2.892603 3.848847 15 H 3.323952 3.242506 4.297837 2.885731 3.691422 16 H 3.641534 2.999555 4.555122 3.845771 4.858242 6 7 8 9 10 6 C 0.000000 7 H 1.092310 0.000000 8 C 1.390972 2.154758 0.000000 9 H 2.190124 3.141912 1.089090 0.000000 10 H 2.165835 2.505857 1.082169 1.823028 0.000000 11 C 2.733013 3.692050 2.588050 2.216819 3.503632 12 H 3.638752 4.663372 3.344441 2.659059 4.244426 13 H 2.616306 3.434765 3.012168 2.939850 3.982004 14 C 2.435041 3.273259 1.747160 1.565071 2.372112 15 H 2.047627 2.577537 1.567068 2.040809 1.916875 16 H 3.279673 4.097165 2.204383 1.696449 2.500548 11 12 13 14 15 11 C 0.000000 12 H 1.081600 0.000000 13 H 1.085395 1.845176 0.000000 14 C 1.387918 2.156250 2.169091 0.000000 15 H 2.187767 3.138224 2.572693 1.082792 0.000000 16 H 2.163445 2.514822 3.133034 1.087718 1.823217 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 1.521629 -0.280238 0.427879 2 1 0 0.913542 -0.929939 1.077171 3 1 0 2.553608 -0.593091 0.371678 4 6 0 1.084572 0.903043 -0.159783 5 1 0 1.790691 1.523331 -0.715556 6 6 0 -0.250279 1.328116 -0.144670 7 1 0 -0.477491 2.254428 -0.677081 8 6 0 -1.270387 0.620923 0.483073 9 1 0 -1.101091 -0.260614 1.099796 10 1 0 -2.289311 0.985065 0.499925 11 6 0 0.168352 -1.365334 -0.343255 12 1 0 0.489741 -2.213038 0.246632 13 1 0 0.927633 -0.868805 -0.939101 14 6 0 -1.148785 -0.928695 -0.314714 15 1 0 -1.524284 -0.091379 -0.889467 16 1 0 -1.913655 -1.472850 0.234832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0354668 4.3410236 2.6636248 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 149.1299067304 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.007203 -0.000089 0.016831 Ang= 2.10 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) = 0.283805032979 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0134 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003887417 -0.004595415 -0.033969451 2 1 0.001502134 -0.007191536 -0.057333730 3 1 -0.001223668 0.000332646 0.003209891 4 6 0.031772494 0.031312397 -0.030565149 5 1 -0.002040098 -0.000955235 -0.001097115 6 6 -0.023155004 0.040470335 -0.043650120 7 1 0.001867010 -0.001654815 0.000003619 8 6 0.020219602 -0.003517544 -0.036639441 9 1 0.021251639 -0.020361603 -0.076904356 10 1 0.004240600 0.002540562 -0.004094026 11 6 -0.034116436 -0.017193870 0.038067560 12 1 -0.002253184 -0.010893572 0.021040444 13 1 -0.020156947 0.003749963 0.077055982 14 6 0.008574642 -0.014307569 0.043451563 15 1 -0.004549779 0.010972023 0.086016323 16 1 -0.005820424 -0.008706765 0.015408006 ------------------------------------------------------------------- Cartesian Forces: Max 0.086016323 RMS 0.028878686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088501630 RMS 0.018615712 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. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04446 0.00184 0.00774 0.01003 0.01215 Eigenvalues --- 0.01401 0.01618 0.02555 0.02611 0.03121 Eigenvalues --- 0.03549 0.03864 0.04169 0.04653 0.05044 Eigenvalues --- 0.05736 0.06391 0.07014 0.07722 0.07892 Eigenvalues --- 0.09396 0.10070 0.10900 0.11504 0.12319 Eigenvalues --- 0.13499 0.15144 0.16880 0.19281 0.21974 Eigenvalues --- 0.23778 0.25617 0.26226 0.27100 0.28182 Eigenvalues --- 0.28641 0.28896 0.34903 0.37399 0.72337 Eigenvalues --- 0.73119 0.80438 Eigenvectors required to have negative eigenvalues: A3 D33 R4 A25 D5 1 -0.26607 -0.24691 0.24392 0.24226 0.22700 D42 R7 D2 D40 D4 1 0.22327 0.22198 -0.21833 0.20882 0.19536 RFO step: Lambda0=3.650462193D-04 Lambda=-1.08138752D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03108870 RMS(Int)= 0.00067661 Iteration 2 RMS(Cart)= 0.00067714 RMS(Int)= 0.00022900 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00022900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08167 0.01548 0.00000 -0.00780 -0.00750 2.07417 R2 2.04057 0.00065 0.00000 0.00046 0.00046 2.04102 R3 2.62972 0.03580 0.00000 0.00355 0.00363 2.63335 R4 3.02821 0.08053 0.00000 0.15887 0.15905 3.18726 R5 2.99731 0.04337 0.00000 0.09738 0.09752 3.09483 R6 2.06339 0.00016 0.00000 -0.00062 -0.00062 2.06277 R7 2.64747 -0.01148 0.00000 -0.00010 -0.00037 2.64709 R8 2.06417 -0.00067 0.00000 -0.00261 -0.00261 2.06156 R9 2.62856 0.04096 0.00000 0.00995 0.00957 2.63812 R10 2.05808 0.02103 0.00000 -0.00878 -0.00890 2.04918 R11 2.04500 0.00352 0.00000 0.00024 0.00024 2.04524 R12 2.96133 0.08850 0.00000 0.16088 0.16074 3.12207 R13 2.95756 0.06978 0.00000 0.14404 0.14421 3.10176 R14 2.04393 -0.00082 0.00000 0.00288 0.00248 2.04641 R15 2.05110 0.01459 0.00000 -0.01513 -0.01500 2.03610 R16 2.62278 0.03066 0.00000 0.01126 0.01154 2.63432 R17 2.04618 0.02586 0.00000 -0.00730 -0.00735 2.03883 R18 2.05549 0.00559 0.00000 -0.00065 -0.00065 2.05484 A1 1.96856 -0.00509 0.00000 -0.00293 -0.00323 1.96533 A2 2.18590 0.00989 0.00000 0.00664 0.00661 2.19251 A3 1.65245 -0.00919 0.00000 0.01356 0.01345 1.66590 A4 2.12296 -0.00621 0.00000 -0.00705 -0.00722 2.11574 A5 1.77567 -0.01118 0.00000 -0.02812 -0.02793 1.74774 A6 1.40570 0.03149 0.00000 0.04046 0.04035 1.44605 A7 1.89228 0.00390 0.00000 -0.02529 -0.02507 1.86721 A8 2.08850 -0.00328 0.00000 -0.00457 -0.00456 2.08394 A9 2.15638 0.00154 0.00000 -0.00499 -0.00508 2.15130 A10 2.03677 0.00138 0.00000 0.00880 0.00879 2.04556 A11 2.03783 0.00387 0.00000 0.01117 0.01142 2.04924 A12 2.15241 -0.00322 0.00000 -0.00891 -0.00949 2.14292 A13 2.09275 -0.00077 0.00000 -0.00254 -0.00229 2.09045 A14 2.15686 0.00122 0.00000 -0.00353 -0.00427 2.15259 A15 2.12524 -0.00374 0.00000 -0.00659 -0.00673 2.11851 A16 1.52542 0.02556 0.00000 0.03181 0.03183 1.55725 A17 1.99315 0.00042 0.00000 0.00462 0.00455 1.99770 A18 1.72465 -0.01342 0.00000 0.00964 0.00970 1.73435 A19 1.58484 0.00156 0.00000 -0.00314 -0.00313 1.58171 A20 1.39893 0.01392 0.00000 -0.00946 -0.00955 1.38938 A21 2.03764 0.00040 0.00000 0.00851 0.00834 2.04598 A22 2.11454 0.00377 0.00000 -0.01425 -0.01451 2.10003 A23 2.13086 -0.00433 0.00000 0.00571 0.00614 2.13700 A24 1.29839 0.01352 0.00000 0.02868 0.02868 1.32708 A25 1.52982 -0.00265 0.00000 -0.02785 -0.02773 1.50209 A26 1.69507 0.00131 0.00000 -0.00155 -0.00122 1.69386 A27 1.73170 -0.00542 0.00000 0.01814 0.01811 1.74981 A28 1.34729 0.00862 0.00000 0.01308 0.01289 1.36019 A29 2.16695 -0.00140 0.00000 0.00041 0.00021 2.16717 A30 2.11803 -0.00187 0.00000 -0.00886 -0.00900 2.10903 A31 1.99454 0.00291 0.00000 0.00571 0.00551 2.00005 A32 1.40037 0.00447 0.00000 -0.01748 -0.01743 1.38293 D1 -1.42316 0.00090 0.00000 -0.00173 -0.00142 -1.42458 D2 1.83251 0.01530 0.00000 0.03182 0.03235 1.86486 D3 0.40630 -0.01662 0.00000 -0.02711 -0.02672 0.37959 D4 3.04643 -0.00983 0.00000 -0.03195 -0.03211 3.01432 D5 -0.15677 -0.01693 0.00000 -0.04676 -0.04681 -0.20357 D6 0.02841 0.00557 0.00000 0.00403 0.00402 0.03243 D7 3.10840 -0.00152 0.00000 -0.01077 -0.01068 3.09772 D8 -1.68244 -0.00062 0.00000 0.01234 0.01226 -1.67018 D9 1.39755 -0.00772 0.00000 -0.00246 -0.00244 1.39511 D10 0.19888 0.00837 0.00000 0.00895 0.00960 0.20848 D11 2.19647 -0.00141 0.00000 0.00433 0.00450 2.20097 D12 -1.98247 -0.00248 0.00000 0.00488 0.00426 -1.97821 D13 -0.94577 0.00753 0.00000 0.02204 0.02201 -0.92376 D14 -3.09734 0.00850 0.00000 0.01742 0.01735 -3.07999 D15 0.02246 0.00198 0.00000 0.00289 0.00270 0.02516 D16 -0.01566 0.00144 0.00000 0.00260 0.00253 -0.01314 D17 3.10414 -0.00507 0.00000 -0.01193 -0.01212 3.09202 D18 0.11634 0.01669 0.00000 0.05007 0.04992 0.16627 D19 3.11492 -0.00212 0.00000 0.00118 0.00134 3.11625 D20 -1.60906 0.01576 0.00000 0.01755 0.01744 -1.59162 D21 -3.04769 0.01004 0.00000 0.03526 0.03510 -3.01259 D22 -0.04912 -0.00877 0.00000 -0.01362 -0.01349 -0.06260 D23 1.51009 0.00910 0.00000 0.00274 0.00262 1.51271 D24 -1.48062 -0.02234 0.00000 -0.05039 -0.05009 -1.53071 D25 1.79422 -0.00449 0.00000 -0.00406 -0.00377 1.79045 D26 0.13805 -0.00008 0.00000 -0.00593 -0.00572 0.13233 D27 1.95684 0.00214 0.00000 -0.00037 -0.00030 1.95653 D28 -0.20019 -0.00244 0.00000 -0.00222 -0.00216 -0.20235 D29 -2.20116 -0.00198 0.00000 -0.00719 -0.00706 -2.20823 D30 2.00548 -0.00621 0.00000 0.00157 0.00169 2.00717 D31 -0.20073 -0.00363 0.00000 -0.00339 -0.00327 -0.20400 D32 -2.17248 -0.00828 0.00000 -0.00707 -0.00711 -2.17958 D33 1.39734 0.00200 0.00000 0.02987 0.02955 1.42688 D34 -1.72610 0.01175 0.00000 0.03184 0.03142 -1.69468 D35 -1.26445 -0.00396 0.00000 -0.01077 -0.01052 -1.27496 D36 1.85881 -0.01371 0.00000 -0.01297 -0.01266 1.84614 D37 1.29463 -0.00168 0.00000 -0.01167 -0.01173 1.28290 D38 -3.13409 -0.00796 0.00000 0.01002 0.01014 -3.12395 D39 -0.08963 -0.01253 0.00000 -0.02596 -0.02592 -0.11555 D40 -1.82782 0.00853 0.00000 -0.00961 -0.00976 -1.83759 D41 0.02664 0.00225 0.00000 0.01208 0.01211 0.03875 D42 3.07109 -0.00232 0.00000 -0.02390 -0.02395 3.04715 D43 0.13898 -0.00002 0.00000 -0.00568 -0.00546 0.13352 D44 -1.69679 0.00288 0.00000 -0.01742 -0.01762 -1.71441 D45 1.53578 0.00738 0.00000 0.01699 0.01713 1.55292 Item Value Threshold Converged? Maximum Force 0.088502 0.000450 NO RMS Force 0.018616 0.000300 NO Maximum Displacement 0.146543 0.001800 NO RMS Displacement 0.031358 0.001200 NO Predicted change in Energy=-4.430629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543228 -0.275575 -0.727416 2 1 0 -1.137450 -1.295036 -0.755186 3 1 0 -2.607767 -0.247409 -0.907698 4 6 0 -0.791409 0.895564 -0.656227 5 1 0 -1.292053 1.860554 -0.754569 6 6 0 0.580592 0.911775 -0.374202 7 1 0 1.063224 1.885918 -0.283423 8 6 0 1.323566 -0.251938 -0.167618 9 1 0 0.936270 -1.247320 -0.354963 10 1 0 2.387726 -0.214244 0.026049 11 6 0 -0.925836 -1.037621 0.944175 12 1 0 -1.430456 -1.966590 0.709489 13 1 0 -1.523153 -0.140940 0.953708 14 6 0 0.445296 -1.025483 1.195477 15 1 0 1.006880 -0.140121 1.450011 16 1 0 1.007377 -1.953665 1.265618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097601 0.000000 3 H 1.080064 1.811798 0.000000 4 C 1.393508 2.219969 2.160736 0.000000 5 H 2.151017 3.159375 2.489590 1.091569 0.000000 6 C 2.458692 2.822557 3.434233 1.400781 2.133462 7 H 3.415080 3.896664 4.291500 2.135286 2.402072 8 C 2.921034 2.736766 4.000389 2.455324 3.413004 9 H 2.689037 2.112527 3.723646 2.769041 3.844996 10 H 4.002982 3.768992 5.082118 3.435705 4.295919 11 C 1.938067 1.731724 2.623501 2.513277 3.379241 12 H 2.221924 1.637715 2.637601 3.235041 4.099958 13 H 1.686626 2.097861 2.156978 2.049800 2.641514 14 C 2.866026 2.526426 3.788130 2.940861 3.892334 15 H 3.355978 3.285555 4.316941 2.956811 3.761379 16 H 3.646061 3.019556 4.550151 3.879075 4.890481 6 7 8 9 10 6 C 0.000000 7 H 1.090930 0.000000 8 C 1.396035 2.156760 0.000000 9 H 2.188280 3.136625 1.084381 0.000000 10 H 2.166529 2.502150 1.082295 1.821851 0.000000 11 C 2.794206 3.743052 2.629295 2.280170 3.535619 12 H 3.674736 4.695331 3.360653 2.692917 4.256327 13 H 2.701350 3.511124 3.061618 2.997576 4.020062 14 C 2.497030 3.323436 1.796596 1.641381 2.408050 15 H 2.148479 2.666984 1.652126 2.118681 1.984918 16 H 3.328949 4.140657 2.247225 1.769255 2.543124 11 12 13 14 15 11 C 0.000000 12 H 1.082914 0.000000 13 H 1.077458 1.844244 0.000000 14 C 1.394024 2.154139 2.171557 0.000000 15 H 2.190153 3.134481 2.578252 1.078902 0.000000 16 H 2.163279 2.500496 3.128393 1.087372 1.822894 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 1.495001 -0.365678 0.433930 2 1 0 0.859603 -0.940601 1.119831 3 1 0 2.499627 -0.757368 0.371927 4 6 0 1.152430 0.842987 -0.169096 5 1 0 1.905440 1.389406 -0.739994 6 6 0 -0.147288 1.365310 -0.159143 7 1 0 -0.321201 2.290067 -0.711146 8 6 0 -1.211775 0.731265 0.484106 9 1 0 -1.087611 -0.121679 1.142097 10 1 0 -2.202457 1.166859 0.497173 11 6 0 0.062429 -1.414977 -0.342479 12 1 0 0.326733 -2.250471 0.293756 13 1 0 0.835889 -1.014273 -0.976602 14 6 0 -1.225274 -0.882260 -0.305901 15 1 0 -1.559633 -0.062469 -0.922485 16 1 0 -2.009527 -1.359355 0.276942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8470050 4.3073754 2.6125485 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 148.1652001282 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 0.008248 -0.001907 0.034917 Ang= 4.12 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) = 0.238940741206 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008038702 0.000005009 -0.025580107 2 1 0.001809452 -0.003107120 -0.048088707 3 1 -0.001020916 0.000440980 0.003137592 4 6 0.020223932 0.017451271 -0.023021677 5 1 -0.001436786 -0.000886549 -0.000912757 6 6 -0.012972974 0.023397191 -0.032204472 7 1 0.001442248 -0.001392177 -0.000039224 8 6 0.009175804 0.001593572 -0.027225888 9 1 0.017536349 -0.014654181 -0.064203914 10 1 0.002616069 0.001944778 -0.002505322 11 6 -0.017876715 -0.012386697 0.027561019 12 1 -0.002428052 -0.008411914 0.018842351 13 1 -0.016449117 0.002814490 0.062786199 14 6 0.001380711 -0.007875796 0.029700149 15 1 -0.005233723 0.007079414 0.069725657 16 1 -0.004804983 -0.006012273 0.012029101 ------------------------------------------------------------------- Cartesian Forces: Max 0.069725657 RMS 0.022137335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068639658 RMS 0.013881062 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. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04364 0.00185 0.00813 0.01001 0.01214 Eigenvalues --- 0.01410 0.01617 0.02552 0.02609 0.03118 Eigenvalues --- 0.03549 0.03882 0.04153 0.04638 0.05154 Eigenvalues --- 0.05731 0.06666 0.06986 0.07678 0.07926 Eigenvalues --- 0.09370 0.10039 0.10810 0.11493 0.12331 Eigenvalues --- 0.13419 0.15106 0.16878 0.19078 0.21518 Eigenvalues --- 0.23284 0.25404 0.26078 0.27091 0.28173 Eigenvalues --- 0.28624 0.28885 0.34575 0.36326 0.72107 Eigenvalues --- 0.73031 0.80347 Eigenvectors required to have negative eigenvalues: A3 R4 D33 A25 R7 1 0.26442 -0.26211 0.24112 -0.23674 -0.22805 D5 D42 D2 D40 D4 1 -0.22446 -0.22157 0.21946 -0.20834 -0.19432 RFO step: Lambda0=1.114693844D-03 Lambda=-8.25972259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.03025975 RMS(Int)= 0.00060415 Iteration 2 RMS(Cart)= 0.00057959 RMS(Int)= 0.00023895 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00023895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07417 0.01029 0.00000 -0.00462 -0.00441 2.06976 R2 2.04102 0.00049 0.00000 0.00073 0.00073 2.04175 R3 2.63335 0.01986 0.00000 0.00364 0.00371 2.63706 R4 3.18726 0.06342 0.00000 0.14445 0.14466 3.33192 R5 3.09483 0.03523 0.00000 0.10422 0.10425 3.19908 R6 2.06277 -0.00004 0.00000 -0.00046 -0.00046 2.06231 R7 2.64709 -0.00894 0.00000 -0.01138 -0.01164 2.63545 R8 2.06156 -0.00061 0.00000 -0.00052 -0.00052 2.06104 R9 2.63812 0.02250 0.00000 0.00438 0.00403 2.64216 R10 2.04918 0.01423 0.00000 -0.00320 -0.00331 2.04588 R11 2.04524 0.00219 0.00000 -0.00054 -0.00054 2.04470 R12 3.12207 0.06864 0.00000 0.16442 0.16421 3.28628 R13 3.10176 0.05565 0.00000 0.14198 0.14218 3.24394 R14 2.04641 -0.00083 0.00000 -0.00015 -0.00042 2.04599 R15 2.03610 0.01028 0.00000 -0.00290 -0.00274 2.03336 R16 2.63432 0.01528 0.00000 0.00715 0.00740 2.64173 R17 2.03883 0.01718 0.00000 -0.00669 -0.00671 2.03212 R18 2.05484 0.00342 0.00000 -0.00012 -0.00012 2.05472 A1 1.96533 -0.00358 0.00000 -0.00182 -0.00197 1.96337 A2 2.19251 0.00649 0.00000 0.00123 0.00073 2.19324 A3 1.66590 -0.00562 0.00000 0.02768 0.02767 1.69357 A4 2.11574 -0.00429 0.00000 -0.00488 -0.00504 2.11070 A5 1.74774 -0.00864 0.00000 -0.03527 -0.03512 1.71262 A6 1.44605 0.02237 0.00000 0.04004 0.04003 1.48607 A7 1.86721 0.00153 0.00000 -0.03590 -0.03575 1.83146 A8 2.08394 -0.00240 0.00000 -0.00570 -0.00568 2.07827 A9 2.15130 0.00104 0.00000 -0.00549 -0.00564 2.14566 A10 2.04556 0.00102 0.00000 0.01011 0.01011 2.05567 A11 2.04924 0.00286 0.00000 0.01089 0.01113 2.06037 A12 2.14292 -0.00233 0.00000 -0.00685 -0.00744 2.13548 A13 2.09045 -0.00069 0.00000 -0.00456 -0.00433 2.08612 A14 2.15259 0.00019 0.00000 -0.00533 -0.00600 2.14659 A15 2.11851 -0.00283 0.00000 -0.00486 -0.00497 2.11353 A16 1.55725 0.01831 0.00000 0.02581 0.02580 1.58305 A17 1.99770 0.00041 0.00000 0.00313 0.00306 2.00076 A18 1.73435 -0.00812 0.00000 0.01412 0.01420 1.74855 A19 1.58171 0.00083 0.00000 -0.00271 -0.00271 1.57900 A20 1.38938 0.00834 0.00000 -0.01617 -0.01624 1.37314 A21 2.04598 0.00036 0.00000 0.01304 0.01279 2.05877 A22 2.10003 0.00204 0.00000 -0.01485 -0.01504 2.08499 A23 2.13700 -0.00252 0.00000 0.00203 0.00240 2.13940 A24 1.32708 0.01049 0.00000 0.02174 0.02181 1.34889 A25 1.50209 -0.00310 0.00000 -0.03850 -0.03828 1.46381 A26 1.69386 0.00105 0.00000 -0.00096 -0.00074 1.69312 A27 1.74981 -0.00241 0.00000 0.02804 0.02802 1.77783 A28 1.36019 0.00615 0.00000 0.01194 0.01181 1.37200 A29 2.16717 -0.00123 0.00000 0.00209 0.00173 2.16889 A30 2.10903 -0.00151 0.00000 -0.01097 -0.01121 2.09783 A31 2.00005 0.00219 0.00000 0.00381 0.00343 2.00349 A32 1.38293 0.00195 0.00000 -0.02541 -0.02540 1.35753 D1 -1.42458 0.00062 0.00000 0.00112 0.00139 -1.42318 D2 1.86486 0.01164 0.00000 0.04340 0.04386 1.90872 D3 0.37959 -0.01213 0.00000 -0.02559 -0.02526 0.35432 D4 3.01432 -0.00810 0.00000 -0.04201 -0.04213 2.97219 D5 -0.20357 -0.01356 0.00000 -0.05888 -0.05887 -0.26245 D6 0.03243 0.00364 0.00000 0.00337 0.00336 0.03579 D7 3.09772 -0.00182 0.00000 -0.01350 -0.01339 3.08433 D8 -1.67018 0.00024 0.00000 0.02060 0.02044 -1.64974 D9 1.39511 -0.00521 0.00000 0.00373 0.00369 1.39880 D10 0.20848 0.00621 0.00000 0.00657 0.00736 0.21585 D11 2.20097 -0.00042 0.00000 0.00479 0.00483 2.20580 D12 -1.97821 -0.00144 0.00000 0.00659 0.00567 -1.97255 D13 -0.92376 0.00584 0.00000 0.02428 0.02441 -0.89935 D14 -3.07999 0.00658 0.00000 0.02035 0.02030 -3.05969 D15 0.02516 0.00134 0.00000 0.00375 0.00356 0.02873 D16 -0.01314 0.00110 0.00000 0.00319 0.00312 -0.01001 D17 3.09202 -0.00414 0.00000 -0.01340 -0.01362 3.07840 D18 0.16627 0.01371 0.00000 0.05219 0.05201 0.21828 D19 3.11625 -0.00093 0.00000 0.00596 0.00609 3.12234 D20 -1.59162 0.01124 0.00000 0.01859 0.01854 -1.57308 D21 -3.01259 0.00842 0.00000 0.03552 0.03534 -2.97725 D22 -0.06260 -0.00622 0.00000 -0.01070 -0.01059 -0.07319 D23 1.51271 0.00595 0.00000 0.00193 0.00187 1.51458 D24 -1.53071 -0.01718 0.00000 -0.04484 -0.04450 -1.57521 D25 1.79045 -0.00314 0.00000 -0.00079 -0.00055 1.78990 D26 0.13233 -0.00033 0.00000 -0.00506 -0.00490 0.12743 D27 1.95653 0.00121 0.00000 -0.00186 -0.00178 1.95475 D28 -0.20235 -0.00169 0.00000 -0.00265 -0.00261 -0.20496 D29 -2.20823 -0.00154 0.00000 -0.00658 -0.00649 -2.21472 D30 2.00717 -0.00415 0.00000 0.00573 0.00584 2.01301 D31 -0.20400 -0.00249 0.00000 -0.00428 -0.00420 -0.20819 D32 -2.17958 -0.00576 0.00000 -0.00510 -0.00521 -2.18479 D33 1.42688 0.00247 0.00000 0.04078 0.04048 1.46736 D34 -1.69468 0.00907 0.00000 0.02860 0.02817 -1.66651 D35 -1.27496 -0.00282 0.00000 -0.01992 -0.01985 -1.29481 D36 1.84614 -0.00951 0.00000 -0.00766 -0.00734 1.83880 D37 1.28290 -0.00192 0.00000 -0.01110 -0.01116 1.27174 D38 -3.12395 -0.00458 0.00000 0.02413 0.02423 -3.09971 D39 -0.11555 -0.00966 0.00000 -0.02422 -0.02415 -0.13970 D40 -1.83759 0.00499 0.00000 -0.02405 -0.02417 -1.86176 D41 0.03875 0.00233 0.00000 0.01118 0.01122 0.04997 D42 3.04715 -0.00275 0.00000 -0.03717 -0.03716 3.00998 D43 0.13352 -0.00025 0.00000 -0.00426 -0.00407 0.12946 D44 -1.71441 0.00071 0.00000 -0.02507 -0.02532 -1.73973 D45 1.55292 0.00574 0.00000 0.02159 0.02173 1.57465 Item Value Threshold Converged? Maximum Force 0.068640 0.000450 NO RMS Force 0.013881 0.000300 NO Maximum Displacement 0.140782 0.001800 NO RMS Displacement 0.030460 0.001200 NO Predicted change in Energy=-3.410907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527474 -0.272252 -0.731250 2 1 0 -1.117770 -1.285925 -0.796231 3 1 0 -2.594774 -0.246375 -0.897289 4 6 0 -0.780613 0.905446 -0.680592 5 1 0 -1.293960 1.863588 -0.777694 6 6 0 0.585962 0.925366 -0.403028 7 1 0 1.075583 1.895128 -0.306275 8 6 0 1.322508 -0.243097 -0.186069 9 1 0 0.939801 -1.231057 -0.408688 10 1 0 2.385852 -0.205033 0.010384 11 6 0 -0.940087 -1.046861 0.976491 12 1 0 -1.426063 -1.978966 0.717209 13 1 0 -1.546160 -0.159285 1.028207 14 6 0 0.436325 -1.033743 1.220533 15 1 0 0.990074 -0.161563 1.518935 16 1 0 0.990373 -1.967503 1.278580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095268 0.000000 3 H 1.080448 1.808982 0.000000 4 C 1.395471 2.220169 2.159821 0.000000 5 H 2.149069 3.154492 2.481605 1.091325 0.000000 6 C 2.451250 2.819063 3.425544 1.394620 2.134184 7 H 3.413802 3.894862 4.290321 2.136597 2.416188 8 C 2.901805 2.723003 3.981324 2.446799 3.410872 9 H 2.666608 2.094468 3.701560 2.756520 3.834408 10 H 3.983548 3.754240 5.062826 3.425947 4.294331 11 C 1.965049 1.797572 2.624845 2.565708 3.416592 12 H 2.240801 1.692883 2.640901 3.269600 4.125216 13 H 1.763178 2.186643 2.194244 2.153997 2.723398 14 C 2.871556 2.558543 3.780566 2.975847 3.921903 15 H 3.378407 3.326738 4.323941 3.018570 3.820020 16 H 3.640446 3.035400 4.533207 3.902382 4.911588 6 7 8 9 10 6 C 0.000000 7 H 1.090655 0.000000 8 C 1.398170 2.155789 0.000000 9 H 2.185268 3.130808 1.082631 0.000000 10 H 2.165252 2.495547 1.082008 1.821925 0.000000 11 C 2.849838 3.789949 2.667756 2.342355 3.564254 12 H 3.706524 4.723807 3.373988 2.724761 4.263465 13 H 2.787623 3.588174 3.116207 3.064859 4.061868 14 C 2.548813 3.364235 1.840916 1.716619 2.439646 15 H 2.244697 2.751124 1.739023 2.205011 2.055678 16 H 3.370467 4.175996 2.286720 1.841679 2.581082 11 12 13 14 15 11 C 0.000000 12 H 1.082690 0.000000 13 H 1.076006 1.849968 0.000000 14 C 1.397942 2.148318 2.175296 0.000000 15 H 2.191694 3.127848 2.583273 1.075351 0.000000 16 H 2.159981 2.480812 3.125114 1.087311 1.821864 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 1.446522 -0.484357 0.437522 2 1 0 0.780610 -0.961826 1.164293 3 1 0 2.405091 -0.978073 0.368545 4 6 0 1.229256 0.749523 -0.177031 5 1 0 2.033390 1.199822 -0.761489 6 6 0 -0.008539 1.392015 -0.171293 7 1 0 -0.109484 2.315922 -0.742025 8 6 0 -1.124120 0.861071 0.483270 9 1 0 -1.060571 0.036442 1.181868 10 1 0 -2.070469 1.385596 0.489553 11 6 0 -0.078394 -1.452162 -0.336689 12 1 0 0.106093 -2.277352 0.339508 13 1 0 0.709700 -1.167078 -1.011540 14 6 0 -1.311570 -0.794824 -0.298935 15 1 0 -1.590459 0.007544 -0.958333 16 1 0 -2.122828 -1.188599 0.308558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7065562 4.2842477 2.5752407 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 147.4198199851 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998899 0.007528 -0.001732 0.046271 Ang= 5.38 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) = 0.204312082112 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010093935 0.000458981 -0.018169252 2 1 0.001839854 -0.000059082 -0.040477024 3 1 -0.000764849 0.000510557 0.002963743 4 6 0.008193362 0.008942941 -0.017582358 5 1 -0.001072903 -0.000576651 -0.000844231 6 6 -0.002838710 0.013771708 -0.022734944 7 1 0.001097408 -0.001068509 -0.000186169 8 6 0.002196671 0.000910230 -0.018337094 9 1 0.014749528 -0.010169536 -0.052981158 10 1 0.001547119 0.001320288 -0.001209887 11 6 -0.008789371 -0.006139852 0.016775735 12 1 -0.003303792 -0.006775941 0.016970388 13 1 -0.013021393 0.000680780 0.051479059 14 6 -0.000746940 -0.002718377 0.018845859 15 1 -0.005517447 0.004774769 0.056256751 16 1 -0.003662473 -0.003862306 0.009230581 ------------------------------------------------------------------- Cartesian Forces: Max 0.056256751 RMS 0.017072483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051879978 RMS 0.010268144 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. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04283 0.00171 0.00810 0.00986 0.01212 Eigenvalues --- 0.01392 0.01614 0.02556 0.02604 0.03110 Eigenvalues --- 0.03541 0.03848 0.04129 0.04630 0.05141 Eigenvalues --- 0.05665 0.05955 0.06904 0.07620 0.07897 Eigenvalues --- 0.09296 0.09919 0.10760 0.11475 0.12350 Eigenvalues --- 0.13386 0.15038 0.16827 0.18914 0.21327 Eigenvalues --- 0.22924 0.25344 0.26063 0.27083 0.28160 Eigenvalues --- 0.28610 0.28881 0.34569 0.36175 0.71932 Eigenvalues --- 0.72929 0.80154 Eigenvectors required to have negative eigenvalues: R4 A3 D33 A25 R7 1 -0.26851 0.26401 0.23892 -0.23328 -0.22986 D5 D42 D2 D40 D4 1 -0.22216 -0.21984 0.21915 -0.20775 -0.19358 RFO step: Lambda0=8.284799896D-04 Lambda=-6.28265500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02893697 RMS(Int)= 0.00056694 Iteration 2 RMS(Cart)= 0.00052404 RMS(Int)= 0.00022559 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00022559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06976 0.00597 0.00000 -0.00748 -0.00724 2.06252 R2 2.04175 0.00031 0.00000 0.00097 0.00097 2.04272 R3 2.63706 0.01021 0.00000 -0.00305 -0.00294 2.63411 R4 3.33192 0.04898 0.00000 0.14947 0.14953 3.48146 R5 3.19908 0.02812 0.00000 0.10633 0.10651 3.30560 R6 2.06231 0.00007 0.00000 -0.00055 -0.00055 2.06176 R7 2.63545 -0.00265 0.00000 0.00519 0.00500 2.64045 R8 2.06104 -0.00047 0.00000 -0.00157 -0.00157 2.05947 R9 2.64216 0.01224 0.00000 -0.00018 -0.00048 2.64168 R10 2.04588 0.00863 0.00000 -0.00412 -0.00426 2.04161 R11 2.04470 0.00135 0.00000 0.00004 0.00004 2.04474 R12 3.28628 0.05188 0.00000 0.15781 0.15768 3.44395 R13 3.24394 0.04324 0.00000 0.14218 0.14232 3.38626 R14 2.04599 -0.00018 0.00000 0.00128 0.00095 2.04693 R15 2.03336 0.00576 0.00000 -0.00833 -0.00823 2.02513 R16 2.64173 0.00744 0.00000 0.00031 0.00049 2.64222 R17 2.03212 0.01099 0.00000 -0.00172 -0.00174 2.03038 R18 2.05472 0.00194 0.00000 -0.00041 -0.00041 2.05431 A1 1.96337 -0.00258 0.00000 -0.00273 -0.00286 1.96050 A2 2.19324 0.00419 0.00000 0.00013 -0.00030 2.19294 A3 1.69357 -0.00260 0.00000 0.02867 0.02863 1.72220 A4 2.11070 -0.00297 0.00000 -0.00401 -0.00416 2.10655 A5 1.71262 -0.00644 0.00000 -0.03204 -0.03189 1.68073 A6 1.48607 0.01511 0.00000 0.03411 0.03405 1.52012 A7 1.83146 -0.00085 0.00000 -0.04079 -0.04050 1.79096 A8 2.07827 -0.00147 0.00000 -0.00120 -0.00117 2.07709 A9 2.14566 0.00023 0.00000 -0.00579 -0.00593 2.13973 A10 2.05567 0.00091 0.00000 0.00570 0.00571 2.06138 A11 2.06037 0.00225 0.00000 0.00693 0.00715 2.06752 A12 2.13548 -0.00216 0.00000 -0.00758 -0.00816 2.12731 A13 2.08612 -0.00029 0.00000 -0.00019 0.00002 2.08614 A14 2.14659 -0.00040 0.00000 -0.00737 -0.00816 2.13843 A15 2.11353 -0.00199 0.00000 -0.00359 -0.00366 2.10987 A16 1.58305 0.01227 0.00000 0.02131 0.02142 1.60447 A17 2.00076 0.00021 0.00000 0.00186 0.00179 2.00255 A18 1.74855 -0.00354 0.00000 0.02305 0.02313 1.77168 A19 1.57900 0.00015 0.00000 -0.00520 -0.00527 1.57373 A20 1.37314 0.00382 0.00000 -0.02289 -0.02304 1.35010 A21 2.05877 -0.00012 0.00000 0.00538 0.00513 2.06390 A22 2.08499 0.00084 0.00000 -0.00998 -0.01011 2.07487 A23 2.13940 -0.00074 0.00000 0.00476 0.00490 2.14430 A24 1.34889 0.00817 0.00000 0.02164 0.02156 1.37045 A25 1.46381 -0.00337 0.00000 -0.04058 -0.04047 1.42334 A26 1.69312 0.00104 0.00000 0.00124 0.00152 1.69463 A27 1.77783 0.00008 0.00000 0.03123 0.03125 1.80908 A28 1.37200 0.00394 0.00000 0.00826 0.00809 1.38009 A29 2.16889 -0.00113 0.00000 -0.00208 -0.00259 2.16630 A30 2.09783 -0.00112 0.00000 -0.00768 -0.00787 2.08996 A31 2.00349 0.00143 0.00000 0.00255 0.00221 2.00570 A32 1.35753 -0.00046 0.00000 -0.03051 -0.03048 1.32705 D1 -1.42318 0.00034 0.00000 0.00088 0.00118 -1.42200 D2 1.90872 0.00880 0.00000 0.04053 0.04092 1.94964 D3 0.35432 -0.00848 0.00000 -0.02216 -0.02185 0.33247 D4 2.97219 -0.00685 0.00000 -0.04185 -0.04191 2.93029 D5 -0.26245 -0.01106 0.00000 -0.05811 -0.05808 -0.32053 D6 0.03579 0.00214 0.00000 0.00072 0.00073 0.03652 D7 3.08433 -0.00207 0.00000 -0.01554 -0.01544 3.06889 D8 -1.64974 0.00063 0.00000 0.01776 0.01767 -1.63207 D9 1.39880 -0.00357 0.00000 0.00150 0.00149 1.40030 D10 0.21585 0.00471 0.00000 0.00922 0.01000 0.22585 D11 2.20580 0.00023 0.00000 0.00610 0.00616 2.21197 D12 -1.97255 -0.00092 0.00000 0.00645 0.00574 -1.96681 D13 -0.89935 0.00424 0.00000 0.01819 0.01835 -0.88101 D14 -3.05969 0.00499 0.00000 0.01924 0.01917 -3.04052 D15 0.02873 0.00067 0.00000 0.00065 0.00052 0.02924 D16 -0.01001 0.00071 0.00000 0.00283 0.00279 -0.00722 D17 3.07840 -0.00360 0.00000 -0.01575 -0.01585 3.06255 D18 0.21828 0.01152 0.00000 0.05825 0.05808 0.27636 D19 3.12234 0.00011 0.00000 0.01076 0.01082 3.13316 D20 -1.57308 0.00765 0.00000 0.01746 0.01742 -1.55566 D21 -2.97725 0.00722 0.00000 0.03961 0.03944 -2.93781 D22 -0.07319 -0.00420 0.00000 -0.00789 -0.00781 -0.08100 D23 1.51458 0.00334 0.00000 -0.00119 -0.00122 1.51336 D24 -1.57521 -0.01290 0.00000 -0.04477 -0.04445 -1.61966 D25 1.78990 -0.00189 0.00000 0.00051 0.00072 1.79062 D26 0.12743 -0.00042 0.00000 -0.00506 -0.00487 0.12256 D27 1.95475 0.00072 0.00000 -0.00117 -0.00105 1.95370 D28 -0.20496 -0.00115 0.00000 -0.00150 -0.00151 -0.20647 D29 -2.21472 -0.00106 0.00000 -0.00450 -0.00444 -2.21916 D30 2.01301 -0.00246 0.00000 0.00554 0.00562 2.01863 D31 -0.20819 -0.00164 0.00000 -0.00250 -0.00247 -0.21066 D32 -2.18479 -0.00367 0.00000 -0.00227 -0.00239 -2.18718 D33 1.46736 0.00322 0.00000 0.04761 0.04737 1.51474 D34 -1.66651 0.00671 0.00000 0.02388 0.02363 -1.64288 D35 -1.29481 -0.00203 0.00000 -0.02271 -0.02250 -1.31732 D36 1.83880 -0.00563 0.00000 0.00174 0.00218 1.84098 D37 1.27174 -0.00193 0.00000 -0.00748 -0.00758 1.26416 D38 -3.09971 -0.00146 0.00000 0.03224 0.03227 -3.06744 D39 -0.13970 -0.00705 0.00000 -0.01751 -0.01750 -0.15721 D40 -1.86176 0.00172 0.00000 -0.03235 -0.03248 -1.89424 D41 0.04997 0.00220 0.00000 0.00737 0.00737 0.05734 D42 3.00998 -0.00340 0.00000 -0.04239 -0.04240 2.96758 D43 0.12946 -0.00038 0.00000 -0.00471 -0.00449 0.12496 D44 -1.73973 -0.00129 0.00000 -0.02970 -0.02985 -1.76958 D45 1.57465 0.00425 0.00000 0.01858 0.01868 1.59333 Item Value Threshold Converged? Maximum Force 0.051880 0.000450 NO RMS Force 0.010268 0.000300 NO Maximum Displacement 0.140634 0.001800 NO RMS Displacement 0.029088 0.001200 NO Predicted change in Energy=-2.612263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513839 -0.270314 -0.736707 2 1 0 -1.101665 -1.275617 -0.840224 3 1 0 -2.584178 -0.247898 -0.886202 4 6 0 -0.774987 0.911227 -0.704285 5 1 0 -1.297259 1.864569 -0.797719 6 6 0 0.594807 0.935175 -0.429608 7 1 0 1.087039 1.902043 -0.326714 8 6 0 1.322863 -0.236259 -0.201918 9 1 0 0.946537 -1.214341 -0.464493 10 1 0 2.384909 -0.199435 0.001785 11 6 0 -0.950355 -1.051552 1.005288 12 1 0 -1.425092 -1.984253 0.726011 13 1 0 -1.564690 -0.178883 1.102627 14 6 0 0.427658 -1.039451 1.241731 15 1 0 0.972601 -0.179716 1.585674 16 1 0 0.975230 -1.977428 1.287979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091438 0.000000 3 H 1.080960 1.804484 0.000000 4 C 1.393913 2.215284 2.156348 0.000000 5 H 2.146707 3.146558 2.475178 1.091035 0.000000 6 C 2.448245 2.816775 3.422585 1.397268 2.139905 7 H 3.413473 3.892511 4.291050 2.142760 2.430664 8 C 2.886874 2.714044 3.966529 2.443373 3.410791 9 H 2.649290 2.083281 3.684806 2.745757 3.824309 10 H 3.968707 3.744776 5.048038 3.423017 4.296239 11 C 1.990577 1.865211 2.625447 2.608812 3.446003 12 H 2.254997 1.749246 2.637734 3.294266 4.141440 13 H 1.842307 2.278571 2.235970 2.253198 2.803307 14 C 2.876665 2.594058 3.771712 3.006406 3.945633 15 H 3.403534 3.374694 4.331916 3.080281 3.874522 16 H 3.634427 3.055369 4.515276 3.921314 4.926994 6 7 8 9 10 6 C 0.000000 7 H 1.089823 0.000000 8 C 1.397915 2.154884 0.000000 9 H 2.178382 3.122591 1.080375 0.000000 10 H 2.162846 2.491703 1.082031 1.821089 0.000000 11 C 2.897161 3.827393 2.699921 2.405193 3.585681 12 H 3.733431 4.745770 3.386413 2.763094 4.269214 13 H 2.872682 3.661275 3.169084 3.135968 4.100196 14 C 2.592385 3.398116 1.878997 1.791932 2.464534 15 H 2.333896 2.829142 1.822461 2.296587 2.122194 16 H 3.402658 4.203573 2.317824 1.911617 2.608208 11 12 13 14 15 11 C 0.000000 12 H 1.083191 0.000000 13 H 1.071650 1.849511 0.000000 14 C 1.398203 2.142732 2.174713 0.000000 15 H 2.189682 3.121587 2.582863 1.074432 0.000000 16 H 2.155235 2.465238 3.117741 1.087094 1.822195 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 1.373082 -0.639445 0.441071 2 1 0 0.681876 -0.997217 1.206232 3 1 0 2.256188 -1.258015 0.363801 4 6 0 1.318911 0.604885 -0.184789 5 1 0 2.169283 0.932994 -0.784430 6 6 0 0.169398 1.399224 -0.182531 7 1 0 0.170181 2.315591 -0.772433 8 6 0 -0.996959 1.008373 0.481556 9 1 0 -1.008188 0.220783 1.221007 10 1 0 -1.875600 1.639861 0.479267 11 6 0 -0.267556 -1.460955 -0.330823 12 1 0 -0.177288 -2.275687 0.377249 13 1 0 0.519870 -1.318837 -1.043702 14 6 0 -1.408988 -0.654437 -0.290406 15 1 0 -1.615980 0.132591 -0.991937 16 1 0 -2.247669 -0.937939 0.340478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171493 4.2351523 2.5422122 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 146.7677642813 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998121 0.006832 -0.002535 0.060838 Ang= 7.03 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) = 0.177809492921 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009784030 0.000696519 -0.013344146 2 1 0.002095192 0.001187999 -0.033333590 3 1 -0.000659588 0.000521891 0.002758590 4 6 0.005588146 0.004311434 -0.012076055 5 1 -0.000545326 -0.000397459 -0.000721295 6 6 -0.001280935 0.007270937 -0.016450020 7 1 0.000667387 -0.000754336 -0.000338454 8 6 -0.001826935 0.001008520 -0.012822447 9 1 0.012273775 -0.007592004 -0.043075630 10 1 0.000791412 0.000816164 -0.000226406 11 6 -0.002767657 -0.003448155 0.008325483 12 1 -0.003755756 -0.005467062 0.015319832 13 1 -0.010875095 0.000490216 0.042004312 14 6 -0.001431943 0.000930347 0.012147978 15 1 -0.005519437 0.002766615 0.044902671 16 1 -0.002537273 -0.002341626 0.006929177 ------------------------------------------------------------------- Cartesian Forces: Max 0.044902671 RMS 0.013440852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038945128 RMS 0.007681795 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. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04320 0.00176 0.00806 0.00991 0.01209 Eigenvalues --- 0.01402 0.01611 0.02551 0.02602 0.03103 Eigenvalues --- 0.03531 0.03841 0.04098 0.04620 0.05079 Eigenvalues --- 0.05539 0.05681 0.06840 0.07552 0.07828 Eigenvalues --- 0.09216 0.09817 0.10678 0.11448 0.12345 Eigenvalues --- 0.13338 0.14984 0.16777 0.18707 0.21127 Eigenvalues --- 0.22819 0.25235 0.26020 0.27072 0.28145 Eigenvalues --- 0.28594 0.28876 0.34210 0.36009 0.71787 Eigenvalues --- 0.72829 0.80145 Eigenvectors required to have negative eigenvalues: A3 R4 D33 R7 A25 1 -0.26458 0.25925 -0.23809 0.23501 0.23184 D5 D2 D42 D40 D4 1 0.22220 -0.21979 0.21883 0.20886 0.19385 RFO step: Lambda0=3.297091311D-05 Lambda=-4.69509929D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.02756756 RMS(Int)= 0.00044761 Iteration 2 RMS(Cart)= 0.00042338 RMS(Int)= 0.00016691 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06252 0.00389 0.00000 -0.00719 -0.00695 2.05557 R2 2.04272 0.00028 0.00000 0.00108 0.00108 2.04380 R3 2.63411 0.00488 0.00000 -0.01485 -0.01473 2.61938 R4 3.48146 0.03738 0.00000 0.15762 0.15757 3.63903 R5 3.30560 0.02236 0.00000 0.10889 0.10916 3.41476 R6 2.06176 -0.00002 0.00000 0.00044 0.00044 2.06219 R7 2.64045 -0.00329 0.00000 0.01226 0.01219 2.65265 R8 2.05947 -0.00040 0.00000 -0.00138 -0.00138 2.05809 R9 2.64168 0.00584 0.00000 -0.00966 -0.00985 2.63182 R10 2.04161 0.00552 0.00000 -0.00364 -0.00376 2.03785 R11 2.04474 0.00076 0.00000 0.00056 0.00056 2.04531 R12 3.44395 0.03895 0.00000 0.15670 0.15666 3.60061 R13 3.38626 0.03337 0.00000 0.14627 0.14633 3.53259 R14 2.04693 0.00009 0.00000 -0.00032 -0.00071 2.04622 R15 2.02513 0.00423 0.00000 -0.00297 -0.00295 2.02218 R16 2.64222 0.00289 0.00000 -0.01178 -0.01172 2.63050 R17 2.03038 0.00663 0.00000 -0.00318 -0.00323 2.02715 R18 2.05431 0.00104 0.00000 -0.00125 -0.00125 2.05306 A1 1.96050 -0.00170 0.00000 -0.00288 -0.00305 1.95745 A2 2.19294 0.00234 0.00000 -0.00038 -0.00037 2.19257 A3 1.72220 -0.00059 0.00000 0.01262 0.01262 1.73482 A4 2.10655 -0.00186 0.00000 -0.00101 -0.00106 2.10548 A5 1.68073 -0.00495 0.00000 -0.02138 -0.02127 1.65947 A6 1.52012 0.00999 0.00000 0.02463 0.02451 1.54462 A7 1.79096 -0.00200 0.00000 -0.02919 -0.02882 1.76214 A8 2.07709 -0.00083 0.00000 0.00203 0.00204 2.07913 A9 2.13973 0.00016 0.00000 -0.00148 -0.00154 2.13819 A10 2.06138 0.00038 0.00000 -0.00166 -0.00166 2.05971 A11 2.06752 0.00124 0.00000 0.00049 0.00063 2.06815 A12 2.12731 -0.00131 0.00000 -0.00449 -0.00490 2.12241 A13 2.08614 -0.00014 0.00000 0.00289 0.00302 2.08916 A14 2.13843 -0.00061 0.00000 -0.00562 -0.00628 2.13216 A15 2.10987 -0.00140 0.00000 -0.00164 -0.00162 2.10825 A16 1.60447 0.00809 0.00000 0.01922 0.01930 1.62377 A17 2.00255 -0.00001 0.00000 -0.00154 -0.00152 2.00103 A18 1.77168 -0.00076 0.00000 0.02189 0.02195 1.79362 A19 1.57373 -0.00038 0.00000 -0.00969 -0.00975 1.56398 A20 1.35010 0.00077 0.00000 -0.02224 -0.02234 1.32776 A21 2.06390 -0.00023 0.00000 -0.00947 -0.00956 2.05433 A22 2.07487 0.00073 0.00000 0.00568 0.00562 2.08049 A23 2.14430 -0.00048 0.00000 0.00351 0.00349 2.14779 A24 1.37045 0.00603 0.00000 0.02229 0.02192 1.39237 A25 1.42334 -0.00357 0.00000 -0.02645 -0.02650 1.39684 A26 1.69463 0.00071 0.00000 0.00192 0.00212 1.69675 A27 1.80908 0.00180 0.00000 0.02813 0.02820 1.83729 A28 1.38009 0.00231 0.00000 0.00209 0.00195 1.38203 A29 2.16630 -0.00129 0.00000 -0.00626 -0.00666 2.15964 A30 2.08996 -0.00055 0.00000 0.00045 0.00038 2.09035 A31 2.00570 0.00081 0.00000 -0.00129 -0.00144 2.00426 A32 1.32705 -0.00185 0.00000 -0.02710 -0.02717 1.29989 D1 -1.42200 0.00021 0.00000 0.00067 0.00091 -1.42110 D2 1.94964 0.00651 0.00000 0.02173 0.02198 1.97162 D3 0.33247 -0.00593 0.00000 -0.01800 -0.01772 0.31475 D4 2.93029 -0.00558 0.00000 -0.02571 -0.02573 2.90456 D5 -0.32053 -0.00871 0.00000 -0.03794 -0.03794 -0.35846 D6 0.03652 0.00113 0.00000 -0.00282 -0.00278 0.03374 D7 3.06889 -0.00200 0.00000 -0.01504 -0.01499 3.05390 D8 -1.63207 0.00099 0.00000 0.00749 0.00746 -1.62462 D9 1.40030 -0.00214 0.00000 -0.00474 -0.00475 1.39555 D10 0.22585 0.00352 0.00000 0.01168 0.01215 0.23800 D11 2.21197 0.00059 0.00000 0.00648 0.00665 2.21861 D12 -1.96681 -0.00034 0.00000 0.00774 0.00755 -1.95925 D13 -0.88101 0.00304 0.00000 0.00339 0.00349 -0.87751 D14 -3.04052 0.00371 0.00000 0.01533 0.01526 -3.02526 D15 0.02924 0.00034 0.00000 -0.00259 -0.00264 0.02661 D16 -0.00722 0.00053 0.00000 0.00342 0.00341 -0.00381 D17 3.06255 -0.00284 0.00000 -0.01450 -0.01450 3.04805 D18 0.27636 0.00939 0.00000 0.05354 0.05347 0.32983 D19 3.13316 0.00068 0.00000 0.01536 0.01539 -3.13463 D20 -1.55566 0.00502 0.00000 0.01549 0.01548 -1.54018 D21 -2.93781 0.00604 0.00000 0.03534 0.03526 -2.90255 D22 -0.08100 -0.00267 0.00000 -0.00285 -0.00282 -0.08383 D23 1.51336 0.00167 0.00000 -0.00271 -0.00273 1.51063 D24 -1.61966 -0.00962 0.00000 -0.04112 -0.04089 -1.66055 D25 1.79062 -0.00121 0.00000 -0.00513 -0.00501 1.78561 D26 0.12256 -0.00041 0.00000 -0.00437 -0.00418 0.11838 D27 1.95370 0.00058 0.00000 0.00087 0.00098 1.95468 D28 -0.20647 -0.00082 0.00000 -0.00231 -0.00236 -0.20883 D29 -2.21916 -0.00064 0.00000 -0.00071 -0.00067 -2.21983 D30 2.01863 -0.00163 0.00000 0.00071 0.00072 2.01935 D31 -0.21066 -0.00114 0.00000 -0.00299 -0.00303 -0.21369 D32 -2.18718 -0.00221 0.00000 0.00095 0.00087 -2.18632 D33 1.51474 0.00359 0.00000 0.03508 0.03497 1.54971 D34 -1.64288 0.00496 0.00000 0.01571 0.01573 -1.62715 D35 -1.31732 -0.00178 0.00000 -0.01567 -0.01522 -1.33253 D36 1.84098 -0.00322 0.00000 0.00451 0.00480 1.84578 D37 1.26416 -0.00185 0.00000 -0.00394 -0.00403 1.26012 D38 -3.06744 0.00048 0.00000 0.03086 0.03082 -3.03662 D39 -0.15721 -0.00489 0.00000 -0.00744 -0.00748 -0.16468 D40 -1.89424 -0.00041 0.00000 -0.02437 -0.02448 -1.91872 D41 0.05734 0.00192 0.00000 0.01043 0.01038 0.06772 D42 2.96758 -0.00345 0.00000 -0.02787 -0.02792 2.93966 D43 0.12496 -0.00033 0.00000 -0.00397 -0.00376 0.12120 D44 -1.76958 -0.00207 0.00000 -0.02583 -0.02577 -1.79535 D45 1.59333 0.00321 0.00000 0.01056 0.01056 1.60389 Item Value Threshold Converged? Maximum Force 0.038945 0.000450 NO RMS Force 0.007682 0.000300 NO Maximum Displacement 0.131178 0.001800 NO RMS Displacement 0.027680 0.001200 NO Predicted change in Energy=-1.959022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505793 -0.263982 -0.751383 2 1 0 -1.095649 -1.263026 -0.881443 3 1 0 -2.578729 -0.242901 -0.885838 4 6 0 -0.773562 0.912723 -0.728433 5 1 0 -1.297357 1.866042 -0.816093 6 6 0 0.602893 0.939517 -0.454415 7 1 0 1.092039 1.906327 -0.344252 8 6 0 1.322994 -0.228989 -0.218480 9 1 0 0.958191 -1.198526 -0.518195 10 1 0 2.382849 -0.192562 -0.002107 11 6 0 -0.951640 -1.060116 1.037237 12 1 0 -1.429530 -1.985465 0.740868 13 1 0 -1.573674 -0.199888 1.172044 14 6 0 0.421368 -1.047742 1.266073 15 1 0 0.953683 -0.199461 1.650513 16 1 0 0.971495 -1.984084 1.297129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 H 1.081533 1.800055 0.000000 4 C 1.386119 2.204776 2.149156 0.000000 5 H 2.141176 3.136243 2.468688 1.091266 0.000000 6 C 2.446049 2.813999 3.421543 1.403720 2.144810 7 H 3.409505 3.888360 4.288010 2.148327 2.435871 8 C 2.878758 2.712672 3.958409 2.441128 3.407717 9 H 2.645557 2.086713 3.682144 2.738712 3.816781 10 H 3.960815 3.744206 5.039918 3.422300 4.294688 11 C 2.034718 1.934747 2.648296 2.653563 3.480913 12 H 2.279502 1.807011 2.646385 3.314911 4.156405 13 H 1.925691 2.361266 2.290603 2.343052 2.880470 14 C 2.897993 2.638090 3.778766 3.041272 3.972351 15 H 3.438356 3.426622 4.348896 3.143201 3.926529 16 H 3.645835 3.088558 4.516764 3.942032 4.943366 6 7 8 9 10 6 C 0.000000 7 H 1.089092 0.000000 8 C 1.392701 2.151448 0.000000 9 H 2.168301 3.112600 1.078384 0.000000 10 H 2.157412 2.487687 1.082330 1.818780 0.000000 11 C 2.939410 3.858098 2.727922 2.466979 3.598848 12 H 3.756988 4.762545 3.403226 2.811713 4.277938 13 H 2.946363 3.720392 3.213268 3.203830 4.127077 14 C 2.634811 3.430666 1.920205 1.869366 2.487373 15 H 2.418893 2.903889 1.905361 2.387770 2.184884 16 H 3.428005 4.224211 2.345418 1.978050 2.624783 11 12 13 14 15 11 C 0.000000 12 H 1.082814 0.000000 13 H 1.070089 1.842546 0.000000 14 C 1.392003 2.140325 2.169768 0.000000 15 H 2.178782 3.113996 2.572250 1.072723 0.000000 16 H 2.149352 2.464620 3.110770 1.086435 1.819362 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 1.255064 -0.846279 0.443425 2 1 0 0.543527 -1.057976 1.238486 3 1 0 2.010085 -1.615733 0.356266 4 6 0 1.413186 0.373974 -0.194779 5 1 0 2.296252 0.538836 -0.814358 6 6 0 0.414813 1.360727 -0.193960 7 1 0 0.562059 2.249384 -0.806110 8 6 0 -0.790001 1.179447 0.480707 9 1 0 -0.906873 0.442122 1.258913 10 1 0 -1.553429 1.946543 0.467305 11 6 0 -0.541872 -1.415659 -0.322672 12 1 0 -0.566913 -2.215651 0.406623 13 1 0 0.224680 -1.446362 -1.068692 14 6 0 -1.519783 -0.425983 -0.279029 15 1 0 -1.620229 0.345337 -1.017752 16 1 0 -2.377603 -0.543859 0.377165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5701219 4.1424348 2.5044078 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 146.1285930347 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996246 0.006439 -0.004764 0.086199 Ang= 9.93 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) = 0.157804237658 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006823122 0.002651647 -0.013894213 2 1 0.002263903 0.001442486 -0.025506373 3 1 -0.000612735 0.000382298 0.002592897 4 6 0.002565083 0.001785176 -0.008008824 5 1 -0.000192312 -0.000199288 -0.000468826 6 6 0.001342959 0.002245628 -0.010969916 7 1 0.000372663 -0.000359576 -0.000254948 8 6 -0.001538266 0.004400418 -0.013245028 9 1 0.009663553 -0.006152666 -0.033201457 10 1 0.000350224 0.000422095 0.000512158 11 6 0.002403054 -0.003316658 0.006655665 12 1 -0.003403751 -0.004589974 0.012954655 13 1 -0.008467530 0.000404454 0.032603897 14 6 -0.005861265 0.000213727 0.010846317 15 1 -0.004214406 0.002194339 0.034704112 16 1 -0.001494297 -0.001524106 0.004679886 ------------------------------------------------------------------- Cartesian Forces: Max 0.034704112 RMS 0.010553990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030377957 RMS 0.005935072 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. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04532 0.00265 0.00721 0.00981 0.01207 Eigenvalues --- 0.01402 0.01607 0.02540 0.02603 0.03093 Eigenvalues --- 0.03523 0.03873 0.04096 0.04583 0.04787 Eigenvalues --- 0.05169 0.05627 0.06803 0.07484 0.07744 Eigenvalues --- 0.09156 0.09767 0.10636 0.11416 0.12290 Eigenvalues --- 0.13248 0.14935 0.16723 0.18518 0.20847 Eigenvalues --- 0.22647 0.25168 0.25998 0.27065 0.28132 Eigenvalues --- 0.28581 0.28870 0.34106 0.35830 0.71625 Eigenvalues --- 0.72736 0.80135 Eigenvectors required to have negative eigenvalues: R4 A3 R7 D33 A25 1 -0.31042 0.25692 -0.24234 0.22284 -0.22104 D2 D5 D42 D40 D4 1 0.21120 -0.20694 -0.20609 -0.19533 -0.18426 RFO step: Lambda0=2.228716262D-03 Lambda=-3.56709961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.02799935 RMS(Int)= 0.00065068 Iteration 2 RMS(Cart)= 0.00056707 RMS(Int)= 0.00029095 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00029095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00354 0.00000 0.00060 0.00067 2.05624 R2 2.04380 0.00029 0.00000 0.00078 0.00078 2.04458 R3 2.61938 0.00215 0.00000 0.00734 0.00730 2.62668 R4 3.63903 0.02929 0.00000 0.11557 0.11568 3.75470 R5 3.41476 0.01853 0.00000 0.12012 0.12007 3.53482 R6 2.06219 -0.00004 0.00000 -0.00058 -0.00058 2.06161 R7 2.65265 -0.00156 0.00000 -0.01849 -0.01863 2.63402 R8 2.05809 -0.00018 0.00000 0.00256 0.00256 2.06065 R9 2.63182 0.00127 0.00000 -0.00059 -0.00068 2.63114 R10 2.03785 0.00487 0.00000 0.00972 0.00964 2.04749 R11 2.04531 0.00046 0.00000 -0.00133 -0.00133 2.04398 R12 3.60061 0.03038 0.00000 0.16087 0.16066 3.76127 R13 3.53259 0.02658 0.00000 0.12735 0.12751 3.66010 R14 2.04622 0.00012 0.00000 -0.00151 -0.00147 2.04475 R15 2.02218 0.00394 0.00000 0.01202 0.01199 2.03417 R16 2.63050 -0.00095 0.00000 0.00415 0.00428 2.63478 R17 2.02715 0.00554 0.00000 -0.00122 -0.00105 2.02610 R18 2.05306 0.00069 0.00000 0.00154 0.00154 2.05460 A1 1.95745 -0.00095 0.00000 0.00329 0.00356 1.96101 A2 2.19257 0.00107 0.00000 -0.01443 -0.01575 2.17683 A3 1.73482 -0.00070 0.00000 0.05407 0.05453 1.78935 A4 2.10548 -0.00093 0.00000 0.00024 0.00014 2.10563 A5 1.65947 -0.00363 0.00000 -0.04711 -0.04707 1.61240 A6 1.54462 0.00690 0.00000 0.03140 0.03153 1.57615 A7 1.76214 -0.00140 0.00000 -0.05875 -0.05872 1.70342 A8 2.07913 -0.00042 0.00000 -0.00281 -0.00272 2.07640 A9 2.13819 0.00024 0.00000 -0.00901 -0.00936 2.12883 A10 2.05971 -0.00005 0.00000 0.00986 0.00996 2.06967 A11 2.06815 0.00041 0.00000 0.00630 0.00641 2.07456 A12 2.12241 -0.00048 0.00000 -0.00322 -0.00362 2.11879 A13 2.08916 -0.00013 0.00000 -0.00455 -0.00441 2.08474 A14 2.13216 -0.00054 0.00000 -0.00006 -0.00031 2.13185 A15 2.10825 -0.00085 0.00000 -0.00038 -0.00039 2.10786 A16 1.62377 0.00546 0.00000 0.00383 0.00385 1.62762 A17 2.00103 -0.00009 0.00000 -0.00635 -0.00636 1.99467 A18 1.79362 -0.00060 0.00000 0.02271 0.02257 1.81620 A19 1.56398 -0.00039 0.00000 -0.00479 -0.00470 1.55928 A20 1.32776 0.00056 0.00000 -0.02895 -0.02886 1.29890 A21 2.05433 -0.00046 0.00000 0.01560 0.01483 2.06917 A22 2.08049 0.00092 0.00000 -0.01191 -0.01193 2.06856 A23 2.14779 -0.00043 0.00000 -0.00513 -0.00526 2.14252 A24 1.39237 0.00442 0.00000 0.00704 0.00717 1.39955 A25 1.39684 -0.00226 0.00000 -0.05498 -0.05486 1.34198 A26 1.69675 0.00081 0.00000 0.00120 0.00106 1.69782 A27 1.83729 0.00117 0.00000 0.04740 0.04744 1.88472 A28 1.38203 0.00138 0.00000 0.00112 0.00115 1.38319 A29 2.15964 -0.00104 0.00000 -0.00007 -0.00085 2.15879 A30 2.09035 -0.00016 0.00000 -0.00984 -0.01021 2.08014 A31 2.00426 0.00037 0.00000 -0.00375 -0.00426 2.00000 A32 1.29989 -0.00117 0.00000 -0.04180 -0.04180 1.25809 D1 -1.42110 0.00037 0.00000 0.00997 0.00996 -1.41113 D2 1.97162 0.00419 0.00000 0.05816 0.05799 2.02961 D3 0.31475 -0.00418 0.00000 -0.01751 -0.01723 0.29752 D4 2.90456 -0.00363 0.00000 -0.05409 -0.05387 2.85069 D5 -0.35846 -0.00595 0.00000 -0.07265 -0.07238 -0.43084 D6 0.03374 0.00045 0.00000 -0.00228 -0.00230 0.03144 D7 3.05390 -0.00186 0.00000 -0.02085 -0.02081 3.03309 D8 -1.62462 0.00061 0.00000 0.03388 0.03372 -1.59089 D9 1.39555 -0.00170 0.00000 0.01532 0.01521 1.41076 D10 0.23800 0.00252 0.00000 0.00246 0.00342 0.24141 D11 2.21861 0.00063 0.00000 0.00464 0.00429 2.22290 D12 -1.95925 0.00022 0.00000 0.00659 0.00538 -1.95388 D13 -0.87751 0.00183 0.00000 0.02404 0.02459 -0.85292 D14 -3.02526 0.00274 0.00000 0.02145 0.02158 -3.00368 D15 0.02661 0.00012 0.00000 0.00231 0.00240 0.02900 D16 -0.00381 0.00042 0.00000 0.00226 0.00231 -0.00151 D17 3.04805 -0.00220 0.00000 -0.01688 -0.01688 3.03118 D18 0.32983 0.00666 0.00000 0.04602 0.04596 0.37579 D19 -3.13463 0.00108 0.00000 0.01937 0.01933 -3.11530 D20 -1.54018 0.00383 0.00000 0.01605 0.01612 -1.52406 D21 -2.90255 0.00404 0.00000 0.02721 0.02721 -2.87534 D22 -0.08383 -0.00154 0.00000 0.00056 0.00058 -0.08324 D23 1.51063 0.00121 0.00000 -0.00277 -0.00263 1.50800 D24 -1.66055 -0.00642 0.00000 -0.02167 -0.02167 -1.68222 D25 1.78561 -0.00104 0.00000 0.00253 0.00243 1.78804 D26 0.11838 -0.00028 0.00000 -0.00128 -0.00128 0.11709 D27 1.95468 0.00038 0.00000 -0.00039 -0.00040 1.95428 D28 -0.20883 -0.00061 0.00000 -0.00642 -0.00648 -0.21531 D29 -2.21983 -0.00036 0.00000 -0.00095 -0.00098 -2.22081 D30 2.01935 -0.00117 0.00000 0.00899 0.00919 2.02854 D31 -0.21369 -0.00082 0.00000 -0.00917 -0.00934 -0.22303 D32 -2.18632 -0.00140 0.00000 -0.00117 -0.00132 -2.18764 D33 1.54971 0.00235 0.00000 0.06286 0.06277 1.61248 D34 -1.62715 0.00332 0.00000 0.01850 0.01806 -1.60908 D35 -1.33253 -0.00108 0.00000 -0.03732 -0.03761 -1.37015 D36 1.84578 -0.00212 0.00000 0.00900 0.00922 1.85501 D37 1.26012 -0.00146 0.00000 -0.01338 -0.01352 1.24661 D38 -3.03662 0.00023 0.00000 0.04812 0.04802 -2.98860 D39 -0.16468 -0.00349 0.00000 -0.01491 -0.01496 -0.17965 D40 -1.91872 -0.00043 0.00000 -0.05981 -0.05980 -1.97852 D41 0.06772 0.00125 0.00000 0.00169 0.00173 0.06946 D42 2.93966 -0.00247 0.00000 -0.06134 -0.06125 2.87841 D43 0.12120 -0.00022 0.00000 0.00083 0.00099 0.12220 D44 -1.79535 -0.00168 0.00000 -0.03902 -0.03927 -1.83463 D45 1.60389 0.00193 0.00000 0.02210 0.02198 1.62587 Item Value Threshold Converged? Maximum Force 0.030378 0.000450 NO RMS Force 0.005935 0.000300 NO Maximum Displacement 0.120712 0.001800 NO RMS Displacement 0.028134 0.001200 NO Predicted change in Energy=-1.472882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488428 -0.265219 -0.747054 2 1 0 -1.066967 -1.250821 -0.934018 3 1 0 -2.564932 -0.250806 -0.854487 4 6 0 -0.760937 0.919173 -0.742862 5 1 0 -1.294788 1.867467 -0.819859 6 6 0 0.607667 0.943793 -0.479861 7 1 0 1.103499 1.907633 -0.360530 8 6 0 1.321581 -0.227464 -0.240915 9 1 0 0.966398 -1.196530 -0.570606 10 1 0 2.378626 -0.194700 -0.013993 11 6 0 -0.966673 -1.062876 1.049545 12 1 0 -1.423893 -1.994952 0.744619 13 1 0 -1.602590 -0.214593 1.235922 14 6 0 0.408629 -1.039284 1.277507 15 1 0 0.925633 -0.205270 1.709555 16 1 0 0.956754 -1.977684 1.310259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088115 0.000000 3 H 1.081948 1.802846 0.000000 4 C 1.389980 2.199788 2.153070 0.000000 5 H 2.142697 3.128683 2.470131 1.090957 0.000000 6 C 2.434485 2.797675 3.410689 1.393863 2.141988 7 H 3.404229 3.875002 4.284885 2.144611 2.442208 8 C 2.855477 2.689389 3.934717 2.429734 3.401367 9 H 2.631473 2.066299 3.666781 2.736706 3.816173 10 H 3.936555 3.719402 5.014813 3.410106 4.289048 11 C 2.033778 1.994970 2.615192 2.680218 3.491310 12 H 2.285000 1.870548 2.627005 3.338298 4.169237 13 H 1.986904 2.463594 2.301569 2.430924 2.942099 14 C 2.880425 2.667016 3.742882 3.047184 3.968599 15 H 3.444737 3.471615 4.331331 3.181704 3.952777 16 H 3.625464 3.108143 4.480012 3.944306 4.938829 6 7 8 9 10 6 C 0.000000 7 H 1.090448 0.000000 8 C 1.392339 2.149536 0.000000 9 H 2.172074 3.114283 1.083486 0.000000 10 H 2.156269 2.483111 1.081625 1.818755 0.000000 11 C 2.973945 3.885595 2.756684 2.525771 3.616057 12 H 3.776613 4.779041 3.410706 2.842673 4.274992 13 H 3.028367 3.791493 3.275971 3.290509 4.172861 14 C 2.657170 3.442430 1.948881 1.936842 2.502435 15 H 2.492988 2.963317 1.990377 2.486643 2.254311 16 H 3.444041 4.231874 2.366963 2.036651 2.637119 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.076435 1.855529 0.000000 14 C 1.394266 2.134341 2.174132 0.000000 15 H 2.179891 3.107143 2.572223 1.072165 0.000000 16 H 2.145790 2.446983 3.108739 1.087248 1.817102 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 1.056102 -1.056208 0.446815 2 1 0 0.363581 -1.087394 1.285527 3 1 0 1.626773 -1.970313 0.350082 4 6 0 1.461168 0.103968 -0.202769 5 1 0 2.348331 0.072227 -0.836901 6 6 0 0.682827 1.260272 -0.202268 7 1 0 0.983506 2.097473 -0.832953 8 6 0 -0.528647 1.318897 0.481472 9 1 0 -0.764494 0.643773 1.295429 10 1 0 -1.136196 2.213383 0.455172 11 6 0 -0.815450 -1.306472 -0.308774 12 1 0 -0.996937 -2.059332 0.446911 13 1 0 -0.110133 -1.523584 -1.092420 14 6 0 -1.575415 -0.137874 -0.280258 15 1 0 -1.562901 0.598840 -1.059124 16 1 0 -2.435035 -0.080566 0.382974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447854 4.1055883 2.4955098 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 145.7746719088 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995233 0.005501 -0.002406 0.097342 Ang= 11.19 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) = 0.142749903567 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006940665 -0.002363766 -0.006894838 2 1 0.001547966 0.002571192 -0.021432310 3 1 -0.000161772 0.000508602 0.002046218 4 6 -0.003831893 0.000972655 -0.005495285 5 1 -0.000159377 0.000045049 -0.000609524 6 6 0.005348606 0.003665887 -0.007206270 7 1 0.000247811 -0.000435776 -0.000684758 8 6 -0.003910179 -0.005193259 -0.004251726 9 1 0.008673376 -0.002381658 -0.026724892 10 1 0.000209441 0.000266425 0.000868040 11 6 -0.000309006 0.004357017 -0.003230489 12 1 -0.004509027 -0.003856847 0.011952585 13 1 -0.005524485 -0.003104665 0.026804120 14 6 0.000472393 0.003506918 0.004303068 15 1 -0.004237203 0.001791817 0.027413177 16 1 -0.000797316 -0.000349592 0.003142883 ------------------------------------------------------------------- Cartesian Forces: Max 0.027413177 RMS 0.008356505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020266412 RMS 0.004224059 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. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05147 0.00117 0.00867 0.01023 0.01203 Eigenvalues --- 0.01350 0.01602 0.02573 0.02594 0.03058 Eigenvalues --- 0.03490 0.03578 0.04028 0.04303 0.04629 Eigenvalues --- 0.05094 0.05590 0.06773 0.07391 0.07696 Eigenvalues --- 0.09080 0.09597 0.10599 0.11384 0.12340 Eigenvalues --- 0.13213 0.14866 0.16661 0.18348 0.20905 Eigenvalues --- 0.22540 0.25142 0.25980 0.27058 0.28114 Eigenvalues --- 0.28559 0.28866 0.34103 0.35802 0.71495 Eigenvalues --- 0.72620 0.80054 Eigenvectors required to have negative eigenvalues: A3 D33 R4 A25 R7 1 -0.25916 -0.25195 0.24969 0.23388 0.22308 D42 D5 D40 D2 A7 1 0.21608 0.20967 0.20912 -0.20480 0.19298 RFO step: Lambda0=8.760282089D-05 Lambda=-2.69699370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.02699241 RMS(Int)= 0.00062282 Iteration 2 RMS(Cart)= 0.00051112 RMS(Int)= 0.00028975 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 0.00067 0.00000 -0.00686 -0.00652 2.04972 R2 2.04458 -0.00004 0.00000 0.00030 0.00030 2.04488 R3 2.62668 0.00108 0.00000 -0.02123 -0.02102 2.60567 R4 3.75470 0.02027 0.00000 0.16848 0.16830 3.92300 R5 3.53482 0.01322 0.00000 0.10931 0.10986 3.64468 R6 2.06161 0.00016 0.00000 0.00041 0.00041 2.06202 R7 2.63402 0.00354 0.00000 0.03747 0.03748 2.67150 R8 2.06065 -0.00035 0.00000 -0.00445 -0.00445 2.05620 R9 2.63114 0.00262 0.00000 -0.00938 -0.00959 2.62155 R10 2.04749 0.00035 0.00000 -0.01319 -0.01331 2.03418 R11 2.04398 0.00039 0.00000 0.00260 0.00260 2.04658 R12 3.76127 0.02024 0.00000 0.12655 0.12670 3.88797 R13 3.66010 0.01826 0.00000 0.14547 0.14525 3.80535 R14 2.04475 0.00106 0.00000 -0.00107 -0.00159 2.04315 R15 2.03417 -0.00062 0.00000 -0.01951 -0.01956 2.01461 R16 2.63478 0.00186 0.00000 -0.01887 -0.01888 2.61590 R17 2.02610 0.00292 0.00000 0.01594 0.01580 2.04190 R18 2.05460 -0.00001 0.00000 -0.00318 -0.00318 2.05142 A1 1.96101 -0.00089 0.00000 -0.00853 -0.00868 1.95233 A2 2.17683 0.00091 0.00000 0.00970 0.00993 2.18676 A3 1.78935 0.00159 0.00000 -0.00276 -0.00292 1.78644 A4 2.10563 -0.00086 0.00000 -0.00093 -0.00100 2.10463 A5 1.61240 -0.00238 0.00000 -0.00620 -0.00621 1.60619 A6 1.57615 0.00312 0.00000 0.00709 0.00716 1.58331 A7 1.70342 -0.00360 0.00000 -0.02578 -0.02512 1.67830 A8 2.07640 0.00011 0.00000 0.00845 0.00842 2.08483 A9 2.12883 -0.00043 0.00000 0.00266 0.00268 2.13151 A10 2.06967 0.00012 0.00000 -0.01165 -0.01165 2.05802 A11 2.07456 0.00054 0.00000 -0.00651 -0.00634 2.06822 A12 2.11879 -0.00104 0.00000 -0.00460 -0.00506 2.11373 A13 2.08474 0.00029 0.00000 0.00937 0.00953 2.09427 A14 2.13185 -0.00075 0.00000 -0.01485 -0.01586 2.11598 A15 2.10786 -0.00049 0.00000 -0.00105 -0.00104 2.10682 A16 1.62762 0.00217 0.00000 0.01245 0.01274 1.64036 A17 1.99467 -0.00020 0.00000 0.00266 0.00269 1.99736 A18 1.81620 0.00289 0.00000 0.04264 0.04293 1.85913 A19 1.55928 -0.00088 0.00000 -0.01555 -0.01574 1.54354 A20 1.29890 -0.00232 0.00000 -0.03223 -0.03271 1.26620 A21 2.06917 -0.00108 0.00000 -0.03286 -0.03316 2.03601 A22 2.06856 0.00058 0.00000 0.02350 0.02326 2.09182 A23 2.14252 0.00038 0.00000 0.00576 0.00526 2.14779 A24 1.39955 0.00330 0.00000 0.01439 0.01376 1.41331 A25 1.34198 -0.00319 0.00000 -0.02559 -0.02601 1.31598 A26 1.69782 0.00083 0.00000 0.00531 0.00568 1.70349 A27 1.88472 0.00302 0.00000 0.02051 0.02058 1.90530 A28 1.38319 0.00005 0.00000 -0.00573 -0.00598 1.37721 A29 2.15879 -0.00142 0.00000 -0.01904 -0.01933 2.13946 A30 2.08014 0.00008 0.00000 0.01116 0.01127 2.09140 A31 2.00000 0.00012 0.00000 0.00260 0.00264 2.00264 A32 1.25809 -0.00353 0.00000 -0.02830 -0.02831 1.22978 D1 -1.41113 -0.00010 0.00000 -0.00181 -0.00155 -1.41269 D2 2.02961 0.00313 0.00000 -0.00217 -0.00187 2.02774 D3 0.29752 -0.00230 0.00000 -0.01236 -0.01216 0.28536 D4 2.85069 -0.00357 0.00000 -0.01029 -0.01025 2.84044 D5 -0.43084 -0.00524 0.00000 -0.01578 -0.01570 -0.44654 D6 0.03144 -0.00011 0.00000 -0.00969 -0.00961 0.02183 D7 3.03309 -0.00178 0.00000 -0.01519 -0.01506 3.01803 D8 -1.59089 0.00083 0.00000 -0.00666 -0.00659 -1.59749 D9 1.41076 -0.00084 0.00000 -0.01216 -0.01204 1.39871 D10 0.24141 0.00214 0.00000 0.02111 0.02139 0.26281 D11 2.22290 0.00083 0.00000 0.01028 0.01043 2.23333 D12 -1.95388 0.00006 0.00000 0.00953 0.00958 -1.94429 D13 -0.85292 0.00110 0.00000 -0.01439 -0.01416 -0.86708 D14 -3.00368 0.00180 0.00000 0.00654 0.00648 -2.99719 D15 0.02900 -0.00030 0.00000 -0.01132 -0.01123 0.01777 D16 -0.00151 0.00014 0.00000 0.00262 0.00264 0.00114 D17 3.03118 -0.00196 0.00000 -0.01525 -0.01507 3.01610 D18 0.37579 0.00642 0.00000 0.06759 0.06750 0.44329 D19 -3.11530 0.00142 0.00000 0.02223 0.02232 -3.09298 D20 -1.52406 0.00164 0.00000 0.01145 0.01148 -1.51258 D21 -2.87534 0.00432 0.00000 0.04865 0.04853 -2.82680 D22 -0.08324 -0.00068 0.00000 0.00329 0.00335 -0.07989 D23 1.50800 -0.00046 0.00000 -0.00749 -0.00748 1.50051 D24 -1.68222 -0.00475 0.00000 -0.04609 -0.04560 -1.72782 D25 1.78804 0.00001 0.00000 -0.00302 -0.00265 1.78539 D26 0.11709 -0.00031 0.00000 -0.00655 -0.00625 0.11084 D27 1.95428 0.00034 0.00000 0.00393 0.00417 1.95845 D28 -0.21531 -0.00030 0.00000 0.00517 0.00509 -0.21022 D29 -2.22081 -0.00016 0.00000 0.00220 0.00235 -2.21846 D30 2.02854 -0.00024 0.00000 -0.00238 -0.00246 2.02608 D31 -0.22303 -0.00035 0.00000 0.00769 0.00759 -0.21544 D32 -2.18764 -0.00027 0.00000 0.00796 0.00792 -2.17971 D33 1.61248 0.00405 0.00000 0.05071 0.05038 1.66286 D34 -1.60908 0.00234 0.00000 0.00210 0.00246 -1.60663 D35 -1.37015 -0.00116 0.00000 -0.02575 -0.02441 -1.39455 D36 1.85501 0.00063 0.00000 0.02429 0.02441 1.87941 D37 1.24661 -0.00100 0.00000 0.02373 0.02379 1.27039 D38 -2.98860 0.00290 0.00000 0.04537 0.04541 -2.94319 D39 -0.17965 -0.00151 0.00000 0.02687 0.02697 -0.15267 D40 -1.97852 -0.00287 0.00000 -0.02886 -0.02911 -2.00763 D41 0.06946 0.00104 0.00000 -0.00721 -0.00748 0.06197 D42 2.87841 -0.00338 0.00000 -0.02572 -0.02592 2.85249 D43 0.12220 -0.00039 0.00000 -0.00907 -0.00873 0.11346 D44 -1.83463 -0.00320 0.00000 -0.02189 -0.02155 -1.85618 D45 1.62587 0.00102 0.00000 -0.00587 -0.00574 1.62014 Item Value Threshold Converged? Maximum Force 0.020266 0.000450 NO RMS Force 0.004224 0.000300 NO Maximum Displacement 0.123989 0.001800 NO RMS Displacement 0.027095 0.001200 NO Predicted change in Energy=-1.118019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488348 -0.261880 -0.771532 2 1 0 -1.079448 -1.246342 -0.971856 3 1 0 -2.566228 -0.246474 -0.865792 4 6 0 -0.767788 0.913704 -0.764603 5 1 0 -1.294948 1.866525 -0.834569 6 6 0 0.620090 0.943233 -0.497293 7 1 0 1.104182 1.909575 -0.371640 8 6 0 1.327048 -0.224143 -0.248394 9 1 0 0.988942 -1.173128 -0.627652 10 1 0 2.380699 -0.190448 -0.000240 11 6 0 -0.960376 -1.064375 1.074455 12 1 0 -1.446495 -1.981829 0.772893 13 1 0 -1.595567 -0.238843 1.301534 14 6 0 0.405997 -1.049100 1.295833 15 1 0 0.909964 -0.217103 1.766297 16 1 0 0.961852 -1.981506 1.305782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084663 0.000000 3 H 1.082104 1.794854 0.000000 4 C 1.378859 2.192233 2.142578 0.000000 5 H 2.138103 3.123336 2.466150 1.091174 0.000000 6 C 2.443975 2.812095 3.421085 1.413695 2.152579 7 H 3.405340 3.884367 4.285399 2.156490 2.443763 8 C 2.863835 2.712842 3.941989 2.439161 3.404314 9 H 2.643490 2.098112 3.681662 2.731250 3.807684 10 H 3.945823 3.745873 5.022391 3.422919 4.293905 11 C 2.080966 2.057833 2.648071 2.707770 3.513756 12 H 2.311974 1.928682 2.636389 3.347932 4.173335 13 H 2.075964 2.539632 2.374772 2.506492 3.014280 14 C 2.912431 2.718063 3.761776 3.078274 3.991578 15 H 3.492060 3.537594 4.360352 3.240221 3.995954 16 H 3.643600 3.145632 4.491482 3.957321 4.947887 6 7 8 9 10 6 C 0.000000 7 H 1.088095 0.000000 8 C 1.387265 2.148863 0.000000 9 H 2.152214 3.095461 1.076441 0.000000 10 H 2.152217 2.485464 1.083003 1.815569 0.000000 11 C 2.999792 3.898457 2.772765 2.590142 3.616835 12 H 3.800017 4.791548 3.438754 2.923504 4.295834 13 H 3.089048 3.834561 3.308198 3.357727 4.184214 14 C 2.688963 3.467230 1.978264 2.013704 2.513271 15 H 2.560126 3.021797 2.057423 2.578994 2.298787 16 H 3.452821 4.239636 2.374270 2.095799 2.631864 11 12 13 14 15 11 C 0.000000 12 H 1.081190 0.000000 13 H 1.066084 1.827479 0.000000 14 C 1.384275 2.138966 2.159354 0.000000 15 H 2.166723 3.107090 2.548365 1.080527 0.000000 16 H 2.142335 2.466597 3.094718 1.085566 1.824249 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 1.007770 -1.117958 0.450454 2 1 0 0.343955 -1.104972 1.308168 3 1 0 1.506351 -2.072127 0.341242 4 6 0 1.473924 -0.002748 -0.213066 5 1 0 2.341366 -0.092216 -0.868964 6 6 0 0.768057 1.222113 -0.212584 7 1 0 1.115484 2.021824 -0.863513 8 6 0 -0.425850 1.361035 0.480085 9 1 0 -0.653728 0.740627 1.329727 10 1 0 -0.984113 2.288184 0.439667 11 6 0 -0.927251 -1.251027 -0.303470 12 1 0 -1.127149 -2.005265 0.444953 13 1 0 -0.293563 -1.535795 -1.112099 14 6 0 -1.603667 -0.043944 -0.263090 15 1 0 -1.576493 0.665807 -1.077371 16 1 0 -2.430010 0.089103 0.428221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107716 4.0121986 2.4589213 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 145.1965808659 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 0.003139 -0.006544 0.033735 Ang= 3.95 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) = 0.131951376740 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003068473 0.000047081 -0.009786209 2 1 0.002516937 0.001888523 -0.015243415 3 1 -0.000573775 0.000377688 0.002047153 4 6 0.006281716 0.001332433 -0.001967466 5 1 0.000195475 -0.000156941 -0.000169090 6 6 -0.003223934 -0.000689297 -0.005033577 7 1 0.000006894 0.000068358 -0.000202101 8 6 -0.001491883 0.003670470 -0.009383824 9 1 0.005873485 -0.005208881 -0.019347002 10 1 -0.000399140 -0.000036240 0.001146375 11 6 0.002133281 -0.002118969 0.000492417 12 1 -0.002625219 -0.003923196 0.008725900 13 1 -0.006336737 0.002233724 0.020174276 14 6 -0.001368688 0.004098428 0.007849643 15 1 -0.003953851 -0.001368646 0.018868104 16 1 -0.000103033 -0.000214537 0.001828816 ------------------------------------------------------------------- Cartesian Forces: Max 0.020174276 RMS 0.006441696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016379198 RMS 0.003365385 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. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05221 0.00480 0.00954 0.01092 0.01199 Eigenvalues --- 0.01597 0.01708 0.02352 0.02605 0.02972 Eigenvalues --- 0.03329 0.03540 0.03943 0.04083 0.04622 Eigenvalues --- 0.05099 0.05713 0.06745 0.07326 0.07676 Eigenvalues --- 0.09012 0.09591 0.10598 0.11362 0.12293 Eigenvalues --- 0.13180 0.14840 0.16616 0.18323 0.20990 Eigenvalues --- 0.22513 0.25187 0.25993 0.27060 0.28101 Eigenvalues --- 0.28551 0.28862 0.34465 0.35783 0.71413 Eigenvalues --- 0.72548 0.80066 Eigenvectors required to have negative eigenvalues: R4 A3 D33 A25 R7 1 0.27916 -0.25462 -0.24116 0.22680 0.22351 D42 D5 D2 D40 A7 1 0.21227 0.20804 -0.20687 0.20147 0.18962 RFO step: Lambda0=1.119181745D-04 Lambda=-2.05935072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.02526024 RMS(Int)= 0.00039381 Iteration 2 RMS(Cart)= 0.00037581 RMS(Int)= 0.00015587 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04972 0.00189 0.00000 -0.00292 -0.00285 2.04686 R2 2.04488 0.00040 0.00000 0.00091 0.00091 2.04579 R3 2.60567 0.00141 0.00000 -0.00486 -0.00497 2.60070 R4 3.92300 0.01638 0.00000 0.12790 0.12804 4.05105 R5 3.64468 0.01152 0.00000 0.12017 0.12010 3.76478 R6 2.06202 -0.00022 0.00000 0.00027 0.00027 2.06229 R7 2.67150 -0.00547 0.00000 -0.01066 -0.01077 2.66073 R8 2.05620 0.00004 0.00000 0.00273 0.00273 2.05893 R9 2.62155 -0.00071 0.00000 -0.01046 -0.01047 2.61108 R10 2.03418 0.00332 0.00000 0.00910 0.00911 2.04329 R11 2.04658 -0.00013 0.00000 -0.00076 -0.00076 2.04582 R12 3.88797 0.01623 0.00000 0.17104 0.17066 4.05863 R13 3.80535 0.01537 0.00000 0.13670 0.13704 3.94239 R14 2.04315 0.00090 0.00000 -0.00029 -0.00037 2.04279 R15 2.01461 0.00439 0.00000 0.02083 0.02077 2.03537 R16 2.61590 0.00017 0.00000 -0.00431 -0.00419 2.61171 R17 2.04190 -0.00006 0.00000 -0.02407 -0.02390 2.01800 R18 2.05142 0.00015 0.00000 0.00161 0.00161 2.05303 A1 1.95233 0.00013 0.00000 0.00666 0.00679 1.95912 A2 2.18676 -0.00056 0.00000 -0.01421 -0.01448 2.17228 A3 1.78644 0.00085 0.00000 0.02725 0.02750 1.81393 A4 2.10463 0.00004 0.00000 0.00403 0.00407 2.10870 A5 1.60619 -0.00235 0.00000 -0.03134 -0.03132 1.57487 A6 1.58331 0.00248 0.00000 0.01358 0.01366 1.59697 A7 1.67830 -0.00117 0.00000 -0.03379 -0.03381 1.64449 A8 2.08483 -0.00013 0.00000 0.00199 0.00208 2.08691 A9 2.13151 0.00038 0.00000 -0.00495 -0.00517 2.12634 A10 2.05802 -0.00037 0.00000 0.00199 0.00209 2.06011 A11 2.06822 -0.00055 0.00000 -0.00162 -0.00160 2.06662 A12 2.11373 0.00058 0.00000 -0.00102 -0.00115 2.11258 A13 2.09427 -0.00015 0.00000 0.00097 0.00098 2.09526 A14 2.11598 0.00014 0.00000 0.01143 0.01151 2.12749 A15 2.10682 -0.00046 0.00000 0.00193 0.00185 2.10867 A16 1.64036 0.00192 0.00000 -0.00279 -0.00288 1.63747 A17 1.99736 -0.00034 0.00000 -0.01195 -0.01194 1.98541 A18 1.85913 0.00030 0.00000 0.01207 0.01188 1.87100 A19 1.54354 -0.00065 0.00000 -0.01416 -0.01402 1.52952 A20 1.26620 -0.00132 0.00000 -0.02520 -0.02480 1.24140 A21 2.03601 0.00015 0.00000 -0.00255 -0.00278 2.03323 A22 2.09182 0.00059 0.00000 0.00571 0.00567 2.09749 A23 2.14779 -0.00072 0.00000 -0.00639 -0.00647 2.14131 A24 1.41331 0.00172 0.00000 0.00612 0.00597 1.41927 A25 1.31598 -0.00213 0.00000 -0.03171 -0.03170 1.28428 A26 1.70349 -0.00016 0.00000 -0.00332 -0.00356 1.69994 A27 1.90530 0.00226 0.00000 0.04789 0.04790 1.95320 A28 1.37721 -0.00018 0.00000 -0.01562 -0.01536 1.36185 A29 2.13946 -0.00082 0.00000 -0.00054 -0.00095 2.13850 A30 2.09140 0.00050 0.00000 0.00133 0.00110 2.09250 A31 2.00264 -0.00028 0.00000 -0.01152 -0.01150 1.99114 A32 1.22978 -0.00129 0.00000 -0.03630 -0.03655 1.19324 D1 -1.41269 0.00037 0.00000 0.01055 0.01059 -1.40209 D2 2.02774 0.00177 0.00000 0.02233 0.02233 2.05007 D3 0.28536 -0.00184 0.00000 -0.01067 -0.01045 0.27491 D4 2.84044 -0.00167 0.00000 -0.01841 -0.01834 2.82210 D5 -0.44654 -0.00264 0.00000 -0.02616 -0.02608 -0.47262 D6 0.02183 -0.00017 0.00000 -0.00571 -0.00570 0.01613 D7 3.01803 -0.00113 0.00000 -0.01346 -0.01343 3.00460 D8 -1.59749 0.00110 0.00000 0.02250 0.02246 -1.57503 D9 1.39871 0.00013 0.00000 0.01475 0.01472 1.41344 D10 0.26281 0.00101 0.00000 0.00336 0.00368 0.26649 D11 2.23333 0.00067 0.00000 0.00588 0.00581 2.23914 D12 -1.94429 0.00074 0.00000 0.00946 0.00929 -1.93501 D13 -0.86708 0.00103 0.00000 0.00429 0.00453 -0.86256 D14 -2.99719 0.00130 0.00000 0.01230 0.01229 -2.98490 D15 0.01777 0.00020 0.00000 -0.00268 -0.00267 0.01510 D16 0.00114 0.00036 0.00000 0.00468 0.00468 0.00582 D17 3.01610 -0.00073 0.00000 -0.01030 -0.01028 3.00583 D18 0.44329 0.00307 0.00000 0.02658 0.02650 0.46979 D19 -3.09298 0.00101 0.00000 0.02819 0.02817 -3.06481 D20 -1.51258 0.00136 0.00000 0.01017 0.01024 -1.50234 D21 -2.82680 0.00194 0.00000 0.01118 0.01111 -2.81569 D22 -0.07989 -0.00013 0.00000 0.01279 0.01278 -0.06711 D23 1.50051 0.00022 0.00000 -0.00522 -0.00515 1.49536 D24 -1.72782 -0.00287 0.00000 -0.01056 -0.01073 -1.73855 D25 1.78539 -0.00089 0.00000 -0.01463 -0.01478 1.77060 D26 0.11084 -0.00018 0.00000 -0.00009 -0.00020 0.11064 D27 1.95845 0.00047 0.00000 0.00361 0.00361 1.96205 D28 -0.21022 -0.00054 0.00000 -0.01107 -0.01116 -0.22138 D29 -2.21846 -0.00001 0.00000 0.00460 0.00463 -2.21383 D30 2.02608 -0.00075 0.00000 0.00402 0.00419 2.03027 D31 -0.21544 -0.00073 0.00000 -0.01490 -0.01525 -0.23069 D32 -2.17971 -0.00022 0.00000 0.00518 0.00530 -2.17441 D33 1.66286 0.00172 0.00000 0.03730 0.03720 1.70006 D34 -1.60663 0.00177 0.00000 0.00969 0.00949 -1.59713 D35 -1.39455 -0.00084 0.00000 -0.02167 -0.02139 -1.41594 D36 1.87941 -0.00100 0.00000 0.00593 0.00610 1.88551 D37 1.27039 -0.00166 0.00000 -0.01630 -0.01619 1.25421 D38 -2.94319 0.00071 0.00000 0.04245 0.04257 -2.90062 D39 -0.15267 -0.00138 0.00000 0.00352 0.00349 -0.14918 D40 -2.00763 -0.00153 0.00000 -0.04538 -0.04531 -2.05294 D41 0.06197 0.00084 0.00000 0.01337 0.01344 0.07542 D42 2.85249 -0.00125 0.00000 -0.02556 -0.02563 2.82686 D43 0.11346 0.00009 0.00000 0.00382 0.00398 0.11745 D44 -1.85618 -0.00106 0.00000 -0.03157 -0.03187 -1.88805 D45 1.62014 0.00079 0.00000 0.00329 0.00294 1.62308 Item Value Threshold Converged? Maximum Force 0.016379 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.106204 0.001800 NO RMS Displacement 0.025343 0.001200 NO Predicted change in Energy=-8.489320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477989 -0.257587 -0.783914 2 1 0 -1.059550 -1.229323 -1.015988 3 1 0 -2.557982 -0.247999 -0.858159 4 6 0 -0.761292 0.917273 -0.776334 5 1 0 -1.289472 1.870709 -0.830771 6 6 0 0.622710 0.941196 -0.518616 7 1 0 1.107358 1.906969 -0.379009 8 6 0 1.323085 -0.225489 -0.278851 9 1 0 0.999704 -1.177827 -0.675841 10 1 0 2.371814 -0.197860 -0.011581 11 6 0 -0.965034 -1.069969 1.094242 12 1 0 -1.443951 -1.988543 0.785349 13 1 0 -1.616257 -0.252762 1.355338 14 6 0 0.398579 -1.038253 1.317019 15 1 0 0.879155 -0.229611 1.822498 16 1 0 0.968700 -1.963058 1.317843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083153 0.000000 3 H 1.082585 1.798112 0.000000 4 C 1.376230 2.180428 2.143047 0.000000 5 H 2.137142 3.114059 2.469573 1.091319 0.000000 6 C 2.433186 2.790794 3.412664 1.407995 2.148924 7 H 3.396066 3.864914 4.278807 2.151561 2.439302 8 C 2.846425 2.688495 3.924129 2.428584 3.394719 9 H 2.645276 2.087793 3.681705 2.738731 3.815481 10 H 3.926964 3.721157 5.002209 3.412436 4.284281 11 C 2.109634 2.118348 2.650469 2.736730 3.529663 12 H 2.336654 1.992233 2.640393 3.368774 4.186828 13 H 2.143721 2.624267 2.405501 2.577590 3.065125 14 C 2.923161 2.757820 3.754618 3.090552 3.990561 15 H 3.514298 3.579805 4.358918 3.280294 4.019219 16 H 3.648603 3.177882 4.484852 3.959136 4.941017 6 7 8 9 10 6 C 0.000000 7 H 1.089537 0.000000 8 C 1.381726 2.145681 0.000000 9 H 2.158032 3.100913 1.081260 0.000000 10 H 2.147999 2.482772 1.082603 1.812254 0.000000 11 C 3.027709 3.915026 2.798931 2.646700 3.621875 12 H 3.815072 4.799991 3.449255 2.960368 4.289721 13 H 3.154395 3.884646 3.363190 3.438703 4.216182 14 C 2.708876 3.471773 2.015464 2.086221 2.522914 15 H 2.630089 3.076309 2.147733 2.674947 2.364928 16 H 3.453547 4.227960 2.386245 2.142971 2.617638 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.077074 1.835078 0.000000 14 C 1.382055 2.140243 2.162875 0.000000 15 H 2.153507 3.092950 2.538869 1.067878 0.000000 16 H 2.141713 2.470846 3.099761 1.086417 1.807632 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 0.866493 -1.223106 0.456489 2 1 0 0.251347 -1.098743 1.339296 3 1 0 1.218202 -2.240541 0.341953 4 6 0 1.462984 -0.189499 -0.228975 5 1 0 2.291074 -0.400443 -0.907759 6 6 0 0.925950 1.112049 -0.224621 7 1 0 1.353811 1.851597 -0.900709 8 6 0 -0.220206 1.407523 0.488253 9 1 0 -0.507376 0.846115 1.366592 10 1 0 -0.669797 2.390798 0.432869 11 6 0 -1.105693 -1.131957 -0.286969 12 1 0 -1.387624 -1.838159 0.481373 13 1 0 -0.551700 -1.526337 -1.122219 14 6 0 -1.608047 0.155388 -0.265504 15 1 0 -1.535247 0.814199 -1.102781 16 1 0 -2.391580 0.419137 0.439345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044245 3.9380851 2.4443886 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 144.8291275601 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997847 0.004527 -0.005581 0.065183 Ang= 7.52 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) = 0.123822186892 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763665 0.000401684 -0.009345590 2 1 0.002005877 0.001086953 -0.010947197 3 1 -0.000066245 0.000275077 0.001634835 4 6 -0.002816581 0.000700557 -0.001829258 5 1 -0.000035293 0.000031478 -0.000031366 6 6 0.003896710 0.000183562 -0.001952296 7 1 0.000159945 -0.000104011 -0.000216273 8 6 0.001258396 0.000375890 -0.007201922 9 1 0.004097936 -0.002135271 -0.013300077 10 1 -0.000024779 0.000099339 0.000913046 11 6 0.001992674 0.001663095 0.000989497 12 1 -0.002306784 -0.002675653 0.006878455 13 1 -0.002336921 -0.001705091 0.013901404 14 6 -0.006249356 -0.002504207 0.005008514 15 1 -0.000221835 0.004196224 0.015144230 16 1 -0.000117407 0.000110373 0.000354000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015144230 RMS 0.004756891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012085216 RMS 0.002455934 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. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05149 0.00569 0.00821 0.01093 0.01190 Eigenvalues --- 0.01580 0.01853 0.02592 0.02707 0.02878 Eigenvalues --- 0.03143 0.03551 0.03952 0.04068 0.04605 Eigenvalues --- 0.05057 0.05662 0.06722 0.07256 0.07627 Eigenvalues --- 0.08957 0.09505 0.10565 0.11343 0.12310 Eigenvalues --- 0.13130 0.14806 0.16561 0.18299 0.20967 Eigenvalues --- 0.22609 0.25165 0.26041 0.27057 0.28092 Eigenvalues --- 0.28535 0.28863 0.34842 0.35745 0.71350 Eigenvalues --- 0.72487 0.80076 Eigenvectors required to have negative eigenvalues: R4 A3 R7 D33 A25 1 0.32767 -0.24379 0.22342 -0.22295 0.21221 D42 D5 D2 R3 D40 1 0.20077 0.19774 -0.19664 -0.18155 0.17910 RFO step: Lambda0=1.105934822D-03 Lambda=-1.33900665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02814064 RMS(Int)= 0.00084249 Iteration 2 RMS(Cart)= 0.00075073 RMS(Int)= 0.00034235 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00034235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04686 0.00170 0.00000 -0.00591 -0.00587 2.04099 R2 2.04579 -0.00004 0.00000 -0.00104 -0.00104 2.04475 R3 2.60070 0.00106 0.00000 0.00578 0.00563 2.60632 R4 4.05105 0.01192 0.00000 0.14127 0.14072 4.19176 R5 3.76478 0.00888 0.00000 0.13959 0.14002 3.90480 R6 2.06229 0.00005 0.00000 -0.00097 -0.00097 2.06133 R7 2.66073 0.00356 0.00000 -0.00415 -0.00442 2.65631 R8 2.05893 -0.00005 0.00000 0.00012 0.00012 2.05905 R9 2.61108 0.00017 0.00000 0.00609 0.00597 2.61705 R10 2.04329 0.00175 0.00000 0.01447 0.01449 2.05777 R11 2.04582 0.00020 0.00000 -0.00038 -0.00038 2.04545 R12 4.05863 0.01209 0.00000 0.10763 0.10802 4.16665 R13 3.94239 0.01079 0.00000 0.10582 0.10561 4.04800 R14 2.04279 0.00073 0.00000 0.00595 0.00596 2.04875 R15 2.03537 -0.00003 0.00000 -0.01742 -0.01723 2.01814 R16 2.61171 -0.00100 0.00000 0.00521 0.00548 2.61719 R17 2.01800 0.00544 0.00000 0.05346 0.05348 2.07148 R18 2.05303 -0.00016 0.00000 -0.00229 -0.00229 2.05074 A1 1.95912 0.00001 0.00000 0.01221 0.01254 1.97167 A2 2.17228 -0.00007 0.00000 -0.02467 -0.02539 2.14689 A3 1.81393 0.00004 0.00000 0.06275 0.06319 1.87712 A4 2.10870 -0.00003 0.00000 0.00201 0.00179 2.11049 A5 1.57487 -0.00108 0.00000 -0.04819 -0.04806 1.52681 A6 1.59697 0.00117 0.00000 0.01636 0.01634 1.61331 A7 1.64449 -0.00136 0.00000 -0.07502 -0.07471 1.56978 A8 2.08691 0.00000 0.00000 0.00171 0.00188 2.08879 A9 2.12634 0.00007 0.00000 -0.00933 -0.00988 2.11647 A10 2.06011 -0.00017 0.00000 0.00547 0.00569 2.06580 A11 2.06662 -0.00002 0.00000 0.00469 0.00485 2.07147 A12 2.11258 0.00009 0.00000 -0.00392 -0.00442 2.10816 A13 2.09526 -0.00019 0.00000 -0.00272 -0.00250 2.09276 A14 2.12749 -0.00048 0.00000 0.00029 0.00006 2.12755 A15 2.10867 0.00007 0.00000 0.00137 0.00133 2.11001 A16 1.63747 0.00041 0.00000 -0.01276 -0.01242 1.62505 A17 1.98541 0.00005 0.00000 -0.00834 -0.00833 1.97708 A18 1.87100 0.00103 0.00000 0.03981 0.03968 1.91068 A19 1.52952 -0.00046 0.00000 -0.00867 -0.00864 1.52088 A20 1.24140 -0.00015 0.00000 -0.03080 -0.03088 1.21052 A21 2.03323 -0.00046 0.00000 0.01016 0.00894 2.04217 A22 2.09749 0.00037 0.00000 -0.02557 -0.02582 2.07167 A23 2.14131 0.00005 0.00000 0.00641 0.00600 2.14732 A24 1.41927 0.00173 0.00000 0.00671 0.00684 1.42611 A25 1.28428 -0.00068 0.00000 -0.06731 -0.06748 1.21680 A26 1.69994 0.00107 0.00000 0.01364 0.01417 1.71410 A27 1.95320 0.00008 0.00000 0.02450 0.02434 1.97754 A28 1.36185 -0.00045 0.00000 -0.01807 -0.01827 1.34357 A29 2.13850 -0.00055 0.00000 -0.01332 -0.01369 2.12481 A30 2.09250 0.00009 0.00000 -0.00012 -0.00022 2.09228 A31 1.99114 0.00019 0.00000 0.00558 0.00573 1.99688 A32 1.19324 -0.00095 0.00000 -0.03429 -0.03393 1.15931 D1 -1.40209 0.00020 0.00000 0.01625 0.01595 -1.38614 D2 2.05007 0.00052 0.00000 0.05167 0.05102 2.10109 D3 0.27491 -0.00098 0.00000 -0.00665 -0.00621 0.26870 D4 2.82210 -0.00083 0.00000 -0.04772 -0.04717 2.77493 D5 -0.47262 -0.00160 0.00000 -0.06389 -0.06346 -0.53608 D6 0.01613 -0.00050 0.00000 -0.01055 -0.01064 0.00549 D7 3.00460 -0.00127 0.00000 -0.02672 -0.02693 2.97767 D8 -1.57503 0.00006 0.00000 0.03575 0.03555 -1.53948 D9 1.41344 -0.00071 0.00000 0.01958 0.01926 1.43270 D10 0.26649 0.00077 0.00000 0.00032 0.00112 0.26761 D11 2.23914 0.00050 0.00000 0.00679 0.00615 2.24529 D12 -1.93501 0.00046 0.00000 0.00755 0.00654 -1.92847 D13 -0.86256 0.00029 0.00000 0.01963 0.02029 -0.84226 D14 -2.98490 0.00065 0.00000 0.00817 0.00842 -2.97649 D15 0.01510 -0.00038 0.00000 -0.00779 -0.00750 0.00760 D16 0.00582 -0.00010 0.00000 -0.00805 -0.00796 -0.00214 D17 3.00583 -0.00113 0.00000 -0.02401 -0.02388 2.98195 D18 0.46979 0.00219 0.00000 0.04314 0.04323 0.51302 D19 -3.06481 0.00109 0.00000 0.02089 0.02073 -3.04408 D20 -1.50234 0.00080 0.00000 0.00326 0.00331 -1.49902 D21 -2.81569 0.00116 0.00000 0.02752 0.02771 -2.78799 D22 -0.06711 0.00006 0.00000 0.00526 0.00521 -0.06190 D23 1.49536 -0.00023 0.00000 -0.01237 -0.01221 1.48316 D24 -1.73855 -0.00101 0.00000 -0.01022 -0.01061 -1.74915 D25 1.77060 0.00000 0.00000 0.00872 0.00846 1.77907 D26 0.11064 0.00003 0.00000 0.00289 0.00298 0.11362 D27 1.96205 -0.00019 0.00000 0.00017 -0.00006 1.96199 D28 -0.22138 -0.00015 0.00000 -0.00663 -0.00681 -0.22819 D29 -2.21383 -0.00015 0.00000 0.00118 0.00111 -2.21272 D30 2.03027 0.00000 0.00000 -0.00054 -0.00005 2.03022 D31 -0.23069 -0.00006 0.00000 -0.00555 -0.00560 -0.23629 D32 -2.17441 -0.00011 0.00000 -0.00354 -0.00341 -2.17782 D33 1.70006 0.00122 0.00000 0.08569 0.08558 1.78564 D34 -1.59713 0.00092 0.00000 0.02406 0.02416 -1.57297 D35 -1.41594 -0.00006 0.00000 -0.04087 -0.04099 -1.45693 D36 1.88551 0.00022 0.00000 0.02555 0.02638 1.91189 D37 1.25421 -0.00053 0.00000 -0.01531 -0.01558 1.23863 D38 -2.90062 0.00015 0.00000 0.02074 0.02039 -2.88023 D39 -0.14918 -0.00062 0.00000 -0.00211 -0.00241 -0.15159 D40 -2.05294 -0.00090 0.00000 -0.08080 -0.08089 -2.13383 D41 0.07542 -0.00021 0.00000 -0.04475 -0.04492 0.03050 D42 2.82686 -0.00099 0.00000 -0.06760 -0.06772 2.75913 D43 0.11745 -0.00018 0.00000 0.00085 0.00088 0.11832 D44 -1.88805 -0.00133 0.00000 -0.03016 -0.03046 -1.91851 D45 1.62308 -0.00059 0.00000 -0.00764 -0.00787 1.61520 Item Value Threshold Converged? Maximum Force 0.012085 0.000450 NO RMS Force 0.002456 0.000300 NO Maximum Displacement 0.131662 0.001800 NO RMS Displacement 0.028318 0.001200 NO Predicted change in Energy=-5.729826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461445 -0.267029 -0.785797 2 1 0 -1.026796 -1.210929 -1.080137 3 1 0 -2.542714 -0.269134 -0.826407 4 6 0 -0.754614 0.917282 -0.783010 5 1 0 -1.291008 1.866484 -0.817032 6 6 0 0.628833 0.940595 -0.535210 7 1 0 1.117659 1.903192 -0.387931 8 6 0 1.325747 -0.231713 -0.294574 9 1 0 1.014387 -1.184099 -0.720929 10 1 0 2.371300 -0.209404 -0.015434 11 6 0 -0.986813 -1.054271 1.104573 12 1 0 -1.445891 -1.984527 0.789521 13 1 0 -1.642078 -0.274223 1.425010 14 6 0 0.381109 -1.027017 1.319393 15 1 0 0.863544 -0.205224 1.861170 16 1 0 0.948358 -1.952116 1.310017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080047 0.000000 3 H 1.082033 1.802599 0.000000 4 C 1.379206 2.166021 2.146338 0.000000 5 H 2.140538 3.099919 2.475423 1.090807 0.000000 6 C 2.427018 2.768954 3.406898 1.405658 2.149997 7 H 3.394103 3.843902 4.278971 2.152560 2.446866 8 C 2.830369 2.666539 3.905027 2.426244 3.394525 9 H 2.641016 2.072722 3.674405 2.747548 3.824936 10 H 3.909822 3.699148 4.980841 3.410268 4.285367 11 C 2.102028 2.190684 2.601144 2.739325 3.509402 12 H 2.330594 2.066329 2.599389 3.372123 4.175558 13 H 2.218186 2.744404 2.424882 2.661320 3.119716 14 C 2.899036 2.788146 3.705075 3.080627 3.966438 15 H 3.523610 3.638147 4.339326 3.296990 4.013332 16 H 3.610970 3.188013 4.425418 3.938822 4.911294 6 7 8 9 10 6 C 0.000000 7 H 1.089603 0.000000 8 C 1.384883 2.147053 0.000000 9 H 2.167364 3.106914 1.088927 0.000000 10 H 2.151477 2.484639 1.082403 1.813550 0.000000 11 C 3.046094 3.924660 2.825269 2.711846 3.639387 12 H 3.823053 4.803389 3.453925 2.995849 4.286019 13 H 3.236554 3.955254 3.430272 3.534082 4.264538 14 C 2.715219 3.470387 2.032176 2.142108 2.532018 15 H 2.666576 3.093291 2.204896 2.765535 2.407278 16 H 3.445974 4.216051 2.382629 2.172315 2.611250 11 12 13 14 15 11 C 0.000000 12 H 1.084153 0.000000 13 H 1.067955 1.835069 0.000000 14 C 1.384955 2.129675 2.161282 0.000000 15 H 2.171898 3.106098 2.544236 1.096180 0.000000 16 H 2.143180 2.450387 3.088512 1.085204 1.833738 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 0.690176 -1.308516 0.469903 2 1 0 0.169522 -1.072479 1.386258 3 1 0 0.869532 -2.368501 0.347183 4 6 0 1.421971 -0.379109 -0.239243 5 1 0 2.189348 -0.714954 -0.937957 6 6 0 1.070642 0.981934 -0.236849 7 1 0 1.576555 1.653920 -0.929468 8 6 0 -0.020259 1.431179 0.488420 9 1 0 -0.349707 0.934111 1.399546 10 1 0 -0.346442 2.461067 0.421098 11 6 0 -1.247064 -0.994123 -0.282945 12 1 0 -1.617597 -1.631098 0.512263 13 1 0 -0.828765 -1.478993 -1.137612 14 6 0 -1.570466 0.352377 -0.261767 15 1 0 -1.437428 0.991360 -1.142456 16 1 0 -2.295017 0.723118 0.456038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840420 3.9205211 2.4488503 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 144.5993797107 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997791 0.004611 -0.003625 0.066165 Ang= 7.62 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) = 0.118545779642 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050012 -0.001924066 -0.002185467 2 1 0.001543784 -0.000956503 -0.008182871 3 1 -0.000142746 0.000308960 0.000484073 4 6 -0.000298031 0.002506499 0.000369975 5 1 0.000102487 0.000069049 -0.000193702 6 6 0.001989834 -0.000418238 -0.001149747 7 1 0.000024053 -0.000144092 -0.000496510 8 6 -0.001886966 -0.005084187 -0.002810745 9 1 0.003759937 0.001756876 -0.009043399 10 1 -0.000339913 0.000297295 0.000887356 11 6 0.003942717 -0.001357008 -0.008094980 12 1 -0.003309539 -0.001301486 0.006635156 13 1 -0.003944382 0.001604434 0.011081075 14 6 0.003970333 0.010236049 0.006410763 15 1 -0.005746005 -0.006522549 0.005818981 16 1 0.000284426 0.000928967 0.000470041 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081075 RMS 0.004034785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007146498 RMS 0.001802865 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. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05694 0.00226 0.01022 0.01160 0.01337 Eigenvalues --- 0.01613 0.01953 0.02376 0.02613 0.02880 Eigenvalues --- 0.03379 0.03619 0.03933 0.04291 0.04853 Eigenvalues --- 0.05015 0.05672 0.06674 0.07090 0.07585 Eigenvalues --- 0.08916 0.09367 0.10573 0.11299 0.12263 Eigenvalues --- 0.13062 0.14789 0.16480 0.18036 0.20966 Eigenvalues --- 0.22791 0.25124 0.26017 0.27069 0.28082 Eigenvalues --- 0.28536 0.28859 0.34832 0.36078 0.71260 Eigenvalues --- 0.72388 0.80059 Eigenvectors required to have negative eigenvalues: R4 A3 D33 A25 R7 1 0.27200 -0.25768 -0.25259 0.22875 0.21636 D42 D5 D40 D2 A7 1 0.21552 0.20542 0.20494 -0.19892 0.19644 RFO step: Lambda0=9.098174523D-05 Lambda=-1.15428082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.02630717 RMS(Int)= 0.00112939 Iteration 2 RMS(Cart)= 0.00087533 RMS(Int)= 0.00063277 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00063277 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04099 0.00255 0.00000 0.01720 0.01773 2.05872 R2 2.04475 0.00012 0.00000 0.00017 0.00017 2.04491 R3 2.60632 0.00205 0.00000 -0.00430 -0.00453 2.60179 R4 4.19176 0.00630 0.00000 0.09598 0.09758 4.28935 R5 3.90480 0.00441 0.00000 0.12193 0.12104 4.02583 R6 2.06133 0.00002 0.00000 -0.00089 -0.00089 2.06044 R7 2.65631 0.00082 0.00000 0.02254 0.02223 2.67854 R8 2.05905 -0.00018 0.00000 0.00013 0.00013 2.05918 R9 2.61705 -0.00029 0.00000 -0.01080 -0.01089 2.60616 R10 2.05777 -0.00305 0.00000 -0.02248 -0.02226 2.03551 R11 2.04545 -0.00009 0.00000 0.00068 0.00068 2.04613 R12 4.16665 0.00530 0.00000 0.16190 0.16091 4.32756 R13 4.04800 0.00677 0.00000 0.14201 0.14234 4.19033 R14 2.04875 0.00082 0.00000 -0.02095 -0.02084 2.02792 R15 2.01814 0.00347 0.00000 0.02978 0.02882 2.04696 R16 2.61719 0.00123 0.00000 -0.01670 -0.01638 2.60081 R17 2.07148 -0.00715 0.00000 -0.04837 -0.04803 2.02345 R18 2.05074 -0.00065 0.00000 -0.00015 -0.00015 2.05059 A1 1.97167 -0.00026 0.00000 -0.01030 -0.00999 1.96168 A2 2.14689 0.00022 0.00000 0.01426 0.01358 2.16047 A3 1.87712 0.00184 0.00000 -0.00242 -0.00218 1.87494 A4 2.11049 -0.00011 0.00000 0.00104 0.00109 2.11158 A5 1.52681 -0.00049 0.00000 -0.00396 -0.00447 1.52234 A6 1.61331 -0.00094 0.00000 -0.00861 -0.00776 1.60556 A7 1.56978 -0.00231 0.00000 -0.01963 -0.02016 1.54961 A8 2.08879 0.00033 0.00000 0.00371 0.00379 2.09259 A9 2.11647 -0.00052 0.00000 0.00189 0.00169 2.11816 A10 2.06580 0.00011 0.00000 -0.00644 -0.00628 2.05952 A11 2.07147 -0.00049 0.00000 -0.00954 -0.00951 2.06196 A12 2.10816 0.00057 0.00000 0.00640 0.00630 2.11445 A13 2.09276 -0.00016 0.00000 0.00145 0.00147 2.09423 A14 2.12755 0.00043 0.00000 0.00266 0.00323 2.13079 A15 2.11001 -0.00062 0.00000 -0.00146 -0.00176 2.10825 A16 1.62505 -0.00062 0.00000 -0.00890 -0.00937 1.61568 A17 1.97708 -0.00014 0.00000 -0.00072 -0.00086 1.97621 A18 1.91068 0.00138 0.00000 0.01741 0.01739 1.92807 A19 1.52088 -0.00002 0.00000 -0.01017 -0.01009 1.51079 A20 1.21052 -0.00230 0.00000 -0.02576 -0.02553 1.18498 A21 2.04217 -0.00117 0.00000 -0.04393 -0.04490 1.99727 A22 2.07167 0.00236 0.00000 0.06384 0.06243 2.13410 A23 2.14732 -0.00158 0.00000 -0.03678 -0.03745 2.10987 A24 1.42611 0.00094 0.00000 -0.02271 -0.02211 1.40399 A25 1.21680 -0.00195 0.00000 -0.01795 -0.01850 1.19831 A26 1.71410 -0.00034 0.00000 -0.01282 -0.01248 1.70162 A27 1.97754 0.00256 0.00000 0.04354 0.04345 2.02099 A28 1.34357 -0.00036 0.00000 -0.01283 -0.01250 1.33108 A29 2.12481 -0.00031 0.00000 -0.00615 -0.00622 2.11859 A30 2.09228 0.00019 0.00000 0.00597 0.00568 2.09796 A31 1.99688 -0.00063 0.00000 -0.00672 -0.00673 1.99015 A32 1.15931 -0.00154 0.00000 -0.03338 -0.03356 1.12575 D1 -1.38614 -0.00063 0.00000 0.00169 0.00207 -1.38408 D2 2.10109 -0.00016 0.00000 -0.01338 -0.01242 2.08867 D3 0.26870 -0.00045 0.00000 -0.00756 -0.00748 0.26122 D4 2.77493 -0.00080 0.00000 0.00464 0.00441 2.77934 D5 -0.53608 -0.00133 0.00000 -0.00176 -0.00168 -0.53775 D6 0.00549 -0.00027 0.00000 -0.00976 -0.00949 -0.00400 D7 2.97767 -0.00080 0.00000 -0.01616 -0.01557 2.96210 D8 -1.53948 0.00086 0.00000 -0.00002 0.00035 -1.53913 D9 1.43270 0.00033 0.00000 -0.00642 -0.00574 1.42696 D10 0.26761 0.00081 0.00000 0.01294 0.01263 0.28023 D11 2.24529 0.00054 0.00000 0.00060 0.00049 2.24578 D12 -1.92847 0.00044 0.00000 0.00177 0.00174 -1.92672 D13 -0.84226 -0.00021 0.00000 -0.02460 -0.02466 -0.86692 D14 -2.97649 0.00089 0.00000 0.01209 0.01192 -2.96457 D15 0.00760 0.00026 0.00000 -0.00002 -0.00013 0.00747 D16 -0.00214 0.00039 0.00000 0.00672 0.00688 0.00474 D17 2.98195 -0.00025 0.00000 -0.00539 -0.00517 2.97678 D18 0.51302 0.00220 0.00000 0.03309 0.03293 0.54595 D19 -3.04408 0.00120 0.00000 0.03431 0.03448 -3.00960 D20 -1.49902 0.00079 0.00000 0.01709 0.01708 -1.48194 D21 -2.78799 0.00153 0.00000 0.01985 0.01969 -2.76830 D22 -0.06190 0.00053 0.00000 0.02108 0.02124 -0.04066 D23 1.48316 0.00012 0.00000 0.00385 0.00384 1.48700 D24 -1.74915 -0.00102 0.00000 -0.01124 -0.01074 -1.75990 D25 1.77907 0.00003 0.00000 -0.01214 -0.01189 1.76718 D26 0.11362 -0.00054 0.00000 -0.00819 -0.00792 0.10570 D27 1.96199 0.00058 0.00000 0.00625 0.00664 1.96863 D28 -0.22819 -0.00004 0.00000 0.00196 0.00198 -0.22620 D29 -2.21272 -0.00003 0.00000 0.00468 0.00495 -2.20777 D30 2.03022 0.00065 0.00000 0.00687 0.00724 2.03746 D31 -0.23629 -0.00014 0.00000 -0.00074 -0.00071 -0.23701 D32 -2.17782 0.00089 0.00000 0.01489 0.01520 -2.16262 D33 1.78564 0.00207 0.00000 0.04799 0.04661 1.83225 D34 -1.57297 -0.00005 0.00000 -0.03892 -0.04140 -1.61438 D35 -1.45693 -0.00031 0.00000 -0.04636 -0.04393 -1.50086 D36 1.91189 0.00139 0.00000 0.03116 0.02922 1.94111 D37 1.23863 0.00023 0.00000 0.06055 0.06169 1.30032 D38 -2.88023 0.00312 0.00000 0.10341 0.10466 -2.77556 D39 -0.15159 0.00082 0.00000 0.08225 0.08299 -0.06861 D40 -2.13383 -0.00194 0.00000 -0.03174 -0.03171 -2.16554 D41 0.03050 0.00095 0.00000 0.01112 0.01127 0.04177 D42 2.75913 -0.00135 0.00000 -0.01003 -0.01041 2.74872 D43 0.11832 -0.00028 0.00000 -0.00497 -0.00472 0.11361 D44 -1.91851 -0.00188 0.00000 -0.02150 -0.02183 -1.94034 D45 1.61520 0.00013 0.00000 -0.00421 -0.00414 1.61107 Item Value Threshold Converged? Maximum Force 0.007146 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.094552 0.001800 NO RMS Displacement 0.026403 0.001200 NO Predicted change in Energy=-4.658455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468637 -0.262760 -0.807722 2 1 0 -1.048482 -1.220308 -1.113381 3 1 0 -2.550491 -0.260715 -0.831744 4 6 0 -0.757718 0.916240 -0.795118 5 1 0 -1.286223 1.869756 -0.813200 6 6 0 0.637894 0.933505 -0.548041 7 1 0 1.118723 1.897318 -0.382966 8 6 0 1.336411 -0.233481 -0.319599 9 1 0 1.050425 -1.169054 -0.770328 10 1 0 2.374299 -0.207152 -0.012240 11 6 0 -0.973540 -1.068124 1.100707 12 1 0 -1.475950 -1.977368 0.831521 13 1 0 -1.628929 -0.282430 1.456351 14 6 0 0.381198 -1.019698 1.338420 15 1 0 0.818924 -0.227960 1.911205 16 1 0 0.971673 -1.929903 1.319359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089429 0.000000 3 H 1.082122 1.804485 0.000000 4 C 1.376810 2.179604 2.144900 0.000000 5 H 2.140310 3.113699 2.477422 1.090338 0.000000 6 C 2.436382 2.793275 3.416496 1.417420 2.156178 7 H 3.397174 3.866507 4.280378 2.157178 2.443282 8 C 2.847352 2.700302 3.920591 2.435847 3.397861 9 H 2.677394 2.127375 3.714222 2.760154 3.833553 10 H 3.924798 3.735563 4.992796 3.418251 4.284216 11 C 2.129750 2.220577 2.621651 2.752896 3.520220 12 H 2.372141 2.130379 2.620684 3.396289 4.188253 13 H 2.269825 2.796436 2.466805 2.695353 3.146460 14 C 2.932707 2.845270 3.725650 3.097898 3.969724 15 H 3.553408 3.690540 4.344859 3.334543 4.031679 16 H 3.641284 3.240798 4.451861 3.944913 4.907475 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379118 2.142827 0.000000 9 H 2.154146 3.091497 1.077145 0.000000 10 H 2.145526 2.478448 1.082763 1.803495 0.000000 11 C 3.053131 3.920804 2.837212 2.758151 3.631522 12 H 3.852883 4.818766 3.503654 3.098688 4.320882 13 H 3.261069 3.960300 3.456824 3.594877 4.264769 14 C 2.727568 3.466424 2.068718 2.217429 2.541056 15 H 2.725741 3.141641 2.290045 2.851293 2.473715 16 H 3.434777 4.191320 2.386852 2.225283 2.590056 11 12 13 14 15 11 C 0.000000 12 H 1.073127 0.000000 13 H 1.083205 1.812907 0.000000 14 C 1.376288 2.150135 2.144314 0.000000 15 H 2.139091 3.081006 2.490350 1.070764 0.000000 16 H 2.138767 2.496216 3.081568 1.085126 1.808377 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 0.722489 -1.310443 0.469811 2 1 0 0.213504 -1.092496 1.408048 3 1 0 0.899060 -2.369238 0.332822 4 6 0 1.426448 -0.374906 -0.254631 5 1 0 2.177093 -0.698642 -0.976133 6 6 0 1.059867 0.994253 -0.244686 7 1 0 1.540722 1.660260 -0.960644 8 6 0 -0.012075 1.440365 0.499553 9 1 0 -0.300141 0.971864 1.425710 10 1 0 -0.362638 2.460893 0.410091 11 6 0 -1.255498 -0.995874 -0.254379 12 1 0 -1.621873 -1.671567 0.494494 13 1 0 -0.866472 -1.479231 -1.142274 14 6 0 -1.587901 0.339626 -0.265130 15 1 0 -1.507861 0.927064 -1.156784 16 1 0 -2.291373 0.732965 0.461444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400602 3.8646174 2.4232392 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 144.1783229200 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001133 -0.005953 -0.003257 Ang= 0.79 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) = 0.115344602352 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002337563 -0.000860610 -0.006105679 2 1 0.000728736 0.003859215 -0.004093729 3 1 0.000043845 0.000399410 0.000467699 4 6 0.002357722 -0.002934650 0.001127063 5 1 0.000194049 -0.000082238 0.000076685 6 6 -0.002615739 -0.000701836 -0.000617098 7 1 -0.000259754 -0.000013363 -0.000199524 8 6 0.001772779 0.003012736 -0.003507754 9 1 0.000349999 -0.003371940 -0.006317517 10 1 0.000048350 0.000260873 0.000554082 11 6 -0.003368950 0.006410181 0.005166751 12 1 -0.001064445 -0.004711890 0.000853060 13 1 -0.000712994 -0.001034223 0.004933221 14 6 -0.002150391 -0.004928719 0.001938432 15 1 0.001624373 0.004355409 0.006540116 16 1 0.000714857 0.000341645 -0.000815810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006540116 RMS 0.002898017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005332119 RMS 0.001447734 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. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05779 0.00874 0.01002 0.01168 0.01345 Eigenvalues --- 0.01647 0.01825 0.02440 0.02653 0.02928 Eigenvalues --- 0.03363 0.03691 0.03921 0.04472 0.04955 Eigenvalues --- 0.05622 0.05702 0.06637 0.07072 0.07680 Eigenvalues --- 0.08870 0.09515 0.10739 0.11279 0.12233 Eigenvalues --- 0.13124 0.14877 0.16482 0.17953 0.20970 Eigenvalues --- 0.22871 0.25255 0.26011 0.27085 0.28103 Eigenvalues --- 0.28554 0.28856 0.34835 0.36900 0.71336 Eigenvalues --- 0.72381 0.80051 Eigenvectors required to have negative eigenvalues: R4 A3 D33 A25 R7 1 0.30088 -0.25343 -0.23552 0.22032 0.21866 D42 D5 D2 D40 A7 1 0.21092 0.20469 -0.20205 0.19173 0.18903 RFO step: Lambda0=9.411800315D-05 Lambda=-5.28384832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.02919691 RMS(Int)= 0.00064083 Iteration 2 RMS(Cart)= 0.00071365 RMS(Int)= 0.00032765 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00032765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05872 -0.00250 0.00000 -0.01435 -0.01426 2.04446 R2 2.04491 -0.00005 0.00000 -0.00110 -0.00110 2.04382 R3 2.60179 -0.00222 0.00000 -0.00252 -0.00275 2.59904 R4 4.28935 0.00533 0.00000 0.15506 0.15489 4.44424 R5 4.02583 0.00457 0.00000 0.13818 0.13860 4.16444 R6 2.06044 -0.00017 0.00000 0.00103 0.00103 2.06147 R7 2.67854 -0.00301 0.00000 -0.01936 -0.01994 2.65859 R8 2.05918 -0.00016 0.00000 -0.00026 -0.00026 2.05892 R9 2.60616 -0.00117 0.00000 -0.00390 -0.00427 2.60189 R10 2.03551 0.00323 0.00000 0.00814 0.00825 2.04376 R11 2.04613 0.00021 0.00000 0.00015 0.00015 2.04627 R12 4.32756 0.00490 0.00000 0.11322 0.11327 4.44083 R13 4.19033 0.00470 0.00000 0.12655 0.12644 4.31677 R14 2.02792 0.00330 0.00000 0.01459 0.01438 2.04229 R15 2.04696 -0.00136 0.00000 -0.00680 -0.00649 2.04047 R16 2.60081 0.00203 0.00000 0.01033 0.01091 2.61172 R17 2.02345 0.00469 0.00000 0.02780 0.02791 2.05136 R18 2.05059 0.00012 0.00000 -0.00081 -0.00081 2.04978 A1 1.96168 0.00053 0.00000 0.00921 0.00931 1.97099 A2 2.16047 -0.00068 0.00000 -0.01233 -0.01231 2.14816 A3 1.87494 0.00079 0.00000 0.03924 0.03907 1.91401 A4 2.11158 0.00007 0.00000 -0.00257 -0.00284 2.10874 A5 1.52234 -0.00064 0.00000 -0.02490 -0.02475 1.49759 A6 1.60556 0.00010 0.00000 0.00168 0.00167 1.60723 A7 1.54961 -0.00003 0.00000 -0.04672 -0.04636 1.50326 A8 2.09259 -0.00048 0.00000 0.00133 0.00157 2.09416 A9 2.11816 0.00132 0.00000 -0.00468 -0.00520 2.11295 A10 2.05952 -0.00075 0.00000 0.00343 0.00369 2.06321 A11 2.06196 -0.00016 0.00000 0.00670 0.00698 2.06894 A12 2.11445 -0.00006 0.00000 -0.01435 -0.01505 2.09941 A13 2.09423 0.00026 0.00000 0.00608 0.00642 2.10066 A14 2.13079 -0.00100 0.00000 -0.01319 -0.01309 2.11769 A15 2.10825 0.00042 0.00000 0.00133 0.00118 2.10942 A16 1.61568 0.00011 0.00000 -0.00813 -0.00799 1.60769 A17 1.97621 0.00057 0.00000 0.00679 0.00674 1.98296 A18 1.92807 0.00073 0.00000 0.04074 0.04070 1.96877 A19 1.51079 -0.00070 0.00000 -0.01863 -0.01864 1.49215 A20 1.18498 -0.00039 0.00000 -0.03452 -0.03449 1.15049 A21 1.99727 0.00082 0.00000 -0.00530 -0.00598 1.99129 A22 2.13410 -0.00195 0.00000 -0.03208 -0.03247 2.10163 A23 2.10987 0.00141 0.00000 0.02334 0.02320 2.13307 A24 1.40399 -0.00009 0.00000 -0.00336 -0.00333 1.40066 A25 1.19831 -0.00083 0.00000 -0.05806 -0.05772 1.14059 A26 1.70162 0.00016 0.00000 0.00072 0.00124 1.70287 A27 2.02099 0.00005 0.00000 0.02450 0.02420 2.04519 A28 1.33108 -0.00083 0.00000 -0.03241 -0.03243 1.29865 A29 2.11859 -0.00066 0.00000 -0.00586 -0.00587 2.11272 A30 2.09796 0.00085 0.00000 0.00779 0.00748 2.10544 A31 1.99015 0.00019 0.00000 0.00079 0.00100 1.99115 A32 1.12575 -0.00040 0.00000 -0.02929 -0.02903 1.09672 D1 -1.38408 0.00036 0.00000 0.00024 0.00030 -1.38378 D2 2.08867 0.00056 0.00000 0.01869 0.01873 2.10740 D3 0.26122 0.00015 0.00000 -0.00772 -0.00732 0.25390 D4 2.77934 -0.00030 0.00000 -0.01048 -0.01022 2.76912 D5 -0.53775 0.00017 0.00000 -0.00957 -0.00944 -0.54720 D6 -0.00400 -0.00014 0.00000 0.00761 0.00765 0.00365 D7 2.96210 0.00033 0.00000 0.00853 0.00843 2.97053 D8 -1.53913 0.00054 0.00000 0.03568 0.03551 -1.50362 D9 1.42696 0.00101 0.00000 0.03660 0.03629 1.46326 D10 0.28023 0.00011 0.00000 0.01035 0.01039 0.29063 D11 2.24578 0.00052 0.00000 0.01513 0.01478 2.26056 D12 -1.92672 0.00058 0.00000 0.01221 0.01173 -1.91499 D13 -0.86692 0.00090 0.00000 0.01460 0.01519 -0.85173 D14 -2.96457 -0.00059 0.00000 -0.00322 -0.00298 -2.96755 D15 0.00747 -0.00031 0.00000 -0.01307 -0.01293 -0.00546 D16 0.00474 -0.00010 0.00000 -0.00250 -0.00240 0.00234 D17 2.97678 0.00018 0.00000 -0.01235 -0.01235 2.96443 D18 0.54595 -0.00021 0.00000 0.03218 0.03234 0.57829 D19 -3.00960 -0.00010 0.00000 0.01901 0.01921 -2.99039 D20 -1.48194 -0.00084 0.00000 -0.00749 -0.00724 -1.48918 D21 -2.76830 0.00002 0.00000 0.02216 0.02221 -2.74609 D22 -0.04066 0.00014 0.00000 0.00899 0.00908 -0.03158 D23 1.48700 -0.00061 0.00000 -0.01751 -0.01738 1.46963 D24 -1.75990 0.00000 0.00000 -0.01576 -0.01545 -1.77535 D25 1.76718 -0.00010 0.00000 -0.00273 -0.00240 1.76478 D26 0.10570 0.00014 0.00000 -0.00279 -0.00263 0.10307 D27 1.96863 -0.00086 0.00000 -0.00323 -0.00312 1.96551 D28 -0.22620 -0.00003 0.00000 0.00227 0.00216 -0.22404 D29 -2.20777 -0.00045 0.00000 -0.00186 -0.00161 -2.20938 D30 2.03746 -0.00065 0.00000 0.01162 0.01212 2.04958 D31 -0.23701 0.00003 0.00000 0.00416 0.00408 -0.23292 D32 -2.16262 0.00018 0.00000 0.01905 0.01945 -2.14316 D33 1.83225 0.00045 0.00000 0.07382 0.07318 1.90543 D34 -1.61438 0.00175 0.00000 0.02877 0.02907 -1.58531 D35 -1.50086 -0.00003 0.00000 -0.04011 -0.03937 -1.54023 D36 1.94111 -0.00066 0.00000 0.01481 0.01643 1.95755 D37 1.30032 -0.00138 0.00000 -0.00082 -0.00076 1.29956 D38 -2.77556 -0.00159 0.00000 0.02859 0.02875 -2.74682 D39 -0.06861 -0.00052 0.00000 0.03615 0.03611 -0.03250 D40 -2.16554 -0.00016 0.00000 -0.05442 -0.05456 -2.22010 D41 0.04177 -0.00036 0.00000 -0.02500 -0.02505 0.01671 D42 2.74872 0.00071 0.00000 -0.01744 -0.01769 2.73103 D43 0.11361 0.00004 0.00000 -0.00450 -0.00439 0.10922 D44 -1.94034 0.00034 0.00000 -0.02356 -0.02411 -1.96445 D45 1.61107 -0.00084 0.00000 -0.03245 -0.03268 1.57839 Item Value Threshold Converged? Maximum Force 0.005332 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.121455 0.001800 NO RMS Displacement 0.029511 0.001200 NO Predicted change in Energy=-2.588786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441291 -0.275005 -0.820396 2 1 0 -1.005738 -1.207956 -1.152612 3 1 0 -2.522541 -0.282615 -0.844402 4 6 0 -0.745344 0.910976 -0.793831 5 1 0 -1.284230 1.859465 -0.793382 6 6 0 0.641380 0.933779 -0.557710 7 1 0 1.123713 1.894713 -0.381514 8 6 0 1.328329 -0.239702 -0.341399 9 1 0 1.036475 -1.160217 -0.828364 10 1 0 2.363013 -0.226906 -0.022322 11 6 0 -0.995200 -1.044474 1.125779 12 1 0 -1.479578 -1.973017 0.858993 13 1 0 -1.665191 -0.295401 1.520622 14 6 0 0.367922 -1.005767 1.350483 15 1 0 0.814198 -0.219692 1.951569 16 1 0 0.963661 -1.910314 1.291712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081883 0.000000 3 H 1.081543 1.803313 0.000000 4 C 1.375355 2.164810 2.141412 0.000000 5 H 2.140412 3.100915 2.474777 1.090885 0.000000 6 C 2.422330 2.766574 3.401794 1.406867 2.149514 7 H 3.388147 3.841316 4.272024 2.152003 2.443167 8 C 2.810957 2.653950 3.883819 2.414306 3.381753 9 H 2.631157 2.068345 3.665656 2.732382 3.808593 10 H 3.887411 3.686258 4.954549 3.398806 4.271986 11 C 2.139783 2.284273 2.606686 2.751566 3.492790 12 H 2.388526 2.203724 2.616636 3.404166 4.178089 13 H 2.351788 2.900658 2.515661 2.767337 3.184838 14 C 2.918900 2.862396 3.700709 3.084047 3.941487 15 H 3.574084 3.731591 4.353761 3.353774 4.032499 16 H 3.594305 3.216608 4.400681 3.902547 4.859205 6 7 8 9 10 6 C 0.000000 7 H 1.089534 0.000000 8 C 1.376861 2.144576 0.000000 9 H 2.148062 3.088670 1.081509 0.000000 10 H 2.144260 2.483174 1.082842 1.811208 0.000000 11 C 3.070181 3.924353 2.863399 2.821308 3.641998 12 H 3.867166 4.824450 3.511362 3.136613 4.311743 13 H 3.339253 4.024016 3.525817 3.683021 4.314139 14 C 2.734560 3.461765 2.090862 2.284337 2.543935 15 H 2.767100 3.163824 2.349986 2.943132 2.509009 16 H 3.407799 4.159752 2.364526 2.250039 2.553182 11 12 13 14 15 11 C 0.000000 12 H 1.080735 0.000000 13 H 1.079768 1.812899 0.000000 14 C 1.382061 2.142520 2.160350 0.000000 15 H 2.153164 3.086953 2.517700 1.085532 0.000000 16 H 2.148104 2.482055 3.093737 1.084696 1.820976 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 0.553444 -1.365869 0.489477 2 1 0 0.132634 -1.061468 1.438544 3 1 0 0.580733 -2.439965 0.365747 4 6 0 1.353497 -0.548034 -0.273845 5 1 0 2.023855 -0.981076 -1.017569 6 6 0 1.180805 0.848177 -0.266895 7 1 0 1.719619 1.443035 -1.003718 8 6 0 0.196085 1.422233 0.505459 9 1 0 -0.095000 0.994246 1.455068 10 1 0 -0.037887 2.475571 0.414448 11 6 0 -1.382274 -0.841954 -0.256970 12 1 0 -1.833646 -1.443017 0.519544 13 1 0 -1.131420 -1.392906 -1.151075 14 6 0 -1.535348 0.531604 -0.256526 15 1 0 -1.422037 1.107898 -1.169448 16 1 0 -2.134105 1.020738 0.504266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4522075 3.8306886 2.4369975 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 144.0886383084 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997886 0.003358 -0.006742 0.064546 Ang= 7.45 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) = 0.113364199695 A.U. after 15 cycles NFock= 14 Conv=0.15D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002650393 -0.000516652 -0.001722858 2 1 0.001383814 -0.000290080 -0.002603230 3 1 -0.000446379 -0.000053130 0.000306418 4 6 -0.005401740 0.001354949 -0.000679033 5 1 -0.000128273 -0.000029824 -0.000041856 6 6 0.003868255 0.001652671 0.001847584 7 1 0.000135031 0.000119654 -0.000020940 8 6 0.004838118 -0.000342112 -0.001536493 9 1 0.000476418 -0.002435188 -0.002293102 10 1 -0.000023241 -0.000174869 0.000069561 11 6 0.003563562 -0.000546157 0.001988940 12 1 -0.000925296 -0.001000652 0.000092391 13 1 0.000657988 0.000952415 0.002024135 14 6 -0.003898079 0.001564146 0.002214519 15 1 -0.001119241 -0.000820351 0.000215384 16 1 -0.000330542 0.000565179 0.000138580 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401740 RMS 0.001817314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006391475 RMS 0.001054101 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. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05688 0.00604 0.00997 0.01204 0.01492 Eigenvalues --- 0.01595 0.02036 0.02433 0.02656 0.02928 Eigenvalues --- 0.03351 0.03713 0.03917 0.04444 0.04965 Eigenvalues --- 0.05595 0.05927 0.06598 0.06965 0.07686 Eigenvalues --- 0.08811 0.09432 0.10736 0.11272 0.12190 Eigenvalues --- 0.13193 0.14862 0.16411 0.17732 0.20993 Eigenvalues --- 0.22788 0.25220 0.26123 0.27081 0.28096 Eigenvalues --- 0.28592 0.28855 0.35113 0.37138 0.71455 Eigenvalues --- 0.72367 0.80080 Eigenvectors required to have negative eigenvalues: R4 A3 D33 R7 D42 1 0.33861 -0.24667 -0.21650 0.21328 0.20844 D5 A25 D2 D4 R3 1 0.20402 0.20371 -0.19836 0.18107 -0.18071 RFO step: Lambda0=1.747781459D-04 Lambda=-2.25057559D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.03555923 RMS(Int)= 0.00155386 Iteration 2 RMS(Cart)= 0.00132331 RMS(Int)= 0.00060779 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00060779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04446 0.00159 0.00000 -0.00837 -0.00835 2.03611 R2 2.04382 0.00044 0.00000 0.00160 0.00160 2.04542 R3 2.59904 0.00136 0.00000 0.00605 0.00604 2.60509 R4 4.44424 0.00149 0.00000 0.07773 0.07781 4.52205 R5 4.16444 0.00198 0.00000 0.15028 0.14948 4.31392 R6 2.06147 0.00004 0.00000 -0.00432 -0.00432 2.05716 R7 2.65859 0.00639 0.00000 0.03747 0.03791 2.69650 R8 2.05892 0.00016 0.00000 -0.00010 -0.00010 2.05882 R9 2.60189 0.00273 0.00000 0.00753 0.00799 2.60988 R10 2.04376 0.00168 0.00000 0.03206 0.03182 2.07558 R11 2.04627 0.00000 0.00000 -0.00166 -0.00166 2.04461 R12 4.44083 0.00114 0.00000 0.13634 0.13620 4.57703 R13 4.31677 0.00271 0.00000 0.06850 0.06907 4.38584 R14 2.04229 0.00124 0.00000 0.00858 0.00913 2.05142 R15 2.04047 0.00069 0.00000 -0.00169 -0.00204 2.03843 R16 2.61172 -0.00239 0.00000 -0.01204 -0.01248 2.59924 R17 2.05136 -0.00094 0.00000 -0.01648 -0.01648 2.03488 R18 2.04978 -0.00066 0.00000 -0.00067 -0.00067 2.04911 A1 1.97099 0.00017 0.00000 0.02678 0.02670 1.99769 A2 2.14816 -0.00007 0.00000 -0.05068 -0.05194 2.09623 A3 1.91401 0.00030 0.00000 0.07565 0.07660 1.99061 A4 2.10874 0.00005 0.00000 0.00859 0.00875 2.11749 A5 1.49759 0.00054 0.00000 -0.02903 -0.02954 1.46804 A6 1.60723 -0.00112 0.00000 0.00131 0.00233 1.60956 A7 1.50326 -0.00049 0.00000 -0.08221 -0.08261 1.42065 A8 2.09416 0.00001 0.00000 0.00914 0.00945 2.10361 A9 2.11295 -0.00024 0.00000 -0.00974 -0.01045 2.10251 A10 2.06321 0.00016 0.00000 -0.00235 -0.00214 2.06107 A11 2.06894 -0.00015 0.00000 -0.01290 -0.01276 2.05618 A12 2.09941 0.00026 0.00000 0.01754 0.01739 2.11679 A13 2.10066 -0.00018 0.00000 -0.00477 -0.00476 2.09590 A14 2.11769 0.00054 0.00000 0.05354 0.05255 2.17024 A15 2.10942 0.00024 0.00000 0.00502 0.00480 2.11422 A16 1.60769 -0.00131 0.00000 -0.03837 -0.03716 1.57053 A17 1.98296 -0.00036 0.00000 -0.03842 -0.03876 1.94420 A18 1.96877 -0.00040 0.00000 -0.02224 -0.02181 1.94696 A19 1.49215 0.00079 0.00000 0.00921 0.00887 1.50102 A20 1.15049 -0.00008 0.00000 0.00031 0.00006 1.15055 A21 1.99129 0.00024 0.00000 0.00981 0.00809 1.99938 A22 2.10163 0.00052 0.00000 0.02119 0.02142 2.12305 A23 2.13307 -0.00076 0.00000 -0.05241 -0.05285 2.08022 A24 1.40066 0.00059 0.00000 -0.00758 -0.00777 1.39289 A25 1.14059 0.00060 0.00000 -0.04717 -0.04850 1.09209 A26 1.70287 0.00109 0.00000 0.01797 0.01791 1.72078 A27 2.04519 -0.00019 0.00000 0.04500 0.04507 2.09026 A28 1.29865 -0.00056 0.00000 -0.03753 -0.03733 1.26132 A29 2.11272 -0.00024 0.00000 -0.02204 -0.02289 2.08983 A30 2.10544 -0.00005 0.00000 0.00776 0.00804 2.11348 A31 1.99115 0.00010 0.00000 0.00373 0.00401 1.99516 A32 1.09672 0.00065 0.00000 -0.02804 -0.02861 1.06812 D1 -1.38378 -0.00030 0.00000 0.01370 0.01228 -1.37150 D2 2.10740 -0.00076 0.00000 0.05692 0.05533 2.16273 D3 0.25390 0.00052 0.00000 0.02448 0.02511 0.27901 D4 2.76912 0.00013 0.00000 -0.05507 -0.05489 2.71422 D5 -0.54720 -0.00034 0.00000 -0.07519 -0.07505 -0.62225 D6 0.00365 -0.00038 0.00000 -0.01069 -0.01108 -0.00742 D7 2.97053 -0.00086 0.00000 -0.03081 -0.03124 2.93929 D8 -1.50362 -0.00034 0.00000 0.02235 0.02211 -1.48151 D9 1.46326 -0.00082 0.00000 0.00223 0.00195 1.46521 D10 0.29063 -0.00070 0.00000 -0.04070 -0.04065 0.24998 D11 2.26056 -0.00031 0.00000 -0.01718 -0.01756 2.24300 D12 -1.91499 -0.00019 0.00000 -0.00861 -0.00869 -1.92368 D13 -0.85173 -0.00051 0.00000 -0.00773 -0.00680 -0.85852 D14 -2.96755 0.00041 0.00000 -0.00223 -0.00260 -2.97015 D15 -0.00546 -0.00001 0.00000 -0.00364 -0.00401 -0.00947 D16 0.00234 -0.00007 0.00000 -0.02086 -0.02112 -0.01878 D17 2.96443 -0.00050 0.00000 -0.02227 -0.02253 2.94190 D18 0.57829 -0.00018 0.00000 -0.00082 -0.00173 0.57656 D19 -2.99039 0.00091 0.00000 0.04610 0.04618 -2.94421 D20 -1.48918 0.00104 0.00000 0.03392 0.03406 -1.45512 D21 -2.74609 -0.00061 0.00000 -0.00304 -0.00393 -2.75002 D22 -0.03158 0.00048 0.00000 0.04388 0.04398 0.01240 D23 1.46963 0.00061 0.00000 0.03170 0.03186 1.50149 D24 -1.77535 0.00167 0.00000 0.04145 0.04145 -1.73390 D25 1.76478 0.00054 0.00000 -0.01030 -0.00987 1.75491 D26 0.10307 -0.00003 0.00000 0.00715 0.00674 0.10981 D27 1.96551 -0.00032 0.00000 0.00796 0.00828 1.97379 D28 -0.22404 -0.00009 0.00000 -0.02451 -0.02460 -0.24865 D29 -2.20938 0.00001 0.00000 0.01563 0.01570 -2.19368 D30 2.04958 0.00032 0.00000 -0.01949 -0.01947 2.03011 D31 -0.23292 -0.00011 0.00000 -0.03329 -0.03435 -0.26727 D32 -2.14316 0.00000 0.00000 -0.01560 -0.01549 -2.15865 D33 1.90543 -0.00076 0.00000 0.06099 0.06163 1.96706 D34 -1.58531 -0.00095 0.00000 -0.01291 -0.01350 -1.59880 D35 -1.54023 0.00112 0.00000 -0.02211 -0.02279 -1.56301 D36 1.95755 0.00101 0.00000 0.03649 0.03411 1.99166 D37 1.29956 -0.00065 0.00000 -0.03194 -0.03190 1.26766 D38 -2.74682 -0.00012 0.00000 0.02949 0.02894 -2.71787 D39 -0.03250 -0.00063 0.00000 0.00136 0.00126 -0.03124 D40 -2.22010 -0.00062 0.00000 -0.09769 -0.09709 -2.31719 D41 0.01671 -0.00008 0.00000 -0.03626 -0.03625 -0.01953 D42 2.73103 -0.00059 0.00000 -0.06439 -0.06393 2.66710 D43 0.10922 0.00007 0.00000 0.01533 0.01588 0.12511 D44 -1.96445 -0.00113 0.00000 -0.03476 -0.03386 -1.99830 D45 1.57839 -0.00062 0.00000 -0.00979 -0.00945 1.56894 Item Value Threshold Converged? Maximum Force 0.006391 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.150025 0.001800 NO RMS Displacement 0.035740 0.001200 NO Predicted change in Energy=-1.165363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454001 -0.277154 -0.815330 2 1 0 -0.999918 -1.160964 -1.232002 3 1 0 -2.535996 -0.296846 -0.793821 4 6 0 -0.758291 0.912761 -0.793067 5 1 0 -1.288654 1.862853 -0.760062 6 6 0 0.651732 0.922419 -0.574296 7 1 0 1.132820 1.884653 -0.402169 8 6 0 1.353662 -0.249141 -0.369007 9 1 0 1.100147 -1.212572 -0.831503 10 1 0 2.379729 -0.233797 -0.026088 11 6 0 -1.002962 -1.045136 1.113041 12 1 0 -1.492192 -1.975784 0.842856 13 1 0 -1.651470 -0.313743 1.569194 14 6 0 0.350048 -0.984352 1.352937 15 1 0 0.747471 -0.200752 1.975469 16 1 0 0.967454 -1.874578 1.307074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077463 0.000000 3 H 1.082387 1.816105 0.000000 4 C 1.378552 2.133397 2.150205 0.000000 5 H 2.147097 3.074014 2.494254 1.088600 0.000000 6 C 2.435403 2.738798 3.420001 1.426927 2.164261 7 H 3.396432 3.809590 4.286319 2.161868 2.447876 8 C 2.843055 2.667494 3.913078 2.447487 3.405184 9 H 2.720100 2.138536 3.749868 2.823528 3.894832 10 H 3.914367 3.706195 4.975715 3.427830 4.288554 11 C 2.124110 2.347904 2.558564 2.743441 3.470812 12 H 2.374106 2.282827 2.566528 3.399786 4.164842 13 H 2.392966 2.998166 2.523194 2.807554 3.208527 14 C 2.907938 2.921559 3.662032 3.071284 3.905981 15 H 3.555400 3.776671 4.296434 3.342457 3.985900 16 H 3.594413 3.290396 4.379173 3.893333 4.830266 6 7 8 9 10 6 C 0.000000 7 H 1.089479 0.000000 8 C 1.381087 2.145448 0.000000 9 H 2.196684 3.127011 1.098350 0.000000 10 H 2.150195 2.486775 1.081962 1.801117 0.000000 11 C 3.075125 3.929515 2.895471 2.869209 3.660395 12 H 3.873540 4.831537 3.542428 3.179024 4.333746 13 H 3.380442 4.058508 3.576537 3.760670 4.336114 14 C 2.727823 3.453161 2.124351 2.320886 2.566057 15 H 2.787827 3.185996 2.422060 3.004539 2.582942 16 H 3.385620 4.132877 2.366527 2.242626 2.542441 11 12 13 14 15 11 C 0.000000 12 H 1.085566 0.000000 13 H 1.078690 1.820801 0.000000 14 C 1.375457 2.153362 2.121923 0.000000 15 H 2.126213 3.074027 2.435723 1.076810 0.000000 16 H 2.146664 2.505115 3.060013 1.084341 1.815720 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 0.432445 -1.410688 0.496014 2 1 0 0.144461 -1.050968 1.469972 3 1 0 0.327326 -2.479843 0.364027 4 6 0 1.295978 -0.673535 -0.285857 5 1 0 1.898299 -1.158027 -1.052359 6 6 0 1.245904 0.752449 -0.272304 7 1 0 1.828636 1.288651 -1.020552 8 6 0 0.331239 1.430534 0.509355 9 1 0 -0.029391 1.080430 1.485954 10 1 0 0.169669 2.493321 0.386802 11 6 0 -1.446195 -0.733145 -0.227514 12 1 0 -1.937569 -1.289438 0.564662 13 1 0 -1.306392 -1.285847 -1.143237 14 6 0 -1.479648 0.641185 -0.271980 15 1 0 -1.348472 1.148522 -1.212683 16 1 0 -2.024904 1.212406 0.471122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731413 3.8308214 2.4258277 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 143.7348090460 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 0.005493 -0.003547 0.042051 Ang= 4.88 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) = 0.113847674483 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000954663 0.006267354 -0.002173514 2 1 0.000315121 -0.005296248 0.000269009 3 1 0.000577607 0.000007569 -0.000731726 4 6 0.009832503 -0.002027112 0.003976615 5 1 0.000409244 -0.000016520 0.000322866 6 6 -0.007557836 -0.006826244 -0.001710057 7 1 -0.000236404 -0.000480565 0.000160870 8 6 -0.002618107 -0.000456197 -0.002590921 9 1 -0.001381672 0.008267750 0.001073076 10 1 0.000404047 0.001548460 -0.000526483 11 6 -0.002558053 -0.003066185 0.001833702 12 1 0.001049991 0.001485491 -0.000224695 13 1 -0.003634015 0.002122614 -0.001172730 14 6 0.000863195 -0.005583394 0.002294273 15 1 0.003337069 0.003164886 0.000212977 16 1 0.000242644 0.000888340 -0.001013262 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832503 RMS 0.003188110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010647814 RMS 0.001937473 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. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05702 0.00561 0.00998 0.01210 0.01566 Eigenvalues --- 0.01616 0.02365 0.02415 0.02668 0.02947 Eigenvalues --- 0.03351 0.03745 0.03957 0.04407 0.04989 Eigenvalues --- 0.05615 0.06316 0.06771 0.06871 0.07878 Eigenvalues --- 0.08806 0.09261 0.10708 0.11246 0.12312 Eigenvalues --- 0.13126 0.14928 0.16355 0.17650 0.20964 Eigenvalues --- 0.22806 0.25189 0.26324 0.27073 0.28083 Eigenvalues --- 0.28599 0.28855 0.35902 0.37329 0.71585 Eigenvalues --- 0.72583 0.80195 Eigenvectors required to have negative eigenvalues: R4 A3 D33 R7 A25 1 -0.33244 0.25558 0.22615 -0.22030 -0.20952 D42 D5 D2 A7 R3 1 -0.20598 -0.20090 0.19390 -0.18574 0.18042 RFO step: Lambda0=1.581116360D-06 Lambda=-2.02378515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02265703 RMS(Int)= 0.00052341 Iteration 2 RMS(Cart)= 0.00042920 RMS(Int)= 0.00019083 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03611 0.00361 0.00000 0.02401 0.02403 2.06014 R2 2.04542 -0.00059 0.00000 -0.00212 -0.00212 2.04329 R3 2.60509 -0.00184 0.00000 0.00293 0.00298 2.60806 R4 4.52205 0.00110 0.00000 0.01957 0.01973 4.54178 R5 4.31392 -0.00062 0.00000 0.00186 0.00191 4.31583 R6 2.05716 -0.00020 0.00000 0.00187 0.00187 2.05903 R7 2.69650 -0.01065 0.00000 -0.03773 -0.03781 2.65869 R8 2.05882 -0.00050 0.00000 0.00129 0.00129 2.06011 R9 2.60988 -0.00762 0.00000 -0.00662 -0.00676 2.60312 R10 2.07558 -0.00554 0.00000 -0.03804 -0.03799 2.03759 R11 2.04461 0.00024 0.00000 0.00073 0.00073 2.04534 R12 4.57703 0.00080 0.00000 -0.00511 -0.00500 4.57203 R13 4.38584 -0.00008 0.00000 0.04171 0.04145 4.42729 R14 2.05142 -0.00094 0.00000 -0.01065 -0.01065 2.04078 R15 2.03843 0.00173 0.00000 0.01540 0.01539 2.05382 R16 2.59924 0.00347 0.00000 0.01462 0.01471 2.61394 R17 2.03488 0.00268 0.00000 0.01687 0.01678 2.05166 R18 2.04911 -0.00055 0.00000 -0.00419 -0.00419 2.04492 A1 1.99769 -0.00065 0.00000 -0.01919 -0.01919 1.97851 A2 2.09623 0.00068 0.00000 0.02580 0.02576 2.12199 A3 1.99061 -0.00007 0.00000 -0.00354 -0.00372 1.98688 A4 2.11749 0.00025 0.00000 -0.00274 -0.00276 2.11473 A5 1.46804 -0.00078 0.00000 -0.00286 -0.00292 1.46512 A6 1.60956 0.00008 0.00000 -0.00656 -0.00637 1.60318 A7 1.42065 -0.00037 0.00000 -0.00010 -0.00015 1.42050 A8 2.10361 -0.00030 0.00000 -0.00473 -0.00466 2.09894 A9 2.10251 0.00120 0.00000 -0.00070 -0.00088 2.10162 A10 2.06107 -0.00068 0.00000 0.00652 0.00661 2.06768 A11 2.05618 -0.00044 0.00000 0.01366 0.01381 2.06999 A12 2.11679 0.00133 0.00000 -0.01216 -0.01252 2.10427 A13 2.09590 -0.00072 0.00000 -0.00050 -0.00032 2.09558 A14 2.17024 -0.00211 0.00000 -0.03550 -0.03576 2.13449 A15 2.11422 -0.00007 0.00000 -0.00394 -0.00398 2.11024 A16 1.57053 0.00091 0.00000 0.00433 0.00465 1.57518 A17 1.94420 0.00181 0.00000 0.02903 0.02875 1.97296 A18 1.94696 0.00102 0.00000 0.03550 0.03580 1.98276 A19 1.50102 -0.00080 0.00000 -0.00858 -0.00891 1.49211 A20 1.15055 0.00101 0.00000 -0.01542 -0.01577 1.13479 A21 1.99938 -0.00043 0.00000 -0.01369 -0.01370 1.98568 A22 2.12305 -0.00002 0.00000 -0.01872 -0.01868 2.10437 A23 2.08022 0.00112 0.00000 0.03015 0.03019 2.11041 A24 1.39289 0.00095 0.00000 0.00183 0.00184 1.39474 A25 1.09209 -0.00055 0.00000 -0.01080 -0.01080 1.08130 A26 1.72078 -0.00119 0.00000 -0.01203 -0.01193 1.70885 A27 2.09026 -0.00237 0.00000 -0.01970 -0.01972 2.07053 A28 1.26132 0.00146 0.00000 0.00797 0.00790 1.26922 A29 2.08983 0.00129 0.00000 0.01821 0.01819 2.10802 A30 2.11348 0.00008 0.00000 -0.00539 -0.00545 2.10803 A31 1.99516 -0.00041 0.00000 -0.00374 -0.00388 1.99128 A32 1.06812 0.00050 0.00000 0.00365 0.00356 1.07168 D1 -1.37150 -0.00008 0.00000 -0.00481 -0.00486 -1.37636 D2 2.16273 -0.00086 0.00000 -0.01372 -0.01365 2.14908 D3 0.27901 -0.00135 0.00000 -0.01928 -0.01929 0.25972 D4 2.71422 0.00081 0.00000 0.01832 0.01840 2.73262 D5 -0.62225 0.00210 0.00000 0.02561 0.02562 -0.59663 D6 -0.00742 0.00017 0.00000 0.01187 0.01192 0.00449 D7 2.93929 0.00146 0.00000 0.01917 0.01913 2.95842 D8 -1.48151 0.00104 0.00000 0.01916 0.01913 -1.46238 D9 1.46521 0.00233 0.00000 0.02645 0.02635 1.49155 D10 0.24998 0.00180 0.00000 0.02867 0.02860 0.27857 D11 2.24300 0.00074 0.00000 0.00602 0.00597 2.24898 D12 -1.92368 0.00100 0.00000 0.00395 0.00390 -1.91978 D13 -0.85852 0.00111 0.00000 0.01355 0.01367 -0.84485 D14 -2.97015 -0.00101 0.00000 -0.00380 -0.00368 -2.97382 D15 -0.00947 0.00004 0.00000 0.00252 0.00255 -0.00691 D16 -0.01878 0.00029 0.00000 0.00211 0.00219 -0.01658 D17 2.94190 0.00133 0.00000 0.00843 0.00842 2.95032 D18 0.57656 -0.00074 0.00000 0.01164 0.01164 0.58820 D19 -2.94421 -0.00161 0.00000 -0.01707 -0.01670 -2.96091 D20 -1.45512 -0.00199 0.00000 -0.02429 -0.02411 -1.47923 D21 -2.75002 0.00036 0.00000 0.01950 0.01938 -2.73064 D22 0.01240 -0.00051 0.00000 -0.00921 -0.00896 0.00344 D23 1.50149 -0.00089 0.00000 -0.01642 -0.01637 1.48512 D24 -1.73390 -0.00086 0.00000 -0.01861 -0.01791 -1.75181 D25 1.75491 0.00020 0.00000 0.01244 0.01338 1.76829 D26 0.10981 -0.00008 0.00000 -0.00498 -0.00509 0.10472 D27 1.97379 -0.00113 0.00000 -0.01337 -0.01313 1.96065 D28 -0.24865 0.00047 0.00000 0.01343 0.01361 -0.23504 D29 -2.19368 -0.00124 0.00000 -0.01731 -0.01715 -2.21083 D30 2.03011 -0.00002 0.00000 0.02172 0.02187 2.05197 D31 -0.26727 0.00098 0.00000 0.02188 0.02161 -0.24566 D32 -2.15865 0.00038 0.00000 0.01937 0.01939 -2.13926 D33 1.96706 0.00071 0.00000 0.01517 0.01491 1.98197 D34 -1.59880 0.00267 0.00000 0.01712 0.01716 -1.58165 D35 -1.56301 -0.00037 0.00000 -0.01481 -0.01468 -1.57770 D36 1.99166 -0.00199 0.00000 -0.00426 -0.00413 1.98753 D37 1.26766 0.00185 0.00000 0.03515 0.03525 1.30291 D38 -2.71787 -0.00151 0.00000 0.01063 0.01057 -2.70730 D39 -0.03124 0.00084 0.00000 0.03281 0.03290 0.00166 D40 -2.31719 0.00351 0.00000 0.02624 0.02631 -2.29088 D41 -0.01953 0.00016 0.00000 0.00171 0.00163 -0.01790 D42 2.66710 0.00250 0.00000 0.02389 0.02396 2.69106 D43 0.12511 -0.00079 0.00000 -0.01333 -0.01298 0.11213 D44 -1.99830 0.00215 0.00000 0.00672 0.00712 -1.99118 D45 1.56894 -0.00013 0.00000 -0.01313 -0.01293 1.55601 Item Value Threshold Converged? Maximum Force 0.010648 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.084617 0.001800 NO RMS Displacement 0.022787 0.001200 NO Predicted change in Energy=-1.039910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430023 -0.287560 -0.819556 2 1 0 -0.977289 -1.195037 -1.219563 3 1 0 -2.511012 -0.311946 -0.819257 4 6 0 -0.742591 0.908697 -0.785548 5 1 0 -1.285158 1.853047 -0.753461 6 6 0 0.646871 0.925703 -0.565254 7 1 0 1.135126 1.883751 -0.385787 8 6 0 1.339971 -0.249007 -0.372356 9 1 0 1.064891 -1.167794 -0.865075 10 1 0 2.369823 -0.238663 -0.039529 11 6 0 -1.013796 -1.030892 1.123492 12 1 0 -1.495638 -1.962963 0.867904 13 1 0 -1.682651 -0.300120 1.570502 14 6 0 0.348622 -0.984369 1.358015 15 1 0 0.778952 -0.206054 1.980724 16 1 0 0.953478 -1.878927 1.287973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090177 0.000000 3 H 1.081264 1.814497 0.000000 4 C 1.380127 2.160821 2.149050 0.000000 5 H 2.146522 3.098847 2.488824 1.089589 0.000000 6 C 2.418711 2.750191 3.401251 1.406919 2.151307 7 H 3.388619 3.825757 4.278236 2.153221 2.448244 8 C 2.806125 2.642428 3.877338 2.418279 3.384549 9 H 2.646031 2.072898 3.677181 2.754112 3.828926 10 H 3.879389 3.675635 4.943268 3.400015 4.271281 11 C 2.121609 2.349082 2.555937 2.734959 3.451623 12 H 2.378823 2.283838 2.569699 3.398149 4.151513 13 H 2.403405 3.013781 2.529282 2.809969 3.192951 14 C 2.896711 2.906258 3.656524 3.060933 3.895959 15 H 3.567602 3.782104 4.321454 3.348138 3.997026 16 H 3.557415 3.237793 4.347244 3.866134 4.806930 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 C 1.377513 2.142615 0.000000 9 H 2.155775 3.089754 1.078244 0.000000 10 H 2.144925 2.479720 1.082348 1.802126 0.000000 11 C 3.072124 3.923128 2.896399 2.879945 3.664577 12 H 3.871521 4.825958 3.537876 3.192462 4.328791 13 H 3.389803 4.066476 3.593543 3.772781 4.361023 14 C 2.726957 3.447542 2.125492 2.342822 2.567968 15 H 2.789323 3.177187 2.419416 3.017494 2.571644 16 H 3.375560 4.122161 2.358539 2.270184 2.541409 11 12 13 14 15 11 C 0.000000 12 H 1.079932 0.000000 13 H 1.086835 1.814845 0.000000 14 C 1.383238 2.144563 2.153930 0.000000 15 H 2.151546 3.082022 2.497322 1.085690 0.000000 16 H 2.148577 2.486300 3.085713 1.082123 1.819029 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 0.350562 -1.414117 0.504873 2 1 0 0.061387 -1.039261 1.486885 3 1 0 0.192999 -2.477484 0.388435 4 6 0 1.247346 -0.733350 -0.293303 5 1 0 1.810627 -1.262632 -1.061274 6 6 0 1.283871 0.673066 -0.284279 7 1 0 1.886352 1.184304 -1.035352 8 6 0 0.420935 1.391110 0.514029 9 1 0 0.094920 1.033345 1.477527 10 1 0 0.326555 2.463947 0.406368 11 6 0 -1.485940 -0.655084 -0.238333 12 1 0 -2.015708 -1.173701 0.546928 13 1 0 -1.380899 -1.233886 -1.152207 14 6 0 -1.442469 0.727240 -0.263608 15 1 0 -1.285847 1.261246 -1.195826 16 1 0 -1.936212 1.310926 0.502238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4203153 3.8283344 2.4487967 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 143.9507337959 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 -0.000953 -0.002030 0.029190 Ang= -3.36 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) = 0.113124342769 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283948 -0.001245790 -0.000214522 2 1 -0.000861876 0.001744104 0.001585472 3 1 -0.000183382 0.000248726 -0.000575038 4 6 -0.004721384 -0.001137880 0.000194141 5 1 -0.000203336 -0.000021680 -0.000106747 6 6 0.003362467 0.001516306 0.000380784 7 1 -0.000250542 0.000065929 0.000310581 8 6 0.003803617 0.001284284 0.002816485 9 1 -0.001513857 -0.002857684 -0.001303883 10 1 0.000317883 0.000299258 -0.000219419 11 6 0.002315412 0.001571333 0.002219885 12 1 -0.000817746 -0.001003528 -0.001133625 13 1 0.001783441 -0.000233704 -0.002090691 14 6 -0.002587447 0.000326770 0.000300277 15 1 -0.000423396 -0.000320146 -0.002234340 16 1 0.000264093 -0.000236297 0.000070639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721384 RMS 0.001568322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568628 RMS 0.000837096 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. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05523 0.00705 0.01022 0.01215 0.01471 Eigenvalues --- 0.01854 0.02003 0.02423 0.02726 0.02919 Eigenvalues --- 0.03346 0.03741 0.03970 0.04414 0.05039 Eigenvalues --- 0.05654 0.06156 0.06857 0.07095 0.08210 Eigenvalues --- 0.08824 0.09263 0.10723 0.11262 0.12557 Eigenvalues --- 0.13072 0.14992 0.16332 0.17759 0.21028 Eigenvalues --- 0.23024 0.25243 0.26787 0.27072 0.28103 Eigenvalues --- 0.28739 0.28861 0.37065 0.38445 0.71570 Eigenvalues --- 0.72961 0.80256 Eigenvectors required to have negative eigenvalues: R4 A3 R13 D42 R7 1 -0.36647 0.24501 -0.21655 -0.21074 -0.20615 D5 D33 D2 R5 A25 1 -0.20608 0.19954 0.19791 -0.19685 -0.19110 RFO step: Lambda0=4.268257338D-05 Lambda=-4.07674425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01045912 RMS(Int)= 0.00008897 Iteration 2 RMS(Cart)= 0.00010540 RMS(Int)= 0.00005409 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00185 0.00000 -0.00916 -0.00911 2.05103 R2 2.04329 0.00018 0.00000 0.00095 0.00095 2.04425 R3 2.60806 -0.00083 0.00000 0.00316 0.00313 2.61119 R4 4.54178 -0.00116 0.00000 -0.04614 -0.04614 4.49564 R5 4.31583 -0.00040 0.00000 -0.05822 -0.05816 4.25767 R6 2.05903 0.00008 0.00000 0.00006 0.00006 2.05908 R7 2.65869 0.00457 0.00000 0.00588 0.00581 2.66450 R8 2.06011 0.00000 0.00000 -0.00082 -0.00082 2.05929 R9 2.60312 0.00169 0.00000 0.00651 0.00646 2.60959 R10 2.03759 0.00324 0.00000 0.01046 0.01047 2.04805 R11 2.04534 0.00024 0.00000 -0.00070 -0.00070 2.04464 R12 4.57203 -0.00162 0.00000 -0.05242 -0.05243 4.51960 R13 4.42729 0.00056 0.00000 -0.04338 -0.04340 4.38390 R14 2.04078 0.00148 0.00000 0.00690 0.00685 2.04762 R15 2.05382 -0.00111 0.00000 -0.00446 -0.00448 2.04935 R16 2.61394 -0.00162 0.00000 -0.00079 -0.00072 2.61323 R17 2.05166 -0.00039 0.00000 -0.00315 -0.00311 2.04855 R18 2.04492 0.00034 0.00000 0.00193 0.00193 2.04685 A1 1.97851 -0.00002 0.00000 -0.00150 -0.00146 1.97704 A2 2.12199 0.00051 0.00000 0.00489 0.00490 2.12689 A3 1.98688 -0.00008 0.00000 -0.00987 -0.00988 1.97701 A4 2.11473 -0.00043 0.00000 -0.00476 -0.00481 2.10993 A5 1.46512 0.00098 0.00000 0.01356 0.01358 1.47870 A6 1.60318 -0.00107 0.00000 -0.00103 -0.00101 1.60217 A7 1.42050 0.00044 0.00000 0.01964 0.01972 1.44022 A8 2.09894 -0.00048 0.00000 -0.00353 -0.00352 2.09542 A9 2.10162 0.00061 0.00000 0.00448 0.00443 2.10605 A10 2.06768 -0.00015 0.00000 -0.00075 -0.00072 2.06696 A11 2.06999 -0.00008 0.00000 -0.00347 -0.00345 2.06654 A12 2.10427 -0.00030 0.00000 0.00155 0.00146 2.10573 A13 2.09558 0.00032 0.00000 0.00061 0.00064 2.09622 A14 2.13449 -0.00025 0.00000 -0.00778 -0.00778 2.12671 A15 2.11024 0.00018 0.00000 -0.00166 -0.00171 2.10853 A16 1.57518 -0.00061 0.00000 0.00634 0.00634 1.58151 A17 1.97296 0.00029 0.00000 0.00513 0.00510 1.97805 A18 1.98276 -0.00048 0.00000 -0.00346 -0.00348 1.97928 A19 1.49211 0.00065 0.00000 0.00873 0.00878 1.50088 A20 1.13479 -0.00015 0.00000 0.00172 0.00171 1.13649 A21 1.98568 -0.00005 0.00000 0.01624 0.01614 2.00182 A22 2.10437 0.00029 0.00000 -0.00267 -0.00276 2.10162 A23 2.11041 -0.00020 0.00000 -0.00428 -0.00432 2.10608 A24 1.39474 -0.00032 0.00000 0.00530 0.00520 1.39994 A25 1.08130 0.00062 0.00000 0.01494 0.01487 1.09616 A26 1.70885 0.00087 0.00000 0.00199 0.00202 1.71087 A27 2.07053 -0.00021 0.00000 -0.00297 -0.00299 2.06754 A28 1.26922 -0.00022 0.00000 0.01079 0.01079 1.28001 A29 2.10802 -0.00065 0.00000 -0.00400 -0.00400 2.10402 A30 2.10803 0.00029 0.00000 -0.00214 -0.00220 2.10583 A31 1.99128 0.00023 0.00000 0.00267 0.00266 1.99394 A32 1.07168 0.00086 0.00000 0.00593 0.00597 1.07765 D1 -1.37636 -0.00042 0.00000 -0.00990 -0.00990 -1.38626 D2 2.14908 -0.00047 0.00000 -0.00501 -0.00502 2.14406 D3 0.25972 0.00070 0.00000 0.00093 0.00094 0.26066 D4 2.73262 0.00014 0.00000 -0.00236 -0.00232 2.73031 D5 -0.59663 0.00000 0.00000 -0.00123 -0.00121 -0.59784 D6 0.00449 -0.00003 0.00000 0.00197 0.00198 0.00648 D7 2.95842 -0.00016 0.00000 0.00310 0.00309 2.96152 D8 -1.46238 -0.00054 0.00000 -0.01341 -0.01338 -1.47576 D9 1.49155 -0.00068 0.00000 -0.01227 -0.01227 1.47928 D10 0.27857 -0.00047 0.00000 -0.00268 -0.00270 0.27587 D11 2.24898 -0.00007 0.00000 0.00087 0.00080 2.24977 D12 -1.91978 -0.00042 0.00000 -0.00417 -0.00424 -1.92402 D13 -0.84485 -0.00060 0.00000 0.00596 0.00605 -0.83880 D14 -2.97382 0.00025 0.00000 0.00861 0.00866 -2.96516 D15 -0.00691 -0.00014 0.00000 0.00014 0.00020 -0.00672 D16 -0.01658 0.00008 0.00000 0.00942 0.00945 -0.00714 D17 2.95032 -0.00031 0.00000 0.00094 0.00098 2.95130 D18 0.58820 -0.00029 0.00000 0.00166 0.00168 0.58988 D19 -2.96091 0.00044 0.00000 -0.01002 -0.00998 -2.97089 D20 -1.47923 0.00083 0.00000 0.00406 0.00412 -1.47511 D21 -2.73064 -0.00072 0.00000 -0.00734 -0.00733 -2.73797 D22 0.00344 0.00000 0.00000 -0.01902 -0.01899 -0.01555 D23 1.48512 0.00039 0.00000 -0.00494 -0.00489 1.48023 D24 -1.75181 0.00126 0.00000 -0.00317 -0.00319 -1.75499 D25 1.76829 0.00060 0.00000 0.00886 0.00887 1.77716 D26 0.10472 -0.00010 0.00000 -0.00234 -0.00236 0.10236 D27 1.96065 -0.00050 0.00000 0.00138 0.00135 1.96201 D28 -0.23504 0.00027 0.00000 0.00790 0.00788 -0.22715 D29 -2.21083 -0.00029 0.00000 -0.00123 -0.00120 -2.21203 D30 2.05197 -0.00001 0.00000 0.00252 0.00254 2.05452 D31 -0.24566 0.00025 0.00000 0.00811 0.00810 -0.23756 D32 -2.13926 0.00006 0.00000 -0.00048 -0.00045 -2.13971 D33 1.98197 -0.00092 0.00000 -0.02504 -0.02520 1.95676 D34 -1.58165 -0.00089 0.00000 -0.00343 -0.00342 -1.58507 D35 -1.57770 0.00080 0.00000 0.01423 0.01450 -1.56320 D36 1.98753 0.00065 0.00000 -0.00791 -0.00778 1.97975 D37 1.30291 -0.00007 0.00000 -0.01059 -0.01057 1.29234 D38 -2.70730 -0.00002 0.00000 -0.01556 -0.01552 -2.72282 D39 0.00166 -0.00031 0.00000 -0.02434 -0.02432 -0.02266 D40 -2.29088 0.00000 0.00000 0.01750 0.01745 -2.27343 D41 -0.01790 0.00006 0.00000 0.01253 0.01250 -0.00541 D42 2.69106 -0.00024 0.00000 0.00375 0.00369 2.69475 D43 0.11213 0.00005 0.00000 -0.00205 -0.00208 0.11005 D44 -1.99118 -0.00043 0.00000 0.00187 0.00177 -1.98941 D45 1.55601 -0.00018 0.00000 0.01110 0.01106 1.56706 Item Value Threshold Converged? Maximum Force 0.004569 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.034749 0.001800 NO RMS Displacement 0.010415 0.001200 NO Predicted change in Energy=-1.853968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438454 -0.286832 -0.813723 2 1 0 -0.995678 -1.197764 -1.203792 3 1 0 -2.520117 -0.300977 -0.819068 4 6 0 -0.744750 0.907896 -0.786779 5 1 0 -1.286366 1.853109 -0.764459 6 6 0 0.647192 0.926414 -0.562633 7 1 0 1.130444 1.886310 -0.382129 8 6 0 1.342954 -0.248720 -0.357804 9 1 0 1.063340 -1.172343 -0.851078 10 1 0 2.374427 -0.232369 -0.031511 11 6 0 -1.008197 -1.034290 1.118564 12 1 0 -1.488262 -1.969246 0.854962 13 1 0 -1.668882 -0.292741 1.554074 14 6 0 0.354356 -0.987853 1.350068 15 1 0 0.782165 -0.205684 1.966791 16 1 0 0.955406 -1.887042 1.291739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085358 0.000000 3 H 1.081769 1.810015 0.000000 4 C 1.381784 2.161173 2.148103 0.000000 5 H 2.145904 3.096020 2.482984 1.089621 0.000000 6 C 2.425887 2.760839 3.406478 1.409995 2.153635 7 H 3.392352 3.834975 4.278052 2.153459 2.447090 8 C 2.818784 2.661875 3.890862 2.424930 3.390631 9 H 2.654147 2.089164 3.688016 2.756940 3.831707 10 H 3.892671 3.696463 4.957975 3.405863 4.276429 11 C 2.116022 2.328136 2.564774 2.733463 3.458355 12 H 2.370129 2.253063 2.578802 3.395007 4.156162 13 H 2.378991 2.979614 2.521205 2.788395 3.182230 14 C 2.896134 2.896352 3.665998 3.060721 3.903109 15 H 3.559353 3.767963 4.321477 3.339713 3.997146 16 H 3.567101 3.241837 4.364672 3.875880 4.821019 6 7 8 9 10 6 C 0.000000 7 H 1.089732 0.000000 8 C 1.380934 2.145717 0.000000 9 H 2.158972 3.095121 1.083782 0.000000 10 H 2.146674 2.481779 1.081976 1.809473 0.000000 11 C 3.067750 3.918643 2.885254 2.861784 3.661679 12 H 3.867116 4.822170 3.528001 3.171166 4.327002 13 H 3.366153 4.041456 3.567684 3.744795 4.343510 14 C 2.721874 3.444362 2.107242 2.319857 2.561290 15 H 2.774500 3.164674 2.391668 2.992302 2.555234 16 H 3.383670 4.131665 2.356965 2.261439 2.550011 11 12 13 14 15 11 C 0.000000 12 H 1.083556 0.000000 13 H 1.084467 1.825391 0.000000 14 C 1.382859 2.145578 2.149021 0.000000 15 H 2.147434 3.082395 2.487076 1.084046 0.000000 16 H 2.147769 2.483756 3.081802 1.083146 1.820075 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 0.398594 -1.408563 0.498898 2 1 0 0.077449 -1.056135 1.473917 3 1 0 0.294687 -2.478231 0.375461 4 6 0 1.278391 -0.686221 -0.284369 5 1 0 1.875147 -1.191717 -1.043072 6 6 0 1.258387 0.723603 -0.275411 7 1 0 1.846003 1.255122 -1.023549 8 6 0 0.353711 1.409840 0.510475 9 1 0 0.031494 1.032523 1.474006 10 1 0 0.227228 2.479198 0.404888 11 6 0 -1.454689 -0.707945 -0.244087 12 1 0 -1.965686 -1.248368 0.543897 13 1 0 -1.303989 -1.273330 -1.157157 14 6 0 -1.463024 0.674748 -0.263853 15 1 0 -1.313875 1.213473 -1.192662 16 1 0 -1.996683 1.234700 0.494346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4121468 3.8507693 2.4474091 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 143.9953347947 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.001035 0.003020 -0.019367 Ang= -2.25 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) = 0.112919030984 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408488 0.000144653 0.001126304 2 1 0.000261473 0.000253014 -0.000187360 3 1 -0.000082865 0.000139177 -0.000195842 4 6 -0.000204945 -0.001340455 0.000848659 5 1 0.000049711 -0.000010060 -0.000147008 6 6 -0.000816664 -0.000000085 0.000476036 7 1 0.000010561 -0.000048573 -0.000133555 8 6 -0.000003233 -0.000004011 0.001591460 9 1 -0.000080970 -0.000542603 -0.001029017 10 1 0.000126168 0.000033139 0.000010556 11 6 -0.000496026 0.000949423 -0.001497176 12 1 -0.000542329 0.000495514 0.000562510 13 1 0.000358123 -0.000636175 -0.000539808 14 6 0.000792402 0.000629059 -0.000520330 15 1 0.000048575 -0.000101356 -0.000626499 16 1 0.000171532 0.000039339 0.000261072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591460 RMS 0.000576688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313524 RMS 0.000354088 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06538 0.00891 0.01130 0.01193 0.01394 Eigenvalues --- 0.01746 0.01976 0.02429 0.02800 0.02905 Eigenvalues --- 0.03348 0.03751 0.04003 0.04422 0.05101 Eigenvalues --- 0.05671 0.06139 0.06865 0.07139 0.08189 Eigenvalues --- 0.08819 0.09295 0.10726 0.11267 0.12643 Eigenvalues --- 0.13157 0.14964 0.16321 0.17790 0.21038 Eigenvalues --- 0.23113 0.25211 0.26777 0.27076 0.28102 Eigenvalues --- 0.28714 0.28845 0.37087 0.38455 0.71402 Eigenvalues --- 0.72960 0.80227 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 A3 1 0.39026 0.26053 0.24073 0.22721 -0.22139 R7 D42 D33 A25 D5 1 0.21093 0.19225 -0.18518 0.17738 0.17705 RFO step: Lambda0=3.433091248D-05 Lambda=-1.09368359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00880971 RMS(Int)= 0.00011270 Iteration 2 RMS(Cart)= 0.00009528 RMS(Int)= 0.00004992 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05103 -0.00026 0.00000 -0.00127 -0.00124 2.04979 R2 2.04425 0.00008 0.00000 0.00065 0.00065 2.04490 R3 2.61119 -0.00131 0.00000 -0.00585 -0.00588 2.60531 R4 4.49564 -0.00111 0.00000 0.00622 0.00631 4.50195 R5 4.25767 -0.00021 0.00000 0.01905 0.01899 4.27666 R6 2.05908 -0.00004 0.00000 0.00095 0.00095 2.06004 R7 2.66450 -0.00046 0.00000 0.00215 0.00212 2.66663 R8 2.05929 -0.00006 0.00000 -0.00053 -0.00053 2.05876 R9 2.60959 -0.00008 0.00000 -0.00108 -0.00107 2.60851 R10 2.04805 0.00066 0.00000 0.00846 0.00847 2.05652 R11 2.04464 0.00012 0.00000 0.00005 0.00005 2.04469 R12 4.51960 -0.00113 0.00000 -0.02292 -0.02297 4.49663 R13 4.38390 0.00002 0.00000 -0.00113 -0.00112 4.38278 R14 2.04762 -0.00019 0.00000 -0.00871 -0.00864 2.03898 R15 2.04935 -0.00061 0.00000 -0.00325 -0.00334 2.04601 R16 2.61323 0.00071 0.00000 -0.00332 -0.00329 2.60993 R17 2.04855 -0.00020 0.00000 0.00930 0.00933 2.05788 R18 2.04685 0.00005 0.00000 -0.00079 -0.00079 2.04606 A1 1.97704 0.00001 0.00000 -0.00650 -0.00643 1.97061 A2 2.12689 0.00013 0.00000 0.01233 0.01221 2.13910 A3 1.97701 0.00051 0.00000 -0.01456 -0.01447 1.96253 A4 2.10993 -0.00014 0.00000 -0.00309 -0.00307 2.10685 A5 1.47870 0.00018 0.00000 0.01669 0.01662 1.49532 A6 1.60217 -0.00067 0.00000 -0.00946 -0.00935 1.59282 A7 1.44022 -0.00071 0.00000 0.00599 0.00589 1.44611 A8 2.09542 -0.00016 0.00000 -0.00168 -0.00166 2.09377 A9 2.10605 0.00039 0.00000 0.00513 0.00507 2.11112 A10 2.06696 -0.00019 0.00000 -0.00266 -0.00263 2.06434 A11 2.06654 -0.00003 0.00000 -0.00005 -0.00004 2.06649 A12 2.10573 0.00009 0.00000 -0.00025 -0.00028 2.10545 A13 2.09622 -0.00003 0.00000 0.00048 0.00050 2.09673 A14 2.12671 -0.00014 0.00000 -0.00564 -0.00564 2.12107 A15 2.10853 0.00015 0.00000 0.00034 0.00032 2.10885 A16 1.58151 -0.00063 0.00000 0.00020 0.00023 1.58174 A17 1.97805 0.00001 0.00000 0.00227 0.00225 1.98030 A18 1.97928 0.00069 0.00000 0.00598 0.00596 1.98524 A19 1.50088 0.00000 0.00000 0.00217 0.00217 1.50305 A20 1.13649 -0.00079 0.00000 -0.00311 -0.00308 1.13342 A21 2.00182 -0.00048 0.00000 -0.01995 -0.02001 1.98180 A22 2.10162 0.00037 0.00000 0.01177 0.01177 2.11338 A23 2.10608 -0.00004 0.00000 0.00255 0.00253 2.10861 A24 1.39994 -0.00016 0.00000 -0.01332 -0.01328 1.38666 A25 1.09616 -0.00030 0.00000 0.00409 0.00401 1.10018 A26 1.71087 0.00004 0.00000 0.00154 0.00155 1.71241 A27 2.06754 0.00039 0.00000 -0.00903 -0.00905 2.05850 A28 1.28001 0.00000 0.00000 0.00095 0.00095 1.28096 A29 2.10402 -0.00034 0.00000 -0.00215 -0.00218 2.10184 A30 2.10583 0.00028 0.00000 0.00658 0.00657 2.11240 A31 1.99394 -0.00006 0.00000 -0.00048 -0.00049 1.99345 A32 1.07765 -0.00028 0.00000 0.00669 0.00669 1.08434 D1 -1.38626 -0.00019 0.00000 -0.00981 -0.00987 -1.39613 D2 2.14406 -0.00016 0.00000 -0.01605 -0.01613 2.12794 D3 0.26066 0.00026 0.00000 0.00016 0.00010 0.26076 D4 2.73031 -0.00008 0.00000 0.01222 0.01226 2.74257 D5 -0.59784 0.00011 0.00000 0.01690 0.01695 -0.58088 D6 0.00648 -0.00008 0.00000 0.00588 0.00588 0.01236 D7 2.96152 0.00011 0.00000 0.01055 0.01057 2.97209 D8 -1.47576 0.00012 0.00000 -0.00798 -0.00796 -1.48372 D9 1.47928 0.00030 0.00000 -0.00330 -0.00327 1.47600 D10 0.27587 -0.00006 0.00000 0.00311 0.00313 0.27900 D11 2.24977 0.00006 0.00000 0.00194 0.00187 2.25164 D12 -1.92402 -0.00002 0.00000 -0.00063 -0.00077 -1.92479 D13 -0.83880 -0.00032 0.00000 -0.01386 -0.01385 -0.85266 D14 -2.96516 -0.00013 0.00000 -0.00237 -0.00235 -2.96751 D15 -0.00672 0.00002 0.00000 -0.00122 -0.00118 -0.00790 D16 -0.00714 0.00006 0.00000 0.00232 0.00234 -0.00479 D17 2.95130 0.00020 0.00000 0.00347 0.00351 2.95482 D18 0.58988 0.00000 0.00000 -0.00031 -0.00031 0.58957 D19 -2.97089 0.00005 0.00000 -0.00847 -0.00847 -2.97936 D20 -1.47511 -0.00034 0.00000 -0.00583 -0.00582 -1.48093 D21 -2.73797 0.00015 0.00000 0.00081 0.00082 -2.73715 D22 -0.01555 0.00020 0.00000 -0.00735 -0.00734 -0.02289 D23 1.48023 -0.00019 0.00000 -0.00471 -0.00469 1.47554 D24 -1.75499 0.00041 0.00000 -0.00155 -0.00155 -1.75654 D25 1.77716 0.00034 0.00000 0.00632 0.00632 1.78347 D26 0.10236 0.00000 0.00000 -0.00022 -0.00024 0.10213 D27 1.96201 -0.00027 0.00000 -0.00161 -0.00160 1.96041 D28 -0.22715 0.00002 0.00000 0.00277 0.00278 -0.22437 D29 -2.21203 -0.00007 0.00000 -0.00136 -0.00136 -2.21339 D30 2.05452 -0.00011 0.00000 -0.00287 -0.00286 2.05166 D31 -0.23756 0.00005 0.00000 0.00466 0.00465 -0.23291 D32 -2.13971 0.00017 0.00000 0.00358 0.00358 -2.13613 D33 1.95676 0.00052 0.00000 0.00599 0.00581 1.96258 D34 -1.58507 0.00012 0.00000 -0.00837 -0.00850 -1.59357 D35 -1.56320 -0.00007 0.00000 -0.01071 -0.01063 -1.57383 D36 1.97975 0.00023 0.00000 0.00141 0.00131 1.98106 D37 1.29234 0.00016 0.00000 0.02855 0.02861 1.32096 D38 -2.72282 0.00048 0.00000 0.01632 0.01638 -2.70644 D39 -0.02266 0.00014 0.00000 0.02663 0.02667 0.00401 D40 -2.27343 -0.00036 0.00000 0.00840 0.00838 -2.26505 D41 -0.00541 -0.00003 0.00000 -0.00384 -0.00385 -0.00926 D42 2.69475 -0.00038 0.00000 0.00648 0.00643 2.70118 D43 0.11005 0.00002 0.00000 -0.00167 -0.00166 0.10839 D44 -1.98941 -0.00010 0.00000 0.00713 0.00706 -1.98235 D45 1.56706 0.00014 0.00000 -0.00430 -0.00430 1.56276 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.041093 0.001800 NO RMS Displacement 0.008821 0.001200 NO Predicted change in Energy=-3.782709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439369 -0.287115 -0.821368 2 1 0 -1.002392 -1.205878 -1.197542 3 1 0 -2.521268 -0.296473 -0.840721 4 6 0 -0.746017 0.903981 -0.785464 5 1 0 -1.288466 1.849332 -0.764651 6 6 0 0.646154 0.926881 -0.556139 7 1 0 1.125238 1.887832 -0.371877 8 6 0 1.344899 -0.246085 -0.352881 9 1 0 1.064260 -1.169950 -0.854906 10 1 0 2.377547 -0.227564 -0.030354 11 6 0 -1.004444 -1.034067 1.118088 12 1 0 -1.502061 -1.960521 0.876707 13 1 0 -1.661450 -0.290070 1.550585 14 6 0 0.357009 -0.994393 1.346905 15 1 0 0.790334 -0.206168 1.960763 16 1 0 0.959604 -1.891876 1.286079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084703 0.000000 3 H 1.082112 1.805913 0.000000 4 C 1.378672 2.164957 2.143749 0.000000 5 H 2.142521 3.098958 2.475897 1.090125 0.000000 6 C 2.427661 2.770877 3.407366 1.411118 2.153404 7 H 3.392587 3.844421 4.276448 2.154208 2.445755 8 C 2.823706 2.672907 3.897150 2.425223 3.390419 9 H 2.654935 2.095170 3.690416 2.753745 3.828776 10 H 3.898474 3.707211 4.965867 3.406940 4.276955 11 C 2.123343 2.321996 2.584905 2.728796 3.455339 12 H 2.384885 2.263110 2.599500 3.397026 4.153873 13 H 2.382328 2.970734 2.541195 2.778651 3.174347 14 C 2.903209 2.892561 3.682021 3.060635 3.905513 15 H 3.566284 3.766719 4.338568 3.336850 3.996795 16 H 3.573746 3.238579 4.380075 3.875209 4.822442 6 7 8 9 10 6 C 0.000000 7 H 1.089450 0.000000 8 C 1.380365 2.145277 0.000000 9 H 2.158882 3.096299 1.088262 0.000000 10 H 2.146373 2.481898 1.082002 1.814580 0.000000 11 C 3.061507 3.910631 2.881680 2.861941 3.661589 12 H 3.873625 4.824053 3.543496 3.195229 4.344797 13 H 3.353251 4.025512 3.558546 3.740330 4.337831 14 C 2.719646 3.442617 2.103608 2.319266 2.562703 15 H 2.763944 3.152493 2.379513 2.988629 2.546420 16 H 3.381924 4.130671 2.354415 2.261846 2.552155 11 12 13 14 15 11 C 0.000000 12 H 1.078984 0.000000 13 H 1.082701 1.808293 0.000000 14 C 1.381117 2.147239 2.147494 0.000000 15 H 2.148661 3.083506 2.487273 1.088986 0.000000 16 H 2.149777 2.496416 3.083126 1.082726 1.823584 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 0.444492 -1.400330 0.500215 2 1 0 0.096450 -1.064396 1.471089 3 1 0 0.385058 -2.474083 0.379847 4 6 0 1.294938 -0.649900 -0.283578 5 1 0 1.908058 -1.136751 -1.042152 6 6 0 1.233491 0.759865 -0.277330 7 1 0 1.804113 1.306748 -1.027137 8 6 0 0.311253 1.420216 0.509322 9 1 0 0.005013 1.028769 1.477465 10 1 0 0.158240 2.486522 0.407803 11 6 0 -1.431931 -0.745950 -0.247723 12 1 0 -1.938899 -1.317147 0.514460 13 1 0 -1.259805 -1.300765 -1.161393 14 6 0 -1.483174 0.634185 -0.257066 15 1 0 -1.342030 1.185029 -1.185796 16 1 0 -2.030614 1.177557 0.502771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4042928 3.8568071 2.4467711 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 143.9910470135 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.000928 -0.000023 -0.014531 Ang= -1.67 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) = 0.112955815100 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827945 -0.001099170 0.000427928 2 1 0.000891213 0.000469453 -0.000467932 3 1 -0.000157462 -0.000075943 0.000414916 4 6 0.000628129 0.000301829 0.000255298 5 1 0.000122518 0.000018761 -0.000104510 6 6 -0.000554971 -0.000442825 0.000606548 7 1 -0.000020186 0.000060281 -0.000038627 8 6 -0.000336688 -0.000903610 -0.001192633 9 1 0.000620738 0.000976190 0.000217182 10 1 -0.000096642 -0.000209495 0.000205309 11 6 -0.000759298 0.001182002 0.001405140 12 1 -0.000463610 -0.001644079 -0.001295794 13 1 0.000176379 0.000942681 -0.000231563 14 6 0.001786655 0.002478687 0.001019523 15 1 -0.000887336 -0.001885504 -0.001574925 16 1 -0.000121494 -0.000169256 0.000354140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478687 RMS 0.000862245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002524474 RMS 0.000436480 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07201 0.00493 0.00991 0.01139 0.01355 Eigenvalues --- 0.02042 0.02320 0.02479 0.02853 0.02929 Eigenvalues --- 0.03316 0.03753 0.04002 0.04511 0.05115 Eigenvalues --- 0.05923 0.06215 0.06953 0.07214 0.08249 Eigenvalues --- 0.08827 0.09491 0.10817 0.11290 0.12733 Eigenvalues --- 0.13282 0.14968 0.16263 0.17820 0.21299 Eigenvalues --- 0.23139 0.25162 0.26720 0.27132 0.28105 Eigenvalues --- 0.28710 0.28847 0.37511 0.38363 0.71365 Eigenvalues --- 0.73014 0.80240 Eigenvectors required to have negative eigenvalues: R4 R12 A3 R7 D33 1 -0.36020 -0.29497 0.21745 -0.21240 0.21074 R13 A25 R5 D42 R16 1 -0.19483 -0.18747 -0.18714 -0.18426 0.17143 RFO step: Lambda0=1.011272216D-05 Lambda=-1.15972806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00402042 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00001952 RMS(Int)= 0.00001405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04979 0.00001 0.00000 -0.00070 -0.00070 2.04910 R2 2.04490 0.00015 0.00000 -0.00038 -0.00038 2.04451 R3 2.60531 0.00034 0.00000 -0.00034 -0.00034 2.60497 R4 4.50195 -0.00036 0.00000 -0.00371 -0.00370 4.49825 R5 4.27666 0.00002 0.00000 -0.00456 -0.00456 4.27210 R6 2.06004 -0.00005 0.00000 -0.00030 -0.00030 2.05974 R7 2.66663 -0.00040 0.00000 0.00178 0.00176 2.66839 R8 2.05876 0.00004 0.00000 0.00004 0.00004 2.05881 R9 2.60851 -0.00020 0.00000 -0.00069 -0.00070 2.60781 R10 2.05652 -0.00148 0.00000 -0.00985 -0.00985 2.04667 R11 2.04469 -0.00003 0.00000 0.00052 0.00052 2.04521 R12 4.49663 -0.00036 0.00000 0.00915 0.00915 4.50578 R13 4.38278 0.00045 0.00000 0.01037 0.01036 4.39314 R14 2.03898 0.00178 0.00000 0.00851 0.00851 2.04749 R15 2.04601 0.00025 0.00000 0.00285 0.00285 2.04885 R16 2.60993 0.00071 0.00000 -0.00034 -0.00033 2.60961 R17 2.05788 -0.00252 0.00000 -0.00986 -0.00985 2.04803 R18 2.04606 0.00005 0.00000 0.00026 0.00026 2.04631 A1 1.97061 0.00035 0.00000 0.00643 0.00643 1.97704 A2 2.13910 -0.00059 0.00000 -0.01114 -0.01113 2.12797 A3 1.96253 0.00078 0.00000 0.00255 0.00252 1.96505 A4 2.10685 0.00025 0.00000 0.00411 0.00410 2.11096 A5 1.49532 -0.00019 0.00000 -0.00063 -0.00063 1.49469 A6 1.59282 -0.00049 0.00000 0.00147 0.00149 1.59431 A7 1.44611 -0.00031 0.00000 -0.00042 -0.00044 1.44567 A8 2.09377 0.00014 0.00000 0.00298 0.00298 2.09674 A9 2.11112 -0.00012 0.00000 -0.00261 -0.00261 2.10851 A10 2.06434 -0.00001 0.00000 -0.00036 -0.00036 2.06397 A11 2.06649 -0.00015 0.00000 -0.00126 -0.00126 2.06524 A12 2.10545 0.00016 0.00000 -0.00002 -0.00003 2.10542 A13 2.09673 0.00001 0.00000 0.00137 0.00138 2.09810 A14 2.12107 0.00015 0.00000 -0.00015 -0.00015 2.12092 A15 2.10885 0.00014 0.00000 0.00096 0.00096 2.10980 A16 1.58174 -0.00041 0.00000 0.00044 0.00044 1.58218 A17 1.98030 -0.00018 0.00000 -0.00009 -0.00009 1.98022 A18 1.98524 0.00017 0.00000 0.00056 0.00056 1.98579 A19 1.50305 0.00000 0.00000 -0.00273 -0.00273 1.50032 A20 1.13342 -0.00035 0.00000 -0.00026 -0.00026 1.13316 A21 1.98180 0.00061 0.00000 0.00796 0.00791 1.98971 A22 2.11338 -0.00054 0.00000 -0.00145 -0.00149 2.11189 A23 2.10861 0.00002 0.00000 -0.00032 -0.00034 2.10827 A24 1.38666 -0.00005 0.00000 0.00342 0.00341 1.39007 A25 1.10018 -0.00024 0.00000 0.00464 0.00462 1.10480 A26 1.71241 -0.00016 0.00000 -0.00239 -0.00237 1.71004 A27 2.05850 0.00022 0.00000 0.00006 0.00005 2.05855 A28 1.28096 0.00010 0.00000 -0.00030 -0.00031 1.28065 A29 2.10184 0.00012 0.00000 0.00249 0.00249 2.10432 A30 2.11240 -0.00016 0.00000 -0.00123 -0.00124 2.11116 A31 1.99345 -0.00006 0.00000 -0.00044 -0.00044 1.99301 A32 1.08434 -0.00004 0.00000 -0.00006 -0.00006 1.08428 D1 -1.39613 0.00025 0.00000 0.00565 0.00566 -1.39047 D2 2.12794 0.00013 0.00000 0.00600 0.00601 2.13395 D3 0.26076 0.00054 0.00000 0.00898 0.00900 0.26976 D4 2.74257 -0.00002 0.00000 -0.00061 -0.00061 2.74197 D5 -0.58088 0.00004 0.00000 -0.00063 -0.00062 -0.58151 D6 0.01236 -0.00015 0.00000 -0.00035 -0.00035 0.01201 D7 2.97209 -0.00009 0.00000 -0.00037 -0.00037 2.97172 D8 -1.48372 0.00038 0.00000 -0.00041 -0.00041 -1.48413 D9 1.47600 0.00043 0.00000 -0.00043 -0.00043 1.47558 D10 0.27900 -0.00049 0.00000 -0.01297 -0.01298 0.26602 D11 2.25164 -0.00011 0.00000 -0.00601 -0.00602 2.24562 D12 -1.92479 0.00018 0.00000 -0.00199 -0.00200 -1.92679 D13 -0.85266 0.00020 0.00000 -0.00621 -0.00618 -0.85884 D14 -2.96751 0.00007 0.00000 0.00258 0.00258 -2.96493 D15 -0.00790 0.00021 0.00000 0.00327 0.00328 -0.00462 D16 -0.00479 0.00013 0.00000 0.00290 0.00291 -0.00189 D17 2.95482 0.00028 0.00000 0.00360 0.00360 2.95842 D18 0.58957 -0.00014 0.00000 0.00016 0.00016 0.58972 D19 -2.97936 0.00013 0.00000 0.00217 0.00217 -2.97718 D20 -1.48093 -0.00012 0.00000 -0.00078 -0.00078 -1.48171 D21 -2.73715 -0.00001 0.00000 0.00059 0.00059 -2.73656 D22 -0.02289 0.00026 0.00000 0.00260 0.00261 -0.02029 D23 1.47554 0.00002 0.00000 -0.00035 -0.00035 1.47519 D24 -1.75654 0.00024 0.00000 -0.00195 -0.00195 -1.75849 D25 1.78347 -0.00008 0.00000 -0.00407 -0.00407 1.77941 D26 0.10213 -0.00008 0.00000 -0.00103 -0.00103 0.10110 D27 1.96041 -0.00009 0.00000 0.00093 0.00093 1.96134 D28 -0.22437 -0.00010 0.00000 0.00068 0.00068 -0.22369 D29 -2.21339 0.00008 0.00000 0.00194 0.00194 -2.21145 D30 2.05166 0.00007 0.00000 0.00212 0.00214 2.05379 D31 -0.23291 -0.00010 0.00000 0.00081 0.00081 -0.23210 D32 -2.13613 -0.00005 0.00000 0.00147 0.00147 -2.13466 D33 1.96258 -0.00001 0.00000 -0.00831 -0.00838 1.95420 D34 -1.59357 0.00025 0.00000 0.00706 0.00704 -1.58653 D35 -1.57383 0.00034 0.00000 0.01123 0.01128 -1.56256 D36 1.98106 0.00023 0.00000 -0.00380 -0.00380 1.97726 D37 1.32096 -0.00041 0.00000 -0.01054 -0.01053 1.31043 D38 -2.70644 -0.00016 0.00000 -0.01090 -0.01088 -2.71732 D39 0.00401 -0.00043 0.00000 -0.00880 -0.00879 -0.00478 D40 -2.26505 -0.00001 0.00000 0.00784 0.00783 -2.25722 D41 -0.00926 0.00023 0.00000 0.00748 0.00747 -0.00179 D42 2.70118 -0.00003 0.00000 0.00958 0.00956 2.71075 D43 0.10839 -0.00004 0.00000 -0.00113 -0.00112 0.10726 D44 -1.98235 -0.00014 0.00000 0.00004 0.00002 -1.98233 D45 1.56276 0.00014 0.00000 -0.00168 -0.00169 1.56107 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.017891 0.001800 NO RMS Displacement 0.004022 0.001200 NO Predicted change in Energy=-5.303995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440233 -0.286084 -0.819411 2 1 0 -0.992924 -1.199201 -1.196128 3 1 0 -2.521885 -0.300558 -0.838073 4 6 0 -0.747649 0.905342 -0.786771 5 1 0 -1.287746 1.851902 -0.768068 6 6 0 0.645530 0.925963 -0.557614 7 1 0 1.124970 1.886725 -0.373156 8 6 0 1.342386 -0.247959 -0.355924 9 1 0 1.061565 -1.166302 -0.856710 10 1 0 2.374820 -0.232409 -0.031630 11 6 0 -1.004171 -1.034750 1.122705 12 1 0 -1.499468 -1.964637 0.869851 13 1 0 -1.662148 -0.286763 1.550591 14 6 0 0.356985 -0.993311 1.351934 15 1 0 0.789395 -0.209695 1.963103 16 1 0 0.960151 -1.890396 1.288525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084335 0.000000 3 H 1.081910 1.809277 0.000000 4 C 1.378490 2.157970 2.145866 0.000000 5 H 2.144032 3.095058 2.482153 1.089968 0.000000 6 C 2.426521 2.758361 3.408157 1.412051 2.153883 7 H 3.391240 3.832192 4.277839 2.154273 2.445070 8 C 2.821213 2.657908 3.894589 2.425692 3.390704 9 H 2.652390 2.082598 3.686595 2.751338 3.825791 10 H 3.895909 3.692214 4.963136 3.408010 4.277976 11 C 2.126609 2.324684 2.585951 2.734202 3.462397 12 H 2.382153 2.260696 2.594513 3.398000 4.158554 13 H 2.380369 2.970667 2.538711 2.778612 3.176514 14 C 2.906011 2.890893 3.682924 3.065805 3.910854 15 H 3.566435 3.759857 4.338135 3.341799 4.002997 16 H 3.574781 3.235082 4.378879 3.878091 4.825703 6 7 8 9 10 6 C 0.000000 7 H 1.089473 0.000000 8 C 1.379993 2.145797 0.000000 9 H 2.154093 3.091734 1.083051 0.000000 10 H 2.146842 2.483847 1.082279 1.810401 0.000000 11 C 3.064210 3.912270 2.883004 2.864028 3.659756 12 H 3.872240 4.823456 3.539158 3.190179 4.338592 13 H 3.352702 4.024037 3.558585 3.739960 4.336298 14 C 2.722727 3.443884 2.107923 2.324751 2.562201 15 H 2.768471 3.156848 2.384355 2.990070 2.548145 16 H 3.382174 4.129769 2.355402 2.266414 2.548140 11 12 13 14 15 11 C 0.000000 12 H 1.083486 0.000000 13 H 1.084207 1.818002 0.000000 14 C 1.380945 2.149952 2.148388 0.000000 15 H 2.145662 3.084463 2.487201 1.083771 0.000000 16 H 2.148997 2.496101 3.084926 1.082863 1.819057 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 0.455372 -1.396440 0.499532 2 1 0 0.111302 -1.051414 1.468220 3 1 0 0.399622 -2.470695 0.383785 4 6 0 1.301521 -0.641888 -0.284635 5 1 0 1.919483 -1.123017 -1.042704 6 6 0 1.228262 0.768246 -0.278145 7 1 0 1.793380 1.318763 -1.029493 8 6 0 0.302780 1.420621 0.510696 9 1 0 0.003946 1.028404 1.474990 10 1 0 0.138390 2.485497 0.408991 11 6 0 -1.430056 -0.755478 -0.246654 12 1 0 -1.925655 -1.328819 0.527688 13 1 0 -1.249275 -1.311477 -1.159719 14 6 0 -1.490580 0.624083 -0.259191 15 1 0 -1.356338 1.173301 -1.183798 16 1 0 -2.038651 1.164595 0.502424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078412 3.8467535 2.4444424 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 143.9767740064 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000291 -0.000468 -0.003512 Ang= 0.41 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) = 0.112903769330 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322027 0.000247567 -0.000927405 2 1 0.000335522 -0.000366187 -0.000278669 3 1 0.000028272 -0.000064506 0.000372230 4 6 0.000017516 -0.000043086 0.000591620 5 1 0.000035189 -0.000051596 0.000012243 6 6 -0.000141902 -0.000524791 0.000744305 7 1 0.000025313 -0.000006450 0.000020967 8 6 0.000830187 0.001962733 -0.000803341 9 1 -0.000143995 -0.001360536 -0.000575110 10 1 -0.000106682 -0.000037587 0.000127948 11 6 -0.000665926 -0.000041824 0.001407247 12 1 0.000338853 0.000471318 -0.000293573 13 1 0.000494649 -0.000105027 -0.000454858 14 6 -0.000781389 0.000064920 0.000226377 15 1 0.000113915 0.000054889 -0.000415451 16 1 -0.000057496 -0.000199839 0.000245472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962733 RMS 0.000547491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190325 RMS 0.000243784 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08339 0.00656 0.00824 0.01344 0.01475 Eigenvalues --- 0.02127 0.02347 0.02440 0.02815 0.03143 Eigenvalues --- 0.03288 0.03817 0.04017 0.04482 0.05240 Eigenvalues --- 0.06043 0.06620 0.06922 0.07410 0.08065 Eigenvalues --- 0.08821 0.09563 0.10902 0.11293 0.12729 Eigenvalues --- 0.13260 0.14964 0.16180 0.17916 0.21996 Eigenvalues --- 0.22584 0.24970 0.26570 0.27145 0.28104 Eigenvalues --- 0.28437 0.28847 0.38110 0.38780 0.71304 Eigenvalues --- 0.73031 0.80235 Eigenvectors required to have negative eigenvalues: R4 R12 D33 D42 A3 1 -0.31720 -0.25104 0.23296 -0.22161 0.22060 R13 A25 R7 D40 D5 1 -0.21038 -0.20569 -0.20374 -0.18223 -0.18118 RFO step: Lambda0=4.333584359D-06 Lambda=-4.21311191D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00521686 RMS(Int)= 0.00001881 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04910 0.00033 0.00000 0.00231 0.00231 2.05141 R2 2.04451 -0.00003 0.00000 -0.00025 -0.00025 2.04427 R3 2.60497 0.00001 0.00000 0.00237 0.00237 2.60734 R4 4.49825 -0.00014 0.00000 -0.00819 -0.00819 4.49005 R5 4.27210 0.00028 0.00000 0.00123 0.00123 4.27333 R6 2.05974 -0.00006 0.00000 -0.00054 -0.00054 2.05920 R7 2.66839 0.00001 0.00000 -0.00325 -0.00326 2.66513 R8 2.05881 0.00001 0.00000 0.00011 0.00011 2.05892 R9 2.60781 -0.00055 0.00000 0.00085 0.00085 2.60865 R10 2.04667 0.00119 0.00000 0.00558 0.00558 2.05225 R11 2.04521 -0.00006 0.00000 -0.00048 -0.00048 2.04474 R12 4.50578 -0.00009 0.00000 -0.01051 -0.01051 4.49527 R13 4.39314 0.00073 0.00000 -0.00346 -0.00346 4.38968 R14 2.04749 -0.00036 0.00000 -0.00317 -0.00317 2.04432 R15 2.04885 -0.00061 0.00000 -0.00386 -0.00386 2.04500 R16 2.60961 -0.00034 0.00000 0.00249 0.00250 2.61210 R17 2.04803 -0.00002 0.00000 -0.00041 -0.00041 2.04762 R18 2.04631 0.00012 0.00000 0.00017 0.00017 2.04648 A1 1.97704 0.00002 0.00000 -0.00151 -0.00151 1.97553 A2 2.12797 0.00016 0.00000 0.00052 0.00053 2.12850 A3 1.96505 0.00015 0.00000 0.00585 0.00584 1.97090 A4 2.11096 -0.00001 0.00000 0.00097 0.00097 2.11193 A5 1.49469 -0.00012 0.00000 0.00113 0.00114 1.49583 A6 1.59431 -0.00045 0.00000 -0.00629 -0.00629 1.58802 A7 1.44567 -0.00037 0.00000 -0.00675 -0.00675 1.43891 A8 2.09674 -0.00007 0.00000 0.00053 0.00053 2.09727 A9 2.10851 0.00014 0.00000 -0.00222 -0.00223 2.10628 A10 2.06397 -0.00007 0.00000 0.00212 0.00212 2.06610 A11 2.06524 0.00001 0.00000 0.00088 0.00089 2.06612 A12 2.10542 0.00007 0.00000 -0.00160 -0.00161 2.10381 A13 2.09810 -0.00007 0.00000 0.00007 0.00007 2.09818 A14 2.12092 0.00018 0.00000 0.00112 0.00112 2.12204 A15 2.10980 0.00007 0.00000 0.00118 0.00119 2.11099 A16 1.58218 -0.00036 0.00000 -0.00387 -0.00388 1.57830 A17 1.98022 -0.00004 0.00000 -0.00144 -0.00145 1.97877 A18 1.98579 -0.00019 0.00000 0.00079 0.00079 1.98659 A19 1.50032 0.00006 0.00000 0.00142 0.00143 1.50175 A20 1.13316 -0.00003 0.00000 -0.00163 -0.00163 1.13153 A21 1.98971 0.00014 0.00000 0.00685 0.00683 1.99654 A22 2.11189 -0.00008 0.00000 -0.00171 -0.00173 2.11016 A23 2.10827 0.00003 0.00000 -0.00125 -0.00126 2.10701 A24 1.39007 0.00028 0.00000 0.00202 0.00203 1.39210 A25 1.10480 0.00009 0.00000 0.00049 0.00048 1.10527 A26 1.71004 0.00018 0.00000 0.00231 0.00231 1.71236 A27 2.05855 -0.00016 0.00000 -0.00095 -0.00095 2.05760 A28 1.28065 0.00005 0.00000 0.00257 0.00257 1.28322 A29 2.10432 -0.00008 0.00000 0.00045 0.00044 2.10477 A30 2.11116 0.00003 0.00000 -0.00079 -0.00080 2.11037 A31 1.99301 0.00003 0.00000 -0.00150 -0.00151 1.99150 A32 1.08428 0.00036 0.00000 0.00157 0.00157 1.08585 D1 -1.39047 0.00006 0.00000 0.00191 0.00192 -1.38856 D2 2.13395 -0.00039 0.00000 0.00178 0.00178 2.13573 D3 0.26976 0.00000 0.00000 0.00530 0.00531 0.27507 D4 2.74197 0.00021 0.00000 -0.00306 -0.00305 2.73891 D5 -0.58151 0.00027 0.00000 -0.00006 -0.00006 -0.58157 D6 0.01201 -0.00028 0.00000 -0.00266 -0.00266 0.00935 D7 2.97172 -0.00022 0.00000 0.00034 0.00033 2.97206 D8 -1.48413 0.00013 0.00000 -0.00018 -0.00019 -1.48432 D9 1.47558 0.00019 0.00000 0.00282 0.00281 1.47839 D10 0.26602 -0.00011 0.00000 -0.01035 -0.01036 0.25566 D11 2.24562 -0.00013 0.00000 -0.01095 -0.01095 2.23468 D12 -1.92679 -0.00010 0.00000 -0.00952 -0.00952 -1.93631 D13 -0.85884 0.00006 0.00000 -0.00176 -0.00176 -0.86060 D14 -2.96493 -0.00007 0.00000 0.00778 0.00779 -2.95715 D15 -0.00462 0.00000 0.00000 0.00378 0.00378 -0.00085 D16 -0.00189 -0.00001 0.00000 0.01058 0.01058 0.00869 D17 2.95842 0.00006 0.00000 0.00657 0.00657 2.96499 D18 0.58972 -0.00044 0.00000 -0.00701 -0.00700 0.58272 D19 -2.97718 0.00012 0.00000 -0.00493 -0.00492 -2.98211 D20 -1.48171 -0.00002 0.00000 -0.00564 -0.00563 -1.48734 D21 -2.73656 -0.00036 0.00000 -0.01101 -0.01101 -2.74757 D22 -0.02029 0.00021 0.00000 -0.00893 -0.00893 -0.02921 D23 1.47519 0.00006 0.00000 -0.00964 -0.00963 1.46556 D24 -1.75849 0.00054 0.00000 0.00446 0.00447 -1.75402 D25 1.77941 0.00000 0.00000 0.00198 0.00199 1.78140 D26 0.10110 0.00003 0.00000 0.00061 0.00061 0.10171 D27 1.96134 -0.00012 0.00000 -0.00146 -0.00146 1.95988 D28 -0.22369 -0.00007 0.00000 -0.00087 -0.00087 -0.22457 D29 -2.21145 -0.00003 0.00000 -0.00002 -0.00002 -2.21147 D30 2.05379 -0.00014 0.00000 0.00116 0.00115 2.05495 D31 -0.23210 -0.00007 0.00000 -0.00072 -0.00072 -0.23282 D32 -2.13466 -0.00015 0.00000 -0.00030 -0.00030 -2.13496 D33 1.95420 0.00001 0.00000 -0.00015 -0.00017 1.95403 D34 -1.58653 0.00024 0.00000 0.00974 0.00975 -1.57678 D35 -1.56256 0.00012 0.00000 0.00272 0.00273 -1.55982 D36 1.97726 -0.00007 0.00000 -0.00703 -0.00704 1.97022 D37 1.31043 -0.00016 0.00000 -0.00432 -0.00432 1.30611 D38 -2.71732 -0.00028 0.00000 -0.00326 -0.00326 -2.72058 D39 -0.00478 -0.00033 0.00000 -0.00867 -0.00866 -0.01345 D40 -2.25722 0.00010 0.00000 0.00804 0.00803 -2.24919 D41 -0.00179 -0.00002 0.00000 0.00910 0.00909 0.00730 D42 2.71075 -0.00006 0.00000 0.00369 0.00368 2.71443 D43 0.10726 0.00008 0.00000 0.00070 0.00070 0.10797 D44 -1.98233 0.00004 0.00000 -0.00226 -0.00225 -1.98458 D45 1.56107 0.00009 0.00000 0.00268 0.00268 1.56375 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.026036 0.001800 NO RMS Displacement 0.005223 0.001200 NO Predicted change in Energy=-1.893988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436536 -0.289589 -0.818717 2 1 0 -0.985822 -1.202030 -1.196537 3 1 0 -2.517962 -0.308677 -0.838774 4 6 0 -0.747325 0.905177 -0.783844 5 1 0 -1.289914 1.850020 -0.767267 6 6 0 0.643874 0.926970 -0.553375 7 1 0 1.121699 1.886726 -0.359379 8 6 0 1.340911 -0.248342 -0.357426 9 1 0 1.057053 -1.168473 -0.859609 10 1 0 2.374107 -0.235664 -0.036291 11 6 0 -1.006741 -1.030901 1.123942 12 1 0 -1.501510 -1.959085 0.870982 13 1 0 -1.658645 -0.277757 1.546882 14 6 0 0.356653 -0.991338 1.348109 15 1 0 0.792929 -0.208427 1.957045 16 1 0 0.956806 -1.890742 1.287481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085560 0.000000 3 H 1.081780 1.809289 0.000000 4 C 1.379744 2.160444 2.147466 0.000000 5 H 2.145244 3.097055 2.484590 1.089681 0.000000 6 C 2.424568 2.757210 3.406682 1.410328 2.153440 7 H 3.389972 3.831826 4.277470 2.153337 2.446139 8 C 2.815795 2.650908 3.889246 2.423462 3.390034 9 H 2.644257 2.070745 3.677011 2.749826 3.824667 10 H 3.890515 3.683634 4.957988 3.406420 4.278955 11 C 2.123250 2.326874 2.580242 2.730447 3.457826 12 H 2.376241 2.261349 2.584624 3.392822 4.151856 13 H 2.376033 2.972090 2.535890 2.768054 3.165230 14 C 2.898812 2.884762 3.675853 3.059536 3.906317 15 H 3.561173 3.754501 4.334588 3.335411 3.999664 16 H 3.567611 3.227766 4.370114 3.874483 4.823177 6 7 8 9 10 6 C 0.000000 7 H 1.089533 0.000000 8 C 1.380441 2.146293 0.000000 9 H 2.157632 3.096554 1.086004 0.000000 10 H 2.147744 2.485448 1.082027 1.811799 0.000000 11 C 3.061238 3.904234 2.884149 2.865771 3.661786 12 H 3.867917 4.815109 3.537652 3.188457 4.337480 13 H 3.341263 4.006137 3.553110 3.736254 4.332586 14 C 2.716256 3.432792 2.104675 2.322920 2.560807 15 H 2.759267 3.140633 2.378792 2.987472 2.544456 16 H 3.380263 4.124148 2.355999 2.267536 2.549588 11 12 13 14 15 11 C 0.000000 12 H 1.081809 0.000000 13 H 1.082166 1.818900 0.000000 14 C 1.382266 2.148710 2.147122 0.000000 15 H 2.146936 3.083632 2.486615 1.083554 0.000000 16 H 2.149788 2.494286 3.083763 1.082953 1.818063 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 0.438190 -1.397200 0.503040 2 1 0 0.098580 -1.045268 1.472188 3 1 0 0.369324 -2.471030 0.391713 4 6 0 1.292979 -0.654334 -0.285111 5 1 0 1.906587 -1.144707 -1.040375 6 6 0 1.233876 0.754748 -0.280881 7 1 0 1.797419 1.298994 -1.038047 8 6 0 0.317778 1.416005 0.512290 9 1 0 0.013947 1.023738 1.478322 10 1 0 0.164621 2.482678 0.414645 11 6 0 -1.435814 -0.742925 -0.250765 12 1 0 -1.936389 -1.310461 0.522306 13 1 0 -1.252675 -1.295311 -1.163132 14 6 0 -1.479804 0.638619 -0.258443 15 1 0 -1.338079 1.189777 -1.180521 16 1 0 -2.026561 1.182112 0.502122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4114928 3.8561229 2.4527253 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 144.0472985307 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000138 0.000269 0.005122 Ang= 0.59 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) = 0.112889688749 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213029 -0.000177800 -0.000264489 2 1 0.000186787 0.000239740 -0.000202411 3 1 -0.000011633 0.000106145 0.000220819 4 6 -0.000785160 -0.000436485 0.000084069 5 1 -0.000068254 -0.000031495 0.000098394 6 6 0.000349713 -0.000304234 0.000794692 7 1 0.000160358 -0.000023795 -0.000317655 8 6 0.000274589 0.000144347 -0.000302387 9 1 0.000306194 0.000029201 -0.000337202 10 1 -0.000073925 0.000015803 0.000170482 11 6 0.000909829 0.000632253 -0.000533713 12 1 -0.000270912 -0.000263845 0.000055057 13 1 -0.000293812 0.000184195 0.000333128 14 6 -0.000307068 0.000033498 0.000057969 15 1 -0.000024728 0.000087157 -0.000108595 16 1 -0.000138949 -0.000234684 0.000251841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909829 RMS 0.000313595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781507 RMS 0.000175739 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08560 0.00536 0.00965 0.01313 0.01498 Eigenvalues --- 0.02149 0.02242 0.02462 0.02775 0.03132 Eigenvalues --- 0.03257 0.03821 0.04066 0.04535 0.05263 Eigenvalues --- 0.06264 0.06688 0.06915 0.07495 0.08098 Eigenvalues --- 0.08826 0.09578 0.10898 0.11295 0.12697 Eigenvalues --- 0.13281 0.14983 0.16146 0.17969 0.21822 Eigenvalues --- 0.22352 0.24891 0.26496 0.27148 0.28088 Eigenvalues --- 0.28373 0.28846 0.38244 0.38825 0.71256 Eigenvalues --- 0.73097 0.80220 Eigenvectors required to have negative eigenvalues: R4 R12 D33 D42 A3 1 0.32213 0.25515 -0.23043 0.22766 -0.22087 R13 A25 R7 D40 D5 1 0.21476 0.20434 0.20229 0.18674 0.18035 RFO step: Lambda0=5.507353601D-11 Lambda=-2.73497878D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439963 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 -0.00007 0.00000 -0.00074 -0.00073 2.05068 R2 2.04427 0.00001 0.00000 -0.00017 -0.00017 2.04410 R3 2.60734 -0.00044 0.00000 0.00013 0.00013 2.60746 R4 4.49005 -0.00013 0.00000 0.00265 0.00266 4.49271 R5 4.27333 0.00006 0.00000 0.01911 0.01910 4.29243 R6 2.05920 0.00001 0.00000 -0.00010 -0.00010 2.05910 R7 2.66513 0.00078 0.00000 0.00193 0.00192 2.66706 R8 2.05892 -0.00001 0.00000 -0.00002 -0.00002 2.05890 R9 2.60865 -0.00019 0.00000 0.00025 0.00025 2.60890 R10 2.05225 -0.00004 0.00000 -0.00132 -0.00132 2.05093 R11 2.04474 -0.00002 0.00000 -0.00010 -0.00010 2.04464 R12 4.49527 -0.00011 0.00000 -0.00388 -0.00388 4.49139 R13 4.38968 0.00029 0.00000 0.01146 0.01145 4.40114 R14 2.04432 0.00037 0.00000 0.00114 0.00114 2.04546 R15 2.04500 0.00033 0.00000 0.00368 0.00367 2.04867 R16 2.61210 -0.00022 0.00000 -0.00131 -0.00131 2.61080 R17 2.04762 0.00001 0.00000 0.00268 0.00268 2.05030 R18 2.04648 0.00010 0.00000 -0.00063 -0.00063 2.04585 A1 1.97553 0.00013 0.00000 0.00232 0.00231 1.97784 A2 2.12850 -0.00006 0.00000 -0.00416 -0.00415 2.12435 A3 1.97090 0.00035 0.00000 0.00829 0.00827 1.97916 A4 2.11193 -0.00002 0.00000 0.00123 0.00123 2.11316 A5 1.49583 -0.00003 0.00000 0.00173 0.00172 1.49755 A6 1.58802 -0.00042 0.00000 -0.00718 -0.00717 1.58084 A7 1.43891 -0.00023 0.00000 -0.00978 -0.00980 1.42912 A8 2.09727 -0.00013 0.00000 0.00004 0.00004 2.09731 A9 2.10628 0.00012 0.00000 -0.00032 -0.00033 2.10595 A10 2.06610 0.00000 0.00000 0.00009 0.00010 2.06619 A11 2.06612 0.00001 0.00000 0.00017 0.00017 2.06629 A12 2.10381 0.00015 0.00000 0.00145 0.00144 2.10525 A13 2.09818 -0.00015 0.00000 -0.00110 -0.00110 2.09708 A14 2.12204 -0.00002 0.00000 -0.00224 -0.00224 2.11980 A15 2.11099 0.00009 0.00000 0.00032 0.00032 2.11131 A16 1.57830 -0.00036 0.00000 -0.00455 -0.00455 1.57375 A17 1.97877 0.00000 0.00000 0.00136 0.00136 1.98013 A18 1.98659 0.00020 0.00000 0.00650 0.00650 1.99309 A19 1.50175 0.00003 0.00000 0.00003 0.00003 1.50177 A20 1.13153 -0.00015 0.00000 -0.00372 -0.00371 1.12781 A21 1.99654 -0.00006 0.00000 -0.00035 -0.00038 1.99617 A22 2.11016 -0.00001 0.00000 0.00263 0.00264 2.11279 A23 2.10701 0.00000 0.00000 -0.00302 -0.00301 2.10400 A24 1.39210 -0.00003 0.00000 -0.00429 -0.00430 1.38780 A25 1.10527 -0.00012 0.00000 -0.00257 -0.00259 1.10269 A26 1.71236 0.00019 0.00000 0.00324 0.00323 1.71558 A27 2.05760 -0.00007 0.00000 -0.00543 -0.00543 2.05217 A28 1.28322 0.00009 0.00000 0.00140 0.00141 1.28462 A29 2.10477 -0.00016 0.00000 -0.00199 -0.00199 2.10278 A30 2.11037 -0.00002 0.00000 0.00087 0.00086 2.11123 A31 1.99150 0.00011 0.00000 0.00179 0.00180 1.99330 A32 1.08585 0.00002 0.00000 0.00290 0.00290 1.08876 D1 -1.38856 -0.00003 0.00000 0.00145 0.00143 -1.38713 D2 2.13573 -0.00017 0.00000 0.00270 0.00268 2.13841 D3 0.27507 0.00016 0.00000 0.00846 0.00847 0.28354 D4 2.73891 0.00004 0.00000 -0.00161 -0.00162 2.73729 D5 -0.58157 0.00000 0.00000 -0.00286 -0.00287 -0.58443 D6 0.00935 -0.00015 0.00000 -0.00037 -0.00037 0.00898 D7 2.97206 -0.00019 0.00000 -0.00161 -0.00162 2.97044 D8 -1.48432 0.00014 0.00000 0.00198 0.00198 -1.48234 D9 1.47839 0.00010 0.00000 0.00073 0.00073 1.47912 D10 0.25566 -0.00009 0.00000 -0.01247 -0.01251 0.24315 D11 2.23468 0.00008 0.00000 -0.00837 -0.00837 2.22631 D12 -1.93631 0.00009 0.00000 -0.00662 -0.00662 -1.94293 D13 -0.86060 -0.00010 0.00000 -0.00836 -0.00834 -0.86893 D14 -2.95715 -0.00005 0.00000 0.00054 0.00055 -2.95660 D15 -0.00085 0.00001 0.00000 0.00354 0.00354 0.00270 D16 0.00869 -0.00010 0.00000 -0.00069 -0.00069 0.00801 D17 2.96499 -0.00004 0.00000 0.00231 0.00231 2.96730 D18 0.58272 0.00001 0.00000 0.00074 0.00074 0.58346 D19 -2.98211 0.00020 0.00000 -0.00053 -0.00052 -2.98263 D20 -1.48734 0.00002 0.00000 -0.00324 -0.00324 -1.49058 D21 -2.74757 0.00009 0.00000 0.00393 0.00393 -2.74364 D22 -0.02921 0.00028 0.00000 0.00267 0.00267 -0.02655 D23 1.46556 0.00010 0.00000 -0.00005 -0.00005 1.46551 D24 -1.75402 0.00036 0.00000 0.00246 0.00247 -1.75155 D25 1.78140 0.00015 0.00000 0.00380 0.00381 1.78521 D26 0.10171 0.00002 0.00000 -0.00005 -0.00005 0.10166 D27 1.95988 -0.00019 0.00000 -0.00239 -0.00239 1.95749 D28 -0.22457 -0.00003 0.00000 0.00057 0.00057 -0.22399 D29 -2.21147 -0.00007 0.00000 -0.00172 -0.00172 -2.21319 D30 2.05495 -0.00011 0.00000 -0.00145 -0.00145 2.05349 D31 -0.23282 0.00000 0.00000 0.00200 0.00200 -0.23082 D32 -2.13496 -0.00018 0.00000 -0.00140 -0.00139 -2.13636 D33 1.95403 0.00000 0.00000 0.00471 0.00469 1.95873 D34 -1.57678 -0.00018 0.00000 0.00198 0.00196 -1.57481 D35 -1.55982 0.00015 0.00000 -0.00082 -0.00082 -1.56064 D36 1.97022 0.00034 0.00000 0.00053 0.00052 1.97073 D37 1.30611 0.00013 0.00000 0.00790 0.00790 1.31401 D38 -2.72058 0.00009 0.00000 0.00214 0.00214 -2.71844 D39 -0.01345 -0.00008 0.00000 0.00438 0.00438 -0.00907 D40 -2.24919 -0.00008 0.00000 0.00569 0.00569 -2.24350 D41 0.00730 -0.00012 0.00000 -0.00007 -0.00007 0.00723 D42 2.71443 -0.00030 0.00000 0.00217 0.00217 2.71660 D43 0.10797 -0.00001 0.00000 -0.00124 -0.00124 0.10672 D44 -1.98458 -0.00006 0.00000 0.00114 0.00113 -1.98345 D45 1.56375 0.00013 0.00000 -0.00082 -0.00082 1.56293 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.017664 0.001800 NO RMS Displacement 0.004407 0.001200 NO Predicted change in Energy=-1.369726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436451 -0.292970 -0.819486 2 1 0 -0.981350 -1.201279 -1.200871 3 1 0 -2.517738 -0.314721 -0.839491 4 6 0 -0.748720 0.902659 -0.782379 5 1 0 -1.292438 1.846763 -0.764271 6 6 0 0.643158 0.925452 -0.549883 7 1 0 1.119933 1.885253 -0.353601 8 6 0 1.343443 -0.248805 -0.358307 9 1 0 1.061607 -1.165600 -0.866186 10 1 0 2.376325 -0.234892 -0.036390 11 6 0 -1.007490 -1.027876 1.124111 12 1 0 -1.508935 -1.954515 0.876098 13 1 0 -1.654798 -0.268410 1.547779 14 6 0 0.355618 -0.992536 1.346456 15 1 0 0.794020 -0.207527 1.953688 16 1 0 0.953394 -1.893129 1.285957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085172 0.000000 3 H 1.081691 1.810268 0.000000 4 C 1.379811 2.157731 2.148185 0.000000 5 H 2.145285 3.094828 2.485766 1.089629 0.000000 6 C 2.425286 2.754232 3.407810 1.411347 2.154370 7 H 3.390693 3.828830 4.278858 2.154346 2.447379 8 C 2.818234 2.649864 3.891606 2.425459 3.391766 9 H 2.646499 2.070497 3.679187 2.749909 3.824427 10 H 3.892797 3.682920 4.960161 3.408288 4.280528 11 C 2.121712 2.331586 2.577823 2.725552 3.451193 12 H 2.375077 2.271456 2.578731 3.389973 4.145769 13 H 2.377441 2.979741 2.538871 2.760800 3.154495 14 C 2.896931 2.884429 3.673414 3.056675 3.902932 15 H 3.559887 3.753762 4.333715 3.331460 3.995087 16 H 3.564374 3.225865 4.365508 3.871903 4.820165 6 7 8 9 10 6 C 0.000000 7 H 1.089523 0.000000 8 C 1.380571 2.145736 0.000000 9 H 2.155839 3.094163 1.085304 0.000000 10 H 2.148008 2.484786 1.081975 1.811977 0.000000 11 C 3.056531 3.898190 2.886416 2.874266 3.664121 12 H 3.867704 4.813203 3.545315 3.204001 4.345685 13 H 3.332581 3.994076 3.552886 3.743132 4.331359 14 C 2.712463 3.428709 2.105980 2.328982 2.563112 15 H 2.752139 3.132018 2.376740 2.990183 2.542606 16 H 3.378010 4.122143 2.357868 2.274363 2.554032 11 12 13 14 15 11 C 0.000000 12 H 1.082412 0.000000 13 H 1.084110 1.820819 0.000000 14 C 1.381574 2.150162 2.146314 0.000000 15 H 2.146301 3.084926 2.482978 1.084973 0.000000 16 H 2.149400 2.496961 3.083980 1.082619 1.820033 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 0.429066 -1.399595 0.505942 2 1 0 0.098037 -1.041220 1.475264 3 1 0 0.351843 -2.473013 0.397014 4 6 0 1.286555 -0.663276 -0.285528 5 1 0 1.894968 -1.158545 -1.041725 6 6 0 1.235137 0.747133 -0.283882 7 1 0 1.799652 1.286977 -1.043455 8 6 0 0.327679 1.416808 0.512381 9 1 0 0.028796 1.028112 1.480610 10 1 0 0.181074 2.484182 0.412934 11 6 0 -1.437848 -0.734933 -0.252027 12 1 0 -1.944104 -1.305001 0.516311 13 1 0 -1.254477 -1.283870 -1.168726 14 6 0 -1.475302 0.646128 -0.256034 15 1 0 -1.328187 1.197994 -1.178512 16 1 0 -2.019322 1.190802 0.505175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040544 3.8633083 2.4554977 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 144.0538574739 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000312 -0.000361 0.002967 Ang= 0.34 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) = 0.112876877340 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126862 0.000081656 -0.000177738 2 1 0.000053390 -0.000209775 -0.000069876 3 1 0.000012012 0.000113536 0.000148236 4 6 0.000099014 -0.000192721 0.000308064 5 1 0.000010507 -0.000022335 0.000124974 6 6 -0.000229533 -0.000148224 0.000266104 7 1 0.000017549 0.000020434 -0.000238207 8 6 -0.000184795 0.000658661 -0.000356230 9 1 0.000233695 -0.000430433 -0.000171563 10 1 -0.000119208 -0.000028345 0.000205046 11 6 -0.000423596 0.000936733 -0.000380518 12 1 0.000004240 0.000032977 0.000094864 13 1 0.000066197 -0.000502020 -0.000052418 14 6 0.000520967 0.000471786 0.000417611 15 1 -0.000157585 -0.000524911 -0.000362742 16 1 -0.000029715 -0.000257019 0.000244393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936733 RMS 0.000293021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560315 RMS 0.000131858 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08726 0.00487 0.01196 0.01394 0.01497 Eigenvalues --- 0.02143 0.02255 0.02480 0.02763 0.03181 Eigenvalues --- 0.03240 0.03833 0.04103 0.04561 0.05277 Eigenvalues --- 0.06184 0.06749 0.06904 0.07537 0.08278 Eigenvalues --- 0.08851 0.09591 0.10922 0.11301 0.12735 Eigenvalues --- 0.13332 0.15066 0.16120 0.18084 0.21828 Eigenvalues --- 0.22374 0.24887 0.26429 0.27152 0.28082 Eigenvalues --- 0.28348 0.28857 0.38199 0.38760 0.71315 Eigenvalues --- 0.73145 0.80249 Eigenvectors required to have negative eigenvalues: R4 R12 D33 A3 D42 1 0.32510 0.27158 -0.23329 -0.22974 0.21875 A25 R7 R13 D5 D4 1 0.20388 0.20274 0.20203 0.17859 0.17404 RFO step: Lambda0=5.057968614D-07 Lambda=-1.41111953D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293481 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05068 0.00012 0.00000 0.00102 0.00102 2.05170 R2 2.04410 -0.00002 0.00000 -0.00009 -0.00009 2.04401 R3 2.60746 -0.00022 0.00000 -0.00004 -0.00004 2.60743 R4 4.49271 -0.00020 0.00000 0.00592 0.00592 4.49863 R5 4.29243 0.00000 0.00000 0.01507 0.01508 4.30751 R6 2.05910 -0.00002 0.00000 -0.00014 -0.00014 2.05896 R7 2.66706 -0.00025 0.00000 -0.00030 -0.00030 2.66676 R8 2.05890 -0.00002 0.00000 -0.00006 -0.00006 2.05884 R9 2.60890 -0.00017 0.00000 -0.00097 -0.00097 2.60793 R10 2.05093 0.00024 0.00000 0.00081 0.00081 2.05174 R11 2.04464 -0.00005 0.00000 -0.00009 -0.00009 2.04455 R12 4.49139 -0.00011 0.00000 0.00287 0.00287 4.49425 R13 4.40114 0.00024 0.00000 0.00658 0.00657 4.40771 R14 2.04546 0.00000 0.00000 -0.00026 -0.00026 2.04520 R15 2.04867 -0.00043 0.00000 -0.00244 -0.00244 2.04623 R16 2.61080 0.00030 0.00000 0.00061 0.00061 2.61140 R17 2.05030 -0.00056 0.00000 -0.00339 -0.00339 2.04691 R18 2.04585 0.00018 0.00000 0.00018 0.00018 2.04603 A1 1.97784 0.00004 0.00000 0.00093 0.00093 1.97877 A2 2.12435 0.00012 0.00000 -0.00029 -0.00029 2.12406 A3 1.97916 0.00010 0.00000 0.00323 0.00322 1.98239 A4 2.11316 -0.00010 0.00000 -0.00061 -0.00061 2.11255 A5 1.49755 -0.00009 0.00000 0.00090 0.00089 1.49844 A6 1.58084 -0.00017 0.00000 -0.00399 -0.00398 1.57686 A7 1.42912 -0.00021 0.00000 -0.00614 -0.00614 1.42298 A8 2.09731 -0.00004 0.00000 0.00050 0.00050 2.09782 A9 2.10595 0.00011 0.00000 -0.00065 -0.00065 2.10530 A10 2.06619 -0.00006 0.00000 0.00001 0.00001 2.06620 A11 2.06629 -0.00004 0.00000 -0.00026 -0.00026 2.06603 A12 2.10525 0.00000 0.00000 -0.00046 -0.00047 2.10478 A13 2.09708 0.00004 0.00000 0.00093 0.00093 2.09801 A14 2.11980 0.00009 0.00000 0.00248 0.00248 2.12228 A15 2.11131 0.00002 0.00000 -0.00001 -0.00001 2.11130 A16 1.57375 -0.00006 0.00000 -0.00188 -0.00188 1.57187 A17 1.98013 -0.00003 0.00000 -0.00084 -0.00084 1.97928 A18 1.99309 -0.00007 0.00000 -0.00127 -0.00127 1.99182 A19 1.50177 -0.00005 0.00000 -0.00108 -0.00108 1.50070 A20 1.12781 -0.00010 0.00000 0.00044 0.00044 1.12825 A21 1.99617 -0.00006 0.00000 -0.00254 -0.00256 1.99361 A22 2.11279 -0.00006 0.00000 0.00052 0.00052 2.11331 A23 2.10400 0.00006 0.00000 -0.00031 -0.00031 2.10369 A24 1.38780 0.00006 0.00000 -0.00344 -0.00345 1.38435 A25 1.10269 -0.00007 0.00000 -0.00328 -0.00329 1.09940 A26 1.71558 -0.00005 0.00000 0.00091 0.00091 1.71649 A27 2.05217 0.00009 0.00000 -0.00170 -0.00170 2.05047 A28 1.28462 0.00010 0.00000 -0.00060 -0.00060 1.28402 A29 2.10278 -0.00009 0.00000 -0.00011 -0.00011 2.10267 A30 2.11123 0.00004 0.00000 0.00089 0.00089 2.11212 A31 1.99330 0.00000 0.00000 -0.00013 -0.00014 1.99316 A32 1.08876 0.00006 0.00000 0.00204 0.00204 1.09079 D1 -1.38713 0.00003 0.00000 0.00031 0.00031 -1.38682 D2 2.13841 -0.00009 0.00000 0.00034 0.00034 2.13875 D3 0.28354 -0.00001 0.00000 0.00336 0.00336 0.28690 D4 2.73729 0.00008 0.00000 0.00357 0.00357 2.74086 D5 -0.58443 0.00010 0.00000 0.00264 0.00264 -0.58179 D6 0.00898 -0.00008 0.00000 0.00326 0.00326 0.01224 D7 2.97044 -0.00006 0.00000 0.00234 0.00234 2.97277 D8 -1.48234 0.00012 0.00000 0.00460 0.00460 -1.47774 D9 1.47912 0.00015 0.00000 0.00368 0.00367 1.48279 D10 0.24315 0.00009 0.00000 -0.00446 -0.00447 0.23868 D11 2.22631 0.00011 0.00000 -0.00269 -0.00269 2.22361 D12 -1.94293 0.00002 0.00000 -0.00301 -0.00302 -1.94595 D13 -0.86893 0.00007 0.00000 -0.00379 -0.00378 -0.87272 D14 -2.95660 -0.00011 0.00000 -0.00221 -0.00220 -2.95880 D15 0.00270 -0.00005 0.00000 -0.00088 -0.00087 0.00183 D16 0.00801 -0.00008 0.00000 -0.00306 -0.00306 0.00495 D17 2.96730 -0.00002 0.00000 -0.00173 -0.00173 2.96557 D18 0.58346 -0.00007 0.00000 -0.00215 -0.00215 0.58131 D19 -2.98263 0.00012 0.00000 0.00226 0.00226 -2.98037 D20 -1.49058 0.00003 0.00000 -0.00013 -0.00012 -1.49070 D21 -2.74364 -0.00002 0.00000 -0.00092 -0.00092 -2.74456 D22 -0.02655 0.00017 0.00000 0.00349 0.00349 -0.02306 D23 1.46551 0.00008 0.00000 0.00110 0.00110 1.46661 D24 -1.75155 0.00010 0.00000 0.00287 0.00287 -1.74868 D25 1.78521 -0.00009 0.00000 -0.00135 -0.00135 1.78385 D26 0.10166 0.00002 0.00000 0.00098 0.00097 0.10263 D27 1.95749 -0.00006 0.00000 -0.00131 -0.00131 1.95617 D28 -0.22399 -0.00010 0.00000 -0.00270 -0.00270 -0.22670 D29 -2.21319 -0.00004 0.00000 -0.00113 -0.00113 -2.21432 D30 2.05349 -0.00021 0.00000 -0.00321 -0.00321 2.05028 D31 -0.23082 -0.00012 0.00000 -0.00272 -0.00272 -0.23354 D32 -2.13636 -0.00016 0.00000 -0.00251 -0.00251 -2.13887 D33 1.95873 0.00017 0.00000 0.00717 0.00716 1.96588 D34 -1.57481 0.00004 0.00000 0.00087 0.00087 -1.57394 D35 -1.56064 -0.00002 0.00000 -0.00405 -0.00404 -1.56468 D36 1.97073 0.00013 0.00000 0.00201 0.00201 1.97274 D37 1.31401 0.00005 0.00000 0.00575 0.00575 1.31976 D38 -2.71844 0.00008 0.00000 0.00420 0.00420 -2.71424 D39 -0.00907 -0.00003 0.00000 0.00592 0.00592 -0.00315 D40 -2.24350 -0.00012 0.00000 -0.00141 -0.00141 -2.24491 D41 0.00723 -0.00009 0.00000 -0.00296 -0.00296 0.00427 D42 2.71660 -0.00020 0.00000 -0.00124 -0.00124 2.71536 D43 0.10672 0.00006 0.00000 0.00112 0.00112 0.10784 D44 -1.98345 0.00012 0.00000 0.00153 0.00153 -1.98192 D45 1.56293 0.00022 0.00000 -0.00032 -0.00033 1.56261 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.011320 0.001800 NO RMS Displacement 0.002940 0.001200 NO Predicted change in Energy=-6.807779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434331 -0.294953 -0.821045 2 1 0 -0.976532 -1.202009 -1.203716 3 1 0 -2.515519 -0.317989 -0.842332 4 6 0 -0.748853 0.901842 -0.780738 5 1 0 -1.293847 1.845034 -0.758281 6 6 0 0.643030 0.925624 -0.549342 7 1 0 1.118832 1.885736 -0.352404 8 6 0 1.343968 -0.248213 -0.361320 9 1 0 1.063051 -1.166045 -0.868749 10 1 0 2.376425 -0.234473 -0.038187 11 6 0 -1.008984 -1.024825 1.124395 12 1 0 -1.513634 -1.950824 0.881138 13 1 0 -1.653795 -0.265719 1.549212 14 6 0 0.354528 -0.992440 1.346704 15 1 0 0.793955 -0.209088 1.952133 16 1 0 0.951285 -1.893791 1.285756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085711 0.000000 3 H 1.081642 1.811234 0.000000 4 C 1.379792 2.157994 2.147764 0.000000 5 H 2.145512 3.095735 2.485601 1.089557 0.000000 6 C 2.424678 2.752818 3.407176 1.411187 2.154174 7 H 3.390232 3.827460 4.278427 2.154011 2.446919 8 C 2.816465 2.646522 3.889971 2.424549 3.390771 9 H 2.645372 2.067219 3.677779 2.750800 3.825411 10 H 3.890808 3.679253 4.958299 3.407338 4.279460 11 C 2.120936 2.335070 2.576292 2.721994 3.444083 12 H 2.376052 2.279434 2.576872 3.388868 4.140596 13 H 2.380575 2.985622 2.542593 2.758765 3.147914 14 C 2.895797 2.884490 3.672047 3.054794 3.898636 15 H 3.558531 3.752319 4.332840 3.329115 3.990573 16 H 3.561749 3.223741 4.362411 3.869939 4.816380 6 7 8 9 10 6 C 0.000000 7 H 1.089490 0.000000 8 C 1.380057 2.145811 0.000000 9 H 2.157201 3.095657 1.085732 0.000000 10 H 2.147501 2.485067 1.081929 1.811797 0.000000 11 C 3.055291 3.896140 2.889093 2.878523 3.665685 12 H 3.869293 4.813595 3.550841 3.212054 4.350124 13 H 3.331461 3.991536 3.554858 3.746782 4.331684 14 C 2.712415 3.428560 2.109552 2.332461 2.565249 15 H 2.750950 3.131249 2.378257 2.990912 2.542878 16 H 3.378121 4.122677 2.361140 2.276839 2.556791 11 12 13 14 15 11 C 0.000000 12 H 1.082275 0.000000 13 H 1.082817 1.818116 0.000000 14 C 1.381896 2.150647 2.145343 0.000000 15 H 2.145033 3.083122 2.481337 1.083181 0.000000 16 H 2.150301 2.498558 3.083256 1.082713 1.818526 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 0.412367 -1.402557 0.508949 2 1 0 0.088757 -1.037179 1.478765 3 1 0 0.322099 -2.475157 0.402502 4 6 0 1.276171 -0.678775 -0.287172 5 1 0 1.873903 -1.182402 -1.046257 6 6 0 1.243252 0.732027 -0.286187 7 1 0 1.813083 1.263761 -1.047463 8 6 0 0.347685 1.413162 0.512919 9 1 0 0.044219 1.029557 1.482233 10 1 0 0.212843 2.481929 0.412284 11 6 0 -1.445308 -0.718945 -0.252686 12 1 0 -1.960767 -1.284897 0.512376 13 1 0 -1.270435 -1.267916 -1.169498 14 6 0 -1.468101 0.662760 -0.255214 15 1 0 -1.315132 1.213011 -1.175597 16 1 0 -2.004971 1.213265 0.507007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4029502 3.8635968 2.4576446 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 144.0605780475 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000315 -0.000443 0.006016 Ang= 0.69 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) = 0.112870522832 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092104 0.000163383 -0.000177342 2 1 -0.000108618 -0.000024702 0.000117343 3 1 -0.000016569 0.000024651 0.000137827 4 6 -0.000270592 -0.000279829 0.000148023 5 1 -0.000025860 -0.000013066 0.000047370 6 6 -0.000002793 -0.000063427 0.000111778 7 1 0.000075220 0.000009157 -0.000159729 8 6 0.000154688 0.000401045 -0.000256910 9 1 0.000156262 -0.000136074 0.000004356 10 1 -0.000054155 -0.000028664 0.000147442 11 6 0.000385830 0.000219336 -0.000131460 12 1 0.000082987 -0.000063403 -0.000175734 13 1 -0.000289216 0.000121795 0.000012529 14 6 -0.000291701 -0.000263880 0.000011293 15 1 0.000239186 0.000121494 0.000035831 16 1 -0.000126772 -0.000187815 0.000127383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401045 RMS 0.000164985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251961 RMS 0.000086182 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08796 0.00460 0.01166 0.01409 0.01537 Eigenvalues --- 0.02158 0.02266 0.02480 0.02717 0.03122 Eigenvalues --- 0.03287 0.03870 0.04077 0.04613 0.05290 Eigenvalues --- 0.06254 0.06810 0.06899 0.07574 0.08391 Eigenvalues --- 0.08891 0.09532 0.10901 0.11304 0.12724 Eigenvalues --- 0.13346 0.15082 0.16108 0.18230 0.21707 Eigenvalues --- 0.22269 0.24905 0.26418 0.27155 0.28080 Eigenvalues --- 0.28329 0.28843 0.38274 0.38829 0.71346 Eigenvalues --- 0.73203 0.80262 Eigenvectors required to have negative eigenvalues: R4 R12 D33 A3 D42 1 0.32975 0.26424 -0.22362 -0.22361 0.22290 R13 R7 A25 D5 D4 1 0.21863 0.20161 0.19944 0.18594 0.18106 RFO step: Lambda0=1.712577946D-07 Lambda=-7.55266580D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206715 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05170 -0.00001 0.00000 -0.00024 -0.00024 2.05145 R2 2.04401 0.00001 0.00000 0.00003 0.00003 2.04404 R3 2.60743 -0.00024 0.00000 0.00011 0.00011 2.60754 R4 4.49863 -0.00010 0.00000 -0.00067 -0.00066 4.49797 R5 4.30751 -0.00013 0.00000 0.00787 0.00787 4.31538 R6 2.05896 0.00000 0.00000 0.00004 0.00004 2.05901 R7 2.66676 0.00024 0.00000 0.00017 0.00017 2.66693 R8 2.05884 0.00001 0.00000 0.00012 0.00012 2.05896 R9 2.60793 0.00001 0.00000 -0.00026 -0.00026 2.60767 R10 2.05174 0.00013 0.00000 -0.00010 -0.00010 2.05164 R11 2.04455 -0.00001 0.00000 0.00012 0.00012 2.04467 R12 4.49425 0.00003 0.00000 -0.00241 -0.00241 4.49184 R13 4.40771 0.00007 0.00000 0.00080 0.00080 4.40851 R14 2.04520 0.00008 0.00000 0.00017 0.00017 2.04537 R15 2.04623 0.00025 0.00000 0.00240 0.00240 2.04863 R16 2.61140 -0.00009 0.00000 -0.00032 -0.00032 2.61108 R17 2.04691 0.00024 0.00000 0.00209 0.00209 2.04901 R18 2.04603 0.00008 0.00000 -0.00002 -0.00002 2.04601 A1 1.97877 0.00002 0.00000 0.00109 0.00109 1.97987 A2 2.12406 0.00000 0.00000 -0.00213 -0.00213 2.12193 A3 1.98239 0.00008 0.00000 0.00461 0.00461 1.98700 A4 2.11255 0.00000 0.00000 0.00064 0.00064 2.11318 A5 1.49844 -0.00008 0.00000 -0.00153 -0.00153 1.49691 A6 1.57686 -0.00006 0.00000 -0.00169 -0.00169 1.57517 A7 1.42298 0.00002 0.00000 -0.00456 -0.00456 1.41842 A8 2.09782 -0.00007 0.00000 -0.00017 -0.00017 2.09765 A9 2.10530 0.00011 0.00000 0.00015 0.00015 2.10544 A10 2.06620 -0.00003 0.00000 -0.00013 -0.00013 2.06608 A11 2.06603 0.00001 0.00000 -0.00002 -0.00002 2.06601 A12 2.10478 0.00003 0.00000 0.00093 0.00093 2.10570 A13 2.09801 -0.00004 0.00000 -0.00052 -0.00052 2.09749 A14 2.12228 -0.00006 0.00000 0.00120 0.00120 2.12348 A15 2.11130 0.00010 0.00000 0.00038 0.00038 2.11168 A16 1.57187 0.00000 0.00000 0.00000 0.00001 1.57188 A17 1.97928 0.00000 0.00000 -0.00040 -0.00040 1.97888 A18 1.99182 -0.00005 0.00000 -0.00072 -0.00072 1.99110 A19 1.50070 -0.00003 0.00000 -0.00240 -0.00240 1.49829 A20 1.12825 0.00007 0.00000 0.00129 0.00129 1.12954 A21 1.99361 0.00002 0.00000 -0.00045 -0.00046 1.99315 A22 2.11331 -0.00011 0.00000 -0.00045 -0.00045 2.11286 A23 2.10369 0.00008 0.00000 -0.00036 -0.00036 2.10333 A24 1.38435 0.00001 0.00000 -0.00226 -0.00226 1.38209 A25 1.09940 0.00000 0.00000 -0.00189 -0.00190 1.09750 A26 1.71649 0.00005 0.00000 0.00184 0.00184 1.71833 A27 2.05047 -0.00014 0.00000 -0.00401 -0.00401 2.04646 A28 1.28402 0.00009 0.00000 0.00032 0.00032 1.28435 A29 2.10267 0.00000 0.00000 0.00089 0.00089 2.10356 A30 2.11212 -0.00006 0.00000 -0.00095 -0.00095 2.11117 A31 1.99316 0.00006 0.00000 0.00063 0.00063 1.99379 A32 1.09079 0.00009 0.00000 0.00269 0.00269 1.09348 D1 -1.38682 0.00003 0.00000 0.00133 0.00133 -1.38549 D2 2.13875 -0.00005 0.00000 0.00220 0.00220 2.14095 D3 0.28690 -0.00002 0.00000 0.00225 0.00226 0.28916 D4 2.74086 0.00001 0.00000 -0.00086 -0.00086 2.74000 D5 -0.58179 0.00002 0.00000 -0.00180 -0.00181 -0.58360 D6 0.01224 -0.00008 0.00000 0.00004 0.00004 0.01229 D7 2.97277 -0.00006 0.00000 -0.00090 -0.00090 2.97187 D8 -1.47774 0.00006 0.00000 0.00287 0.00287 -1.47486 D9 1.48279 0.00007 0.00000 0.00193 0.00193 1.48472 D10 0.23868 0.00004 0.00000 -0.00346 -0.00346 0.23522 D11 2.22361 0.00004 0.00000 -0.00242 -0.00242 2.22119 D12 -1.94595 0.00005 0.00000 -0.00159 -0.00159 -1.94753 D13 -0.87272 0.00004 0.00000 -0.00169 -0.00168 -0.87440 D14 -2.95880 -0.00005 0.00000 -0.00318 -0.00318 -2.96198 D15 0.00183 -0.00005 0.00000 -0.00078 -0.00078 0.00104 D16 0.00495 -0.00005 0.00000 -0.00411 -0.00411 0.00084 D17 2.96557 -0.00004 0.00000 -0.00171 -0.00172 2.96386 D18 0.58131 0.00000 0.00000 0.00045 0.00045 0.58176 D19 -2.98037 0.00012 0.00000 0.00374 0.00374 -2.97663 D20 -1.49070 0.00008 0.00000 0.00092 0.00092 -1.48978 D21 -2.74456 0.00001 0.00000 0.00294 0.00294 -2.74162 D22 -0.02306 0.00012 0.00000 0.00623 0.00624 -0.01682 D23 1.46661 0.00008 0.00000 0.00341 0.00341 1.47002 D24 -1.74868 0.00012 0.00000 0.00168 0.00169 -1.74699 D25 1.78385 -0.00001 0.00000 -0.00152 -0.00152 1.78233 D26 0.10263 0.00005 0.00000 0.00191 0.00191 0.10454 D27 1.95617 -0.00016 0.00000 -0.00275 -0.00275 1.95342 D28 -0.22670 -0.00008 0.00000 -0.00390 -0.00390 -0.23060 D29 -2.21432 -0.00006 0.00000 -0.00227 -0.00227 -2.21659 D30 2.05028 -0.00011 0.00000 -0.00354 -0.00354 2.04674 D31 -0.23354 -0.00007 0.00000 -0.00362 -0.00361 -0.23715 D32 -2.13887 -0.00019 0.00000 -0.00500 -0.00500 -2.14387 D33 1.96588 -0.00009 0.00000 0.00255 0.00255 1.96843 D34 -1.57394 -0.00011 0.00000 -0.00083 -0.00083 -1.57478 D35 -1.56468 0.00006 0.00000 -0.00173 -0.00173 -1.56641 D36 1.97274 0.00012 0.00000 0.00166 0.00165 1.97439 D37 1.31976 0.00008 0.00000 0.00375 0.00375 1.32351 D38 -2.71424 -0.00006 0.00000 0.00059 0.00059 -2.71365 D39 -0.00315 -0.00006 0.00000 0.00230 0.00230 -0.00085 D40 -2.24491 0.00004 0.00000 0.00013 0.00013 -2.24478 D41 0.00427 -0.00009 0.00000 -0.00303 -0.00303 0.00124 D42 2.71536 -0.00009 0.00000 -0.00132 -0.00132 2.71405 D43 0.10784 0.00004 0.00000 0.00161 0.00161 0.10945 D44 -1.98192 0.00009 0.00000 0.00195 0.00195 -1.97997 D45 1.56261 0.00011 0.00000 0.00072 0.00072 1.56333 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006807 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.690864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434289 -0.296012 -0.820560 2 1 0 -0.975043 -1.200941 -1.206162 3 1 0 -2.515499 -0.320209 -0.840237 4 6 0 -0.749271 0.901099 -0.779868 5 1 0 -1.294831 1.843939 -0.755410 6 6 0 0.642861 0.925520 -0.549492 7 1 0 1.118756 1.886195 -0.355190 8 6 0 1.345474 -0.247207 -0.361814 9 1 0 1.066653 -1.166003 -0.868544 10 1 0 2.377200 -0.232500 -0.036186 11 6 0 -1.009756 -1.023693 1.123299 12 1 0 -1.515939 -1.949558 0.882336 13 1 0 -1.653932 -0.262887 1.549276 14 6 0 0.353575 -0.993672 1.345993 15 1 0 0.795740 -0.209555 1.950418 16 1 0 0.947877 -1.896649 1.285365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085583 0.000000 3 H 1.081659 1.811792 0.000000 4 C 1.379849 2.156681 2.148208 0.000000 5 H 2.145481 3.094630 2.486114 1.089579 0.000000 6 C 2.424906 2.751484 3.407581 1.411276 2.154193 7 H 3.390669 3.826037 4.279170 2.154133 2.446909 8 C 2.817785 2.647137 3.891186 2.425146 3.391021 9 H 2.648376 2.069718 3.680758 2.752881 3.827422 10 H 3.891879 3.680252 4.959102 3.407775 4.279334 11 C 2.118569 2.336452 2.572474 2.719324 3.440077 12 H 2.375023 2.283598 2.573161 3.387765 4.137840 13 H 2.380223 2.988858 2.540739 2.756480 3.143127 14 C 2.894329 2.884733 3.669434 3.053803 3.896817 15 H 3.557924 3.752668 4.331778 3.327923 3.988588 16 H 3.559730 3.223251 4.358707 3.869483 4.815237 6 7 8 9 10 6 C 0.000000 7 H 1.089554 0.000000 8 C 1.379919 2.145425 0.000000 9 H 2.157744 3.095506 1.085680 0.000000 10 H 2.147656 2.484817 1.081992 1.811568 0.000000 11 C 3.054309 3.896658 2.890606 2.880827 3.666315 12 H 3.869964 4.815194 3.554377 3.217036 4.352988 13 H 3.330524 3.991659 3.556536 3.750074 4.331817 14 C 2.712904 3.431204 2.111322 2.332886 2.566098 15 H 2.749784 3.132465 2.376982 2.989102 2.539318 16 H 3.379996 4.126807 2.364729 2.277559 2.561026 11 12 13 14 15 11 C 0.000000 12 H 1.082363 0.000000 13 H 1.084087 1.818986 0.000000 14 C 1.381726 2.150297 2.146032 0.000000 15 H 2.146338 3.084197 2.482872 1.084287 0.000000 16 H 2.149569 2.497123 3.083543 1.082700 1.819815 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 0.398258 -1.405879 0.509924 2 1 0 0.081562 -1.036068 1.480199 3 1 0 0.296173 -2.477454 0.403658 4 6 0 1.268735 -0.690830 -0.286918 5 1 0 1.860213 -1.200542 -1.046871 6 6 0 1.250011 0.720322 -0.286290 7 1 0 1.827119 1.246144 -1.046280 8 6 0 0.361796 1.411670 0.512014 9 1 0 0.053666 1.033461 1.481920 10 1 0 0.235665 2.481276 0.408380 11 6 0 -1.450331 -0.706507 -0.252920 12 1 0 -1.972789 -1.268500 0.510436 13 1 0 -1.279946 -1.256622 -1.171390 14 6 0 -1.462333 0.675166 -0.254665 15 1 0 -1.302646 1.226143 -1.174775 16 1 0 -1.995826 1.228515 0.507850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008924 3.8658410 2.4578890 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 144.0583190922 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000262 0.000036 0.004604 Ang= 0.53 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) = 0.112866964637 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202528 0.000103172 -0.000000936 2 1 -0.000175702 -0.000212791 0.000142907 3 1 0.000009034 0.000047163 0.000052662 4 6 -0.000091715 -0.000074823 0.000183739 5 1 0.000000790 -0.000007861 0.000017458 6 6 -0.000097186 0.000081678 -0.000149231 7 1 0.000011661 0.000005611 -0.000044890 8 6 0.000083710 0.000138014 -0.000025092 9 1 0.000094639 -0.000081937 0.000000079 10 1 -0.000061513 0.000018870 0.000039831 11 6 -0.000178130 0.000573837 0.000113580 12 1 0.000073690 -0.000027983 -0.000196476 13 1 0.000071902 -0.000278463 -0.000240328 14 6 0.000148748 0.000148916 0.000220499 15 1 -0.000060478 -0.000349410 -0.000201826 16 1 -0.000031978 -0.000083994 0.000088024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573837 RMS 0.000153061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307131 RMS 0.000071075 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08936 0.00410 0.01150 0.01385 0.01512 Eigenvalues --- 0.02049 0.02286 0.02482 0.02603 0.03031 Eigenvalues --- 0.03248 0.03884 0.03965 0.04618 0.05290 Eigenvalues --- 0.06188 0.06863 0.06894 0.07603 0.08483 Eigenvalues --- 0.08907 0.09501 0.10879 0.11308 0.12744 Eigenvalues --- 0.13174 0.15012 0.16031 0.18384 0.21975 Eigenvalues --- 0.22229 0.24878 0.26396 0.27156 0.28077 Eigenvalues --- 0.28290 0.28836 0.38275 0.38755 0.71308 Eigenvalues --- 0.73199 0.80266 Eigenvectors required to have negative eigenvalues: R4 R12 D33 A3 D42 1 0.32425 0.26584 -0.23056 -0.22952 0.22011 R13 R7 A25 D5 D4 1 0.21051 0.20262 0.20255 0.18720 0.18191 RFO step: Lambda0=1.589654450D-08 Lambda=-4.63328681D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171134 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 0.00005 0.00000 0.00063 0.00063 2.05209 R2 2.04404 -0.00001 0.00000 0.00008 0.00008 2.04412 R3 2.60754 -0.00008 0.00000 0.00028 0.00028 2.60782 R4 4.49797 -0.00014 0.00000 -0.00118 -0.00118 4.49679 R5 4.31538 -0.00017 0.00000 0.00155 0.00155 4.31692 R6 2.05901 -0.00001 0.00000 -0.00006 -0.00006 2.05894 R7 2.66693 -0.00002 0.00000 0.00007 0.00008 2.66700 R8 2.05896 0.00000 0.00000 0.00004 0.00004 2.05900 R9 2.60767 0.00009 0.00000 -0.00032 -0.00032 2.60735 R10 2.05164 0.00004 0.00000 -0.00036 -0.00036 2.05128 R11 2.04467 -0.00005 0.00000 -0.00013 -0.00013 2.04454 R12 4.49184 -0.00002 0.00000 -0.00243 -0.00243 4.48941 R13 4.40851 0.00009 0.00000 -0.00073 -0.00073 4.40778 R14 2.04537 0.00008 0.00000 0.00051 0.00051 2.04588 R15 2.04863 -0.00028 0.00000 -0.00178 -0.00178 2.04685 R16 2.61108 0.00009 0.00000 0.00004 0.00004 2.61113 R17 2.04901 -0.00031 0.00000 -0.00199 -0.00199 2.04702 R18 2.04601 0.00005 0.00000 0.00009 0.00009 2.04609 A1 1.97987 -0.00004 0.00000 -0.00037 -0.00037 1.97949 A2 2.12193 0.00014 0.00000 0.00105 0.00105 2.12298 A3 1.98700 -0.00001 0.00000 0.00113 0.00113 1.98813 A4 2.11318 -0.00008 0.00000 -0.00056 -0.00056 2.11262 A5 1.49691 -0.00003 0.00000 -0.00025 -0.00025 1.49666 A6 1.57517 -0.00003 0.00000 -0.00131 -0.00131 1.57386 A7 1.41842 -0.00002 0.00000 -0.00172 -0.00172 1.41670 A8 2.09765 -0.00003 0.00000 -0.00002 -0.00002 2.09763 A9 2.10544 0.00006 0.00000 0.00007 0.00007 2.10551 A10 2.06608 -0.00003 0.00000 -0.00016 -0.00015 2.06592 A11 2.06601 0.00001 0.00000 0.00002 0.00002 2.06604 A12 2.10570 -0.00003 0.00000 0.00021 0.00021 2.10591 A13 2.09749 0.00002 0.00000 0.00000 0.00000 2.09749 A14 2.12348 -0.00004 0.00000 0.00098 0.00098 2.12446 A15 2.11168 0.00003 0.00000 -0.00025 -0.00025 2.11143 A16 1.57188 0.00007 0.00000 0.00150 0.00150 1.57338 A17 1.97888 0.00002 0.00000 0.00016 0.00015 1.97904 A18 1.99110 -0.00011 0.00000 -0.00244 -0.00244 1.98865 A19 1.49829 0.00001 0.00000 -0.00164 -0.00164 1.49665 A20 1.12954 0.00003 0.00000 0.00192 0.00192 1.13146 A21 1.99315 0.00000 0.00000 -0.00015 -0.00015 1.99300 A22 2.11286 -0.00008 0.00000 -0.00099 -0.00099 2.11187 A23 2.10333 0.00007 0.00000 0.00043 0.00043 2.10377 A24 1.38209 0.00008 0.00000 -0.00054 -0.00054 1.38154 A25 1.09750 0.00001 0.00000 -0.00076 -0.00076 1.09675 A26 1.71833 0.00000 0.00000 0.00141 0.00141 1.71973 A27 2.04646 -0.00001 0.00000 -0.00285 -0.00285 2.04361 A28 1.28435 0.00005 0.00000 -0.00017 -0.00017 1.28418 A29 2.10356 -0.00004 0.00000 0.00045 0.00045 2.10402 A30 2.11117 0.00002 0.00000 -0.00011 -0.00011 2.11106 A31 1.99379 0.00000 0.00000 0.00024 0.00024 1.99403 A32 1.09348 0.00008 0.00000 0.00265 0.00265 1.09613 D1 -1.38549 0.00003 0.00000 0.00085 0.00085 -1.38465 D2 2.14095 0.00000 0.00000 0.00070 0.00070 2.14164 D3 0.28916 -0.00004 0.00000 0.00091 0.00091 0.29006 D4 2.74000 0.00001 0.00000 0.00086 0.00086 2.74086 D5 -0.58360 0.00003 0.00000 0.00017 0.00017 -0.58343 D6 0.01229 -0.00003 0.00000 0.00062 0.00062 0.01290 D7 2.97187 -0.00002 0.00000 -0.00007 -0.00007 2.97180 D8 -1.47486 0.00002 0.00000 0.00168 0.00168 -1.47319 D9 1.48472 0.00003 0.00000 0.00099 0.00099 1.48571 D10 0.23522 0.00011 0.00000 -0.00094 -0.00094 0.23428 D11 2.22119 0.00006 0.00000 -0.00134 -0.00134 2.21985 D12 -1.94753 -0.00002 0.00000 -0.00178 -0.00178 -1.94931 D13 -0.87440 0.00009 0.00000 -0.00031 -0.00031 -0.87471 D14 -2.96198 -0.00001 0.00000 -0.00225 -0.00225 -2.96423 D15 0.00104 -0.00004 0.00000 -0.00079 -0.00079 0.00026 D16 0.00084 0.00000 0.00000 -0.00291 -0.00291 -0.00208 D17 2.96386 -0.00003 0.00000 -0.00145 -0.00145 2.96241 D18 0.58176 0.00001 0.00000 -0.00016 -0.00016 0.58159 D19 -2.97663 0.00006 0.00000 0.00243 0.00244 -2.97419 D20 -1.48978 0.00010 0.00000 0.00143 0.00143 -1.48835 D21 -2.74162 -0.00002 0.00000 0.00133 0.00133 -2.74029 D22 -0.01682 0.00002 0.00000 0.00393 0.00393 -0.01289 D23 1.47002 0.00007 0.00000 0.00293 0.00293 1.47295 D24 -1.74699 0.00002 0.00000 0.00083 0.00083 -1.74616 D25 1.78233 -0.00002 0.00000 -0.00148 -0.00148 1.78085 D26 0.10454 0.00001 0.00000 0.00158 0.00158 0.10612 D27 1.95342 -0.00009 0.00000 -0.00245 -0.00246 1.95097 D28 -0.23060 -0.00005 0.00000 -0.00362 -0.00362 -0.23422 D29 -2.21659 -0.00007 0.00000 -0.00276 -0.00276 -2.21935 D30 2.04674 -0.00011 0.00000 -0.00376 -0.00376 2.04297 D31 -0.23715 -0.00006 0.00000 -0.00366 -0.00366 -0.24080 D32 -2.14387 -0.00009 0.00000 -0.00423 -0.00423 -2.14810 D33 1.96843 0.00002 0.00000 0.00165 0.00165 1.97008 D34 -1.57478 0.00001 0.00000 -0.00007 -0.00007 -1.57485 D35 -1.56641 0.00004 0.00000 -0.00067 -0.00067 -1.56708 D36 1.97439 0.00009 0.00000 0.00140 0.00140 1.97580 D37 1.32351 0.00005 0.00000 0.00305 0.00305 1.32656 D38 -2.71365 0.00001 0.00000 0.00077 0.00077 -2.71289 D39 -0.00085 -0.00002 0.00000 0.00243 0.00243 0.00158 D40 -2.24478 0.00002 0.00000 0.00106 0.00106 -2.24373 D41 0.00124 -0.00001 0.00000 -0.00122 -0.00122 0.00002 D42 2.71405 -0.00004 0.00000 0.00044 0.00044 2.71449 D43 0.10945 0.00003 0.00000 0.00165 0.00165 0.11110 D44 -1.97997 0.00007 0.00000 0.00191 0.00191 -1.97806 D45 1.56333 0.00009 0.00000 0.00044 0.00044 1.56377 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005531 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-2.308382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433753 -0.296906 -0.820464 2 1 0 -0.974853 -1.202270 -1.206396 3 1 0 -2.515015 -0.321199 -0.839588 4 6 0 -0.749428 0.900769 -0.779595 5 1 0 -1.295604 1.843182 -0.753871 6 6 0 0.642829 0.926114 -0.549833 7 1 0 1.118490 1.887325 -0.357483 8 6 0 1.346386 -0.245826 -0.361999 9 1 0 1.068841 -1.165441 -0.867533 10 1 0 2.377495 -0.229948 -0.034704 11 6 0 -1.010389 -1.022131 1.123070 12 1 0 -1.517995 -1.947889 0.883487 13 1 0 -1.652790 -0.261007 1.548761 14 6 0 0.353012 -0.995091 1.345860 15 1 0 0.796955 -0.212482 1.949047 16 1 0 0.945397 -1.899331 1.284464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085918 0.000000 3 H 1.081704 1.811888 0.000000 4 C 1.379999 2.157719 2.148047 0.000000 5 H 2.145576 3.095552 2.485730 1.089547 0.000000 6 C 2.425121 2.752815 3.407598 1.411316 2.154105 7 H 3.391041 3.827314 4.279294 2.154202 2.446818 8 C 2.818151 2.648762 3.891554 2.425180 3.390815 9 H 2.649443 2.071923 3.682058 2.753735 3.828228 10 H 3.891981 3.681917 4.959115 3.407496 4.278636 11 C 2.117195 2.336691 2.570454 2.717679 3.437190 12 H 2.374087 2.284417 2.570828 3.386944 4.135531 13 H 2.379599 2.989393 2.539934 2.754456 3.139635 14 C 2.893606 2.884469 3.668228 3.054050 3.896486 15 H 3.557159 3.751774 4.330988 3.328080 3.988775 16 H 3.557927 3.221434 4.356208 3.869539 4.814904 6 7 8 9 10 6 C 0.000000 7 H 1.089577 0.000000 8 C 1.379752 2.145294 0.000000 9 H 2.158013 3.095480 1.085490 0.000000 10 H 2.147301 2.484376 1.081925 1.811444 0.000000 11 C 3.054078 3.897319 2.891793 2.882054 3.666845 12 H 3.870847 4.816630 3.557096 3.220251 4.355369 13 H 3.329147 3.991126 3.556163 3.750167 4.330303 14 C 2.714530 3.434481 2.113049 2.332497 2.567087 15 H 2.750374 3.135706 2.375694 2.985830 2.536470 16 H 3.382208 4.130946 2.367639 2.277044 2.564752 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 H 1.083145 1.818332 0.000000 14 C 1.381748 2.149948 2.145528 0.000000 15 H 2.145755 3.083188 2.482708 1.083235 0.000000 16 H 2.149564 2.496285 3.082942 1.082746 1.819111 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 0.388489 -1.407792 0.510834 2 1 0 0.073895 -1.036255 1.481508 3 1 0 0.279149 -2.478676 0.404369 4 6 0 1.263815 -0.699033 -0.286576 5 1 0 1.850904 -1.213007 -1.047017 6 6 0 1.255152 0.712256 -0.286352 7 1 0 1.837440 1.233774 -1.045389 8 6 0 0.371757 1.410309 0.511177 9 1 0 0.059786 1.035620 1.481007 10 1 0 0.252018 2.480364 0.405327 11 6 0 -1.453669 -0.697935 -0.254064 12 1 0 -1.980846 -1.257683 0.508076 13 1 0 -1.286043 -1.247526 -1.172244 14 6 0 -1.459036 0.683803 -0.253912 15 1 0 -1.295712 1.235163 -1.171913 16 1 0 -1.989646 1.238586 0.509637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4005314 3.8658307 2.4576129 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 144.0580596713 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000123 0.000065 0.003172 Ang= 0.36 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) = 0.112864380782 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249229 0.000145620 0.000015021 2 1 -0.000185312 0.000005877 0.000193188 3 1 -0.000001084 0.000039502 0.000009871 4 6 -0.000097144 -0.000273929 0.000136553 5 1 -0.000011719 -0.000004817 -0.000024637 6 6 -0.000119518 0.000102589 -0.000255292 7 1 -0.000014107 -0.000002482 0.000034069 8 6 0.000130018 0.000102629 0.000051935 9 1 0.000052971 -0.000102047 -0.000045443 10 1 0.000001564 0.000005341 -0.000008676 11 6 0.000070463 0.000020589 0.000032398 12 1 0.000082374 0.000039334 -0.000205889 13 1 -0.000190440 0.000069603 -0.000062772 14 6 -0.000073568 -0.000109822 -0.000017746 15 1 0.000139541 -0.000001552 0.000113486 16 1 -0.000033269 -0.000036434 0.000033933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273929 RMS 0.000107394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260272 RMS 0.000056559 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08977 0.00367 0.01093 0.01356 0.01472 Eigenvalues --- 0.01805 0.02282 0.02508 0.02526 0.02948 Eigenvalues --- 0.03227 0.03849 0.03996 0.04652 0.05292 Eigenvalues --- 0.06180 0.06875 0.06890 0.07644 0.08489 Eigenvalues --- 0.08930 0.09385 0.10797 0.11310 0.12668 Eigenvalues --- 0.12838 0.14977 0.16018 0.18614 0.21985 Eigenvalues --- 0.22248 0.24872 0.26400 0.27165 0.28077 Eigenvalues --- 0.28281 0.28823 0.38310 0.38803 0.71297 Eigenvalues --- 0.73219 0.80270 Eigenvectors required to have negative eigenvalues: R4 R12 D33 A3 D42 1 0.32535 0.26463 -0.22695 -0.22589 0.22094 R13 R7 A25 D5 D4 1 0.21846 0.20289 0.20002 0.18858 0.18302 RFO step: Lambda0=7.874325081D-09 Lambda=-3.50653029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163279 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05209 -0.00010 0.00000 -0.00053 -0.00053 2.05156 R2 2.04412 0.00000 0.00000 0.00014 0.00014 2.04427 R3 2.60782 -0.00026 0.00000 -0.00032 -0.00032 2.60750 R4 4.49679 -0.00005 0.00000 -0.00282 -0.00282 4.49397 R5 4.31692 -0.00018 0.00000 -0.00253 -0.00253 4.31439 R6 2.05894 0.00000 0.00000 0.00014 0.00014 2.05908 R7 2.66700 -0.00002 0.00000 -0.00024 -0.00024 2.66676 R8 2.05900 0.00000 0.00000 0.00005 0.00005 2.05905 R9 2.60735 0.00013 0.00000 -0.00016 -0.00016 2.60720 R10 2.05128 0.00010 0.00000 0.00006 0.00006 2.05134 R11 2.04454 0.00000 0.00000 0.00003 0.00003 2.04457 R12 4.48941 0.00007 0.00000 -0.00247 -0.00247 4.48694 R13 4.40778 0.00005 0.00000 -0.00281 -0.00281 4.40497 R14 2.04588 0.00000 0.00000 0.00020 0.00021 2.04608 R15 2.04685 0.00014 0.00000 0.00120 0.00120 2.04804 R16 2.61113 0.00008 0.00000 -0.00007 -0.00006 2.61106 R17 2.04702 0.00012 0.00000 0.00037 0.00037 2.04738 R18 2.04609 0.00001 0.00000 0.00010 0.00010 2.04619 A1 1.97949 0.00000 0.00000 0.00006 0.00007 1.97956 A2 2.12298 0.00003 0.00000 0.00021 0.00021 2.12318 A3 1.98813 0.00001 0.00000 0.00090 0.00090 1.98903 A4 2.11262 -0.00004 0.00000 -0.00061 -0.00061 2.11202 A5 1.49666 -0.00004 0.00000 -0.00072 -0.00072 1.49594 A6 1.57386 0.00003 0.00000 0.00046 0.00046 1.57432 A7 1.41670 0.00006 0.00000 -0.00016 -0.00016 1.41654 A8 2.09763 -0.00006 0.00000 -0.00042 -0.00042 2.09721 A9 2.10551 0.00010 0.00000 0.00055 0.00055 2.10607 A10 2.06592 -0.00003 0.00000 -0.00017 -0.00017 2.06575 A11 2.06604 -0.00001 0.00000 -0.00035 -0.00035 2.06568 A12 2.10591 -0.00001 0.00000 0.00056 0.00056 2.10647 A13 2.09749 0.00001 0.00000 -0.00018 -0.00018 2.09731 A14 2.12446 -0.00008 0.00000 0.00129 0.00130 2.12576 A15 2.11143 0.00006 0.00000 -0.00032 -0.00032 2.11112 A16 1.57338 0.00006 0.00000 0.00234 0.00234 1.57572 A17 1.97904 0.00001 0.00000 -0.00035 -0.00035 1.97869 A18 1.98865 -0.00004 0.00000 -0.00254 -0.00254 1.98612 A19 1.49665 0.00000 0.00000 -0.00185 -0.00185 1.49480 A20 1.13146 0.00004 0.00000 0.00210 0.00210 1.13355 A21 1.99300 -0.00001 0.00000 -0.00044 -0.00044 1.99256 A22 2.11187 -0.00004 0.00000 -0.00085 -0.00085 2.11102 A23 2.10377 0.00006 0.00000 0.00121 0.00121 2.10497 A24 1.38154 0.00001 0.00000 0.00014 0.00014 1.38169 A25 1.09675 -0.00001 0.00000 -0.00011 -0.00011 1.09663 A26 1.71973 0.00001 0.00000 0.00143 0.00143 1.72116 A27 2.04361 -0.00004 0.00000 -0.00258 -0.00258 2.04103 A28 1.28418 0.00003 0.00000 -0.00047 -0.00047 1.28371 A29 2.10402 0.00000 0.00000 0.00171 0.00171 2.10573 A30 2.11106 0.00001 0.00000 -0.00100 -0.00101 2.11006 A31 1.99403 0.00000 0.00000 -0.00038 -0.00039 1.99365 A32 1.09613 0.00003 0.00000 0.00196 0.00196 1.09809 D1 -1.38465 0.00000 0.00000 -0.00006 -0.00006 -1.38471 D2 2.14164 0.00003 0.00000 0.00098 0.00098 2.14262 D3 0.29006 -0.00004 0.00000 -0.00046 -0.00046 0.28960 D4 2.74086 -0.00003 0.00000 -0.00033 -0.00033 2.74053 D5 -0.58343 0.00000 0.00000 -0.00057 -0.00057 -0.58399 D6 0.01290 -0.00001 0.00000 0.00063 0.00063 0.01353 D7 2.97180 0.00003 0.00000 0.00039 0.00039 2.97219 D8 -1.47319 0.00002 0.00000 0.00117 0.00117 -1.47202 D9 1.48571 0.00005 0.00000 0.00093 0.00093 1.48664 D10 0.23428 0.00006 0.00000 0.00109 0.00109 0.23536 D11 2.21985 0.00004 0.00000 0.00094 0.00094 2.22079 D12 -1.94931 0.00000 0.00000 0.00032 0.00032 -1.94900 D13 -0.87471 0.00003 0.00000 0.00051 0.00051 -0.87420 D14 -2.96423 0.00001 0.00000 -0.00137 -0.00137 -2.96560 D15 0.00026 -0.00003 0.00000 -0.00119 -0.00119 -0.00093 D16 -0.00208 0.00004 0.00000 -0.00163 -0.00163 -0.00371 D17 2.96241 0.00000 0.00000 -0.00145 -0.00145 2.96096 D18 0.58159 0.00003 0.00000 0.00073 0.00073 0.58233 D19 -2.97419 0.00002 0.00000 0.00248 0.00248 -2.97171 D20 -1.48835 0.00006 0.00000 0.00174 0.00174 -1.48660 D21 -2.74029 -0.00002 0.00000 0.00090 0.00090 -2.73939 D22 -0.01289 -0.00002 0.00000 0.00264 0.00264 -0.01025 D23 1.47295 0.00002 0.00000 0.00191 0.00191 1.47486 D24 -1.74616 0.00003 0.00000 0.00035 0.00035 -1.74581 D25 1.78085 0.00002 0.00000 -0.00124 -0.00124 1.77961 D26 0.10612 0.00003 0.00000 0.00236 0.00236 0.10848 D27 1.95097 -0.00012 0.00000 -0.00313 -0.00313 1.94784 D28 -0.23422 -0.00005 0.00000 -0.00508 -0.00507 -0.23929 D29 -2.21935 -0.00006 0.00000 -0.00357 -0.00357 -2.22292 D30 2.04297 -0.00007 0.00000 -0.00349 -0.00349 2.03948 D31 -0.24080 -0.00005 0.00000 -0.00520 -0.00520 -0.24601 D32 -2.14810 -0.00006 0.00000 -0.00490 -0.00491 -2.15301 D33 1.97008 -0.00006 0.00000 -0.00066 -0.00066 1.96943 D34 -1.57485 -0.00003 0.00000 -0.00058 -0.00058 -1.57543 D35 -1.56708 0.00003 0.00000 0.00046 0.00046 -1.56662 D36 1.97580 0.00001 0.00000 0.00090 0.00090 1.97670 D37 1.32656 0.00001 0.00000 0.00066 0.00066 1.32722 D38 -2.71289 -0.00003 0.00000 -0.00040 -0.00040 -2.71329 D39 0.00158 -0.00002 0.00000 0.00039 0.00039 0.00197 D40 -2.24373 0.00004 0.00000 0.00033 0.00033 -2.24340 D41 0.00002 -0.00001 0.00000 -0.00074 -0.00074 -0.00072 D42 2.71449 0.00000 0.00000 0.00006 0.00006 2.71454 D43 0.11110 0.00003 0.00000 0.00243 0.00243 0.11353 D44 -1.97806 0.00005 0.00000 0.00123 0.00123 -1.97683 D45 1.56377 0.00004 0.00000 0.00067 0.00067 1.56444 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005950 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-1.749628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433952 -0.297053 -0.819578 2 1 0 -0.975931 -1.202379 -1.205858 3 1 0 -2.515314 -0.320538 -0.838285 4 6 0 -0.749513 0.900391 -0.779607 5 1 0 -1.295968 1.842719 -0.753608 6 6 0 0.642774 0.926391 -0.550897 7 1 0 1.118068 1.888228 -0.360632 8 6 0 1.347321 -0.244622 -0.361606 9 1 0 1.071563 -1.165840 -0.865268 10 1 0 2.377971 -0.227123 -0.032906 11 6 0 -1.010598 -1.021765 1.122569 12 1 0 -1.518515 -1.947457 0.882900 13 1 0 -1.653633 -0.260171 1.548075 14 6 0 0.352751 -0.996362 1.345656 15 1 0 0.799302 -0.214688 1.948478 16 1 0 0.943253 -1.901864 1.283790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085638 0.000000 3 H 1.081780 1.811755 0.000000 4 C 1.379828 2.157451 2.147595 0.000000 5 H 2.145231 3.095089 2.484684 1.089620 0.000000 6 C 2.425241 2.753333 3.407484 1.411187 2.153943 7 H 3.391001 3.827674 4.278816 2.153885 2.446236 8 C 2.819213 2.650954 3.892677 2.425385 3.390816 9 H 2.652260 2.075950 3.685235 2.755534 3.830026 10 H 3.892878 3.684508 4.960001 3.407346 4.278024 11 C 2.115743 2.335679 2.569210 2.716821 3.436094 12 H 2.372638 2.283078 2.569621 3.386078 4.134382 13 H 2.378109 2.988509 2.537884 2.753623 3.138123 14 C 2.893022 2.884104 3.667715 3.054406 3.896866 15 H 3.557575 3.751909 4.331736 3.329366 3.990532 16 H 3.556779 3.220387 4.354938 3.869844 4.815288 6 7 8 9 10 6 C 0.000000 7 H 1.089603 0.000000 8 C 1.379670 2.145135 0.000000 9 H 2.158731 3.095828 1.085523 0.000000 10 H 2.147049 2.483842 1.081938 1.811275 0.000000 11 C 3.054414 3.898610 2.892492 2.882299 3.667285 12 H 3.871169 4.817719 3.558294 3.221105 4.356702 13 H 3.329730 3.992632 3.557084 3.751154 4.330639 14 C 2.716249 3.437730 2.114007 2.331007 2.567816 15 H 2.751989 3.139404 2.374387 2.982613 2.533424 16 H 3.384582 4.135152 2.370032 2.275224 2.568436 11 12 13 14 15 11 C 0.000000 12 H 1.082740 0.000000 13 H 1.083777 1.818694 0.000000 14 C 1.381714 2.149502 2.146748 0.000000 15 H 2.146913 3.083864 2.485816 1.083429 0.000000 16 H 2.148977 2.494612 3.083637 1.082799 1.819092 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 0.382220 -1.409190 0.510715 2 1 0 0.068827 -1.037195 1.481290 3 1 0 0.269169 -2.479697 0.403556 4 6 0 1.260989 -0.703923 -0.285706 5 1 0 1.846160 -1.220486 -1.045975 6 6 0 1.258820 0.707262 -0.285522 7 1 0 1.845227 1.225749 -1.043502 8 6 0 0.377456 1.410019 0.509977 9 1 0 0.061443 1.038741 1.479848 10 1 0 0.261862 2.480298 0.401673 11 6 0 -1.455630 -0.692822 -0.254461 12 1 0 -1.985120 -1.250749 0.507565 13 1 0 -1.289314 -1.243877 -1.172748 14 6 0 -1.457179 0.688891 -0.253642 15 1 0 -1.291567 1.241937 -1.170446 16 1 0 -1.986745 1.243862 0.510571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4003316 3.8660575 2.4566114 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 144.0536684271 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000124 0.000164 0.001895 Ang= 0.22 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) = 0.112862566160 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111388 0.000053186 0.000007988 2 1 -0.000120475 -0.000105124 0.000118018 3 1 -0.000007990 0.000004219 0.000008130 4 6 -0.000070344 -0.000054707 0.000099025 5 1 0.000008981 0.000004795 -0.000042950 6 6 -0.000057139 0.000097994 -0.000226282 7 1 -0.000000945 -0.000001271 0.000074311 8 6 0.000131883 -0.000056783 0.000085795 9 1 0.000019507 0.000004795 -0.000094511 10 1 0.000024248 0.000005521 -0.000049014 11 6 -0.000144102 0.000193235 0.000161408 12 1 0.000062019 0.000047291 -0.000157011 13 1 0.000087727 -0.000134704 -0.000116606 14 6 -0.000022763 0.000010377 0.000048231 15 1 -0.000035745 -0.000082792 0.000085070 16 1 0.000013750 0.000013967 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226282 RMS 0.000086314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169964 RMS 0.000037695 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09037 0.00328 0.01042 0.01269 0.01450 Eigenvalues --- 0.01642 0.02291 0.02502 0.02545 0.02921 Eigenvalues --- 0.03210 0.03847 0.04031 0.04672 0.05293 Eigenvalues --- 0.06182 0.06849 0.06904 0.07658 0.08560 Eigenvalues --- 0.08941 0.09372 0.10763 0.11319 0.12457 Eigenvalues --- 0.12783 0.14963 0.16027 0.18784 0.22116 Eigenvalues --- 0.22365 0.24888 0.26415 0.27164 0.28078 Eigenvalues --- 0.28283 0.28818 0.38325 0.38832 0.71214 Eigenvalues --- 0.73201 0.80272 Eigenvectors required to have negative eigenvalues: R4 R12 D33 A3 D42 1 0.32430 0.26683 -0.22809 -0.22530 0.22010 R13 R7 A25 D5 D4 1 0.21871 0.20301 0.19987 0.18812 0.18213 RFO step: Lambda0=4.863386291D-10 Lambda=-1.92262843D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119261 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05156 0.00000 0.00000 0.00014 0.00014 2.05170 R2 2.04427 0.00001 0.00000 0.00010 0.00010 2.04437 R3 2.60750 -0.00003 0.00000 -0.00001 -0.00001 2.60749 R4 4.49397 -0.00003 0.00000 -0.00038 -0.00038 4.49359 R5 4.31439 -0.00013 0.00000 -0.00696 -0.00696 4.30743 R6 2.05908 0.00000 0.00000 0.00004 0.00004 2.05912 R7 2.66676 0.00002 0.00000 0.00000 0.00000 2.66675 R8 2.05905 0.00001 0.00000 0.00004 0.00004 2.05909 R9 2.60720 0.00011 0.00000 0.00015 0.00015 2.60735 R10 2.05134 0.00001 0.00000 -0.00022 -0.00022 2.05112 R11 2.04457 0.00001 0.00000 0.00005 0.00005 2.04461 R12 4.48694 0.00009 0.00000 0.00144 0.00144 4.48838 R13 4.40497 0.00009 0.00000 -0.00173 -0.00173 4.40323 R14 2.04608 0.00000 0.00000 0.00015 0.00015 2.04623 R15 2.04804 -0.00017 0.00000 -0.00067 -0.00067 2.04737 R16 2.61106 0.00004 0.00000 -0.00003 -0.00003 2.61103 R17 2.04738 -0.00004 0.00000 -0.00014 -0.00014 2.04724 R18 2.04619 0.00000 0.00000 0.00003 0.00003 2.04622 A1 1.97956 -0.00003 0.00000 -0.00073 -0.00073 1.97883 A2 2.12318 0.00007 0.00000 0.00120 0.00120 2.12439 A3 1.98903 -0.00003 0.00000 -0.00183 -0.00183 1.98721 A4 2.11202 -0.00003 0.00000 -0.00027 -0.00027 2.11175 A5 1.49594 0.00000 0.00000 -0.00078 -0.00078 1.49515 A6 1.57432 0.00000 0.00000 0.00175 0.00175 1.57607 A7 1.41654 0.00000 0.00000 0.00246 0.00246 1.41900 A8 2.09721 -0.00001 0.00000 -0.00014 -0.00014 2.09707 A9 2.10607 0.00004 0.00000 0.00034 0.00034 2.10640 A10 2.06575 -0.00003 0.00000 -0.00015 -0.00015 2.06560 A11 2.06568 0.00002 0.00000 0.00001 0.00001 2.06570 A12 2.10647 -0.00002 0.00000 0.00009 0.00009 2.10656 A13 2.09731 -0.00001 0.00000 -0.00021 -0.00021 2.09710 A14 2.12576 -0.00006 0.00000 -0.00010 -0.00010 2.12565 A15 2.11112 0.00004 0.00000 -0.00012 -0.00012 2.11100 A16 1.57572 0.00003 0.00000 0.00103 0.00103 1.57674 A17 1.97869 0.00001 0.00000 -0.00006 -0.00006 1.97863 A18 1.98612 -0.00002 0.00000 -0.00060 -0.00060 1.98552 A19 1.49480 0.00003 0.00000 0.00021 0.00021 1.49501 A20 1.13355 0.00001 0.00000 0.00025 0.00025 1.13381 A21 1.99256 0.00001 0.00000 0.00051 0.00051 1.99307 A22 2.11102 -0.00003 0.00000 -0.00047 -0.00047 2.11054 A23 2.10497 0.00002 0.00000 0.00045 0.00045 2.10543 A24 1.38169 0.00006 0.00000 0.00217 0.00217 1.38386 A25 1.09663 0.00000 0.00000 0.00048 0.00048 1.09711 A26 1.72116 0.00003 0.00000 -0.00017 -0.00017 1.72099 A27 2.04103 0.00000 0.00000 0.00144 0.00144 2.04247 A28 1.28371 0.00000 0.00000 -0.00052 -0.00052 1.28319 A29 2.10573 -0.00003 0.00000 -0.00009 -0.00009 2.10564 A30 2.11006 0.00003 0.00000 -0.00007 -0.00007 2.10998 A31 1.99365 0.00000 0.00000 -0.00019 -0.00019 1.99346 A32 1.09809 0.00001 0.00000 -0.00113 -0.00113 1.09696 D1 -1.38471 0.00001 0.00000 -0.00001 -0.00001 -1.38472 D2 2.14262 0.00000 0.00000 -0.00048 -0.00048 2.14214 D3 0.28960 -0.00002 0.00000 -0.00219 -0.00219 0.28742 D4 2.74053 -0.00001 0.00000 -0.00069 -0.00069 2.73984 D5 -0.58399 0.00000 0.00000 -0.00040 -0.00040 -0.58439 D6 0.01353 -0.00001 0.00000 -0.00113 -0.00113 0.01241 D7 2.97219 -0.00001 0.00000 -0.00084 -0.00084 2.97135 D8 -1.47202 -0.00002 0.00000 -0.00128 -0.00128 -1.47330 D9 1.48664 -0.00001 0.00000 -0.00099 -0.00099 1.48565 D10 0.23536 0.00005 0.00000 0.00348 0.00347 0.23884 D11 2.22079 0.00001 0.00000 0.00211 0.00211 2.22290 D12 -1.94900 -0.00002 0.00000 0.00173 0.00173 -1.94727 D13 -0.87420 0.00004 0.00000 0.00233 0.00233 -0.87187 D14 -2.96560 0.00004 0.00000 0.00037 0.00037 -2.96523 D15 -0.00093 -0.00001 0.00000 -0.00031 -0.00031 -0.00124 D16 -0.00371 0.00004 0.00000 0.00065 0.00065 -0.00306 D17 2.96096 -0.00001 0.00000 -0.00003 -0.00003 2.96093 D18 0.58233 0.00003 0.00000 0.00085 0.00085 0.58317 D19 -2.97171 0.00000 0.00000 0.00002 0.00002 -2.97169 D20 -1.48660 0.00006 0.00000 0.00089 0.00089 -1.48571 D21 -2.73939 -0.00001 0.00000 0.00018 0.00018 -2.73921 D22 -0.01025 -0.00005 0.00000 -0.00064 -0.00064 -0.01089 D23 1.47486 0.00001 0.00000 0.00022 0.00022 1.47509 D24 -1.74581 0.00001 0.00000 -0.00085 -0.00085 -1.74666 D25 1.77961 0.00003 0.00000 -0.00008 -0.00008 1.77953 D26 0.10848 0.00000 0.00000 -0.00001 -0.00001 0.10847 D27 1.94784 -0.00006 0.00000 0.00018 0.00018 1.94802 D28 -0.23929 0.00000 0.00000 -0.00007 -0.00007 -0.23936 D29 -2.22292 -0.00003 0.00000 -0.00003 -0.00003 -2.22296 D30 2.03948 -0.00003 0.00000 0.00034 0.00034 2.03983 D31 -0.24601 -0.00001 0.00000 -0.00033 -0.00033 -0.24633 D32 -2.15301 0.00000 0.00000 0.00031 0.00031 -2.15270 D33 1.96943 0.00001 0.00000 -0.00158 -0.00158 1.96784 D34 -1.57543 0.00002 0.00000 -0.00019 -0.00019 -1.57562 D35 -1.56662 0.00004 0.00000 0.00136 0.00136 -1.56526 D36 1.97670 0.00004 0.00000 0.00021 0.00021 1.97691 D37 1.32722 0.00001 0.00000 -0.00269 -0.00269 1.32453 D38 -2.71329 0.00001 0.00000 -0.00097 -0.00097 -2.71426 D39 0.00197 0.00000 0.00000 -0.00199 -0.00199 -0.00001 D40 -2.24340 0.00002 0.00000 -0.00122 -0.00122 -2.24462 D41 -0.00072 0.00002 0.00000 0.00050 0.00050 -0.00022 D42 2.71454 0.00001 0.00000 -0.00051 -0.00051 2.71403 D43 0.11353 0.00000 0.00000 0.00018 0.00018 0.11371 D44 -1.97683 -0.00001 0.00000 -0.00089 -0.00089 -1.97772 D45 1.56444 0.00000 0.00000 0.00004 0.00004 1.56448 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004467 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-9.609980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434523 -0.296324 -0.819240 2 1 0 -0.978294 -1.202899 -1.204914 3 1 0 -2.515973 -0.318852 -0.837120 4 6 0 -0.749307 0.900702 -0.780260 5 1 0 -1.295287 1.843358 -0.755290 6 6 0 0.642998 0.926460 -0.551634 7 1 0 1.118573 1.888282 -0.361876 8 6 0 1.347268 -0.244593 -0.360970 9 1 0 1.071643 -1.165995 -0.864117 10 1 0 2.377952 -0.226863 -0.032306 11 6 0 -1.010276 -1.022436 1.122558 12 1 0 -1.516823 -1.948405 0.880716 13 1 0 -1.654141 -0.262158 1.548258 14 6 0 0.353004 -0.996172 1.345869 15 1 0 0.798683 -0.214935 1.949768 16 1 0 0.944081 -1.901301 1.283782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085710 0.000000 3 H 1.081832 1.811427 0.000000 4 C 1.379823 2.158217 2.147476 0.000000 5 H 2.145160 3.095533 2.484335 1.089641 0.000000 6 C 2.425470 2.754910 3.407550 1.411186 2.153863 7 H 3.391162 3.829224 4.278693 2.153911 2.446121 8 C 2.819760 2.653079 3.893181 2.425516 3.390888 9 H 2.653151 2.078401 3.686377 2.755745 3.830196 10 H 3.893464 3.686739 4.960513 3.407431 4.277991 11 C 2.116082 2.334676 2.569532 2.717955 3.438069 12 H 2.371919 2.279396 2.569963 3.386050 4.135585 13 H 2.377908 2.986924 2.536927 2.755533 3.141386 14 C 2.893569 2.884716 3.668138 3.055102 3.898034 15 H 3.558263 3.753097 4.331800 3.330761 3.992320 16 H 3.557585 3.221319 4.355955 3.870278 4.816124 6 7 8 9 10 6 C 0.000000 7 H 1.089625 0.000000 8 C 1.379751 2.145101 0.000000 9 H 2.158645 3.095651 1.085407 0.000000 10 H 2.147073 2.483645 1.081964 1.811166 0.000000 11 C 3.055229 3.899720 2.892042 2.881297 3.666979 12 H 3.870569 4.817625 3.556371 3.218193 4.355065 13 H 3.331547 3.995115 3.557234 3.750516 4.330958 14 C 2.716824 3.438396 2.113465 2.330090 2.567415 15 H 2.753912 3.141584 2.375149 2.982779 2.534334 16 H 3.384617 4.135163 2.369061 2.273855 2.567453 11 12 13 14 15 11 C 0.000000 12 H 1.082819 0.000000 13 H 1.083422 1.818762 0.000000 14 C 1.381698 2.149271 2.146711 0.000000 15 H 2.146780 3.083724 2.485917 1.083353 0.000000 16 H 2.148931 2.494138 3.083421 1.082813 1.818930 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 0.385716 -1.408856 0.509793 2 1 0 0.069814 -1.039444 1.480621 3 1 0 0.275354 -2.479554 0.401221 4 6 0 1.263362 -0.700756 -0.285345 5 1 0 1.850890 -1.215490 -1.045066 6 6 0 1.257658 0.710418 -0.284751 7 1 0 1.843282 1.230618 -1.042193 8 6 0 0.373459 1.410878 0.509768 9 1 0 0.057741 1.038922 1.479345 10 1 0 0.255471 2.480920 0.401447 11 6 0 -1.454410 -0.696058 -0.254182 12 1 0 -1.981166 -1.254365 0.509571 13 1 0 -1.287776 -1.247409 -1.171815 14 6 0 -1.458878 0.685633 -0.253969 15 1 0 -1.295641 1.238496 -1.171220 16 1 0 -1.989414 1.239760 0.510202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4005519 3.8651352 2.4555823 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 144.0478898597 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000082 0.000079 -0.001212 Ang= -0.14 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) = 0.112861288889 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084510 0.000006728 -0.000007384 2 1 -0.000063416 0.000013197 0.000100048 3 1 -0.000003205 0.000020199 0.000000449 4 6 -0.000033379 -0.000125180 0.000091663 5 1 0.000003834 -0.000000706 -0.000026986 6 6 -0.000066831 0.000029929 -0.000133367 7 1 -0.000010595 -0.000003082 0.000054616 8 6 0.000107312 0.000011997 0.000066464 9 1 0.000009597 -0.000040573 -0.000143278 10 1 0.000014484 0.000009497 -0.000039004 11 6 -0.000081700 0.000067164 0.000021414 12 1 0.000038218 0.000062304 -0.000082935 13 1 0.000003860 -0.000030539 -0.000046868 14 6 -0.000009336 0.000008512 0.000065952 15 1 -0.000006786 -0.000028474 0.000073039 16 1 0.000013433 -0.000000974 0.000006175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143278 RMS 0.000056300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106678 RMS 0.000028352 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09094 0.00581 0.00961 0.01256 0.01470 Eigenvalues --- 0.01609 0.02313 0.02494 0.02584 0.02870 Eigenvalues --- 0.03195 0.03760 0.03945 0.04670 0.05292 Eigenvalues --- 0.06179 0.06790 0.06901 0.07665 0.08565 Eigenvalues --- 0.08958 0.09386 0.10735 0.11321 0.12226 Eigenvalues --- 0.12777 0.14953 0.16053 0.18940 0.22147 Eigenvalues --- 0.22489 0.24900 0.26429 0.27169 0.28079 Eigenvalues --- 0.28279 0.28814 0.38282 0.38929 0.71186 Eigenvalues --- 0.73209 0.80275 Eigenvectors required to have negative eigenvalues: R4 R12 D33 A3 D42 1 0.32487 0.26737 -0.22609 -0.22398 0.22054 R13 R7 A25 D5 D4 1 0.22014 0.20348 0.19978 0.18855 0.18328 RFO step: Lambda0=2.551616363D-09 Lambda=-8.22869072D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064143 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05170 -0.00007 0.00000 -0.00023 -0.00023 2.05146 R2 2.04437 0.00000 0.00000 0.00009 0.00009 2.04445 R3 2.60749 -0.00011 0.00000 -0.00018 -0.00018 2.60731 R4 4.49359 -0.00003 0.00000 0.00014 0.00014 4.49373 R5 4.30743 -0.00009 0.00000 -0.00479 -0.00479 4.30265 R6 2.05912 0.00000 0.00000 0.00005 0.00005 2.05918 R7 2.66675 -0.00002 0.00000 -0.00009 -0.00009 2.66667 R8 2.05909 0.00000 0.00000 0.00003 0.00003 2.05912 R9 2.60735 0.00004 0.00000 0.00006 0.00006 2.60741 R10 2.05112 0.00005 0.00000 0.00002 0.00002 2.05114 R11 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04461 R12 4.48838 0.00006 0.00000 0.00128 0.00128 4.48966 R13 4.40323 0.00010 0.00000 0.00020 0.00020 4.40343 R14 2.04623 -0.00003 0.00000 0.00000 0.00000 2.04624 R15 2.04737 -0.00004 0.00000 0.00000 0.00000 2.04737 R16 2.61103 0.00006 0.00000 0.00002 0.00002 2.61106 R17 2.04724 0.00000 0.00000 -0.00011 -0.00011 2.04713 R18 2.04622 0.00001 0.00000 0.00004 0.00004 2.04626 A1 1.97883 0.00000 0.00000 -0.00026 -0.00026 1.97857 A2 2.12439 0.00002 0.00000 0.00075 0.00075 2.12513 A3 1.98721 0.00001 0.00000 -0.00099 -0.00099 1.98622 A4 2.11175 -0.00002 0.00000 -0.00037 -0.00037 2.11138 A5 1.49515 0.00000 0.00000 -0.00031 -0.00031 1.49484 A6 1.57607 -0.00002 0.00000 0.00078 0.00078 1.57685 A7 1.41900 -0.00001 0.00000 0.00139 0.00139 1.42039 A8 2.09707 -0.00003 0.00000 -0.00016 -0.00016 2.09691 A9 2.10640 0.00005 0.00000 0.00031 0.00031 2.10671 A10 2.06560 -0.00002 0.00000 -0.00010 -0.00010 2.06550 A11 2.06570 0.00000 0.00000 -0.00015 -0.00015 2.06554 A12 2.10656 0.00000 0.00000 0.00013 0.00013 2.10669 A13 2.09710 0.00000 0.00000 -0.00011 -0.00011 2.09699 A14 2.12565 -0.00005 0.00000 -0.00012 -0.00012 2.12554 A15 2.11100 0.00003 0.00000 -0.00014 -0.00014 2.11085 A16 1.57674 0.00000 0.00000 0.00047 0.00047 1.57722 A17 1.97863 0.00001 0.00000 -0.00001 -0.00001 1.97862 A18 1.98552 0.00001 0.00000 0.00006 0.00006 1.98557 A19 1.49501 0.00002 0.00000 0.00013 0.00013 1.49514 A20 1.13381 -0.00002 0.00000 -0.00027 -0.00027 1.13354 A21 1.99307 0.00000 0.00000 0.00007 0.00007 1.99314 A22 2.11054 -0.00001 0.00000 -0.00022 -0.00022 2.11032 A23 2.10543 0.00002 0.00000 0.00051 0.00051 2.10593 A24 1.38386 0.00002 0.00000 0.00155 0.00155 1.38541 A25 1.09711 -0.00002 0.00000 0.00009 0.00009 1.09720 A26 1.72099 0.00001 0.00000 -0.00002 -0.00002 1.72097 A27 2.04247 0.00001 0.00000 0.00084 0.00084 2.04331 A28 1.28319 0.00000 0.00000 -0.00047 -0.00047 1.28272 A29 2.10564 -0.00003 0.00000 0.00018 0.00018 2.10582 A30 2.10998 0.00003 0.00000 -0.00011 -0.00011 2.10987 A31 1.99346 0.00000 0.00000 -0.00029 -0.00029 1.99317 A32 1.09696 0.00000 0.00000 -0.00074 -0.00074 1.09622 D1 -1.38472 -0.00001 0.00000 -0.00030 -0.00030 -1.38502 D2 2.14214 0.00000 0.00000 -0.00052 -0.00052 2.14162 D3 0.28742 0.00000 0.00000 -0.00128 -0.00128 0.28614 D4 2.73984 0.00000 0.00000 -0.00027 -0.00027 2.73957 D5 -0.58439 0.00001 0.00000 0.00004 0.00004 -0.58436 D6 0.01241 -0.00001 0.00000 -0.00056 -0.00056 0.01185 D7 2.97135 0.00001 0.00000 -0.00025 -0.00025 2.97110 D8 -1.47330 0.00001 0.00000 -0.00068 -0.00068 -1.47397 D9 1.48565 0.00002 0.00000 -0.00037 -0.00037 1.48528 D10 0.23884 0.00001 0.00000 0.00218 0.00218 0.24102 D11 2.22290 0.00002 0.00000 0.00165 0.00165 2.22456 D12 -1.94727 -0.00001 0.00000 0.00123 0.00123 -1.94604 D13 -0.87187 0.00000 0.00000 0.00116 0.00116 -0.87071 D14 -2.96523 0.00002 0.00000 0.00087 0.00087 -2.96436 D15 -0.00124 0.00000 0.00000 -0.00002 -0.00002 -0.00127 D16 -0.00306 0.00004 0.00000 0.00117 0.00117 -0.00189 D17 2.96093 0.00001 0.00000 0.00027 0.00027 2.96120 D18 0.58317 0.00001 0.00000 0.00065 0.00065 0.58382 D19 -2.97169 0.00000 0.00000 -0.00015 -0.00015 -2.97184 D20 -1.48571 0.00002 0.00000 0.00028 0.00028 -1.48543 D21 -2.73921 -0.00001 0.00000 -0.00027 -0.00027 -2.73948 D22 -0.01089 -0.00003 0.00000 -0.00107 -0.00107 -0.01196 D23 1.47509 0.00000 0.00000 -0.00063 -0.00063 1.47445 D24 -1.74666 0.00003 0.00000 -0.00040 -0.00040 -1.74706 D25 1.77953 0.00004 0.00000 0.00037 0.00037 1.77991 D26 0.10847 0.00000 0.00000 0.00020 0.00020 0.10867 D27 1.94802 -0.00006 0.00000 -0.00040 -0.00040 1.94762 D28 -0.23936 0.00000 0.00000 -0.00054 -0.00054 -0.23990 D29 -2.22296 -0.00003 0.00000 -0.00059 -0.00059 -2.22355 D30 2.03983 -0.00002 0.00000 0.00010 0.00010 2.03993 D31 -0.24633 0.00000 0.00000 -0.00066 -0.00066 -0.24699 D32 -2.15270 0.00000 0.00000 -0.00001 -0.00001 -2.15271 D33 1.96784 0.00001 0.00000 -0.00095 -0.00095 1.96689 D34 -1.57562 0.00001 0.00000 0.00010 0.00010 -1.57553 D35 -1.56526 0.00002 0.00000 0.00118 0.00118 -1.56408 D36 1.97691 0.00002 0.00000 0.00032 0.00032 1.97723 D37 1.32453 0.00001 0.00000 -0.00178 -0.00178 1.32274 D38 -2.71426 0.00001 0.00000 -0.00056 -0.00056 -2.71482 D39 -0.00001 0.00000 0.00000 -0.00122 -0.00122 -0.00123 D40 -2.24462 0.00001 0.00000 -0.00078 -0.00078 -2.24540 D41 -0.00022 0.00001 0.00000 0.00044 0.00044 0.00022 D42 2.71403 0.00000 0.00000 -0.00022 -0.00022 2.71380 D43 0.11371 0.00000 0.00000 0.00029 0.00029 0.11400 D44 -1.97772 0.00000 0.00000 -0.00066 -0.00066 -1.97837 D45 1.56448 0.00001 0.00000 -0.00007 -0.00007 1.56441 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002679 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-4.101491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434853 -0.296089 -0.819104 2 1 0 -0.979712 -1.203314 -1.204190 3 1 0 -2.516369 -0.317788 -0.836755 4 6 0 -0.749196 0.900591 -0.780583 5 1 0 -1.294958 1.843423 -0.756285 6 6 0 0.643066 0.926304 -0.551976 7 1 0 1.118468 1.888155 -0.361833 8 6 0 1.347376 -0.244671 -0.360744 9 1 0 1.072024 -1.166128 -0.863958 10 1 0 2.378097 -0.226604 -0.032228 11 6 0 -1.010078 -1.022529 1.122633 12 1 0 -1.515940 -1.948506 0.879378 13 1 0 -1.654667 -0.262942 1.548464 14 6 0 0.353191 -0.995916 1.346047 15 1 0 0.798666 -0.215199 1.950665 16 1 0 0.944464 -1.900920 1.283692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085588 0.000000 3 H 1.081878 1.811210 0.000000 4 C 1.379729 2.158471 2.147208 0.000000 5 H 2.145001 3.095578 2.483778 1.089669 0.000000 6 C 2.425562 2.755733 3.407476 1.411140 2.153784 7 H 3.391086 3.830026 4.278291 2.153788 2.445857 8 C 2.820201 2.654380 3.893644 2.425594 3.390947 9 H 2.653943 2.080087 3.687409 2.755924 3.830351 10 H 3.893917 3.688135 4.960986 3.407428 4.277920 11 C 2.116245 2.334033 2.569976 2.718213 3.438775 12 H 2.371055 2.276864 2.570061 3.385368 4.135572 13 H 2.377982 2.986130 2.536693 2.756473 3.142933 14 C 2.893914 2.885022 3.668632 3.055249 3.898466 15 H 3.559041 3.753946 4.332400 3.331753 3.993590 16 H 3.557862 3.221593 4.356600 3.870165 4.816287 6 7 8 9 10 6 C 0.000000 7 H 1.089641 0.000000 8 C 1.379785 2.145075 0.000000 9 H 2.158612 3.095630 1.085414 0.000000 10 H 2.147013 2.483447 1.081959 1.811162 0.000000 11 C 3.055348 3.899542 2.891896 2.881374 3.667007 12 H 3.869704 4.816708 3.555212 3.216970 4.354251 13 H 3.332526 3.995839 3.557762 3.751049 4.331639 14 C 2.716882 3.438076 2.113269 2.330197 2.567436 15 H 2.755077 3.142295 2.375828 2.983470 2.535073 16 H 3.384334 4.134625 2.368474 2.273454 2.567156 11 12 13 14 15 11 C 0.000000 12 H 1.082821 0.000000 13 H 1.083420 1.818804 0.000000 14 C 1.381711 2.149153 2.147025 0.000000 15 H 2.146853 3.083733 2.486541 1.083296 0.000000 16 H 2.148894 2.493856 3.083595 1.082832 1.818726 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 0.388055 -1.408590 0.509389 2 1 0 0.070679 -1.040721 1.480186 3 1 0 0.279814 -2.479470 0.400025 4 6 0 1.264608 -0.698693 -0.285189 5 1 0 1.853507 -1.212338 -1.044627 6 6 0 1.256615 0.712424 -0.284496 7 1 0 1.841057 1.233486 -1.042282 8 6 0 0.371026 1.411560 0.509699 9 1 0 0.056040 1.039314 1.479411 10 1 0 0.251653 2.481436 0.401299 11 6 0 -1.453426 -0.698216 -0.254030 12 1 0 -1.978145 -1.256947 0.510817 13 1 0 -1.286643 -1.249969 -1.171392 14 6 0 -1.459943 0.683480 -0.254081 15 1 0 -1.298579 1.236544 -1.171475 16 1 0 -1.990997 1.236876 0.510287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001856 3.8651490 2.4552153 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 144.0455679562 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\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000012 -0.000796 Ang= -0.09 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) = 0.112860742404 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001745 -0.000005754 -0.000011564 2 1 -0.000007258 0.000008615 0.000059233 3 1 -0.000003276 0.000007843 0.000003966 4 6 -0.000023870 -0.000071511 0.000054191 5 1 0.000004818 0.000001022 -0.000012052 6 6 -0.000029692 0.000004364 -0.000041524 7 1 -0.000000080 -0.000002043 0.000025378 8 6 0.000079467 0.000045987 0.000013982 9 1 0.000006306 -0.000040096 -0.000130387 10 1 0.000013571 -0.000000059 -0.000018007 11 6 -0.000062527 0.000054455 -0.000004928 12 1 0.000021758 0.000043634 -0.000030759 13 1 0.000041419 -0.000031656 -0.000041885 14 6 -0.000045090 -0.000020942 0.000071916 15 1 -0.000006216 0.000015660 0.000056070 16 1 0.000008923 -0.000009517 0.000006368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130387 RMS 0.000038110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095879 RMS 0.000020045 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09156 0.00595 0.01005 0.01222 0.01504 Eigenvalues --- 0.01582 0.02337 0.02470 0.02560 0.02755 Eigenvalues --- 0.03179 0.03373 0.03898 0.04678 0.05283 Eigenvalues --- 0.06172 0.06762 0.06892 0.07683 0.08567 Eigenvalues --- 0.08955 0.09304 0.10682 0.11324 0.11992 Eigenvalues --- 0.12719 0.14918 0.15974 0.18991 0.22162 Eigenvalues --- 0.22582 0.24914 0.26439 0.27152 0.28080 Eigenvalues --- 0.28272 0.28811 0.38147 0.38915 0.70786 Eigenvalues --- 0.73174 0.80263 Eigenvectors required to have negative eigenvalues: R4 R12 D33 A3 D42 1 -0.32195 -0.26725 0.22795 0.22588 -0.21938 R13 R7 A25 D5 D4 1 -0.21260 -0.20389 -0.20128 -0.18788 -0.18364 RFO step: Lambda0=3.929988973D-11 Lambda=-3.73690959D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037249 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05146 -0.00003 0.00000 0.00002 0.00002 2.05149 R2 2.04445 0.00000 0.00000 0.00005 0.00005 2.04450 R3 2.60731 -0.00005 0.00000 -0.00001 -0.00001 2.60730 R4 4.49373 -0.00003 0.00000 0.00020 0.00020 4.49393 R5 4.30265 -0.00005 0.00000 -0.00240 -0.00240 4.30025 R6 2.05918 0.00000 0.00000 0.00003 0.00003 2.05920 R7 2.66667 0.00001 0.00000 -0.00007 -0.00007 2.66660 R8 2.05912 0.00000 0.00000 0.00004 0.00004 2.05916 R9 2.60741 0.00000 0.00000 0.00007 0.00007 2.60748 R10 2.05114 0.00006 0.00000 0.00002 0.00002 2.05115 R11 2.04461 0.00001 0.00000 0.00001 0.00001 2.04462 R12 4.48966 0.00005 0.00000 0.00056 0.00056 4.49023 R13 4.40343 0.00010 0.00000 0.00129 0.00129 4.40472 R14 2.04624 -0.00003 0.00000 0.00002 0.00002 2.04625 R15 2.04737 -0.00005 0.00000 -0.00018 -0.00018 2.04719 R16 2.61106 0.00002 0.00000 0.00001 0.00001 2.61106 R17 2.04713 0.00002 0.00000 0.00003 0.00003 2.04717 R18 2.04626 0.00001 0.00000 0.00002 0.00002 2.04627 A1 1.97857 0.00001 0.00000 -0.00013 -0.00013 1.97844 A2 2.12513 0.00001 0.00000 0.00041 0.00041 2.12554 A3 1.98622 0.00001 0.00000 -0.00021 -0.00021 1.98601 A4 2.11138 -0.00001 0.00000 -0.00020 -0.00020 2.11118 A5 1.49484 0.00000 0.00000 0.00003 0.00003 1.49487 A6 1.57685 -0.00003 0.00000 -0.00010 -0.00010 1.57674 A7 1.42039 -0.00002 0.00000 0.00024 0.00024 1.42064 A8 2.09691 -0.00002 0.00000 -0.00010 -0.00010 2.09681 A9 2.10671 0.00003 0.00000 0.00020 0.00020 2.10691 A10 2.06550 -0.00002 0.00000 -0.00007 -0.00007 2.06543 A11 2.06554 0.00000 0.00000 -0.00006 -0.00006 2.06548 A12 2.10669 0.00000 0.00000 0.00013 0.00013 2.10682 A13 2.09699 -0.00001 0.00000 -0.00015 -0.00015 2.09684 A14 2.12554 -0.00003 0.00000 -0.00018 -0.00018 2.12535 A15 2.11085 0.00002 0.00000 -0.00003 -0.00003 2.11083 A16 1.57722 -0.00002 0.00000 0.00007 0.00007 1.57728 A17 1.97862 0.00000 0.00000 0.00001 0.00001 1.97864 A18 1.98557 0.00001 0.00000 0.00054 0.00054 1.98612 A19 1.49514 0.00002 0.00000 -0.00011 -0.00011 1.49503 A20 1.13354 -0.00002 0.00000 -0.00053 -0.00053 1.13301 A21 1.99314 0.00000 0.00000 0.00017 0.00017 1.99331 A22 2.11032 -0.00001 0.00000 -0.00018 -0.00018 2.11014 A23 2.10593 0.00000 0.00000 0.00014 0.00014 2.10607 A24 1.38541 0.00001 0.00000 0.00086 0.00086 1.38626 A25 1.09720 -0.00001 0.00000 -0.00025 -0.00025 1.09695 A26 1.72097 0.00001 0.00000 0.00026 0.00026 1.72122 A27 2.04331 0.00000 0.00000 0.00008 0.00008 2.04339 A28 1.28272 0.00001 0.00000 -0.00027 -0.00027 1.28244 A29 2.10582 -0.00002 0.00000 0.00009 0.00009 2.10591 A30 2.10987 0.00001 0.00000 -0.00006 -0.00006 2.10981 A31 1.99317 0.00000 0.00000 -0.00010 -0.00010 1.99307 A32 1.09622 0.00001 0.00000 -0.00022 -0.00022 1.09601 D1 -1.38502 0.00000 0.00000 -0.00011 -0.00011 -1.38513 D2 2.14162 -0.00001 0.00000 -0.00028 -0.00028 2.14134 D3 0.28614 0.00001 0.00000 -0.00024 -0.00024 0.28591 D4 2.73957 0.00001 0.00000 -0.00010 -0.00010 2.73948 D5 -0.58436 0.00001 0.00000 0.00005 0.00005 -0.58431 D6 0.01185 -0.00001 0.00000 -0.00031 -0.00031 0.01154 D7 2.97110 0.00000 0.00000 -0.00016 -0.00016 2.97094 D8 -1.47397 0.00000 0.00000 -0.00029 -0.00029 -1.47426 D9 1.48528 0.00001 0.00000 -0.00015 -0.00015 1.48514 D10 0.24102 -0.00001 0.00000 0.00057 0.00057 0.24159 D11 2.22456 0.00000 0.00000 0.00042 0.00042 2.22497 D12 -1.94604 -0.00001 0.00000 0.00023 0.00023 -1.94581 D13 -0.87071 -0.00001 0.00000 0.00031 0.00031 -0.87040 D14 -2.96436 0.00001 0.00000 0.00077 0.00077 -2.96359 D15 -0.00127 0.00000 0.00000 0.00025 0.00025 -0.00102 D16 -0.00189 0.00002 0.00000 0.00091 0.00091 -0.00098 D17 2.96120 0.00001 0.00000 0.00038 0.00038 2.96159 D18 0.58382 0.00000 0.00000 0.00058 0.00058 0.58440 D19 -2.97184 0.00000 0.00000 0.00002 0.00002 -2.97183 D20 -1.48543 0.00001 0.00000 -0.00007 -0.00007 -1.48550 D21 -2.73948 -0.00001 0.00000 0.00006 0.00006 -2.73943 D22 -0.01196 -0.00001 0.00000 -0.00051 -0.00051 -0.01247 D23 1.47445 0.00000 0.00000 -0.00059 -0.00059 1.47386 D24 -1.74706 0.00003 0.00000 -0.00011 -0.00011 -1.74717 D25 1.77991 0.00003 0.00000 0.00042 0.00042 1.78033 D26 0.10867 0.00000 0.00000 0.00028 0.00028 0.10895 D27 1.94762 -0.00003 0.00000 -0.00066 -0.00066 1.94695 D28 -0.23990 0.00000 0.00000 -0.00066 -0.00066 -0.24056 D29 -2.22355 -0.00001 0.00000 -0.00069 -0.00069 -2.22424 D30 2.03993 -0.00001 0.00000 -0.00025 -0.00025 2.03968 D31 -0.24699 0.00001 0.00000 -0.00063 -0.00063 -0.24761 D32 -2.15271 0.00000 0.00000 -0.00038 -0.00038 -2.15309 D33 1.96689 0.00001 0.00000 -0.00004 -0.00004 1.96685 D34 -1.57553 0.00000 0.00000 0.00032 0.00032 -1.57521 D35 -1.56408 0.00001 0.00000 0.00068 0.00068 -1.56340 D36 1.97723 0.00002 0.00000 0.00040 0.00040 1.97763 D37 1.32274 0.00002 0.00000 -0.00055 -0.00055 1.32220 D38 -2.71482 0.00001 0.00000 -0.00015 -0.00015 -2.71497 D39 -0.00123 0.00000 0.00000 -0.00037 -0.00037 -0.00161 D40 -2.24540 0.00001 0.00000 -0.00016 -0.00016 -2.24557 D41 0.00022 0.00000 0.00000 0.00023 0.00023 0.00045 D42 2.71380 -0.00001 0.00000 0.00001 0.00001 2.71381 D43 0.11400 0.00000 0.00000 0.00026 0.00026 0.11426 D44 -1.97837 0.00000 0.00000 -0.00029 -0.00029 -1.97866 D45 1.56441 0.00000 0.00000 -0.00009 -0.00009 1.56432 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.868237D-07 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) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,13) 2.378 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2769 -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) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0854 -DE/DX = 0.0001 ! ! R11 R(8,10) 1.082 -DE/DX = 0.0 ! ! R12 R(8,15) 2.3758 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3302 -DE/DX = 0.0001 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0834 -DE/DX = -0.0001 ! ! R16 R(11,14) 1.3817 -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) 113.3639 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7612 -DE/DX = 0.0 ! ! A3 A(2,1,13) 113.8019 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9731 -DE/DX = 0.0 ! ! A5 A(3,1,13) 85.648 -DE/DX = 0.0 ! ! A6 A(4,1,13) 90.3466 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.3826 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1442 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7058 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3445 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3469 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7044 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.1487 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7842 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.9431 -DE/DX = 0.0 ! ! A16 A(6,8,15) 90.3678 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3667 -DE/DX = 0.0 ! ! A18 A(9,8,15) 113.765 -DE/DX = 0.0 ! ! A19 A(10,8,15) 85.6651 -DE/DX = 0.0 ! ! A20 A(8,9,14) 64.947 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.1985 -DE/DX = 0.0 ! ! A22 A(12,11,14) 120.9126 -DE/DX = 0.0 ! ! A23 A(13,11,14) 120.6611 -DE/DX = 0.0 ! ! A24 A(2,12,11) 79.378 -DE/DX = 0.0 ! ! A25 A(1,13,11) 62.8648 -DE/DX = 0.0 ! ! A26 A(9,14,11) 98.6042 -DE/DX = 0.0 ! ! A27 A(9,14,15) 117.0731 -DE/DX = 0.0 ! ! A28 A(9,14,16) 73.4942 -DE/DX = 0.0 ! ! A29 A(11,14,15) 120.6546 -DE/DX = 0.0 ! ! A30 A(11,14,16) 120.8869 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.2003 -DE/DX = 0.0 ! ! A32 A(8,15,14) 62.8088 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.356 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7059 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 16.3948 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.966 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4812 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6788 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2316 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) -84.4525 -DE/DX = 0.0 ! ! D9 D(13,1,4,6) 85.1004 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) 13.8095 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) 127.4576 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) -111.4999 -DE/DX = 0.0 ! ! D13 D(1,2,12,11) -49.8882 -DE/DX = 0.0 ! ! D14 D(1,4,6,7) -169.8452 -DE/DX = 0.0 ! ! D15 D(1,4,6,8) -0.0726 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) -0.1082 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 169.6644 -DE/DX = 0.0 ! ! D18 D(4,6,8,9) 33.4504 -DE/DX = 0.0 ! ! D19 D(4,6,8,10) -170.2741 -DE/DX = 0.0 ! ! D20 D(4,6,8,15) -85.1089 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -156.9608 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -0.6852 -DE/DX = 0.0 ! ! D23 D(7,6,8,15) 84.48 -DE/DX = 0.0 ! ! D24 D(6,8,9,14) -100.0991 -DE/DX = 0.0 ! ! D25 D(10,8,9,14) 101.9813 -DE/DX = 0.0 ! ! D26 D(15,8,9,14) 6.2264 -DE/DX = 0.0 ! ! D27 D(6,8,15,14) 111.5901 -DE/DX = 0.0 ! ! D28 D(9,8,15,14) -13.7452 -DE/DX = 0.0 ! ! D29 D(10,8,15,14) -127.4 -DE/DX = 0.0 ! ! D30 D(8,9,14,11) 116.8792 -DE/DX = 0.0 ! ! D31 D(8,9,14,15) -14.1513 -DE/DX = 0.0 ! ! D32 D(8,9,14,16) -123.3411 -DE/DX = 0.0 ! ! D33 D(13,11,12,2) 112.6947 -DE/DX = 0.0 ! ! D34 D(14,11,12,2) -90.271 -DE/DX = 0.0 ! ! D35 D(12,11,13,1) -89.6153 -DE/DX = 0.0 ! ! D36 D(14,11,13,1) 113.287 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) 75.7876 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -155.5477 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -0.0707 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) -128.6521 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 0.0125 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 155.4896 -DE/DX = 0.0 ! ! D43 D(9,14,15,8) 6.5319 -DE/DX = 0.0 ! ! D44 D(11,14,15,8) -113.3525 -DE/DX = 0.0 ! ! D45 D(16,14,15,8) 89.634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434853 -0.296089 -0.819104 2 1 0 -0.979712 -1.203314 -1.204190 3 1 0 -2.516369 -0.317788 -0.836755 4 6 0 -0.749196 0.900591 -0.780583 5 1 0 -1.294958 1.843423 -0.756285 6 6 0 0.643066 0.926304 -0.551976 7 1 0 1.118468 1.888155 -0.361833 8 6 0 1.347376 -0.244671 -0.360744 9 1 0 1.072024 -1.166128 -0.863958 10 1 0 2.378097 -0.226604 -0.032228 11 6 0 -1.010078 -1.022529 1.122633 12 1 0 -1.515940 -1.948506 0.879378 13 1 0 -1.654667 -0.262942 1.548464 14 6 0 0.353191 -0.995916 1.346047 15 1 0 0.798666 -0.215199 1.950665 16 1 0 0.944464 -1.900920 1.283692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085588 0.000000 3 H 1.081878 1.811210 0.000000 4 C 1.379729 2.158471 2.147208 0.000000 5 H 2.145001 3.095578 2.483778 1.089669 0.000000 6 C 2.425562 2.755733 3.407476 1.411140 2.153784 7 H 3.391086 3.830026 4.278291 2.153788 2.445857 8 C 2.820201 2.654380 3.893644 2.425594 3.390947 9 H 2.653943 2.080087 3.687409 2.755924 3.830351 10 H 3.893917 3.688135 4.960986 3.407428 4.277920 11 C 2.116245 2.334033 2.569976 2.718213 3.438775 12 H 2.371055 2.276864 2.570061 3.385368 4.135572 13 H 2.377982 2.986130 2.536693 2.756473 3.142933 14 C 2.893914 2.885022 3.668632 3.055249 3.898466 15 H 3.559041 3.753946 4.332400 3.331753 3.993590 16 H 3.557862 3.221593 4.356600 3.870165 4.816287 6 7 8 9 10 6 C 0.000000 7 H 1.089641 0.000000 8 C 1.379785 2.145075 0.000000 9 H 2.158612 3.095630 1.085414 0.000000 10 H 2.147013 2.483447 1.081959 1.811162 0.000000 11 C 3.055348 3.899542 2.891896 2.881374 3.667007 12 H 3.869704 4.816708 3.555212 3.216970 4.354251 13 H 3.332526 3.995839 3.557762 3.751049 4.331639 14 C 2.716882 3.438076 2.113269 2.330197 2.567436 15 H 2.755077 3.142295 2.375828 2.983470 2.535073 16 H 3.384334 4.134625 2.368474 2.273454 2.567156 11 12 13 14 15 11 C 0.000000 12 H 1.082821 0.000000 13 H 1.083420 1.818804 0.000000 14 C 1.381711 2.149153 2.147025 0.000000 15 H 2.146853 3.083733 2.486541 1.083296 0.000000 16 H 2.148894 2.493856 3.083595 1.082832 1.818726 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 0.388055 -1.408590 0.509389 2 1 0 0.070679 -1.040721 1.480186 3 1 0 0.279814 -2.479470 0.400025 4 6 0 1.264608 -0.698693 -0.285189 5 1 0 1.853507 -1.212338 -1.044627 6 6 0 1.256615 0.712424 -0.284496 7 1 0 1.841057 1.233486 -1.042282 8 6 0 0.371026 1.411560 0.509699 9 1 0 0.056040 1.039314 1.479411 10 1 0 0.251653 2.481436 0.401299 11 6 0 -1.453426 -0.698216 -0.254030 12 1 0 -1.978145 -1.256947 0.510817 13 1 0 -1.286643 -1.249969 -1.171392 14 6 0 -1.459943 0.683480 -0.254081 15 1 0 -1.298579 1.236544 -1.171475 16 1 0 -1.990997 1.236876 0.510287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001856 3.8651490 2.4552153 ********************************************************************** 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 -- -1.05767 -0.95270 -0.92621 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58827 -0.53050 -0.51236 Alpha occ. eigenvalues -- -0.50173 -0.46227 -0.46107 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03065 0.09826 0.18494 0.19367 Alpha virt. eigenvalues -- 0.20970 0.21008 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23494 0.23825 0.23973 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24929 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95270 -0.92621 -0.80596 -0.75186 1 1 C 1S 0.34898 -0.09135 -0.47038 0.36891 -0.04059 2 1PX 0.04098 -0.11765 -0.05569 -0.05779 -0.16454 3 1PY 0.09871 -0.04051 0.01085 -0.08528 -0.02410 4 1PZ -0.05776 0.03572 0.05749 0.12088 0.05104 5 2 H 1S 0.16137 -0.00856 -0.17527 0.23631 0.03448 6 3 H 1S 0.12127 -0.01723 -0.22677 0.21661 0.00778 7 4 C 1S 0.42058 -0.30516 -0.28702 -0.26926 -0.18363 8 1PX -0.08950 -0.01505 0.08205 -0.14879 -0.01701 9 1PY 0.06809 -0.06873 0.20531 -0.20510 0.12071 10 1PZ 0.05900 -0.01192 -0.06462 0.17730 -0.00814 11 5 H 1S 0.13864 -0.12413 -0.13482 -0.18285 -0.11951 12 6 C 1S 0.42088 -0.30294 0.28865 -0.27003 0.18290 13 1PX -0.08893 -0.01659 -0.08424 -0.15120 0.01501 14 1PY -0.06893 0.07015 0.20396 0.20270 0.12164 15 1PZ 0.05896 -0.01131 0.06471 0.17727 0.00925 16 7 H 1S 0.13875 -0.12315 0.13555 -0.18329 0.11882 17 8 C 1S 0.34982 -0.08723 0.47078 0.36836 0.04199 18 1PX 0.04199 -0.11809 0.05639 -0.05936 0.16514 19 1PY -0.09820 0.03914 0.01147 0.08456 -0.02207 20 1PZ -0.05784 0.03521 -0.05757 0.12113 -0.05036 21 9 H 1S 0.16181 -0.00681 0.17522 0.23628 -0.03364 22 10 H 1S 0.12166 -0.01531 0.22686 0.21638 -0.00702 23 11 C 1S 0.27677 0.50561 -0.12176 -0.12879 0.40900 24 1PX 0.04554 -0.04560 -0.03291 0.05783 -0.03544 25 1PY 0.06325 0.14418 0.08421 -0.08242 -0.27863 26 1PZ 0.01252 -0.00514 -0.01079 0.06209 -0.00308 27 12 H 1S 0.11303 0.21029 -0.08027 -0.01962 0.28973 28 13 H 1S 0.11876 0.19622 -0.08304 -0.05980 0.27194 29 14 C 1S 0.27729 0.50672 0.11693 -0.12741 -0.40892 30 1PX 0.04630 -0.04405 0.03271 0.05704 0.03840 31 1PY -0.06246 -0.14386 0.08613 0.08393 -0.27821 32 1PZ 0.01261 -0.00504 0.01104 0.06226 0.00333 33 15 H 1S 0.11908 0.19697 0.08114 -0.05900 -0.27194 34 16 H 1S 0.11335 0.21107 0.07834 -0.01864 -0.28960 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58827 -0.53050 -0.51236 1 1 C 1S -0.23988 0.05993 -0.00891 -0.00431 0.02848 2 1PX 0.14915 0.01744 -0.08249 -0.24069 -0.01000 3 1PY 0.12034 -0.34589 -0.09940 -0.04945 -0.05123 4 1PZ -0.25275 -0.15567 0.15890 0.30672 0.14708 5 2 H 1S -0.24374 -0.14819 0.10477 0.23681 0.10434 6 3 H 1S -0.18764 0.26292 0.05796 0.03516 0.03533 7 4 C 1S 0.28059 0.00165 0.02475 -0.01984 -0.02004 8 1PX 0.07135 0.13199 0.20725 0.18483 0.14113 9 1PY -0.16594 -0.29654 0.03932 0.28719 -0.05447 10 1PZ -0.11746 -0.23184 -0.13200 -0.16005 -0.07184 11 5 H 1S 0.25952 0.24416 0.13791 0.04727 0.10279 12 6 C 1S -0.28055 0.00113 0.02535 -0.01993 -0.01953 13 1PX -0.06975 0.12866 0.20823 0.18818 0.13947 14 1PY -0.16728 0.29797 -0.03650 -0.28497 0.05607 15 1PZ 0.11727 -0.23120 -0.13233 -0.16027 -0.06991 16 7 H 1S -0.25970 0.24363 0.13874 0.04726 0.10177 17 8 C 1S 0.23975 0.06030 -0.00948 -0.00426 0.02907 18 1PX -0.15085 0.01364 -0.08373 -0.24178 -0.00995 19 1PY 0.11791 0.34659 0.09805 0.04665 0.04676 20 1PZ 0.25304 -0.15504 0.15882 0.30633 0.14857 21 9 H 1S 0.24405 -0.14795 0.10464 0.23673 0.10628 22 10 H 1S 0.18717 0.26338 0.05748 0.03526 0.03240 23 11 C 1S 0.14373 0.01058 -0.00313 -0.02065 0.02196 24 1PX -0.03138 -0.00516 -0.19996 0.11104 0.11327 25 1PY -0.09406 -0.09586 -0.04554 -0.19054 0.56185 26 1PZ -0.04903 -0.13625 0.42602 -0.22203 -0.03035 27 12 H 1S 0.07805 -0.02101 0.28197 -0.07453 -0.25558 28 13 H 1S 0.12440 0.11926 -0.24204 0.19895 -0.16980 29 14 C 1S -0.14406 0.01015 -0.00304 -0.02088 0.02213 30 1PX 0.03240 -0.00600 -0.20069 0.10930 0.11861 31 1PY -0.09342 0.09558 0.04372 0.19141 -0.56073 32 1PZ 0.05038 -0.13629 0.42620 -0.22164 -0.02945 33 15 H 1S -0.12517 0.11902 -0.24215 0.19852 -0.17028 34 16 H 1S -0.07751 -0.02129 0.28227 -0.07454 -0.25498 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46227 -0.46107 -0.44022 -0.42925 1 1 C 1S 0.05088 -0.00558 -0.05283 0.00564 -0.01049 2 1PX 0.08572 0.31552 -0.10389 0.07542 -0.10674 3 1PY 0.48489 0.04653 0.01223 -0.32949 0.05694 4 1PZ 0.11896 0.21662 0.30222 -0.03712 0.23646 5 2 H 1S 0.18727 0.08455 0.20363 -0.15815 0.18464 6 3 H 1S -0.34729 -0.08254 -0.05653 0.26962 -0.06305 7 4 C 1S 0.06364 0.02086 0.06619 0.04702 0.02022 8 1PX -0.14148 0.27812 0.26037 0.04063 0.14644 9 1PY 0.00263 -0.18248 -0.02975 0.38725 0.00574 10 1PZ 0.20196 0.28166 -0.19808 0.19798 -0.13825 11 5 H 1S -0.12656 0.04639 0.27437 -0.22191 0.16218 12 6 C 1S -0.06370 0.02516 -0.06486 0.04685 -0.02036 13 1PX 0.14436 0.29075 -0.24213 0.04405 -0.14788 14 1PY 0.00552 0.18697 -0.02095 -0.38702 0.00501 15 1PZ -0.20062 0.27065 0.21478 0.19878 0.13669 16 7 H 1S 0.12740 0.06262 -0.27060 -0.22297 -0.16156 17 8 C 1S -0.05065 -0.00839 0.05244 0.00588 0.01048 18 1PX -0.08930 0.30952 0.12390 0.07298 0.10577 19 1PY 0.48444 -0.04619 0.01066 0.33035 0.05720 20 1PZ -0.11621 0.23642 -0.28700 -0.03708 -0.23663 21 9 H 1S -0.18600 0.09813 -0.19723 -0.15856 -0.18427 22 10 H 1S 0.34737 -0.08733 0.05098 0.26976 0.06222 23 11 C 1S 0.02256 0.00997 -0.00075 0.00358 -0.00038 24 1PX -0.00062 -0.29853 -0.12877 -0.16861 0.15893 25 1PY -0.00103 -0.03559 0.00036 0.10793 0.00162 26 1PZ 0.04493 -0.19857 0.26383 -0.04988 -0.37552 27 12 H 1S 0.03398 0.01785 0.20612 -0.00938 -0.28241 28 13 H 1S -0.02507 0.09821 -0.19696 -0.03097 0.27933 29 14 C 1S -0.02216 0.01007 0.00145 0.00354 0.00035 30 1PX 0.00001 -0.30710 0.10947 -0.16834 -0.15872 31 1PY -0.00604 0.03264 0.00326 -0.10950 0.00032 32 1PZ -0.04605 -0.18088 -0.27533 -0.04900 0.37589 33 15 H 1S 0.02392 0.08522 0.20234 -0.03164 -0.27948 34 16 H 1S -0.03601 0.03184 -0.20438 -0.00840 0.28257 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03065 0.09826 1 1 C 1S -0.06017 -0.04070 -0.08136 0.01740 0.04918 2 1PX 0.47058 0.00551 0.48074 0.03473 -0.34781 3 1PY -0.16000 -0.02801 -0.14243 0.00517 0.09636 4 1PZ 0.26118 -0.05907 0.28342 0.02430 -0.17953 5 2 H 1S -0.01287 -0.09628 0.01144 0.07277 -0.01742 6 3 H 1S 0.04185 0.00615 0.00700 0.00187 0.02128 7 4 C 1S -0.00003 0.00649 -0.00419 -0.01685 0.05363 8 1PX 0.22842 0.32789 -0.22648 -0.34565 0.30371 9 1PY -0.03534 -0.01782 0.04607 0.00797 -0.00124 10 1PZ 0.27279 0.27959 -0.20669 -0.29433 0.29826 11 5 H 1S -0.05421 -0.00310 -0.03373 0.01078 -0.00118 12 6 C 1S 0.00099 0.00629 -0.00425 0.01669 -0.05365 13 1PX -0.18377 0.35364 -0.23116 0.34109 -0.30338 14 1PY -0.03480 0.02583 -0.04863 0.01061 -0.00440 15 1PZ -0.23462 0.31290 -0.21173 0.29107 -0.29918 16 7 H 1S 0.05295 -0.01023 -0.03340 -0.01117 0.00078 17 8 C 1S 0.05457 -0.04812 -0.08112 -0.01904 -0.04931 18 1PX -0.46315 0.06484 0.47847 -0.02579 0.34782 19 1PY -0.15951 0.04873 0.14699 0.00769 0.10015 20 1PZ -0.26729 -0.02585 0.28440 -0.01897 0.18070 21 9 H 1S 0.00028 -0.09761 0.01255 -0.07280 0.01716 22 10 H 1S -0.04061 0.01131 0.00713 -0.00183 -0.02135 23 11 C 1S 0.03025 0.07322 0.04597 -0.06955 -0.05829 24 1PX -0.18699 0.49096 0.21924 -0.48559 -0.34831 25 1PY -0.02988 -0.09595 -0.04171 0.06747 0.05453 26 1PZ -0.09718 0.19244 0.09283 -0.19633 -0.14632 27 12 H 1S 0.05243 0.00665 0.04796 0.04340 -0.00066 28 13 H 1S 0.07705 0.01876 0.04241 0.03169 0.00206 29 14 C 1S -0.02073 0.07670 0.04474 0.07066 0.05864 30 1PX 0.24754 0.46159 0.20883 0.48855 0.34852 31 1PY -0.01515 0.10353 0.04247 0.07308 0.05812 32 1PZ 0.12076 0.17887 0.08890 0.19816 0.14687 33 15 H 1S -0.07421 0.02816 0.04315 -0.03090 -0.00175 34 16 H 1S -0.05141 0.01353 0.04900 -0.04270 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19367 0.20970 0.21008 0.21629 1 1 C 1S 0.03942 -0.14398 -0.02849 -0.01914 0.14453 2 1PX 0.12859 -0.21984 -0.00080 -0.00885 0.10633 3 1PY 0.22617 -0.09080 0.00263 -0.03946 0.40411 4 1PZ -0.02660 0.31188 -0.00514 -0.01837 0.08146 5 2 H 1S -0.07529 -0.20585 0.01866 0.03873 -0.28684 6 3 H 1S 0.24663 0.04527 0.02678 -0.02721 0.29865 7 4 C 1S 0.14368 0.07187 -0.00684 0.02358 -0.24025 8 1PX 0.05360 -0.29620 0.00691 -0.00076 0.07029 9 1PY 0.56946 -0.06469 -0.03653 -0.01801 0.15169 10 1PZ -0.04683 0.29537 0.00611 0.00459 -0.06879 11 5 H 1S 0.11091 0.31070 -0.01406 -0.02096 0.16613 12 6 C 1S -0.14322 0.07242 0.00588 0.02400 -0.24391 13 1PX -0.06080 -0.29756 -0.00651 -0.00139 0.07426 14 1PY 0.56906 0.05976 -0.03736 0.01606 -0.14979 15 1PZ 0.04801 0.29468 -0.00640 0.00436 -0.07046 16 7 H 1S -0.11050 0.31080 0.01491 -0.02018 0.16637 17 8 C 1S -0.03974 -0.14409 0.02974 -0.01765 0.14612 18 1PX -0.13162 -0.22095 0.00109 -0.00928 0.11244 19 1PY 0.22549 0.08772 0.00128 0.03958 -0.40390 20 1PZ 0.02734 0.31165 0.00620 -0.01793 0.07836 21 9 H 1S 0.07505 -0.20582 -0.02063 0.03765 -0.28520 22 10 H 1S -0.24707 0.04581 -0.02626 -0.02868 0.29795 23 11 C 1S 0.01086 0.00312 0.20588 -0.01939 0.01623 24 1PX 0.00019 0.01135 0.06061 0.17358 0.00059 25 1PY 0.02354 -0.00187 0.62686 0.03848 -0.01581 26 1PZ 0.00053 -0.00454 0.03632 -0.39832 -0.04711 27 12 H 1S 0.00903 0.00531 0.15457 0.41634 0.02768 28 13 H 1S 0.00331 -0.00752 0.17598 -0.36126 -0.06263 29 14 C 1S -0.01082 0.00316 -0.20409 -0.03044 0.01620 30 1PX -0.00039 0.01146 -0.07575 0.17087 0.00006 31 1PY 0.02354 0.00191 0.62761 -0.00406 0.01662 32 1PZ -0.00047 -0.00451 -0.01559 -0.39997 -0.04726 33 15 H 1S -0.00327 -0.00749 -0.15732 -0.37006 -0.06311 34 16 H 1S -0.00915 0.00533 -0.17655 0.40834 0.02732 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23494 0.23825 1 1 C 1S -0.21404 0.16644 0.39930 -0.00899 0.18677 2 1PX -0.23214 -0.02004 -0.04489 -0.01080 -0.04993 3 1PY -0.04214 0.11584 -0.14205 0.01561 -0.36991 4 1PZ 0.34099 0.15141 0.14450 -0.01116 -0.00635 5 2 H 1S -0.19996 -0.31414 -0.32097 -0.00270 -0.02613 6 3 H 1S 0.14705 0.00188 -0.38347 0.00087 -0.43423 7 4 C 1S 0.35364 -0.34009 -0.00713 -0.07364 0.15322 8 1PX -0.24869 -0.13158 0.05824 -0.04266 -0.07988 9 1PY -0.03319 -0.05602 0.03288 0.00414 0.28238 10 1PZ 0.17405 0.15588 -0.08065 0.07041 0.10107 11 5 H 1S -0.04931 0.39994 -0.05159 0.11408 0.10789 12 6 C 1S -0.35165 0.33974 -0.00565 0.07396 -0.14920 13 1PX 0.24846 0.13259 0.05845 0.04253 0.07768 14 1PY -0.02900 -0.05462 -0.03362 0.00498 0.28641 15 1PZ -0.17325 -0.15580 -0.08027 -0.07024 -0.10238 16 7 H 1S 0.04807 -0.39975 -0.05168 -0.11428 -0.11313 17 8 C 1S 0.21316 -0.16635 0.40003 0.00787 -0.18637 18 1PX 0.23217 0.01928 -0.04699 0.01077 0.05196 19 1PY -0.03549 0.11595 0.14312 0.01557 -0.36958 20 1PZ -0.34115 -0.15150 0.14490 0.01096 0.00924 21 9 H 1S 0.20207 0.31422 -0.32134 0.00358 0.02326 22 10 H 1S -0.15007 -0.00175 -0.38523 0.00005 0.43424 23 11 C 1S -0.00713 0.08889 0.09884 -0.47070 0.02716 24 1PX 0.01923 -0.03850 -0.02197 0.13207 0.00484 25 1PY -0.00723 0.02377 -0.06882 -0.03073 0.03982 26 1PZ 0.00293 0.01451 -0.01963 -0.06248 -0.02941 27 12 H 1S 0.00310 -0.07151 -0.07820 0.40766 0.02302 28 13 H 1S 0.00470 -0.03583 -0.10369 0.25267 -0.01946 29 14 C 1S 0.00693 -0.08928 0.10004 0.47103 -0.02601 30 1PX -0.01916 0.03841 -0.02314 -0.13188 -0.00538 31 1PY -0.00760 0.02386 0.06737 -0.03181 0.04065 32 1PZ -0.00265 -0.01440 -0.01943 0.06195 0.02920 33 15 H 1S -0.00422 0.03630 -0.10372 -0.25340 0.01826 34 16 H 1S -0.00316 0.07181 -0.07877 -0.40761 -0.02402 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24444 0.24461 0.24929 1 1 C 1S 0.09326 0.00548 0.10224 0.31179 2 1PX 0.12702 -0.00759 -0.04605 -0.02378 3 1PY -0.14478 -0.02381 0.01271 0.08918 4 1PZ -0.22912 -0.00665 0.05823 0.17344 5 2 H 1S 0.17230 0.00759 -0.13015 -0.38423 6 3 H 1S -0.20178 -0.02853 -0.06020 -0.10448 7 4 C 1S -0.29724 0.01385 0.01736 0.06233 8 1PX -0.06990 -0.00799 0.03969 0.19806 9 1PY 0.24472 0.02263 -0.01658 -0.05054 10 1PZ 0.12917 0.01222 -0.03029 -0.26104 11 5 H 1S 0.39711 0.00762 -0.05312 -0.28310 12 6 C 1S -0.29900 -0.01128 0.01861 -0.06300 13 1PX -0.06634 0.01281 0.03746 -0.19797 14 1PY -0.24206 0.02491 0.01396 -0.05361 15 1PZ 0.12706 -0.01602 -0.02726 0.26098 16 7 H 1S 0.39543 -0.01464 -0.05047 0.28397 17 8 C 1S 0.09165 0.00792 0.10095 -0.31177 18 1PX 0.12634 0.00166 -0.04675 0.02354 19 1PY 0.14181 -0.02513 -0.01007 0.08998 20 1PZ -0.22808 0.01431 0.05629 -0.17390 21 9 H 1S 0.17158 -0.02455 -0.12700 0.38490 22 10 H 1S -0.19675 0.02031 -0.06270 0.10411 23 11 C 1S -0.04565 -0.13053 -0.35175 -0.06409 24 1PX 0.00372 -0.16056 0.06148 -0.01064 25 1PY 0.03386 0.01177 0.27323 0.01564 26 1PZ 0.00746 0.45341 0.01801 -0.00096 27 12 H 1S 0.04151 -0.24923 0.34871 0.05512 28 13 H 1S 0.04629 0.44981 0.34606 0.05619 29 14 C 1S -0.04562 0.08401 -0.36487 0.06540 30 1PX 0.00400 0.16735 0.04271 0.01033 31 1PY -0.03341 -0.02206 -0.27143 0.01676 32 1PZ 0.00765 -0.44686 0.07681 0.00073 33 15 H 1S 0.04618 -0.40097 0.40063 -0.05759 34 16 H 1S 0.04116 0.29183 0.31241 -0.05632 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12400 2 1PX -0.03110 0.98535 3 1PY -0.03064 -0.00354 1.08809 4 1PZ 0.03538 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0.86250 12 6 C 1S -0.01954 1.10057 13 1PX -0.00781 0.05262 1.00932 14 1PY 0.01993 0.02931 0.02706 0.99344 15 1PZ -0.01003 -0.03458 -0.00506 -0.02306 1.05074 16 7 H 1S -0.01509 0.56724 0.42412 0.38282 -0.56327 17 8 C 1S 0.03979 0.29854 -0.36571 0.23660 0.25148 18 1PX 0.05939 0.33570 0.19119 0.30786 0.62872 19 1PY -0.02630 -0.25409 0.34530 -0.06266 -0.12394 20 1PZ -0.01987 -0.27015 0.51794 -0.17754 0.07811 21 9 H 1S 0.00760 0.00166 0.02993 -0.00591 0.00067 22 10 H 1S -0.01274 -0.01342 0.01603 -0.00241 -0.00265 23 11 C 1S 0.00421 -0.00625 0.03923 0.00599 0.02952 24 1PX 0.02538 -0.01333 0.21627 0.02441 0.17324 25 1PY -0.00131 0.00006 -0.02818 -0.00581 -0.02381 26 1PZ 0.00863 -0.00549 0.08631 0.01156 0.06768 27 12 H 1S 0.00014 0.00203 -0.00862 -0.00216 -0.00719 28 13 H 1S 0.00668 0.00161 -0.00249 0.00097 -0.00104 29 14 C 1S 0.00347 -0.00181 0.02102 0.00441 0.02375 30 1PX 0.00326 -0.00224 -0.00778 0.00039 -0.01333 31 1PY 0.00009 -0.00069 0.02381 0.00612 0.02096 32 1PZ 0.00160 0.00572 0.00260 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-0.02485 -0.00048 -0.01259 21 22 23 24 25 21 9 H 1S 0.85075 22 10 H 1S -0.00634 0.86535 23 11 C 1S -0.00851 0.00907 1.11905 24 1PX -0.05407 -0.00553 -0.01079 1.02278 25 1PY 0.00709 0.01368 -0.05846 0.00959 1.02284 26 1PZ -0.01931 -0.00215 -0.00604 -0.03904 0.00794 27 12 H 1S 0.00588 -0.00197 0.55477 -0.38177 -0.40047 28 13 H 1S 0.00254 -0.00233 0.55445 0.14664 -0.39597 29 14 C 1S 0.00539 -0.00499 0.30560 0.07174 0.49464 30 1PX 0.02241 -0.00254 0.07618 0.66154 -0.04546 31 1PY -0.00123 0.00106 -0.49403 0.05809 -0.64636 32 1PZ 0.01253 -0.00023 0.03026 0.22519 -0.01904 33 15 H 1S 0.00101 0.00619 -0.00743 -0.01681 -0.01209 34 16 H 1S 0.00611 0.00681 -0.00970 -0.01901 -0.01507 26 27 28 29 30 26 1PZ 1.11575 27 12 H 1S 0.59524 0.86256 28 13 H 1S -0.69495 -0.01058 0.85613 29 14 C 1S 0.03031 -0.00973 -0.00746 1.11896 30 1PX 0.22475 -0.01903 -0.01689 -0.01143 1.02285 31 1PY 0.02127 0.01494 0.01197 0.05831 -0.00968 32 1PZ 0.19376 -0.01896 0.00266 -0.00609 -0.03900 33 15 H 1S 0.00264 0.07694 -0.02617 0.55442 0.14261 34 16 H 1S -0.01898 -0.02605 0.07693 0.55467 -0.38632 31 32 33 34 31 1PY 1.02269 32 1PZ -0.00835 1.11573 33 15 H 1S 0.39719 -0.69509 0.85612 34 16 H 1S 0.39668 0.59489 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12400 2 1PX 0.00000 0.98535 3 1PY 0.00000 0.00000 1.08809 4 1PZ 0.00000 0.00000 0.00000 1.07124 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00977 9 1PY 0.00000 0.00000 0.00000 0.99274 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05060 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00932 14 1PY 0.00000 0.00000 0.00000 0.99344 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86248 17 8 C 1S 0.00000 1.12392 18 1PX 0.00000 0.00000 0.98509 19 1PY 0.00000 0.00000 0.00000 1.08821 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07112 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85075 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11905 24 1PX 0.00000 0.00000 0.00000 1.02278 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02284 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11575 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85613 29 14 C 1S 0.00000 0.00000 0.00000 1.11896 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02269 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85612 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12400 2 1PX 0.98535 3 1PY 1.08809 4 1PZ 1.07124 5 2 H 1S 0.85079 6 3 H 1S 0.86533 7 4 C 1S 1.10057 8 1PX 1.00977 9 1PY 0.99274 10 1PZ 1.05060 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00932 14 1PY 0.99344 15 1PZ 1.05074 16 7 H 1S 0.86248 17 8 C 1S 1.12392 18 1PX 0.98509 19 1PY 1.08821 20 1PZ 1.07112 21 9 H 1S 0.85075 22 10 H 1S 0.86535 23 11 C 1S 1.11905 24 1PX 1.02278 25 1PY 1.02284 26 1PZ 1.11575 27 12 H 1S 0.86256 28 13 H 1S 0.85613 29 14 C 1S 1.11896 30 1PX 1.02285 31 1PY 1.02269 32 1PZ 1.11573 33 15 H 1S 0.85612 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268682 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 0.865330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153682 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154068 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 0.862480 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850750 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865352 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862562 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 0.856126 0.000000 0.000000 0.000000 14 C 0.000000 4.280230 0.000000 0.000000 15 H 0.000000 0.000000 0.856118 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268682 2 H 0.149206 3 H 0.134670 4 C -0.153682 5 H 0.137496 6 C -0.154068 7 H 0.137520 8 C -0.268340 9 H 0.149250 10 H 0.134648 11 C -0.280427 12 H 0.137438 13 H 0.143874 14 C -0.280230 15 H 0.143882 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015195 4 C -0.016186 6 C -0.016549 8 C 0.015558 11 C 0.000885 14 C 0.001097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0012 Z= 0.1472 Tot= 0.5522 N-N= 1.440455679562D+02 E-N=-2.461409723426D+02 KE=-2.102705271444D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952699 -0.971448 3 O -0.926205 -0.941254 4 O -0.805958 -0.818322 5 O -0.751865 -0.777573 6 O -0.656485 -0.680200 7 O -0.619265 -0.613091 8 O -0.588268 -0.586498 9 O -0.530497 -0.499588 10 O -0.512365 -0.489826 11 O -0.501729 -0.505131 12 O -0.462268 -0.453835 13 O -0.461067 -0.480563 14 O -0.440218 -0.447689 15 O -0.429246 -0.457703 16 O -0.327549 -0.360830 17 O -0.325345 -0.354763 18 V 0.017323 -0.260066 19 V 0.030650 -0.254572 20 V 0.098264 -0.218319 21 V 0.184938 -0.168029 22 V 0.193668 -0.188118 23 V 0.209698 -0.151764 24 V 0.210077 -0.237018 25 V 0.216292 -0.211602 26 V 0.218239 -0.178931 27 V 0.224920 -0.243644 28 V 0.229023 -0.244549 29 V 0.234941 -0.245849 30 V 0.238254 -0.189023 31 V 0.239730 -0.207088 32 V 0.244437 -0.201862 33 V 0.244608 -0.228477 34 V 0.249291 -0.209659 Total kinetic energy from orbitals=-2.102705271444D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RPM6|ZDO|C6H10|YW14115|17-Dec-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full||Title Card Required||0,1|C,-1.4348530397,-0.296088 9939,-0.8191043681|H,-0.979711882,-1.2033141188,-1.2041898926|H,-2.516 3694768,-0.3177876928,-0.8367546385|C,-0.7491960744,0.9005908728,-0.78 05825902|H,-1.2949580649,1.843422964,-0.7562847478|C,0.6430659441,0.92 63038693,-0.5519758654|H,1.1184675153,1.8881547376,-0.3618332519|C,1.3 473758563,-0.2446714285,-0.360743811|H,1.072024043,-1.1661275013,-0.86 39581796|H,2.3780969632,-0.2266035106,-0.0322284988|C,-1.010078479,-1. 0225293966,1.1226333646|H,-1.5159397452,-1.9485061978,0.8793781772|H,- 1.6546667158,-0.2629415666,1.5484644399|C,0.3531910607,-0.9959157194,1 .3460472347|H,0.798666477,-0.2151988837,1.9506645426|H,0.9444635181,-1 .9009203138,1.2836919448||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128 607|RMSD=4.605e-009|RMSF=3.811e-005|Dipole=-0.0135657,-0.1878274,0.108 3251|PG=C01 [X(C6H10)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 22:33:44 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=3,18=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\ex1\ts popfull.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4348530397,-0.2960889939,-0.8191043681 H,0,-0.979711882,-1.2033141188,-1.2041898926 H,0,-2.5163694768,-0.3177876928,-0.8367546385 C,0,-0.7491960744,0.9005908728,-0.7805825902 H,0,-1.2949580649,1.843422964,-0.7562847478 C,0,0.6430659441,0.9263038693,-0.5519758654 H,0,1.1184675153,1.8881547376,-0.3618332519 C,0,1.3473758563,-0.2446714285,-0.360743811 H,0,1.072024043,-1.1661275013,-0.8639581796 H,0,2.3780969632,-0.2266035106,-0.0322284988 C,0,-1.010078479,-1.0225293966,1.1226333646 H,0,-1.5159397452,-1.9485061978,0.8793781772 H,0,-1.6546667158,-0.2629415666,1.5484644399 C,0,0.3531910607,-0.9959157194,1.3460472347 H,0,0.798666477,-0.2151988837,1.9506645426 H,0,0.9444635181,-1.9009203138,1.2836919448 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) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.378 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2769 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) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.3758 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.3302 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3817 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) 113.3639 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7612 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 113.8019 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9731 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 85.648 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 90.3466 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 81.3826 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1442 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7058 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3445 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3469 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.7044 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.1487 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.7842 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.9431 calculate D2E/DX2 analytically ! ! A16 A(6,8,15) 90.3678 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3667 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 113.765 calculate D2E/DX2 analytically ! ! A19 A(10,8,15) 85.6651 calculate D2E/DX2 analytically ! ! A20 A(8,9,14) 64.947 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.1985 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 120.9126 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 120.6611 calculate D2E/DX2 analytically ! ! A24 A(2,12,11) 79.378 calculate D2E/DX2 analytically ! ! A25 A(1,13,11) 62.8648 calculate D2E/DX2 analytically ! ! A26 A(9,14,11) 98.6042 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 117.0731 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 73.4942 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 120.6546 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 120.8869 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 114.2003 calculate D2E/DX2 analytically ! ! A32 A(8,15,14) 62.8088 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -79.356 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 122.7059 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 16.3948 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.966 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -33.4812 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6788 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.2316 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) -84.4525 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,6) 85.1004 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) 13.8095 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) 127.4576 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) -111.4999 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,11) -49.8882 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,7) -169.8452 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,8) -0.0726 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) -0.1082 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 169.6644 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,9) 33.4504 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,10) -170.2741 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,15) -85.1089 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) -156.9608 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) -0.6852 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,15) 84.48 calculate D2E/DX2 analytically ! ! D24 D(6,8,9,14) -100.0991 calculate D2E/DX2 analytically ! ! D25 D(10,8,9,14) 101.9813 calculate D2E/DX2 analytically ! ! D26 D(15,8,9,14) 6.2264 calculate D2E/DX2 analytically ! ! D27 D(6,8,15,14) 111.5901 calculate D2E/DX2 analytically ! ! D28 D(9,8,15,14) -13.7452 calculate D2E/DX2 analytically ! ! D29 D(10,8,15,14) -127.4 calculate D2E/DX2 analytically ! ! D30 D(8,9,14,11) 116.8792 calculate D2E/DX2 analytically ! ! D31 D(8,9,14,15) -14.1513 calculate D2E/DX2 analytically ! ! D32 D(8,9,14,16) -123.3411 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,2) 112.6947 calculate D2E/DX2 analytically ! ! D34 D(14,11,12,2) -90.271 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,1) -89.6153 calculate D2E/DX2 analytically ! ! D36 D(14,11,13,1) 113.287 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) 75.7876 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -155.5477 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -0.0707 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) -128.6521 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 0.0125 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 155.4896 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,8) 6.5319 calculate D2E/DX2 analytically ! ! D44 D(11,14,15,8) -113.3525 calculate D2E/DX2 analytically ! ! D45 D(16,14,15,8) 89.634 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 -1.434853 -0.296089 -0.819104 2 1 0 -0.979712 -1.203314 -1.204190 3 1 0 -2.516369 -0.317788 -0.836755 4 6 0 -0.749196 0.900591 -0.780583 5 1 0 -1.294958 1.843423 -0.756285 6 6 0 0.643066 0.926304 -0.551976 7 1 0 1.118468 1.888155 -0.361833 8 6 0 1.347376 -0.244671 -0.360744 9 1 0 1.072024 -1.166128 -0.863958 10 1 0 2.378097 -0.226604 -0.032228 11 6 0 -1.010078 -1.022529 1.122633 12 1 0 -1.515940 -1.948506 0.879378 13 1 0 -1.654667 -0.262942 1.548464 14 6 0 0.353191 -0.995916 1.346047 15 1 0 0.798666 -0.215199 1.950665 16 1 0 0.944464 -1.900920 1.283692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085588 0.000000 3 H 1.081878 1.811210 0.000000 4 C 1.379729 2.158471 2.147208 0.000000 5 H 2.145001 3.095578 2.483778 1.089669 0.000000 6 C 2.425562 2.755733 3.407476 1.411140 2.153784 7 H 3.391086 3.830026 4.278291 2.153788 2.445857 8 C 2.820201 2.654380 3.893644 2.425594 3.390947 9 H 2.653943 2.080087 3.687409 2.755924 3.830351 10 H 3.893917 3.688135 4.960986 3.407428 4.277920 11 C 2.116245 2.334033 2.569976 2.718213 3.438775 12 H 2.371055 2.276864 2.570061 3.385368 4.135572 13 H 2.377982 2.986130 2.536693 2.756473 3.142933 14 C 2.893914 2.885022 3.668632 3.055249 3.898466 15 H 3.559041 3.753946 4.332400 3.331753 3.993590 16 H 3.557862 3.221593 4.356600 3.870165 4.816287 6 7 8 9 10 6 C 0.000000 7 H 1.089641 0.000000 8 C 1.379785 2.145075 0.000000 9 H 2.158612 3.095630 1.085414 0.000000 10 H 2.147013 2.483447 1.081959 1.811162 0.000000 11 C 3.055348 3.899542 2.891896 2.881374 3.667007 12 H 3.869704 4.816708 3.555212 3.216970 4.354251 13 H 3.332526 3.995839 3.557762 3.751049 4.331639 14 C 2.716882 3.438076 2.113269 2.330197 2.567436 15 H 2.755077 3.142295 2.375828 2.983470 2.535073 16 H 3.384334 4.134625 2.368474 2.273454 2.567156 11 12 13 14 15 11 C 0.000000 12 H 1.082821 0.000000 13 H 1.083420 1.818804 0.000000 14 C 1.381711 2.149153 2.147025 0.000000 15 H 2.146853 3.083733 2.486541 1.083296 0.000000 16 H 2.148894 2.493856 3.083595 1.082832 1.818726 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 0.388055 -1.408590 0.509389 2 1 0 0.070679 -1.040721 1.480186 3 1 0 0.279814 -2.479470 0.400025 4 6 0 1.264608 -0.698693 -0.285189 5 1 0 1.853507 -1.212338 -1.044627 6 6 0 1.256615 0.712424 -0.284496 7 1 0 1.841057 1.233486 -1.042282 8 6 0 0.371026 1.411560 0.509699 9 1 0 0.056040 1.039314 1.479411 10 1 0 0.251653 2.481436 0.401299 11 6 0 -1.453426 -0.698216 -0.254030 12 1 0 -1.978145 -1.256947 0.510817 13 1 0 -1.286643 -1.249969 -1.171392 14 6 0 -1.459943 0.683480 -0.254081 15 1 0 -1.298579 1.236544 -1.171475 16 1 0 -1.990997 1.236876 0.510287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001856 3.8651490 2.4552153 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 144.0455679562 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\ex1\ts popfull.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) = 0.112860742404 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=4.89D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-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=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.69D-07 Max=4.14D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=9.68D-08 Max=1.26D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.04D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.64D-09 Max=2.57D-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. ********************************************************************** 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 -- -1.05767 -0.95270 -0.92621 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58827 -0.53050 -0.51236 Alpha occ. eigenvalues -- -0.50173 -0.46227 -0.46107 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03065 0.09826 0.18494 0.19367 Alpha virt. eigenvalues -- 0.20970 0.21008 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23494 0.23825 0.23973 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24929 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95270 -0.92621 -0.80596 -0.75186 1 1 C 1S 0.34898 -0.09135 -0.47038 0.36891 -0.04059 2 1PX 0.04098 -0.11765 -0.05569 -0.05779 -0.16454 3 1PY 0.09871 -0.04051 0.01085 -0.08528 -0.02410 4 1PZ -0.05776 0.03572 0.05749 0.12088 0.05104 5 2 H 1S 0.16137 -0.00856 -0.17527 0.23631 0.03448 6 3 H 1S 0.12127 -0.01723 -0.22677 0.21661 0.00778 7 4 C 1S 0.42058 -0.30516 -0.28702 -0.26926 -0.18363 8 1PX -0.08950 -0.01505 0.08205 -0.14879 -0.01701 9 1PY 0.06809 -0.06873 0.20531 -0.20510 0.12071 10 1PZ 0.05900 -0.01192 -0.06462 0.17730 -0.00814 11 5 H 1S 0.13864 -0.12413 -0.13482 -0.18285 -0.11951 12 6 C 1S 0.42088 -0.30294 0.28865 -0.27003 0.18290 13 1PX -0.08893 -0.01659 -0.08424 -0.15120 0.01501 14 1PY -0.06893 0.07015 0.20396 0.20270 0.12164 15 1PZ 0.05896 -0.01131 0.06471 0.17727 0.00925 16 7 H 1S 0.13875 -0.12315 0.13555 -0.18329 0.11882 17 8 C 1S 0.34982 -0.08723 0.47078 0.36836 0.04199 18 1PX 0.04199 -0.11809 0.05639 -0.05936 0.16514 19 1PY -0.09820 0.03914 0.01147 0.08456 -0.02207 20 1PZ -0.05784 0.03521 -0.05757 0.12113 -0.05036 21 9 H 1S 0.16181 -0.00681 0.17522 0.23628 -0.03364 22 10 H 1S 0.12166 -0.01531 0.22686 0.21638 -0.00702 23 11 C 1S 0.27677 0.50561 -0.12176 -0.12879 0.40900 24 1PX 0.04554 -0.04560 -0.03291 0.05783 -0.03544 25 1PY 0.06325 0.14418 0.08421 -0.08242 -0.27863 26 1PZ 0.01252 -0.00514 -0.01079 0.06209 -0.00308 27 12 H 1S 0.11303 0.21029 -0.08027 -0.01962 0.28973 28 13 H 1S 0.11876 0.19622 -0.08304 -0.05980 0.27194 29 14 C 1S 0.27729 0.50672 0.11693 -0.12741 -0.40892 30 1PX 0.04630 -0.04405 0.03271 0.05704 0.03840 31 1PY -0.06246 -0.14386 0.08613 0.08393 -0.27821 32 1PZ 0.01261 -0.00504 0.01104 0.06226 0.00333 33 15 H 1S 0.11908 0.19697 0.08114 -0.05900 -0.27194 34 16 H 1S 0.11335 0.21107 0.07834 -0.01864 -0.28960 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58827 -0.53050 -0.51236 1 1 C 1S -0.23988 0.05993 -0.00891 -0.00431 0.02848 2 1PX 0.14915 0.01744 -0.08249 -0.24069 -0.01000 3 1PY 0.12034 -0.34589 -0.09940 -0.04945 -0.05123 4 1PZ -0.25275 -0.15567 0.15890 0.30672 0.14708 5 2 H 1S -0.24374 -0.14819 0.10477 0.23681 0.10434 6 3 H 1S -0.18764 0.26292 0.05796 0.03516 0.03533 7 4 C 1S 0.28059 0.00165 0.02475 -0.01984 -0.02004 8 1PX 0.07135 0.13199 0.20725 0.18483 0.14113 9 1PY -0.16594 -0.29654 0.03932 0.28719 -0.05447 10 1PZ -0.11746 -0.23184 -0.13200 -0.16005 -0.07184 11 5 H 1S 0.25952 0.24416 0.13791 0.04727 0.10279 12 6 C 1S -0.28055 0.00113 0.02535 -0.01993 -0.01953 13 1PX -0.06975 0.12866 0.20823 0.18818 0.13947 14 1PY -0.16728 0.29797 -0.03650 -0.28497 0.05607 15 1PZ 0.11727 -0.23120 -0.13233 -0.16027 -0.06991 16 7 H 1S -0.25970 0.24363 0.13874 0.04726 0.10177 17 8 C 1S 0.23975 0.06030 -0.00948 -0.00426 0.02907 18 1PX -0.15085 0.01364 -0.08373 -0.24178 -0.00995 19 1PY 0.11791 0.34659 0.09805 0.04665 0.04676 20 1PZ 0.25304 -0.15504 0.15882 0.30633 0.14857 21 9 H 1S 0.24405 -0.14795 0.10464 0.23673 0.10628 22 10 H 1S 0.18717 0.26338 0.05748 0.03526 0.03240 23 11 C 1S 0.14373 0.01058 -0.00313 -0.02065 0.02196 24 1PX -0.03138 -0.00516 -0.19996 0.11104 0.11327 25 1PY -0.09406 -0.09586 -0.04554 -0.19054 0.56185 26 1PZ -0.04903 -0.13625 0.42602 -0.22203 -0.03035 27 12 H 1S 0.07805 -0.02101 0.28197 -0.07453 -0.25558 28 13 H 1S 0.12440 0.11926 -0.24204 0.19895 -0.16980 29 14 C 1S -0.14406 0.01015 -0.00304 -0.02088 0.02213 30 1PX 0.03240 -0.00600 -0.20069 0.10930 0.11861 31 1PY -0.09342 0.09558 0.04372 0.19141 -0.56073 32 1PZ 0.05038 -0.13629 0.42620 -0.22164 -0.02945 33 15 H 1S -0.12517 0.11902 -0.24215 0.19852 -0.17028 34 16 H 1S -0.07751 -0.02129 0.28227 -0.07454 -0.25498 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46227 -0.46107 -0.44022 -0.42925 1 1 C 1S 0.05088 -0.00558 -0.05283 0.00564 -0.01049 2 1PX 0.08572 0.31552 -0.10389 0.07542 -0.10674 3 1PY 0.48489 0.04653 0.01223 -0.32949 0.05694 4 1PZ 0.11896 0.21662 0.30222 -0.03712 0.23646 5 2 H 1S 0.18727 0.08455 0.20363 -0.15815 0.18464 6 3 H 1S -0.34729 -0.08254 -0.05653 0.26962 -0.06305 7 4 C 1S 0.06364 0.02086 0.06619 0.04702 0.02022 8 1PX -0.14148 0.27812 0.26037 0.04063 0.14644 9 1PY 0.00263 -0.18248 -0.02975 0.38725 0.00574 10 1PZ 0.20196 0.28166 -0.19808 0.19798 -0.13825 11 5 H 1S -0.12656 0.04639 0.27437 -0.22191 0.16218 12 6 C 1S -0.06370 0.02516 -0.06486 0.04685 -0.02036 13 1PX 0.14436 0.29075 -0.24213 0.04405 -0.14788 14 1PY 0.00552 0.18697 -0.02095 -0.38702 0.00501 15 1PZ -0.20062 0.27065 0.21478 0.19878 0.13669 16 7 H 1S 0.12740 0.06262 -0.27060 -0.22297 -0.16156 17 8 C 1S -0.05065 -0.00839 0.05244 0.00588 0.01048 18 1PX -0.08930 0.30952 0.12390 0.07298 0.10577 19 1PY 0.48444 -0.04619 0.01066 0.33035 0.05720 20 1PZ -0.11621 0.23642 -0.28700 -0.03708 -0.23663 21 9 H 1S -0.18600 0.09813 -0.19723 -0.15856 -0.18427 22 10 H 1S 0.34737 -0.08733 0.05098 0.26976 0.06222 23 11 C 1S 0.02256 0.00997 -0.00075 0.00358 -0.00038 24 1PX -0.00062 -0.29853 -0.12877 -0.16861 0.15893 25 1PY -0.00103 -0.03559 0.00036 0.10793 0.00162 26 1PZ 0.04493 -0.19857 0.26383 -0.04988 -0.37552 27 12 H 1S 0.03398 0.01785 0.20612 -0.00938 -0.28241 28 13 H 1S -0.02507 0.09821 -0.19696 -0.03097 0.27933 29 14 C 1S -0.02216 0.01007 0.00145 0.00354 0.00035 30 1PX 0.00001 -0.30710 0.10947 -0.16834 -0.15872 31 1PY -0.00604 0.03264 0.00326 -0.10950 0.00032 32 1PZ -0.04605 -0.18088 -0.27533 -0.04900 0.37589 33 15 H 1S 0.02392 0.08522 0.20234 -0.03164 -0.27948 34 16 H 1S -0.03601 0.03184 -0.20438 -0.00840 0.28257 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03065 0.09826 1 1 C 1S -0.06017 -0.04070 -0.08136 0.01740 0.04918 2 1PX 0.47058 0.00551 0.48074 0.03473 -0.34781 3 1PY -0.16000 -0.02801 -0.14243 0.00517 0.09636 4 1PZ 0.26118 -0.05907 0.28342 0.02430 -0.17953 5 2 H 1S -0.01287 -0.09628 0.01144 0.07277 -0.01742 6 3 H 1S 0.04185 0.00615 0.00700 0.00187 0.02128 7 4 C 1S -0.00003 0.00649 -0.00419 -0.01685 0.05363 8 1PX 0.22842 0.32789 -0.22648 -0.34565 0.30371 9 1PY -0.03534 -0.01782 0.04607 0.00797 -0.00124 10 1PZ 0.27279 0.27959 -0.20669 -0.29433 0.29826 11 5 H 1S -0.05421 -0.00310 -0.03373 0.01078 -0.00118 12 6 C 1S 0.00099 0.00629 -0.00425 0.01669 -0.05365 13 1PX -0.18377 0.35364 -0.23116 0.34109 -0.30338 14 1PY -0.03480 0.02583 -0.04863 0.01061 -0.00440 15 1PZ -0.23462 0.31290 -0.21173 0.29107 -0.29918 16 7 H 1S 0.05295 -0.01023 -0.03340 -0.01117 0.00078 17 8 C 1S 0.05457 -0.04812 -0.08112 -0.01904 -0.04931 18 1PX -0.46315 0.06484 0.47847 -0.02579 0.34782 19 1PY -0.15951 0.04873 0.14699 0.00769 0.10015 20 1PZ -0.26729 -0.02585 0.28440 -0.01897 0.18070 21 9 H 1S 0.00028 -0.09761 0.01255 -0.07280 0.01716 22 10 H 1S -0.04061 0.01131 0.00713 -0.00183 -0.02135 23 11 C 1S 0.03025 0.07322 0.04597 -0.06955 -0.05829 24 1PX -0.18699 0.49096 0.21924 -0.48559 -0.34831 25 1PY -0.02988 -0.09595 -0.04171 0.06747 0.05453 26 1PZ -0.09718 0.19244 0.09283 -0.19633 -0.14632 27 12 H 1S 0.05243 0.00665 0.04796 0.04340 -0.00066 28 13 H 1S 0.07705 0.01876 0.04241 0.03169 0.00206 29 14 C 1S -0.02073 0.07670 0.04474 0.07066 0.05864 30 1PX 0.24754 0.46159 0.20883 0.48855 0.34852 31 1PY -0.01515 0.10353 0.04247 0.07308 0.05812 32 1PZ 0.12076 0.17887 0.08890 0.19816 0.14687 33 15 H 1S -0.07421 0.02816 0.04315 -0.03090 -0.00175 34 16 H 1S -0.05141 0.01353 0.04900 -0.04270 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19367 0.20970 0.21008 0.21629 1 1 C 1S 0.03942 -0.14398 -0.02849 -0.01914 0.14453 2 1PX 0.12859 -0.21984 -0.00080 -0.00885 0.10633 3 1PY 0.22617 -0.09080 0.00263 -0.03946 0.40411 4 1PZ -0.02660 0.31188 -0.00514 -0.01837 0.08146 5 2 H 1S -0.07529 -0.20585 0.01866 0.03873 -0.28684 6 3 H 1S 0.24663 0.04527 0.02678 -0.02721 0.29865 7 4 C 1S 0.14368 0.07187 -0.00684 0.02358 -0.24025 8 1PX 0.05360 -0.29620 0.00691 -0.00076 0.07029 9 1PY 0.56946 -0.06469 -0.03653 -0.01801 0.15169 10 1PZ -0.04683 0.29537 0.00611 0.00459 -0.06879 11 5 H 1S 0.11091 0.31070 -0.01406 -0.02096 0.16613 12 6 C 1S -0.14322 0.07242 0.00588 0.02400 -0.24391 13 1PX -0.06080 -0.29756 -0.00651 -0.00139 0.07426 14 1PY 0.56906 0.05976 -0.03736 0.01606 -0.14979 15 1PZ 0.04801 0.29468 -0.00640 0.00436 -0.07046 16 7 H 1S -0.11050 0.31080 0.01491 -0.02018 0.16637 17 8 C 1S -0.03974 -0.14409 0.02974 -0.01765 0.14612 18 1PX -0.13162 -0.22095 0.00109 -0.00928 0.11244 19 1PY 0.22549 0.08772 0.00128 0.03958 -0.40390 20 1PZ 0.02734 0.31165 0.00620 -0.01793 0.07836 21 9 H 1S 0.07505 -0.20582 -0.02063 0.03765 -0.28520 22 10 H 1S -0.24707 0.04581 -0.02626 -0.02868 0.29795 23 11 C 1S 0.01086 0.00312 0.20588 -0.01939 0.01623 24 1PX 0.00019 0.01135 0.06061 0.17358 0.00059 25 1PY 0.02354 -0.00187 0.62686 0.03848 -0.01581 26 1PZ 0.00053 -0.00454 0.03632 -0.39832 -0.04711 27 12 H 1S 0.00903 0.00531 0.15457 0.41634 0.02768 28 13 H 1S 0.00331 -0.00752 0.17598 -0.36126 -0.06263 29 14 C 1S -0.01082 0.00316 -0.20409 -0.03044 0.01620 30 1PX -0.00039 0.01146 -0.07575 0.17087 0.00006 31 1PY 0.02354 0.00191 0.62761 -0.00406 0.01662 32 1PZ -0.00047 -0.00451 -0.01559 -0.39997 -0.04726 33 15 H 1S -0.00327 -0.00749 -0.15732 -0.37006 -0.06311 34 16 H 1S -0.00915 0.00533 -0.17655 0.40834 0.02732 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23494 0.23825 1 1 C 1S -0.21404 0.16644 0.39930 -0.00899 0.18677 2 1PX -0.23214 -0.02004 -0.04489 -0.01080 -0.04993 3 1PY -0.04214 0.11584 -0.14205 0.01561 -0.36991 4 1PZ 0.34099 0.15141 0.14450 -0.01116 -0.00635 5 2 H 1S -0.19996 -0.31414 -0.32097 -0.00270 -0.02613 6 3 H 1S 0.14705 0.00188 -0.38347 0.00087 -0.43423 7 4 C 1S 0.35364 -0.34009 -0.00713 -0.07364 0.15322 8 1PX -0.24869 -0.13158 0.05824 -0.04266 -0.07988 9 1PY -0.03319 -0.05602 0.03288 0.00414 0.28238 10 1PZ 0.17405 0.15588 -0.08065 0.07041 0.10107 11 5 H 1S -0.04931 0.39994 -0.05159 0.11408 0.10789 12 6 C 1S -0.35165 0.33974 -0.00565 0.07396 -0.14920 13 1PX 0.24846 0.13259 0.05845 0.04253 0.07768 14 1PY -0.02900 -0.05462 -0.03362 0.00498 0.28641 15 1PZ -0.17325 -0.15580 -0.08027 -0.07024 -0.10238 16 7 H 1S 0.04807 -0.39975 -0.05168 -0.11428 -0.11313 17 8 C 1S 0.21316 -0.16635 0.40003 0.00787 -0.18637 18 1PX 0.23217 0.01928 -0.04699 0.01077 0.05196 19 1PY -0.03549 0.11595 0.14312 0.01557 -0.36958 20 1PZ -0.34115 -0.15150 0.14490 0.01096 0.00924 21 9 H 1S 0.20207 0.31422 -0.32134 0.00358 0.02326 22 10 H 1S -0.15007 -0.00175 -0.38523 0.00005 0.43424 23 11 C 1S -0.00713 0.08889 0.09884 -0.47070 0.02716 24 1PX 0.01923 -0.03850 -0.02197 0.13207 0.00484 25 1PY -0.00723 0.02377 -0.06882 -0.03073 0.03982 26 1PZ 0.00293 0.01451 -0.01963 -0.06248 -0.02941 27 12 H 1S 0.00310 -0.07151 -0.07820 0.40766 0.02302 28 13 H 1S 0.00470 -0.03583 -0.10369 0.25267 -0.01946 29 14 C 1S 0.00693 -0.08928 0.10004 0.47103 -0.02601 30 1PX -0.01916 0.03841 -0.02314 -0.13188 -0.00538 31 1PY -0.00760 0.02386 0.06737 -0.03181 0.04065 32 1PZ -0.00265 -0.01440 -0.01943 0.06195 0.02920 33 15 H 1S -0.00422 0.03630 -0.10372 -0.25340 0.01826 34 16 H 1S -0.00316 0.07181 -0.07877 -0.40761 -0.02402 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24444 0.24461 0.24929 1 1 C 1S 0.09326 0.00548 0.10224 0.31179 2 1PX 0.12702 -0.00759 -0.04605 -0.02378 3 1PY -0.14478 -0.02381 0.01271 0.08918 4 1PZ -0.22912 -0.00665 0.05823 0.17344 5 2 H 1S 0.17230 0.00759 -0.13015 -0.38423 6 3 H 1S -0.20178 -0.02853 -0.06020 -0.10448 7 4 C 1S -0.29724 0.01385 0.01736 0.06233 8 1PX -0.06990 -0.00799 0.03969 0.19806 9 1PY 0.24472 0.02263 -0.01658 -0.05054 10 1PZ 0.12917 0.01222 -0.03029 -0.26104 11 5 H 1S 0.39711 0.00762 -0.05312 -0.28310 12 6 C 1S -0.29900 -0.01128 0.01861 -0.06300 13 1PX -0.06634 0.01281 0.03746 -0.19797 14 1PY -0.24206 0.02491 0.01396 -0.05361 15 1PZ 0.12706 -0.01602 -0.02726 0.26098 16 7 H 1S 0.39543 -0.01464 -0.05047 0.28397 17 8 C 1S 0.09165 0.00792 0.10095 -0.31177 18 1PX 0.12634 0.00166 -0.04675 0.02354 19 1PY 0.14181 -0.02513 -0.01007 0.08998 20 1PZ -0.22808 0.01431 0.05629 -0.17390 21 9 H 1S 0.17158 -0.02455 -0.12700 0.38490 22 10 H 1S -0.19675 0.02031 -0.06270 0.10411 23 11 C 1S -0.04565 -0.13053 -0.35174 -0.06409 24 1PX 0.00372 -0.16056 0.06148 -0.01064 25 1PY 0.03386 0.01177 0.27323 0.01564 26 1PZ 0.00746 0.45341 0.01801 -0.00096 27 12 H 1S 0.04151 -0.24923 0.34871 0.05512 28 13 H 1S 0.04629 0.44981 0.34606 0.05619 29 14 C 1S -0.04562 0.08401 -0.36487 0.06540 30 1PX 0.00400 0.16735 0.04271 0.01033 31 1PY -0.03341 -0.02206 -0.27143 0.01676 32 1PZ 0.00765 -0.44686 0.07681 0.00073 33 15 H 1S 0.04618 -0.40097 0.40063 -0.05759 34 16 H 1S 0.04116 0.29183 0.31241 -0.05632 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12400 2 1PX -0.03110 0.98535 3 1PY -0.03064 -0.00354 1.08809 4 1PZ 0.03538 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0.86250 12 6 C 1S -0.01954 1.10057 13 1PX -0.00781 0.05262 1.00932 14 1PY 0.01993 0.02931 0.02706 0.99344 15 1PZ -0.01003 -0.03458 -0.00506 -0.02306 1.05074 16 7 H 1S -0.01509 0.56724 0.42412 0.38282 -0.56327 17 8 C 1S 0.03979 0.29854 -0.36571 0.23660 0.25148 18 1PX 0.05939 0.33570 0.19119 0.30786 0.62872 19 1PY -0.02630 -0.25409 0.34530 -0.06266 -0.12394 20 1PZ -0.01987 -0.27015 0.51794 -0.17754 0.07811 21 9 H 1S 0.00760 0.00166 0.02993 -0.00591 0.00067 22 10 H 1S -0.01274 -0.01342 0.01603 -0.00241 -0.00265 23 11 C 1S 0.00421 -0.00625 0.03923 0.00599 0.02952 24 1PX 0.02538 -0.01333 0.21627 0.02441 0.17324 25 1PY -0.00131 0.00006 -0.02818 -0.00581 -0.02381 26 1PZ 0.00863 -0.00549 0.08631 0.01156 0.06768 27 12 H 1S 0.00014 0.00203 -0.00862 -0.00216 -0.00719 28 13 H 1S 0.00668 0.00161 -0.00249 0.00097 -0.00104 29 14 C 1S 0.00347 -0.00181 0.02102 0.00441 0.02375 30 1PX 0.00326 -0.00224 -0.00778 0.00039 -0.01333 31 1PY 0.00009 -0.00069 0.02381 0.00612 0.02096 32 1PZ 0.00160 0.00572 0.00260 0.00786 0.00320 33 15 H 1S 0.00310 0.00071 0.02829 0.00445 0.02092 34 16 H 1S 0.00249 0.00804 0.03154 0.00814 0.03365 16 17 18 19 20 16 7 H 1S 0.86248 17 8 C 1S -0.01271 1.12392 18 1PX -0.01422 -0.03127 0.98509 19 1PY 0.00694 0.03032 0.00237 1.08821 20 1PZ 0.02012 0.03549 -0.02418 -0.04805 1.07112 21 9 H 1S 0.07757 0.55219 -0.24593 -0.30823 0.70720 22 10 H 1S -0.01992 0.55280 -0.07704 0.80644 -0.10522 23 11 C 1S 0.00345 -0.00429 -0.00866 0.00407 -0.01259 24 1PX 0.00331 -0.03253 0.00846 0.00736 -0.01844 25 1PY -0.00005 0.00077 0.02244 0.01033 0.01448 26 1PZ 0.00160 -0.01404 0.00306 0.00285 -0.00986 27 12 H 1S 0.00245 0.00895 -0.03417 -0.01431 -0.02078 28 13 H 1S 0.00307 0.00883 -0.03329 -0.01359 -0.01844 29 14 C 1S 0.00421 0.01379 -0.10893 -0.04893 -0.06699 30 1PX 0.02523 0.13462 -0.39822 -0.15107 -0.22219 31 1PY 0.00154 0.02014 -0.08770 -0.01850 -0.05115 32 1PZ 0.00859 0.04815 -0.17360 -0.05892 -0.09459 33 15 H 1S 0.00670 0.00671 -0.01396 -0.00282 -0.01087 34 16 H 1S 0.00013 -0.00050 -0.02485 -0.00048 -0.01259 21 22 23 24 25 21 9 H 1S 0.85075 22 10 H 1S -0.00634 0.86535 23 11 C 1S -0.00851 0.00907 1.11905 24 1PX -0.05407 -0.00553 -0.01079 1.02278 25 1PY 0.00709 0.01368 -0.05846 0.00959 1.02284 26 1PZ -0.01931 -0.00215 -0.00604 -0.03904 0.00794 27 12 H 1S 0.00588 -0.00197 0.55477 -0.38177 -0.40047 28 13 H 1S 0.00254 -0.00233 0.55445 0.14664 -0.39597 29 14 C 1S 0.00539 -0.00499 0.30560 0.07174 0.49464 30 1PX 0.02241 -0.00254 0.07618 0.66154 -0.04546 31 1PY -0.00123 0.00106 -0.49403 0.05809 -0.64636 32 1PZ 0.01253 -0.00023 0.03026 0.22519 -0.01904 33 15 H 1S 0.00101 0.00619 -0.00743 -0.01681 -0.01209 34 16 H 1S 0.00611 0.00681 -0.00970 -0.01901 -0.01507 26 27 28 29 30 26 1PZ 1.11575 27 12 H 1S 0.59524 0.86256 28 13 H 1S -0.69495 -0.01058 0.85613 29 14 C 1S 0.03031 -0.00973 -0.00746 1.11896 30 1PX 0.22475 -0.01903 -0.01689 -0.01143 1.02285 31 1PY 0.02127 0.01494 0.01197 0.05831 -0.00968 32 1PZ 0.19376 -0.01896 0.00266 -0.00609 -0.03900 33 15 H 1S 0.00264 0.07694 -0.02617 0.55442 0.14261 34 16 H 1S -0.01898 -0.02605 0.07693 0.55467 -0.38632 31 32 33 34 31 1PY 1.02269 32 1PZ -0.00835 1.11573 33 15 H 1S 0.39719 -0.69509 0.85612 34 16 H 1S 0.39668 0.59489 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12400 2 1PX 0.00000 0.98535 3 1PY 0.00000 0.00000 1.08809 4 1PZ 0.00000 0.00000 0.00000 1.07124 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00977 9 1PY 0.00000 0.00000 0.00000 0.99274 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05060 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00932 14 1PY 0.00000 0.00000 0.00000 0.99344 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86248 17 8 C 1S 0.00000 1.12392 18 1PX 0.00000 0.00000 0.98509 19 1PY 0.00000 0.00000 0.00000 1.08821 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07112 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85075 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11905 24 1PX 0.00000 0.00000 0.00000 1.02278 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02284 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11575 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85613 29 14 C 1S 0.00000 0.00000 0.00000 1.11896 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02269 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85612 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12400 2 1PX 0.98535 3 1PY 1.08809 4 1PZ 1.07124 5 2 H 1S 0.85079 6 3 H 1S 0.86533 7 4 C 1S 1.10057 8 1PX 1.00977 9 1PY 0.99274 10 1PZ 1.05060 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00932 14 1PY 0.99344 15 1PZ 1.05074 16 7 H 1S 0.86248 17 8 C 1S 1.12392 18 1PX 0.98509 19 1PY 1.08821 20 1PZ 1.07112 21 9 H 1S 0.85075 22 10 H 1S 0.86535 23 11 C 1S 1.11905 24 1PX 1.02278 25 1PY 1.02284 26 1PZ 1.11575 27 12 H 1S 0.86256 28 13 H 1S 0.85613 29 14 C 1S 1.11896 30 1PX 1.02285 31 1PY 1.02269 32 1PZ 1.11573 33 15 H 1S 0.85612 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268682 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 0.865330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153682 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154068 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 0.862480 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850750 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865352 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862562 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 0.856126 0.000000 0.000000 0.000000 14 C 0.000000 4.280230 0.000000 0.000000 15 H 0.000000 0.000000 0.856118 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268682 2 H 0.149206 3 H 0.134670 4 C -0.153682 5 H 0.137496 6 C -0.154068 7 H 0.137520 8 C -0.268340 9 H 0.149250 10 H 0.134648 11 C -0.280427 12 H 0.137438 13 H 0.143874 14 C -0.280230 15 H 0.143882 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015195 4 C -0.016186 6 C -0.016549 8 C 0.015558 11 C 0.000885 14 C 0.001097 APT charges: 1 1 C -0.220287 2 H 0.122285 3 H 0.154875 4 C -0.193807 5 H 0.154211 6 C -0.194749 7 H 0.154412 8 C -0.219641 9 H 0.122219 10 H 0.154997 11 C -0.303683 12 H 0.150684 13 H 0.135710 14 C -0.303737 15 H 0.135723 16 H 0.150711 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056874 4 C -0.039596 6 C -0.040337 8 C 0.057575 11 C -0.017289 14 C -0.017302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0012 Z= 0.1472 Tot= 0.5522 N-N= 1.440455679562D+02 E-N=-2.461409723397D+02 KE=-2.102705271544D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952699 -0.971448 3 O -0.926205 -0.941254 4 O -0.805958 -0.818322 5 O -0.751865 -0.777573 6 O -0.656485 -0.680200 7 O -0.619265 -0.613091 8 O -0.588268 -0.586498 9 O -0.530497 -0.499588 10 O -0.512365 -0.489826 11 O -0.501729 -0.505131 12 O -0.462268 -0.453835 13 O -0.461067 -0.480563 14 O -0.440218 -0.447689 15 O -0.429246 -0.457703 16 O -0.327549 -0.360830 17 O -0.325345 -0.354763 18 V 0.017323 -0.260066 19 V 0.030650 -0.254572 20 V 0.098264 -0.218319 21 V 0.184938 -0.168029 22 V 0.193668 -0.188118 23 V 0.209698 -0.151764 24 V 0.210077 -0.237018 25 V 0.216292 -0.211602 26 V 0.218239 -0.178931 27 V 0.224920 -0.243644 28 V 0.229023 -0.244549 29 V 0.234941 -0.245849 30 V 0.238254 -0.189023 31 V 0.239730 -0.207088 32 V 0.244437 -0.201862 33 V 0.244608 -0.228477 34 V 0.249291 -0.209659 Total kinetic energy from orbitals=-2.102705271544D+01 Exact polarizability: 62.777 -0.019 67.150 -6.722 -0.044 33.542 Approx polarizability: 52.496 -0.022 60.144 -7.650 -0.048 24.957 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 --- -948.4418 -5.4068 -1.2984 -0.1424 -0.0055 2.2217 Low frequencies --- 4.1405 145.0733 200.5973 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5111912 4.8999166 3.6341191 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 -- -948.4418 145.0720 200.5973 Red. masses -- 6.8286 2.0461 4.7222 Frc consts -- 3.6191 0.0254 0.1120 IR Inten -- 15.6686 0.5772 2.1991 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 -0.14 0.11 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 0.11 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 -0.23 -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 -0.08 -0.17 0.10 0.12 -0.02 -0.02 -0.11 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.25 -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 0.03 -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 0.01 0.21 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.18 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 -- 272.2462 355.0888 406.8790 Red. masses -- 2.6567 2.7476 2.0307 Frc consts -- 0.1160 0.2041 0.1981 IR Inten -- 0.4106 0.6377 1.2481 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 -0.10 0.10 0.38 -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 -0.01 -0.22 0.01 0.05 0.01 0.06 9 1 0.13 -0.22 0.14 -0.01 -0.47 -0.07 0.28 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.05 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 -- 467.4225 592.4004 662.0318 Red. masses -- 3.6286 2.3561 1.0869 Frc consts -- 0.4671 0.4872 0.2807 IR Inten -- 3.5567 3.2232 5.9737 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 -0.09 -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 -0.13 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 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 0.03 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.06 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.28 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 10 11 12 A A A Frequencies -- 712.8999 796.7496 863.1876 Red. masses -- 1.1619 1.2236 1.0314 Frc consts -- 0.3479 0.4576 0.4528 IR Inten -- 23.7956 0.0057 9.0618 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 -0.01 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 -0.03 -0.25 -0.05 0.01 -0.07 -0.03 0.00 -0.03 8 6 0.01 -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 -0.31 -0.10 -0.30 -0.41 -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 0.05 -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 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9716 924.2478 927.1134 Red. masses -- 1.2698 1.1338 1.0662 Frc consts -- 0.6033 0.5706 0.5400 IR Inten -- 8.9088 26.7400 0.8712 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 -0.02 0.02 -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 0.20 -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 -0.33 -0.03 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.06 -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 -0.05 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 0.44 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.03 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.03 0.14 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 16 17 18 A A A Frequencies -- 954.6625 973.5432 1035.6003 Red. masses -- 1.3241 1.4213 1.1323 Frc consts -- 0.7110 0.7937 0.7155 IR Inten -- 5.4495 2.0687 0.7763 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 0.19 0.00 0.07 0.39 -0.01 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 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 -0.04 -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 -- 1047.8154 1092.1579 1092.8695 Red. masses -- 1.4817 1.2386 1.3023 Frc consts -- 0.9585 0.8704 0.9164 IR Inten -- 10.1462 86.5603 27.0171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 0.08 -0.03 0.06 0.02 -0.02 0.01 2 1 -0.15 -0.31 0.10 -0.44 0.11 -0.17 -0.12 0.09 -0.07 3 1 0.39 0.05 -0.28 -0.37 0.05 -0.18 -0.15 0.01 -0.01 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 0.02 0.01 5 1 0.04 -0.20 0.06 0.00 -0.01 -0.01 0.00 0.10 -0.03 6 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 0.01 0.01 0.02 7 1 -0.04 -0.20 -0.06 0.00 0.09 0.02 0.00 0.04 0.03 8 6 -0.01 0.10 -0.04 0.02 0.00 0.03 -0.08 -0.04 -0.06 9 1 0.15 -0.31 -0.10 -0.14 0.02 -0.03 0.44 0.15 0.19 10 1 -0.39 0.05 0.28 -0.08 -0.02 -0.09 0.40 0.05 0.16 11 6 0.03 0.00 0.01 0.08 -0.01 0.03 0.05 -0.01 0.01 12 1 -0.13 0.01 -0.08 -0.39 0.11 -0.20 -0.08 0.04 -0.04 13 1 -0.20 0.04 -0.06 -0.48 0.08 -0.13 -0.12 -0.03 -0.01 14 6 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.10 -0.01 -0.03 15 1 0.20 0.04 0.06 -0.16 -0.07 -0.06 0.48 0.05 0.11 16 1 0.13 0.02 0.08 -0.15 -0.02 -0.08 0.38 0.12 0.19 22 23 24 A A A Frequencies -- 1132.4415 1176.4196 1247.8078 Red. masses -- 1.4926 1.2989 1.1550 Frc consts -- 1.1278 1.0591 1.0596 IR Inten -- 0.3252 3.2361 0.8780 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 0.21 -0.60 -0.13 -0.26 0.55 0.22 8 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.01 -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 -- 1298.0323 1306.1629 1324.1952 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1550 1.0481 1.1492 IR Inten -- 4.1983 0.3226 23.8862 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 -0.01 0.01 0.01 -0.02 0.01 3 1 0.16 0.02 -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 -0.19 0.29 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 0.17 -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 0.00 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.22 0.08 -0.39 -0.29 13 1 -0.02 -0.01 0.00 0.10 0.43 -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 -0.40 -0.25 16 1 -0.03 0.00 -0.03 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.1998 1388.6999 1444.0621 Red. masses -- 1.1035 2.1706 3.9017 Frc consts -- 1.1470 2.4663 4.7938 IR Inten -- 9.6706 15.5462 1.3759 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 0.14 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 0.07 -0.05 -0.22 0.04 5 1 0.05 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 0.43 0.09 -0.01 0.32 0.01 0.25 0.08 0.10 10 1 -0.26 -0.01 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 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 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 -- 1605.9198 1609.7363 2704.5901 Red. masses -- 8.9493 7.0486 1.0872 Frc consts -- 13.5984 10.7613 4.6855 IR Inten -- 1.5978 0.1668 0.7061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.09 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 0.02 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 0.04 0.04 -0.13 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 0.28 -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 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7922 2711.8354 2735.7074 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7094 4.7172 4.8805 IR Inten -- 26.3296 10.1427 87.0264 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 -0.19 0.17 0.55 -0.16 0.15 0.46 -0.01 0.01 0.03 3 1 0.05 0.37 0.01 0.05 0.35 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 -0.12 0.10 -0.09 -0.13 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 0.08 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 0.01 0.00 9 1 -0.17 -0.16 0.50 0.17 0.17 -0.51 -0.01 -0.01 0.03 10 1 0.05 -0.34 0.01 -0.06 0.39 -0.02 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 0.02 0.03 -0.03 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.01 -0.01 -0.02 0.07 0.10 -0.07 0.27 0.39 14 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.00 -0.06 15 1 0.01 0.02 -0.03 0.01 0.06 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.04 -0.05 0.06 -0.07 -0.08 -0.25 0.29 0.35 37 38 39 A A A Frequencies -- 2752.1080 2758.3952 2762.6270 Red. masses -- 1.0730 1.0528 1.0517 Frc consts -- 4.7883 4.7195 4.7292 IR Inten -- 66.0755 90.6614 27.6344 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 0.11 -0.13 -0.33 3 1 0.02 0.16 0.01 0.03 0.29 0.03 0.05 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 0.04 -0.03 -0.04 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 -0.46 -0.16 -0.14 0.20 0.00 0.00 0.00 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 0.03 -0.07 -0.10 -0.13 0.31 10 1 -0.02 0.16 -0.01 0.04 -0.27 0.03 -0.06 0.49 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.02 0.02 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.17 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.22 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 0.06 0.21 -0.35 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.19 0.27 0.11 -0.11 -0.16 40 41 42 A A A Frequencies -- 2763.7756 2771.7000 2774.1032 Red. masses -- 1.0707 1.0499 1.0525 Frc consts -- 4.8185 4.7524 4.7721 IR Inten -- 117.7749 25.1273 141.3291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 -0.06 0.06 0.18 0.10 -0.12 -0.30 0.06 -0.07 -0.18 3 1 -0.01 -0.07 -0.01 0.06 0.52 0.05 0.03 0.25 0.03 4 6 0.03 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 -0.03 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 -0.30 0.43 -0.04 -0.03 0.05 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.02 -0.01 9 1 -0.07 -0.08 0.22 0.09 0.12 -0.29 -0.06 -0.08 0.20 10 1 -0.01 0.12 -0.02 0.06 -0.50 0.05 -0.03 0.28 -0.03 11 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.10 0.13 0.13 -0.19 0.20 0.22 -0.30 13 1 -0.03 0.09 0.15 -0.04 0.12 0.21 -0.07 0.22 0.36 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 0.17 -0.03 -0.11 0.19 0.07 0.23 -0.38 16 1 0.08 -0.08 -0.11 0.12 -0.12 -0.17 -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 -- 410.15115 466.92668 735.06434 X 0.99964 -0.00216 -0.02686 Y 0.00215 1.00000 -0.00017 Z 0.02686 0.00011 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21118 0.18550 0.11783 Rotational constants (GHZ): 4.40019 3.86515 2.45522 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.0 (Joules/Mol) 81.09370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.61 391.70 510.89 585.41 (Kelvin) 672.52 852.33 952.51 1025.70 1146.34 1241.93 1291.98 1329.78 1333.91 1373.54 1400.71 1490.00 1507.57 1571.37 1572.39 1629.33 1692.60 1795.31 1867.58 1879.27 1905.22 1910.98 1998.03 2077.68 2310.56 2316.05 3891.30 3897.34 3901.72 3936.07 3959.66 3968.71 3974.80 3976.45 3987.85 3991.31 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= 0.099767 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 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 26.446 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 1.582 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 0.129026D-45 -45.889322 -105.664069 Total V=0 0.357027D+14 13.552701 31.206248 Vib (Bot) 0.328682D-58 -58.483225 -134.662601 Vib (Bot) 1 0.139967D+01 0.146026 0.336236 Vib (Bot) 2 0.993781D+00 -0.002709 -0.006238 Vib (Bot) 3 0.709062D+00 -0.149316 -0.343812 Vib (Bot) 4 0.517863D+00 -0.285785 -0.658045 Vib (Bot) 5 0.435841D+00 -0.360672 -0.830478 Vib (Bot) 6 0.361643D+00 -0.441720 -1.017098 Vib (Bot) 7 0.254027D+00 -0.595120 -1.370315 Vib (V=0) 0.909491D+01 0.958799 2.207715 Vib (V=0) 1 0.198630D+01 0.298044 0.686271 Vib (V=0) 2 0.161248D+01 0.207493 0.477770 Vib (V=0) 3 0.136762D+01 0.135966 0.313074 Vib (V=0) 4 0.121985D+01 0.086306 0.198727 Vib (V=0) 5 0.116329D+01 0.065689 0.151254 Vib (V=0) 6 0.111708D+01 0.048084 0.110717 Vib (V=0) 7 0.106083D+01 0.025646 0.059051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134309D+06 5.128105 11.807899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001744 -0.000005758 -0.000011560 2 1 -0.000007258 0.000008615 0.000059232 3 1 -0.000003276 0.000007843 0.000003966 4 6 -0.000023865 -0.000071509 0.000054192 5 1 0.000004818 0.000001022 -0.000012052 6 6 -0.000029697 0.000004367 -0.000041525 7 1 -0.000000080 -0.000002043 0.000025378 8 6 0.000079467 0.000045983 0.000013985 9 1 0.000006306 -0.000040096 -0.000130388 10 1 0.000013571 -0.000000059 -0.000018007 11 6 -0.000062531 0.000054456 -0.000004932 12 1 0.000021758 0.000043634 -0.000030759 13 1 0.000041419 -0.000031657 -0.000041884 14 6 -0.000045085 -0.000020940 0.000071913 15 1 -0.000006217 0.000015660 0.000056071 16 1 0.000008923 -0.000009517 0.000006368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130388 RMS 0.000038110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095877 RMS 0.000020045 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 --- -0.12493 0.00267 0.00691 0.00935 0.01018 Eigenvalues --- 0.01285 0.01432 0.01576 0.01664 0.01702 Eigenvalues --- 0.02175 0.02340 0.02641 0.02740 0.03328 Eigenvalues --- 0.03743 0.04467 0.04744 0.05085 0.05718 Eigenvalues --- 0.06552 0.06621 0.07657 0.09562 0.10155 Eigenvalues --- 0.10761 0.10967 0.13649 0.21017 0.22407 Eigenvalues --- 0.22951 0.25036 0.26148 0.26565 0.26981 Eigenvalues --- 0.27565 0.27807 0.27892 0.39858 0.56102 Eigenvalues --- 0.56834 0.64943 Eigenvectors required to have negative eigenvalues: R4 R12 D38 R13 D33 1 0.29531 0.26354 -0.24548 0.24020 -0.22316 A20 A18 A27 A32 A3 1 0.20499 -0.20422 -0.19714 0.19433 -0.18722 Angle between quadratic step and forces= 45.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089187 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05146 -0.00003 0.00000 -0.00006 -0.00006 2.05141 R2 2.04445 0.00000 0.00000 0.00008 0.00008 2.04453 R3 2.60731 -0.00005 0.00000 0.00007 0.00007 2.60738 R4 4.49373 -0.00003 0.00000 -0.00127 -0.00127 4.49246 R5 4.30265 -0.00005 0.00000 -0.00279 -0.00279 4.29986 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66667 0.00001 0.00000 -0.00006 -0.00006 2.66661 R8 2.05912 0.00000 0.00000 0.00005 0.00005 2.05918 R9 2.60741 0.00000 0.00000 -0.00004 -0.00004 2.60738 R10 2.05114 0.00006 0.00000 0.00027 0.00027 2.05141 R11 2.04461 0.00001 0.00000 -0.00007 -0.00007 2.04454 R12 4.48966 0.00005 0.00000 0.00279 0.00279 4.49246 R13 4.40343 0.00010 0.00000 0.00494 0.00494 4.40837 R14 2.04624 -0.00003 0.00000 -0.00005 -0.00005 2.04619 R15 2.04737 -0.00005 0.00000 -0.00017 -0.00017 2.04720 R16 2.61106 0.00002 0.00000 0.00009 0.00009 2.61114 R17 2.04713 0.00002 0.00000 0.00007 0.00007 2.04720 R18 2.04626 0.00001 0.00000 -0.00007 -0.00007 2.04619 A1 1.97857 0.00001 0.00000 0.00004 0.00004 1.97862 A2 2.12513 0.00001 0.00000 0.00007 0.00007 2.12521 A3 1.98622 0.00001 0.00000 0.00030 0.00030 1.98652 A4 2.11138 -0.00001 0.00000 -0.00025 -0.00025 2.11113 A5 1.49484 0.00000 0.00000 0.00037 0.00037 1.49521 A6 1.57685 -0.00003 0.00000 -0.00034 -0.00034 1.57650 A7 1.42039 -0.00002 0.00000 -0.00045 -0.00045 1.41995 A8 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A9 2.10671 0.00003 0.00000 0.00013 0.00013 2.10684 A10 2.06550 -0.00002 0.00000 -0.00005 -0.00005 2.06545 A11 2.06554 0.00000 0.00000 -0.00009 -0.00009 2.06545 A12 2.10669 0.00000 0.00000 0.00015 0.00015 2.10684 A13 2.09699 -0.00001 0.00000 -0.00013 -0.00014 2.09686 A14 2.12554 -0.00003 0.00000 -0.00033 -0.00033 2.12521 A15 2.11085 0.00002 0.00000 0.00027 0.00027 2.11113 A16 1.57722 -0.00002 0.00000 -0.00071 -0.00071 1.57651 A17 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A18 1.98557 0.00001 0.00000 0.00094 0.00094 1.98652 A19 1.49514 0.00002 0.00000 0.00007 0.00007 1.49520 A20 1.13354 -0.00002 0.00000 -0.00080 -0.00080 1.13274 A21 1.99314 0.00000 0.00000 0.00011 0.00011 1.99325 A22 2.11032 -0.00001 0.00000 -0.00019 -0.00019 2.11013 A23 2.10593 0.00000 0.00000 -0.00019 -0.00019 2.10574 A24 1.38541 0.00001 0.00000 0.00010 0.00010 1.38551 A25 1.09720 -0.00001 0.00000 -0.00084 -0.00084 1.09636 A26 1.72097 0.00001 0.00000 0.00016 0.00016 1.72113 A27 2.04331 0.00000 0.00000 -0.00034 -0.00034 2.04297 A28 1.28272 0.00001 0.00000 -0.00036 -0.00036 1.28235 A29 2.10582 -0.00002 0.00000 -0.00008 -0.00008 2.10574 A30 2.10987 0.00001 0.00000 0.00025 0.00025 2.11013 A31 1.99317 0.00000 0.00000 0.00008 0.00008 1.99325 A32 1.09622 0.00001 0.00000 0.00013 0.00013 1.09635 D1 -1.38502 0.00000 0.00000 0.00009 0.00009 -1.38493 D2 2.14162 -0.00001 0.00000 0.00051 0.00051 2.14213 D3 0.28614 0.00001 0.00000 0.00069 0.00069 0.28684 D4 2.73957 0.00001 0.00000 -0.00004 -0.00004 2.73953 D5 -0.58436 0.00001 0.00000 0.00011 0.00011 -0.58425 D6 0.01185 -0.00001 0.00000 0.00034 0.00034 0.01219 D7 2.97110 0.00000 0.00000 0.00049 0.00049 2.97159 D8 -1.47397 0.00000 0.00000 0.00011 0.00011 -1.47386 D9 1.48528 0.00001 0.00000 0.00026 0.00026 1.48554 D10 0.24102 -0.00001 0.00000 -0.00062 -0.00062 0.24040 D11 2.22456 0.00000 0.00000 -0.00037 -0.00037 2.22418 D12 -1.94604 -0.00001 0.00000 -0.00061 -0.00061 -1.94665 D13 -0.87071 -0.00001 0.00000 -0.00042 -0.00042 -0.87113 D14 -2.96436 0.00001 0.00000 0.00174 0.00174 -2.96262 D15 -0.00127 0.00000 0.00000 0.00126 0.00126 0.00000 D16 -0.00189 0.00002 0.00000 0.00189 0.00189 0.00000 D17 2.96120 0.00001 0.00000 0.00141 0.00141 2.96261 D18 0.58382 0.00000 0.00000 0.00043 0.00043 0.58425 D19 -2.97184 0.00000 0.00000 0.00025 0.00025 -2.97160 D20 -1.48543 0.00001 0.00000 -0.00011 -0.00011 -1.48554 D21 -2.73948 -0.00001 0.00000 -0.00005 -0.00005 -2.73953 D22 -0.01196 -0.00001 0.00000 -0.00023 -0.00023 -0.01219 D23 1.47445 0.00000 0.00000 -0.00059 -0.00059 1.47386 D24 -1.74706 0.00003 0.00000 0.00058 0.00058 -1.74648 D25 1.77991 0.00003 0.00000 0.00068 0.00068 1.78059 D26 0.10867 0.00000 0.00000 0.00016 0.00016 0.10883 D27 1.94762 -0.00003 0.00000 -0.00097 -0.00097 1.94665 D28 -0.23990 0.00000 0.00000 -0.00051 -0.00051 -0.24041 D29 -2.22355 -0.00001 0.00000 -0.00064 -0.00064 -2.22419 D30 2.03993 -0.00001 0.00000 -0.00055 -0.00055 2.03937 D31 -0.24699 0.00001 0.00000 -0.00036 -0.00036 -0.24734 D32 -2.15271 0.00000 0.00000 -0.00033 -0.00033 -2.15304 D33 1.96689 0.00001 0.00000 0.00102 0.00102 1.96792 D34 -1.57553 0.00000 0.00000 0.00026 0.00026 -1.57527 D35 -1.56408 0.00001 0.00000 0.00016 0.00016 -1.56393 D36 1.97723 0.00002 0.00000 0.00092 0.00092 1.97815 D37 1.32274 0.00002 0.00000 0.00090 0.00090 1.32364 D38 -2.71482 0.00001 0.00000 0.00053 0.00053 -2.71429 D39 -0.00123 0.00000 0.00000 0.00123 0.00123 0.00000 D40 -2.24540 0.00001 0.00000 0.00016 0.00016 -2.24525 D41 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D42 2.71380 -0.00001 0.00000 0.00049 0.00049 2.71429 D43 0.11400 0.00000 0.00000 0.00006 0.00006 0.11406 D44 -1.97837 0.00000 0.00000 0.00023 0.00023 -1.97815 D45 1.56441 0.00000 0.00000 -0.00048 -0.00048 1.56393 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003937 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-5.622933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C6H10|YW14115|17-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.4348530397,-0.2960889939,-0.8191043681|H,-0 .979711882,-1.2033141188,-1.2041898926|H,-2.5163694768,-0.3177876928,- 0.8367546385|C,-0.7491960744,0.9005908728,-0.7805825902|H,-1.294958064 9,1.843422964,-0.7562847478|C,0.6430659441,0.9263038693,-0.5519758654| H,1.1184675153,1.8881547376,-0.3618332519|C,1.3473758563,-0.2446714285 ,-0.360743811|H,1.072024043,-1.1661275013,-0.8639581796|H,2.3780969632 ,-0.2266035106,-0.0322284988|C,-1.010078479,-1.0225293966,1.1226333646 |H,-1.5159397452,-1.9485061978,0.8793781772|H,-1.6546667158,-0.2629415 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 22:33:49 2017.