Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP w2/Gau-2031.inp" -scrdir="/Users/pg1910/Desktop/Y3CP w2/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2055. 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: EM64M-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %chk=PG_RXN_T3_AM1_OP_TSb4.chk ------------------------------------------------ # opt=(calcall,ts,noeigen) am1 geom=connectivity ------------------------------------------------ 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=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27714 0.68385 -0.07745 C 1.28958 0.70534 -0.02831 C 0.23131 3.03379 -0.15197 C -0.81443 1.86599 -0.13957 H -0.10152 4.04948 -0.20183 H 1.83584 -0.21319 0.02458 C 1.62286 3.05817 1.27726 H 2.4547 3.78622 1.09837 H 1.12649 3.3447 2.23929 C 2.17313 1.6411 1.36944 H 3.28523 1.64771 1.23836 H 1.9562 1.20581 2.37813 H -1.87155 2.02685 -0.17857 H -0.85064 -0.21934 -0.06137 H 1.27793 2.81518 -0.11058 H 1.8127 1.63855 -0.04766 Add virtual bond connecting atoms H15 and C7 Dist= 2.74D+00. Add virtual bond connecting atoms H16 and C10 Dist= 2.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5676 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5676 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.523 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.4506 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.4622 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.7088 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.1456 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 123.1456 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.0 calculate D2E/DX2 analytically ! ! A6 A(6,2,16) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 120.0 calculate D2E/DX2 analytically ! ! A9 A(5,3,15) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 113.7081 calculate D2E/DX2 analytically ! ! A11 A(1,4,13) 123.1459 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 123.1459 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.4666 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 110.2564 calculate D2E/DX2 analytically ! ! A15 A(8,7,15) 97.626 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 110.2576 calculate D2E/DX2 analytically ! ! A17 A(9,7,15) 139.4123 calculate D2E/DX2 analytically ! ! A18 A(10,7,15) 89.3101 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.2578 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 110.2562 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 81.5992 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 107.4643 calculate D2E/DX2 analytically ! ! A23 A(11,10,16) 97.5485 calculate D2E/DX2 analytically ! ! A24 A(12,10,16) 145.5419 calculate D2E/DX2 analytically ! ! A25 A(3,15,7) 103.6142 calculate D2E/DX2 analytically ! ! A26 A(2,16,10) 95.9986 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9678 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) -0.0322 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,6) -0.0322 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,16) 179.9678 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -179.9476 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -179.9476 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,13) 0.0524 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,10) 105.109 calculate D2E/DX2 analytically ! ! D10 D(6,2,16,10) -74.891 calculate D2E/DX2 analytically ! ! D11 D(5,3,4,1) 179.9697 calculate D2E/DX2 analytically ! ! D12 D(5,3,4,13) -0.0303 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,1) -0.0303 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,13) 179.9697 calculate D2E/DX2 analytically ! ! D15 D(4,3,15,7) -100.8304 calculate D2E/DX2 analytically ! ! D16 D(5,3,15,7) 79.1696 calculate D2E/DX2 analytically ! ! D17 D(8,7,10,11) 0.0487 calculate D2E/DX2 analytically ! ! D18 D(8,7,10,12) 118.5509 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,16) -94.9447 calculate D2E/DX2 analytically ! ! D20 D(9,7,10,11) -118.4563 calculate D2E/DX2 analytically ! ! D21 D(9,7,10,12) 0.0458 calculate D2E/DX2 analytically ! ! D22 D(9,7,10,16) 146.5503 calculate D2E/DX2 analytically ! ! D23 D(15,7,10,11) 97.9242 calculate D2E/DX2 analytically ! ! D24 D(15,7,10,12) -143.5736 calculate D2E/DX2 analytically ! ! D25 D(15,7,10,16) 2.9308 calculate D2E/DX2 analytically ! ! D26 D(8,7,15,3) -125.2774 calculate D2E/DX2 analytically ! ! D27 D(9,7,15,3) 3.1655 calculate D2E/DX2 analytically ! ! D28 D(10,7,15,3) 124.3745 calculate D2E/DX2 analytically ! ! D29 D(7,10,16,2) -131.4469 calculate D2E/DX2 analytically ! ! D30 D(11,10,16,2) 119.0724 calculate D2E/DX2 analytically ! ! D31 D(12,10,16,2) -17.6604 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 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 -0.277140 0.683848 -0.077451 2 6 0 1.289581 0.705341 -0.028312 3 6 0 0.231315 3.033786 -0.151970 4 6 0 -0.814429 1.865990 -0.139565 5 1 0 -0.101518 4.049481 -0.201829 6 1 0 1.835837 -0.213195 0.024579 7 6 0 1.622862 3.058169 1.277260 8 1 0 2.454698 3.786218 1.098368 9 1 0 1.126494 3.344700 2.239294 10 6 0 2.173125 1.641098 1.369440 11 1 0 3.285233 1.647711 1.238365 12 1 0 1.956197 1.205806 2.378132 13 1 0 -1.871549 2.026850 -0.178573 14 1 0 -0.850639 -0.219336 -0.061371 15 1 0 1.277927 2.815177 -0.110578 16 1 0 1.812699 1.638546 -0.047662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567639 0.000000 3 C 2.405470 2.560640 0.000000 4 C 1.300000 2.405482 1.567635 0.000000 5 H 3.372506 3.626091 1.070000 2.297771 0.000000 6 H 2.297774 1.070000 3.626092 3.372516 4.687751 7 C 3.329061 2.711345 1.994918 3.060894 2.478687 8 H 4.297696 3.481194 2.659499 3.988352 2.879941 9 H 3.797055 3.483511 2.572189 3.407746 2.822023 10 C 3.002269 1.900000 2.832825 3.354572 3.666496 11 H 3.918023 2.544633 3.630516 4.330539 4.394626 12 H 3.360078 2.546726 3.566251 3.801449 4.356246 13 H 2.087109 3.429535 2.331665 1.070000 2.687859 14 H 1.070000 2.331665 3.429523 2.087106 4.336324 15 H 2.638540 2.111472 1.070000 2.297771 1.853294 16 H 2.297774 1.070000 2.111481 2.638557 3.082304 6 7 8 9 10 6 H 0.000000 7 C 3.509471 0.000000 8 H 4.187042 1.119826 0.000000 9 H 4.250499 1.119817 1.805762 0.000000 10 C 2.315343 1.522950 2.180437 2.180446 0.000000 11 H 2.652734 2.180454 2.298391 2.922633 1.119825 12 H 2.750866 2.180431 2.923154 2.298380 1.119820 13 H 4.336333 3.923516 4.841732 4.070758 4.347935 14 H 2.687857 4.318817 5.321157 4.680221 3.827738 15 H 3.082299 1.450559 1.946603 2.413550 2.090525 16 H 1.853294 1.951098 2.517547 2.934622 1.462221 11 12 13 14 15 11 H 0.000000 12 H 1.805737 0.000000 13 H 5.361330 4.675735 0.000000 14 H 4.720234 3.982528 2.470090 0.000000 15 H 2.685498 3.040363 3.247350 3.706950 0.000000 16 H 1.955071 2.468265 3.706967 3.247350 1.293986 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 -1.495697 -0.724959 0.198301 2 6 0 -0.179064 -1.251275 -0.470250 3 6 0 -0.360703 1.302499 -0.424186 4 6 0 -1.587609 0.571566 0.222281 5 1 0 -0.332245 2.371561 -0.458768 6 1 0 0.000285 -2.303621 -0.543070 7 6 0 1.464872 0.797430 0.201818 8 1 0 2.296639 1.195814 -0.433370 9 1 0 1.603445 1.209026 1.233989 10 6 0 1.506392 -0.724672 0.231123 11 1 0 2.359825 -1.101269 -0.388421 12 1 0 1.665277 -1.088095 1.278347 13 1 0 -2.422583 1.091192 0.643833 14 1 0 -2.248323 -1.372308 0.597543 15 1 0 0.448272 0.732340 -0.830853 16 1 0 0.540261 -0.558169 -0.853754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2188932 3.3028490 2.2623636 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 142.2405576914 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=895124. 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(RAM1) = 0.317449267617 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0149 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=3.76D-01 Max=3.87D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.56D-02 Max=2.30D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.18D-03 Max=5.46D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.49D-03 Max=1.11D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.07D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.21D-05 Max=2.85D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.43D-06 Max=4.80D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.06D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=1.35D-07 Max=5.96D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.87D-08 Max=8.58D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=1.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.38714 -1.19821 -1.03452 -0.91496 -0.82112 Alpha occ. eigenvalues -- -0.68129 -0.62839 -0.59416 -0.54285 -0.49873 Alpha occ. eigenvalues -- -0.47254 -0.45510 -0.45277 -0.43573 -0.42545 Alpha occ. eigenvalues -- -0.33094 -0.31767 Alpha virt. eigenvalues -- 0.02304 0.03969 0.09541 0.12664 0.14393 Alpha virt. eigenvalues -- 0.14793 0.15355 0.15858 0.16894 0.16943 Alpha virt. eigenvalues -- 0.17527 0.18296 0.18397 0.19152 0.19474 Alpha virt. eigenvalues -- 0.20690 0.22514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136310 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.226943 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.235358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135858 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884104 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887520 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.284642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903254 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.905914 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.262658 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.905164 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905771 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.863694 0.000000 0.000000 0.000000 14 H 0.000000 0.864124 0.000000 0.000000 15 H 0.000000 0.000000 0.795104 0.000000 16 H 0.000000 0.000000 0.000000 0.803583 Mulliken charges: 1 1 C -0.136310 2 C -0.226943 3 C -0.235358 4 C -0.135858 5 H 0.115896 6 H 0.112480 7 C -0.284642 8 H 0.096746 9 H 0.094086 10 C -0.262658 11 H 0.094836 12 H 0.094229 13 H 0.136306 14 H 0.135876 15 H 0.204896 16 H 0.196417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000434 2 C 0.081954 3 C 0.085434 4 C 0.000449 7 C -0.093809 10 C -0.073594 APT charges: 1 1 C -0.104832 2 C -0.189952 3 C -0.173538 4 C -0.091386 5 H 0.079798 6 H 0.075595 7 C -0.169618 8 H 0.032058 9 H -0.000286 10 C -0.142579 11 H 0.034417 12 H 0.003491 13 H 0.125186 14 H 0.126228 15 H 0.208115 16 H 0.187287 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021396 2 C 0.072930 3 C 0.114375 4 C 0.033799 7 C -0.137845 10 C -0.104670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1131 Y= 0.0586 Z= 0.5618 Tot= 1.2482 N-N= 1.422405576914D+02 E-N=-2.401890705965D+02 KE=-2.127404530879D+01 Exact polarizability: 87.804 -0.440 62.691 2.974 -0.243 31.136 Approx polarizability: 69.517 -0.587 47.235 3.061 -0.231 21.165 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.122762232 -0.036507789 0.011957348 2 6 -0.063035318 -0.033500640 0.054761836 3 6 -0.077179608 -0.031884058 0.034302565 4 6 0.055268812 0.119083839 0.004700953 5 1 -0.007757182 0.010535956 -0.001075111 6 1 0.001629337 -0.017233649 -0.008516468 7 6 0.001721281 -0.014622665 0.069895671 8 1 -0.012893504 0.001011859 -0.010461200 9 1 -0.005232931 -0.000635081 -0.013371579 10 6 -0.020585843 0.015620687 0.053894068 11 1 -0.007807326 -0.009805485 -0.008602336 12 1 -0.004337281 -0.004781941 -0.013251601 13 1 -0.014211867 0.014221233 -0.002072651 14 1 0.001353936 -0.020112129 -0.000226958 15 1 0.010286930 0.018558210 -0.079451453 16 1 0.020018332 -0.009948347 -0.092483085 ------------------------------------------------------------------- Cartesian Forces: Max 0.122762232 RMS 0.040007770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103899905 RMS 0.027419480 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14192 -0.07068 0.00495 0.00782 0.01153 Eigenvalues --- 0.01254 0.01705 0.02259 0.02337 0.02722 Eigenvalues --- 0.03912 0.04171 0.04465 0.05310 0.05997 Eigenvalues --- 0.07405 0.07944 0.08335 0.08878 0.10232 Eigenvalues --- 0.10405 0.11353 0.11666 0.11946 0.13212 Eigenvalues --- 0.17495 0.17790 0.22430 0.24697 0.28165 Eigenvalues --- 0.31638 0.31712 0.34537 0.34648 0.36049 Eigenvalues --- 0.36888 0.40428 0.41218 0.41595 0.42261 Eigenvalues --- 0.50443 0.96181 Eigenvectors required to have negative eigenvalues: A26 A25 D10 D16 D2 1 -0.55152 -0.52018 -0.28449 0.24939 -0.20015 D13 D15 D4 D9 R12 1 0.18603 0.13461 -0.12926 -0.12356 0.12058 RFO step: Lambda0=3.330024177D-02 Lambda=-1.33303130D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.05436680 RMS(Int)= 0.00224650 Iteration 2 RMS(Cart)= 0.00265698 RMS(Int)= 0.00071132 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00071130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96241 -0.08287 0.00000 -0.10193 -0.10228 2.86012 R2 2.45664 0.10390 0.00000 0.04331 0.04357 2.50021 R3 2.02201 0.01625 0.00000 0.01230 0.01230 2.03430 R4 2.02201 0.01520 0.00000 0.01136 0.01136 2.03336 R5 2.02201 0.00163 0.00000 0.00636 0.00580 2.02781 R6 2.96240 -0.08389 0.00000 -0.12090 -0.12029 2.84211 R7 2.02201 0.01246 0.00000 0.00412 0.00412 2.02613 R8 2.02201 0.00380 0.00000 0.03401 0.03434 2.05635 R9 2.02201 0.01625 0.00000 0.01269 0.01269 2.03469 R10 2.11617 -0.00725 0.00000 -0.00739 -0.00739 2.10878 R11 2.11615 -0.00933 0.00000 -0.01223 -0.01223 2.10392 R12 2.87796 0.02232 0.00000 -0.04032 -0.04067 2.83729 R13 2.74116 0.02948 0.00000 0.02110 0.02215 2.76330 R14 2.11616 -0.00680 0.00000 -0.00513 -0.00513 2.11103 R15 2.11615 -0.00924 0.00000 -0.00623 -0.00623 2.10993 R16 2.76320 0.02777 0.00000 0.09205 0.09107 2.85426 A1 1.98459 0.02914 0.00000 0.03438 0.03409 2.01868 A2 2.14930 -0.02659 0.00000 -0.02188 -0.02179 2.12751 A3 2.14930 -0.00255 0.00000 -0.01250 -0.01239 2.13691 A4 2.09440 0.01291 0.00000 0.00711 0.00748 2.10187 A5 2.09440 -0.04094 0.00000 -0.00740 -0.00873 2.08567 A6 2.09440 0.02803 0.00000 0.00029 0.00063 2.09503 A7 2.09440 0.01383 0.00000 0.02499 0.02292 2.11732 A8 2.09440 -0.03595 0.00000 -0.03863 -0.03972 2.05467 A9 2.09440 0.02212 0.00000 0.01364 0.01143 2.10582 A10 1.98458 0.03104 0.00000 0.02610 0.02672 2.01131 A11 2.14930 -0.00342 0.00000 -0.01396 -0.01428 2.13502 A12 2.14930 -0.02761 0.00000 -0.01215 -0.01249 2.13681 A13 1.87565 0.00422 0.00000 0.01392 0.01265 1.88830 A14 1.92434 0.01467 0.00000 0.02448 0.02413 1.94847 A15 1.70390 -0.00910 0.00000 0.01799 0.01682 1.72071 A16 1.92436 -0.01020 0.00000 0.02400 0.02357 1.94792 A17 2.43320 -0.01267 0.00000 -0.08719 -0.08736 2.34585 A18 1.55875 0.02137 0.00000 0.02357 0.02425 1.58301 A19 1.92436 0.01412 0.00000 0.02037 0.02125 1.94561 A20 1.92433 -0.02006 0.00000 -0.00302 -0.00253 1.92181 A21 1.42417 0.03405 0.00000 0.03530 0.03414 1.45831 A22 1.87561 0.00714 0.00000 0.01416 0.01330 1.88890 A23 1.70254 -0.01090 0.00000 -0.03674 -0.03693 1.66561 A24 2.54019 -0.01206 0.00000 -0.01263 -0.01301 2.52718 A25 1.80841 -0.04539 0.00000 0.17281 0.17290 1.98131 A26 1.67549 -0.04872 0.00000 -0.04350 -0.04433 1.63116 D1 3.14103 -0.02284 0.00000 0.02062 0.02043 -3.12172 D2 -0.00056 -0.02848 0.00000 -0.01714 -0.01735 -0.01791 D3 -0.00056 -0.00740 0.00000 0.00738 0.00697 0.00641 D4 3.14103 -0.01304 0.00000 -0.03039 -0.03082 3.11021 D5 0.00091 -0.00245 0.00000 -0.03222 -0.03286 -0.03194 D6 -3.14068 0.01464 0.00000 -0.02145 -0.02224 3.12026 D7 -3.14068 -0.01789 0.00000 -0.01897 -0.01931 3.12320 D8 0.00091 -0.00080 0.00000 -0.00821 -0.00870 -0.00778 D9 1.83450 -0.04076 0.00000 0.01928 0.01854 1.85304 D10 -1.30709 -0.04639 0.00000 -0.01848 -0.01909 -1.32619 D11 3.14106 0.02679 0.00000 0.04891 0.04823 -3.09389 D12 -0.00053 0.00970 0.00000 0.03814 0.03760 0.03707 D13 -0.00053 0.02306 0.00000 -0.06142 -0.06230 -0.06282 D14 3.14106 0.00598 0.00000 -0.07218 -0.07292 3.06814 D15 -1.75982 0.04096 0.00000 0.05450 0.05292 -1.70690 D16 1.38177 0.03723 0.00000 -0.05582 -0.05684 1.32493 D17 0.00085 0.00176 0.00000 0.00850 0.00837 0.00922 D18 2.06910 0.00688 0.00000 0.03672 0.03681 2.10591 D19 -1.65710 0.00291 0.00000 0.03763 0.03755 -1.61955 D20 -2.06745 -0.00622 0.00000 -0.03875 -0.03908 -2.10653 D21 0.00080 -0.00110 0.00000 -0.01053 -0.01065 -0.00985 D22 2.55778 -0.00507 0.00000 -0.00963 -0.00990 2.54788 D23 1.70910 0.00055 0.00000 0.03738 0.03722 1.74632 D24 -2.50583 0.00567 0.00000 0.06561 0.06566 -2.44018 D25 0.05115 0.00170 0.00000 0.06651 0.06640 0.11755 D26 -2.18650 0.00678 0.00000 0.01801 0.01758 -2.16892 D27 0.05525 -0.01368 0.00000 -0.02266 -0.02241 0.03284 D28 2.17074 -0.01065 0.00000 -0.01063 -0.01147 2.15927 D29 -2.29418 0.00954 0.00000 -0.00025 0.00082 -2.29337 D30 2.07820 -0.00899 0.00000 -0.02806 -0.02675 2.05146 D31 -0.30823 0.01900 0.00000 0.04207 0.04142 -0.26682 Item Value Threshold Converged? Maximum Force 0.103900 0.000450 NO RMS Force 0.027419 0.000300 NO Maximum Displacement 0.190380 0.001800 NO RMS Displacement 0.053408 0.001200 NO Predicted change in Energy=-3.286864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230420 0.701929 -0.064709 2 6 0 1.282287 0.698530 -0.015463 3 6 0 0.154192 3.056636 -0.194309 4 6 0 -0.797365 1.892080 -0.176903 5 1 0 -0.202263 4.066882 -0.238040 6 1 0 1.823102 -0.228892 0.056667 7 6 0 1.672370 3.051115 1.318148 8 1 0 2.496367 3.775016 1.112555 9 1 0 1.176682 3.349676 2.269301 10 6 0 2.178268 1.638750 1.377941 11 1 0 3.282320 1.592514 1.214033 12 1 0 1.954535 1.192774 2.376779 13 1 0 -1.864819 2.017634 -0.240838 14 1 0 -0.802927 -0.208800 -0.023791 15 1 0 1.212940 2.847399 -0.055053 16 1 0 1.815424 1.626945 -0.088193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513512 0.000000 3 C 2.389428 2.620162 0.000000 4 C 1.323055 2.403243 1.503979 0.000000 5 H 3.369532 3.687712 1.072179 2.255581 0.000000 6 H 2.257900 1.076009 3.693636 3.379338 4.758427 7 C 3.324391 2.732278 2.142993 3.110969 2.639649 8 H 4.273778 3.494450 2.776643 4.007096 3.031814 9 H 3.799751 3.501410 2.683418 3.464875 2.950022 10 C 2.959840 1.904829 2.929037 3.366914 3.764857 11 H 3.842871 2.512170 3.729915 4.320679 4.513682 12 H 3.312977 2.533578 3.650440 3.818805 4.444047 13 H 2.105555 3.419811 2.271144 1.076713 2.638848 14 H 1.076507 2.274079 3.407085 2.106460 4.322980 15 H 2.585812 2.150352 1.088173 2.229082 1.877078 16 H 2.245369 1.073070 2.194304 2.627705 3.169670 6 7 8 9 10 6 H 0.000000 7 C 3.517457 0.000000 8 H 4.195171 1.115918 0.000000 9 H 4.256731 1.113345 1.805698 0.000000 10 C 2.315167 1.501427 2.176062 2.173698 0.000000 11 H 2.605059 2.174925 2.321924 2.938523 1.117109 12 H 2.724211 2.157255 2.925717 2.295394 1.116525 13 H 4.328528 4.001278 4.892852 4.162434 4.371562 14 H 2.627338 4.307545 5.295981 4.673315 3.777012 15 H 3.138208 1.462278 1.967477 2.378280 2.108593 16 H 1.861498 2.006619 2.553367 2.988908 1.510412 11 12 13 14 15 11 H 0.000000 12 H 1.809636 0.000000 13 H 5.365670 4.703167 0.000000 14 H 4.633161 3.915449 2.476234 0.000000 15 H 2.732700 3.033406 3.193059 3.661291 0.000000 16 H 1.961825 2.506779 3.704069 3.198417 1.361467 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 -1.410380 -0.798363 0.206472 2 6 0 -0.133742 -1.262742 -0.460810 3 6 0 -0.512119 1.329377 -0.406076 4 6 0 -1.610067 0.509515 0.213835 5 1 0 -0.553046 2.400749 -0.413528 6 1 0 0.096445 -2.311792 -0.526414 7 6 0 1.483507 0.837780 0.200744 8 1 0 2.263483 1.279793 -0.463737 9 1 0 1.619074 1.257691 1.222915 10 6 0 1.546332 -0.662321 0.206438 11 1 0 2.368480 -1.039709 -0.448989 12 1 0 1.727281 -1.035062 1.243236 13 1 0 -2.491574 0.954975 0.642577 14 1 0 -2.113439 -1.492204 0.634444 15 1 0 0.376135 0.805653 -0.753694 16 1 0 0.525977 -0.539564 -0.900428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1452456 3.2825297 2.2287101 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 141.9209858547 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.004136 -0.007072 -0.023700 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.284929284522 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0134 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.20D-01 Max=4.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.56D-02 Max=2.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.26D-02 Max=1.08D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.33D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.88D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.39D-05 Max=3.43D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.58D-06 Max=6.35D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.47D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.88D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.72D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.23D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 64.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.098116724 -0.028127169 0.008986977 2 6 -0.051769136 -0.024484887 0.051524970 3 6 -0.067756706 -0.037679765 0.013294015 4 6 0.042729052 0.096585914 0.004917330 5 1 -0.004384404 0.009525892 0.002184760 6 1 0.001049303 -0.013983411 -0.008094459 7 6 0.018555091 -0.020097904 0.060325276 8 1 -0.011438062 0.001245747 -0.010745704 9 1 -0.008829050 -0.000152686 -0.012707184 10 6 -0.016168436 0.021570578 0.052133665 11 1 -0.006919862 -0.008398390 -0.008272103 12 1 -0.004994887 -0.006795054 -0.011767827 13 1 -0.011777449 0.009492758 -0.002081106 14 1 0.000163263 -0.015214730 0.000282207 15 1 0.005234317 0.025437016 -0.053562720 16 1 0.018190242 -0.008923910 -0.086418099 ------------------------------------------------------------------- Cartesian Forces: Max 0.098116724 RMS 0.033782026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080808683 RMS 0.021715858 Search for a saddle point. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.17616 -0.05348 0.00647 0.00890 0.01273 Eigenvalues --- 0.01288 0.01658 0.02262 0.02507 0.02914 Eigenvalues --- 0.03557 0.03973 0.04128 0.05025 0.05888 Eigenvalues --- 0.07104 0.07540 0.08242 0.09041 0.09994 Eigenvalues --- 0.10664 0.10868 0.11139 0.11383 0.12862 Eigenvalues --- 0.16667 0.19180 0.25405 0.28951 0.31157 Eigenvalues --- 0.32188 0.32316 0.34311 0.35189 0.36354 Eigenvalues --- 0.37720 0.39623 0.40378 0.41243 0.42643 Eigenvalues --- 0.48940 0.88993 Eigenvectors required to have negative eigenvalues: A26 A25 D10 D16 D15 1 -0.61845 -0.41871 -0.25736 0.19967 0.18917 D2 R12 R1 D4 R6 1 -0.18618 0.16614 0.16084 -0.13495 0.13461 RFO step: Lambda0=8.779521358D-03 Lambda=-1.08344387D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.05435166 RMS(Int)= 0.00284766 Iteration 2 RMS(Cart)= 0.00306051 RMS(Int)= 0.00089822 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00089819 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86012 -0.06420 0.00000 -0.09510 -0.09604 2.76409 R2 2.50021 0.08081 0.00000 0.04362 0.04377 2.54398 R3 2.03430 0.01280 0.00000 0.01112 0.01112 2.04542 R4 2.03336 0.01204 0.00000 0.00361 0.00361 2.03697 R5 2.02781 0.00408 0.00000 0.02028 0.01927 2.04707 R6 2.84211 -0.06661 0.00000 -0.08364 -0.08256 2.75955 R7 2.02613 0.01034 0.00000 0.01050 0.01050 2.03663 R8 2.05635 0.00482 0.00000 -0.00478 -0.00394 2.05241 R9 2.03469 0.01291 0.00000 0.01120 0.01120 2.04590 R10 2.10878 -0.00566 0.00000 -0.00694 -0.00694 2.10184 R11 2.10392 -0.00697 0.00000 -0.00391 -0.00391 2.10001 R12 2.83729 0.01152 0.00000 -0.05156 -0.05178 2.78551 R13 2.76330 0.02468 0.00000 0.13448 0.13493 2.89824 R14 2.11103 -0.00528 0.00000 -0.01001 -0.01001 2.10103 R15 2.10993 -0.00681 0.00000 -0.00885 -0.00885 2.10108 R16 2.85426 0.03021 0.00000 0.08205 0.08166 2.93593 A1 2.01868 0.02482 0.00000 0.01926 0.01898 2.03767 A2 2.12751 -0.02084 0.00000 -0.00500 -0.00504 2.12247 A3 2.13691 -0.00385 0.00000 -0.01393 -0.01395 2.12295 A4 2.10187 0.00942 0.00000 0.02136 0.02127 2.12314 A5 2.08567 -0.02988 0.00000 -0.02130 -0.02341 2.06225 A6 2.09503 0.02020 0.00000 0.00230 0.00223 2.09726 A7 2.11732 0.01180 0.00000 0.00507 0.00338 2.12070 A8 2.05467 -0.02984 0.00000 0.01204 0.01400 2.06868 A9 2.10582 0.01716 0.00000 -0.01146 -0.01320 2.09262 A10 2.01131 0.02456 0.00000 0.02837 0.03013 2.04144 A11 2.13502 -0.00415 0.00000 -0.01370 -0.01458 2.12043 A12 2.13681 -0.02054 0.00000 -0.01474 -0.01562 2.12119 A13 1.88830 0.00360 0.00000 0.01364 0.01272 1.90101 A14 1.94847 0.01384 0.00000 0.03513 0.03483 1.98330 A15 1.72071 -0.00732 0.00000 -0.05789 -0.05849 1.66222 A16 1.94792 -0.00621 0.00000 -0.00109 -0.00104 1.94689 A17 2.34585 -0.01460 0.00000 -0.00919 -0.00994 2.33591 A18 1.58301 0.01655 0.00000 0.02880 0.02956 1.61257 A19 1.94561 0.01335 0.00000 0.03848 0.03848 1.98408 A20 1.92181 -0.01432 0.00000 0.01152 0.01230 1.93411 A21 1.45831 0.02685 0.00000 0.04026 0.04062 1.49893 A22 1.88890 0.00593 0.00000 0.01999 0.01740 1.90630 A23 1.66561 -0.01076 0.00000 -0.00189 -0.00391 1.66170 A24 2.52718 -0.01109 0.00000 -0.08197 -0.08274 2.44444 A25 1.98131 -0.02784 0.00000 -0.12960 -0.12839 1.85292 A26 1.63116 -0.04174 0.00000 0.08478 0.08281 1.71396 D1 -3.12172 -0.01658 0.00000 -0.06584 -0.06617 3.09529 D2 -0.01791 -0.02418 0.00000 0.00603 0.00672 -0.01119 D3 0.00641 -0.00531 0.00000 -0.03836 -0.03846 -0.03205 D4 3.11021 -0.01291 0.00000 0.03351 0.03444 -3.13853 D5 -0.03194 -0.00415 0.00000 0.02615 0.02686 -0.00509 D6 3.12026 0.00959 0.00000 0.03244 0.03272 -3.13020 D7 3.12320 -0.01534 0.00000 -0.00157 -0.00094 3.12225 D8 -0.00778 -0.00160 0.00000 0.00472 0.00492 -0.00286 D9 1.85304 -0.03059 0.00000 -0.07200 -0.07263 1.78041 D10 -1.32619 -0.03839 0.00000 0.00001 -0.00042 -1.32661 D11 -3.09389 0.02245 0.00000 0.00026 -0.00038 -3.09428 D12 0.03707 0.00880 0.00000 -0.00602 -0.00624 0.03083 D13 -0.06282 0.01442 0.00000 0.05749 0.05778 -0.00504 D14 3.06814 0.00077 0.00000 0.05120 0.05192 3.12007 D15 -1.70690 0.03368 0.00000 0.00596 0.00480 -1.70210 D16 1.32493 0.02538 0.00000 0.06388 0.06307 1.38800 D17 0.00922 0.00191 0.00000 -0.00591 -0.00600 0.00322 D18 2.10591 0.00851 0.00000 0.05198 0.05209 2.15800 D19 -1.61955 0.00432 0.00000 -0.01600 -0.01589 -1.63544 D20 -2.10653 -0.00808 0.00000 -0.04740 -0.04741 -2.15394 D21 -0.00985 -0.00149 0.00000 0.01050 0.01068 0.00084 D22 2.54788 -0.00568 0.00000 -0.05749 -0.05730 2.49058 D23 1.74632 0.00180 0.00000 -0.05394 -0.05400 1.69233 D24 -2.44018 0.00839 0.00000 0.00396 0.00410 -2.43608 D25 0.11755 0.00420 0.00000 -0.06403 -0.06389 0.05366 D26 -2.16892 0.00466 0.00000 0.00508 0.00480 -2.16412 D27 0.03284 -0.01221 0.00000 -0.05712 -0.05638 -0.02354 D28 2.15927 -0.01161 0.00000 -0.03109 -0.02991 2.12936 D29 -2.29337 0.00904 0.00000 0.02959 0.03119 -2.26218 D30 2.05146 -0.00689 0.00000 -0.01171 -0.01033 2.04113 D31 -0.26682 0.01747 0.00000 0.06531 0.06356 -0.20326 Item Value Threshold Converged? Maximum Force 0.080809 0.000450 NO RMS Force 0.021716 0.000300 NO Maximum Displacement 0.171288 0.001800 NO RMS Displacement 0.054827 0.001200 NO Predicted change in Energy=-3.545438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192068 0.694786 -0.082270 2 6 0 1.269102 0.632732 -0.057863 3 6 0 0.168476 3.058713 -0.179676 4 6 0 -0.745495 1.920273 -0.147114 5 1 0 -0.195455 4.073110 -0.188017 6 1 0 1.793905 -0.304142 0.035729 7 6 0 1.657314 3.050491 1.317830 8 1 0 2.434780 3.816861 1.104960 9 1 0 1.114449 3.335688 2.244598 10 6 0 2.187961 1.677865 1.401886 11 1 0 3.286507 1.613325 1.243261 12 1 0 1.931367 1.214218 2.379325 13 1 0 -1.819548 2.055885 -0.158689 14 1 0 -0.798740 -0.200444 -0.036651 15 1 0 1.237000 2.867161 -0.145694 16 1 0 1.821138 1.563666 -0.103488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462691 0.000000 3 C 2.393247 2.666758 0.000000 4 C 1.346219 2.392557 1.460291 0.000000 5 H 3.379981 3.741400 1.077737 2.222369 0.000000 6 H 2.226179 1.077919 3.741285 3.380830 4.813310 7 C 3.306031 2.808700 2.111689 3.032646 2.597322 8 H 4.249376 3.584639 2.713156 3.908822 2.942039 9 H 3.754419 3.554042 2.617000 3.344111 2.859590 10 C 2.972154 2.016797 2.913142 3.326157 3.734389 11 H 3.834219 2.593146 3.719679 4.276026 4.497017 12 H 3.292148 2.591641 3.613646 3.747933 4.391798 13 H 2.122997 3.402247 2.226734 1.082642 2.589930 14 H 1.082390 2.229485 3.402656 2.124260 4.318580 15 H 2.601052 2.236385 1.086090 2.197018 1.872975 16 H 2.192807 1.083265 2.229857 2.591655 3.220420 6 7 8 9 10 6 H 0.000000 7 C 3.593884 0.000000 8 H 4.305420 1.112246 0.000000 9 H 4.311511 1.111278 1.809303 0.000000 10 C 2.439265 1.474026 2.173566 2.147317 0.000000 11 H 2.713424 2.173770 2.366461 2.947380 1.111815 12 H 2.795846 2.138639 2.941289 2.277310 1.111844 13 H 4.320251 3.906138 4.774636 4.002752 4.317223 14 H 2.595727 4.293646 5.281824 4.622621 3.810225 15 H 3.224937 1.533681 1.975030 2.438859 2.171118 16 H 1.873187 2.063403 2.629409 3.025389 1.553625 11 12 13 14 15 11 H 0.000000 12 H 1.812825 0.000000 13 H 5.313485 4.606439 0.000000 14 H 4.649427 3.910460 2.479508 0.000000 15 H 2.775208 3.096787 3.162408 3.683250 0.000000 16 H 1.990855 2.509706 3.674223 3.159163 1.429020 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 -1.428784 -0.749739 0.203821 2 6 0 -0.252130 -1.315559 -0.455572 3 6 0 -0.447299 1.343723 -0.414027 4 6 0 -1.526945 0.592790 0.220728 5 1 0 -0.429762 2.421281 -0.405159 6 1 0 -0.072836 -2.378219 -0.478329 7 6 0 1.499382 0.784954 0.183837 8 1 0 2.262868 1.238557 -0.485809 9 1 0 1.608299 1.219465 1.200831 10 6 0 1.542701 -0.688063 0.216960 11 1 0 2.333961 -1.126169 -0.429649 12 1 0 1.675025 -1.056157 1.257726 13 1 0 -2.360617 1.092937 0.697127 14 1 0 -2.177069 -1.379590 0.667422 15 1 0 0.375554 0.792532 -0.859776 16 1 0 0.463024 -0.633273 -0.898857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0221234 3.3467133 2.2386535 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 141.9052011321 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.007215 -0.003670 0.021333 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.249577391223 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0117 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=4.23D-01 Max=4.00D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.19D-02 Max=2.81D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.10D-03 Max=5.65D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.62D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.74D-04 Max=2.92D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=6.12D-05 Max=4.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.45D-05 Max=1.44D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.62D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 34 RMS=5.07D-07 Max=3.40D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=7.61D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=8.69D-09 Max=5.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 65.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.075119789 -0.023795321 0.005704470 2 6 -0.050163111 -0.017856723 0.031190073 3 6 -0.052843222 -0.029834464 0.018510631 4 6 0.032961131 0.074216639 0.002081922 5 1 -0.003326571 0.007394679 0.000429845 6 1 0.002290125 -0.009784749 -0.004071866 7 6 0.021583119 -0.021866280 0.061902888 8 1 -0.009903904 0.000521191 -0.011835389 9 1 -0.009641056 0.001088339 -0.011876924 10 6 -0.007507016 0.035456466 0.052226486 11 1 -0.005973254 -0.007938509 -0.010257834 12 1 -0.005721080 -0.009493390 -0.011535899 13 1 -0.009057269 0.006381247 -0.001132010 14 1 -0.001131153 -0.010984461 -0.000199320 15 1 0.004698314 0.020868656 -0.055031053 16 1 0.018615155 -0.014373319 -0.066106016 ------------------------------------------------------------------- Cartesian Forces: Max 0.075119789 RMS 0.028600318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061243634 RMS 0.016913705 Search for a saddle point. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.26758 -0.03683 0.00701 0.01207 0.01294 Eigenvalues --- 0.01439 0.01705 0.02401 0.02591 0.02995 Eigenvalues --- 0.03458 0.03601 0.03932 0.04783 0.05470 Eigenvalues --- 0.06471 0.07197 0.08357 0.09019 0.09703 Eigenvalues --- 0.10565 0.10684 0.11005 0.11132 0.11846 Eigenvalues --- 0.15511 0.19305 0.25152 0.30550 0.32765 Eigenvalues --- 0.32812 0.33427 0.34630 0.35714 0.38314 Eigenvalues --- 0.38984 0.39071 0.39936 0.44430 0.46017 Eigenvalues --- 0.49564 0.83338 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D10 R1 1 0.56406 0.47638 -0.21040 0.20097 -0.19041 R6 D16 R16 D15 D2 1 -0.17914 -0.17824 0.16081 -0.15620 0.14578 RFO step: Lambda0=6.936503502D-05 Lambda=-9.04487538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.06058116 RMS(Int)= 0.00346548 Iteration 2 RMS(Cart)= 0.00416842 RMS(Int)= 0.00117388 Iteration 3 RMS(Cart)= 0.00001714 RMS(Int)= 0.00117379 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00117379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76409 -0.04830 0.00000 -0.05968 -0.06137 2.70272 R2 2.54398 0.06124 0.00000 0.03370 0.03353 2.57752 R3 2.04542 0.00971 0.00000 0.00880 0.00880 2.05422 R4 2.03697 0.00927 0.00000 0.00464 0.00464 2.04161 R5 2.04707 0.00616 0.00000 0.01571 0.01434 2.06142 R6 2.75955 -0.04961 0.00000 -0.04862 -0.04712 2.71243 R7 2.03663 0.00808 0.00000 0.00965 0.00965 2.04628 R8 2.05241 0.00705 0.00000 -0.00338 -0.00181 2.05061 R9 2.04590 0.00980 0.00000 0.00874 0.00874 2.05464 R10 2.10184 -0.00430 0.00000 -0.00576 -0.00576 2.09608 R11 2.10001 -0.00492 0.00000 -0.00156 -0.00156 2.09845 R12 2.78551 0.00258 0.00000 -0.03985 -0.03967 2.74583 R13 2.89824 0.02955 0.00000 0.16322 0.16414 3.06237 R14 2.10103 -0.00398 0.00000 -0.00724 -0.00724 2.09378 R15 2.10108 -0.00486 0.00000 -0.00545 -0.00545 2.09563 R16 2.93593 0.03128 0.00000 0.07478 0.07385 3.00977 A1 2.03767 0.01960 0.00000 0.01275 0.01183 2.04950 A2 2.12247 -0.01507 0.00000 -0.00183 -0.00156 2.12091 A3 2.12295 -0.00465 0.00000 -0.01128 -0.01099 2.11196 A4 2.12314 0.00733 0.00000 0.01372 0.01420 2.13734 A5 2.06225 -0.02107 0.00000 -0.02075 -0.02325 2.03900 A6 2.09726 0.01382 0.00000 0.00531 0.00586 2.10312 A7 2.12070 0.00788 0.00000 -0.00143 -0.00435 2.11635 A8 2.06868 -0.01852 0.00000 0.01636 0.01940 2.08808 A9 2.09262 0.01050 0.00000 -0.01133 -0.01420 2.07842 A10 2.04144 0.02021 0.00000 0.02279 0.02508 2.06651 A11 2.12043 -0.00491 0.00000 -0.01110 -0.01227 2.10816 A12 2.12119 -0.01544 0.00000 -0.01184 -0.01300 2.10820 A13 1.90101 0.00310 0.00000 0.01075 0.01030 1.91131 A14 1.98330 0.01221 0.00000 0.03022 0.02905 2.01235 A15 1.66222 -0.00908 0.00000 -0.05969 -0.06025 1.60197 A16 1.94689 -0.00332 0.00000 0.00058 0.00045 1.94734 A17 2.33591 -0.01329 0.00000 0.00044 -0.00099 2.33491 A18 1.61257 0.01415 0.00000 0.02157 0.02381 1.63638 A19 1.98408 0.01228 0.00000 0.03440 0.03414 2.01822 A20 1.93411 -0.00862 0.00000 0.01252 0.01274 1.94685 A21 1.49893 0.02245 0.00000 0.03428 0.03482 1.53375 A22 1.90630 0.00491 0.00000 0.01599 0.01390 1.92020 A23 1.66170 -0.01032 0.00000 -0.00657 -0.00836 1.65334 A24 2.44444 -0.01373 0.00000 -0.07556 -0.07590 2.36854 A25 1.85292 -0.02345 0.00000 -0.17337 -0.17161 1.68131 A26 1.71396 -0.02441 0.00000 0.04653 0.04418 1.75814 D1 3.09529 -0.01414 0.00000 -0.05771 -0.05816 3.03713 D2 -0.01119 -0.01717 0.00000 -0.00142 -0.00100 -0.01219 D3 -0.03205 -0.00499 0.00000 -0.02945 -0.02969 -0.06174 D4 -3.13853 -0.00801 0.00000 0.02684 0.02747 -3.11106 D5 -0.00509 -0.00147 0.00000 0.02910 0.02956 0.02448 D6 -3.13020 0.00850 0.00000 0.03962 0.03965 -3.09055 D7 3.12225 -0.01072 0.00000 0.00091 0.00132 3.12358 D8 -0.00286 -0.00074 0.00000 0.01144 0.01141 0.00855 D9 1.78041 -0.02495 0.00000 -0.07667 -0.07787 1.70254 D10 -1.32661 -0.02780 0.00000 -0.02142 -0.02208 -1.34870 D11 -3.09428 0.01598 0.00000 -0.00009 -0.00098 -3.09526 D12 0.03083 0.00610 0.00000 -0.01061 -0.01106 0.01977 D13 -0.00504 0.01309 0.00000 0.07930 0.07935 0.07431 D14 3.12007 0.00322 0.00000 0.06878 0.06927 -3.09385 D15 -1.70210 0.02405 0.00000 0.00366 0.00173 -1.70037 D16 1.38800 0.02115 0.00000 0.08202 0.08058 1.46858 D17 0.00322 0.00127 0.00000 -0.00639 -0.00659 -0.00337 D18 2.15800 0.01022 0.00000 0.05012 0.05008 2.20808 D19 -1.63544 0.00331 0.00000 -0.01265 -0.01252 -1.64797 D20 -2.15394 -0.00959 0.00000 -0.04429 -0.04404 -2.19798 D21 0.00084 -0.00063 0.00000 0.01221 0.01264 0.01347 D22 2.49058 -0.00754 0.00000 -0.05056 -0.04997 2.44061 D23 1.69233 -0.00123 0.00000 -0.05934 -0.05927 1.63306 D24 -2.43608 0.00772 0.00000 -0.00283 -0.00259 -2.43867 D25 0.05366 0.00081 0.00000 -0.06560 -0.06520 -0.01153 D26 -2.16412 0.00359 0.00000 0.00375 0.00461 -2.15951 D27 -0.02354 -0.01207 0.00000 -0.05069 -0.05001 -0.07355 D28 2.12936 -0.00961 0.00000 -0.02410 -0.02155 2.10781 D29 -2.26218 0.00906 0.00000 0.03633 0.03708 -2.22510 D30 2.04113 -0.00521 0.00000 -0.00083 0.00017 2.04129 D31 -0.20326 0.01673 0.00000 0.06030 0.05906 -0.14420 Item Value Threshold Converged? Maximum Force 0.061244 0.000450 NO RMS Force 0.016914 0.000300 NO Maximum Displacement 0.224201 0.001800 NO RMS Displacement 0.062355 0.001200 NO Predicted change in Energy=-3.152313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155416 0.689427 -0.084168 2 6 0 1.270514 0.579247 -0.094435 3 6 0 0.205676 3.065571 -0.165878 4 6 0 -0.688746 1.944629 -0.104669 5 1 0 -0.165471 4.082532 -0.141479 6 1 0 1.779771 -0.367247 0.015162 7 6 0 1.623907 3.046498 1.310536 8 1 0 2.359036 3.851333 1.105239 9 1 0 1.026841 3.309920 2.208995 10 6 0 2.180639 1.708233 1.412525 11 1 0 3.277040 1.633128 1.271502 12 1 0 1.885230 1.215436 2.361037 13 1 0 -1.764454 2.093220 -0.050569 14 1 0 -0.792834 -0.188884 -0.021392 15 1 0 1.272910 2.895768 -0.264336 16 1 0 1.836050 1.511380 -0.129944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430217 0.000000 3 C 2.404813 2.705696 0.000000 4 C 1.363963 2.388111 1.435356 0.000000 5 H 3.393604 3.786459 1.082846 2.201318 0.000000 6 H 2.207119 1.080373 3.780845 3.384185 4.858913 7 C 3.266033 2.861146 2.047325 2.926651 2.526576 8 H 4.211272 3.651115 2.621091 3.793201 2.825047 9 H 3.677406 3.580746 2.524686 3.187523 2.746501 10 C 2.955538 2.091379 2.869529 3.254402 3.681908 11 H 3.809221 2.646242 3.681199 4.209316 4.454994 12 H 3.227995 2.609972 3.553758 3.638239 4.322984 13 H 2.135596 3.391912 2.200040 1.087269 2.553894 14 H 1.087048 2.202899 3.407253 2.137673 4.318912 15 H 2.634487 2.322745 1.085134 2.185922 1.868807 16 H 2.154911 1.090855 2.252758 2.561824 3.258380 6 7 8 9 10 6 H 0.000000 7 C 3.654578 0.000000 8 H 4.395479 1.109199 0.000000 9 H 4.347570 1.110454 1.812774 0.000000 10 C 2.533957 1.453033 2.172355 2.128617 0.000000 11 H 2.796731 2.175313 2.406409 2.958702 1.107982 12 H 2.831808 2.127117 2.957950 2.268658 1.108959 13 H 4.315061 3.773902 4.629258 3.791744 4.225236 14 H 2.579040 4.252336 5.246612 4.530725 3.807455 15 H 3.313955 1.620537 1.992112 2.519810 2.246347 16 H 1.885063 2.115791 2.697141 3.059444 1.592702 11 12 13 14 15 11 H 0.000000 12 H 1.816229 0.000000 13 H 5.232229 4.461675 0.000000 14 H 4.642755 3.849690 2.480503 0.000000 15 H 2.823047 3.176639 3.148867 3.720403 0.000000 16 H 2.013783 2.508981 3.648078 3.132685 1.500573 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 -1.454377 -0.672616 0.204277 2 6 0 -0.381137 -1.346606 -0.458607 3 6 0 -0.335768 1.358588 -0.432946 4 6 0 -1.420385 0.690705 0.228709 5 1 0 -0.239960 2.436860 -0.406381 6 1 0 -0.275819 -2.421759 -0.446011 7 6 0 1.505814 0.707113 0.179992 8 1 0 2.277098 1.156199 -0.478616 9 1 0 1.582082 1.149603 1.195617 10 6 0 1.500170 -0.745083 0.228939 11 1 0 2.262594 -1.248804 -0.397639 12 1 0 1.559319 -1.117663 1.271760 13 1 0 -2.182792 1.257038 0.758006 14 1 0 -2.247087 -1.222079 0.705648 15 1 0 0.390066 0.778173 -0.993122 16 1 0 0.388594 -0.720175 -0.911447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9070422 3.4590427 2.2781716 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 142.1459659596 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999507 0.005796 -0.001441 0.030823 Ang= 3.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.218535255304 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0102 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=4.11D-01 Max=3.77D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.68D-02 Max=2.77D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.32D-03 Max=4.42D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=1.16D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.40D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.05D-06 Max=7.53D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.01D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 30 RMS=4.16D-07 Max=3.85D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=6.80D-08 Max=4.39D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=7.74D-09 Max=3.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 64.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052542203 -0.017146839 0.003330120 2 6 -0.040150153 -0.010279442 0.023863679 3 6 -0.035388957 -0.021318806 0.025111295 4 6 0.024059582 0.052291848 -0.001333708 5 1 -0.003092078 0.005673862 -0.001142034 6 1 0.002608459 -0.006813754 -0.002888614 7 6 0.016589353 -0.018672919 0.058949908 8 1 -0.007833273 -0.000017496 -0.011903381 9 1 -0.008721575 0.001958408 -0.010266517 10 6 -0.004709858 0.036156236 0.048630587 11 1 -0.004858369 -0.006950528 -0.011192860 12 1 -0.005085795 -0.010332855 -0.010847817 13 1 -0.006797712 0.004294326 -0.000514210 14 1 -0.001676118 -0.007749033 -0.000587896 15 1 0.003460488 0.015979155 -0.055670769 16 1 0.019053800 -0.017072161 -0.053537784 ------------------------------------------------------------------- Cartesian Forces: Max 0.058949908 RMS 0.023609146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043074724 RMS 0.013166112 Search for a saddle point. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.30892 -0.02581 0.00682 0.01345 0.01523 Eigenvalues --- 0.01676 0.01839 0.02571 0.02787 0.03001 Eigenvalues --- 0.03304 0.03568 0.04074 0.04704 0.05179 Eigenvalues --- 0.06099 0.07281 0.08626 0.09150 0.09590 Eigenvalues --- 0.10349 0.10642 0.11149 0.11316 0.11701 Eigenvalues --- 0.14640 0.19081 0.24402 0.31516 0.33109 Eigenvalues --- 0.33286 0.33657 0.34994 0.36115 0.37926 Eigenvalues --- 0.38609 0.38653 0.39584 0.49276 0.50144 Eigenvalues --- 0.51623 0.79929 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R6 D10 1 -0.53779 -0.49884 0.22097 0.19122 -0.18386 R1 R16 R13 D16 D9 1 0.17895 -0.17450 -0.16704 0.16646 -0.15050 RFO step: Lambda0=1.830014669D-07 Lambda=-7.20972433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.05762025 RMS(Int)= 0.00348167 Iteration 2 RMS(Cart)= 0.00416049 RMS(Int)= 0.00128418 Iteration 3 RMS(Cart)= 0.00001832 RMS(Int)= 0.00128408 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00128408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70272 -0.03285 0.00000 -0.03073 -0.02911 2.67361 R2 2.57752 0.04307 0.00000 0.02584 0.02559 2.60310 R3 2.05422 0.00721 0.00000 0.00685 0.00685 2.06107 R4 2.04161 0.00691 0.00000 0.00894 0.00894 2.05055 R5 2.06142 0.00451 0.00000 -0.00295 -0.00122 2.06019 R6 2.71243 -0.03446 0.00000 -0.04442 -0.04627 2.66616 R7 2.04628 0.00636 0.00000 0.00392 0.00392 2.05021 R8 2.05061 0.00666 0.00000 0.01422 0.01272 2.06332 R9 2.05464 0.00729 0.00000 0.00732 0.00732 2.06196 R10 2.09608 -0.00300 0.00000 -0.00616 -0.00616 2.08992 R11 2.09845 -0.00315 0.00000 -0.00502 -0.00502 2.09344 R12 2.74583 0.00057 0.00000 -0.03575 -0.03540 2.71043 R13 3.06237 0.03051 0.00000 0.08185 0.08086 3.14323 R14 2.09378 -0.00291 0.00000 -0.00414 -0.00414 2.08965 R15 2.09563 -0.00333 0.00000 -0.00037 -0.00037 2.09526 R16 3.00977 0.02860 0.00000 0.18269 0.18362 3.19339 A1 2.04950 0.01482 0.00000 0.01901 0.02150 2.07100 A2 2.12091 -0.01059 0.00000 -0.00908 -0.01034 2.11057 A3 2.11196 -0.00450 0.00000 -0.01029 -0.01154 2.10043 A4 2.13734 0.00540 0.00000 -0.00181 -0.00530 2.13204 A5 2.03900 -0.01454 0.00000 0.02094 0.02401 2.06301 A6 2.10312 0.00924 0.00000 -0.01150 -0.01499 2.08813 A7 2.11635 0.00467 0.00000 0.01096 0.01161 2.12796 A8 2.08808 -0.01056 0.00000 -0.01004 -0.01259 2.07549 A9 2.07842 0.00587 0.00000 0.00034 0.00102 2.07944 A10 2.06651 0.01573 0.00000 0.01039 0.00937 2.07588 A11 2.10816 -0.00464 0.00000 -0.01043 -0.01004 2.09812 A12 2.10820 -0.01127 0.00000 -0.00053 -0.00016 2.10804 A13 1.91131 0.00230 0.00000 0.01498 0.01309 1.92440 A14 2.01235 0.00963 0.00000 0.03188 0.03131 2.04366 A15 1.60197 -0.00904 0.00000 -0.01182 -0.01302 1.58895 A16 1.94734 -0.00087 0.00000 0.02120 0.02051 1.96784 A17 2.33491 -0.01141 0.00000 -0.07531 -0.07514 2.25977 A18 1.63638 0.01117 0.00000 0.02065 0.02122 1.65760 A19 2.01822 0.01043 0.00000 0.02696 0.02562 2.04384 A20 1.94685 -0.00446 0.00000 0.00220 0.00219 1.94903 A21 1.53375 0.01785 0.00000 0.02677 0.02941 1.56316 A22 1.92020 0.00359 0.00000 0.01149 0.01091 1.93111 A23 1.65334 -0.01002 0.00000 -0.05823 -0.05909 1.59425 A24 2.36854 -0.01354 0.00000 -0.00434 -0.00608 2.36246 A25 1.68131 -0.02279 0.00000 0.03429 0.03155 1.71286 A26 1.75814 -0.01879 0.00000 -0.16827 -0.16655 1.59159 D1 3.03713 -0.01176 0.00000 0.00882 0.00984 3.04697 D2 -0.01219 -0.01336 0.00000 -0.08489 -0.08489 -0.09708 D3 -0.06174 -0.00418 0.00000 0.01864 0.01921 -0.04253 D4 -3.11106 -0.00579 0.00000 -0.07508 -0.07552 3.09661 D5 0.02448 -0.00018 0.00000 -0.02857 -0.02893 -0.00445 D6 -3.09055 0.00763 0.00000 -0.00422 -0.00454 -3.09509 D7 3.12358 -0.00787 0.00000 -0.03830 -0.03822 3.08536 D8 0.00855 -0.00007 0.00000 -0.01395 -0.01383 -0.00528 D9 1.70254 -0.02068 0.00000 -0.00884 -0.00672 1.69583 D10 -1.34870 -0.02207 0.00000 -0.10111 -0.09946 -1.44816 D11 -3.09526 0.01170 0.00000 0.04935 0.04985 -3.04541 D12 0.01977 0.00400 0.00000 0.02484 0.02516 0.04493 D13 0.07431 0.01280 0.00000 -0.00387 -0.00423 0.07008 D14 -3.09385 0.00510 0.00000 -0.02838 -0.02892 -3.12277 D15 -1.70037 0.01753 0.00000 0.07400 0.07533 -1.62504 D16 1.46858 0.01861 0.00000 0.02177 0.02260 1.49119 D17 -0.00337 0.00068 0.00000 0.01179 0.01220 0.00883 D18 2.20808 0.01058 0.00000 0.05274 0.05253 2.26061 D19 -1.64797 0.00327 0.00000 0.06362 0.06356 -1.58441 D20 -2.19798 -0.00971 0.00000 -0.05365 -0.05367 -2.25165 D21 0.01347 0.00019 0.00000 -0.01270 -0.01334 0.00013 D22 2.44061 -0.00712 0.00000 -0.00182 -0.00231 2.43830 D23 1.63306 -0.00308 0.00000 0.01163 0.01160 1.64466 D24 -2.43867 0.00682 0.00000 0.05258 0.05192 -2.38675 D25 -0.01153 -0.00049 0.00000 0.06346 0.06295 0.05142 D26 -2.15951 0.00280 0.00000 -0.00748 -0.00827 -2.16778 D27 -0.07355 -0.01046 0.00000 -0.04178 -0.04133 -0.11488 D28 2.10781 -0.00681 0.00000 -0.03982 -0.03986 2.06795 D29 -2.22510 0.00841 0.00000 0.02776 0.02468 -2.20042 D30 2.04129 -0.00340 0.00000 -0.00136 -0.00232 2.03897 D31 -0.14420 0.01500 0.00000 0.05969 0.05889 -0.08531 Item Value Threshold Converged? Maximum Force 0.043075 0.000450 NO RMS Force 0.013166 0.000300 NO Maximum Displacement 0.231871 0.001800 NO RMS Displacement 0.059470 0.001200 NO Predicted change in Energy=-2.618813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107307 0.714345 -0.042011 2 6 0 1.302361 0.600549 -0.081766 3 6 0 0.176075 3.094274 -0.198619 4 6 0 -0.670772 1.969818 -0.103735 5 1 0 -0.209609 4.107660 -0.161824 6 1 0 1.808968 -0.350039 0.049319 7 6 0 1.637882 3.025574 1.328303 8 1 0 2.365713 3.834750 1.131838 9 1 0 0.995850 3.288453 2.191962 10 6 0 2.152293 1.688961 1.406122 11 1 0 3.242450 1.560150 1.272910 12 1 0 1.806446 1.169858 2.322791 13 1 0 -1.752836 2.090198 -0.031386 14 1 0 -0.737463 -0.166841 0.084394 15 1 0 1.253053 2.938125 -0.287528 16 1 0 1.887587 1.504355 -0.252645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414812 0.000000 3 C 2.401852 2.738766 0.000000 4 C 1.377503 2.401798 1.410870 0.000000 5 H 3.396970 3.819985 1.084923 2.187787 0.000000 6 H 2.193938 1.085105 3.819831 3.399158 4.897991 7 C 3.203939 2.825175 2.114968 2.914659 2.608565 8 H 4.150985 3.614361 2.667009 3.771585 2.894879 9 H 3.582405 3.533923 2.534683 3.128362 2.768490 10 C 2.855304 2.029984 2.907841 3.213759 3.726546 11 H 3.696657 2.553415 3.731165 4.168487 4.523824 12 H 3.076074 2.521926 3.566370 3.558732 4.343785 13 H 2.144960 3.399386 2.181017 1.091142 2.543367 14 H 1.090671 2.185722 3.398458 2.145961 4.314001 15 H 2.618407 2.347132 1.091865 2.161596 1.876964 16 H 2.155942 1.090208 2.336672 2.604617 3.344201 6 7 8 9 10 6 H 0.000000 7 C 3.613840 0.000000 8 H 4.358242 1.105939 0.000000 9 H 4.300082 1.107798 1.816267 0.000000 10 C 2.473117 1.434298 2.173750 2.124448 0.000000 11 H 2.683444 2.173747 2.441797 2.979748 1.105794 12 H 2.734734 2.112133 2.972002 2.272142 1.108765 13 H 4.318301 3.771029 4.621580 3.732877 4.180605 14 H 2.553254 4.169064 5.171032 4.402871 3.679899 15 H 3.351795 1.663326 2.014088 2.517291 2.288557 16 H 1.880463 2.208134 2.752479 3.155044 1.689869 11 12 13 14 15 11 H 0.000000 12 H 1.821177 0.000000 13 H 5.189897 4.365509 0.000000 14 H 4.498309 3.642617 2.477622 0.000000 15 H 2.879494 3.201059 3.133681 3.706925 0.000000 16 H 2.041099 2.598334 3.693894 3.130077 1.568294 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 -1.344270 -0.771535 0.213114 2 6 0 -0.258423 -1.361056 -0.476156 3 6 0 -0.471257 1.369163 -0.438160 4 6 0 -1.449993 0.601824 0.228040 5 1 0 -0.457071 2.452654 -0.384289 6 1 0 -0.071217 -2.429635 -0.452772 7 6 0 1.459033 0.779707 0.193988 8 1 0 2.194633 1.293294 -0.452713 9 1 0 1.454164 1.233260 1.204673 10 6 0 1.508538 -0.653300 0.229369 11 1 0 2.284305 -1.145935 -0.385673 12 1 0 1.532539 -1.036604 1.269495 13 1 0 -2.252408 1.084715 0.787984 14 1 0 -2.057979 -1.385152 0.764165 15 1 0 0.307846 0.854677 -1.004260 16 1 0 0.403420 -0.710097 -1.047793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8128461 3.5595040 2.3157404 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 142.3493479922 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999387 -0.004049 -0.000634 -0.034765 Ang= -4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.192785051989 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0090 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=3.99D-01 Max=3.45D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.27D-02 Max=2.52D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.99D-03 Max=4.01D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.21D-03 Max=9.76D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.64D-04 Max=2.62D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.53D-05 Max=4.65D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.32D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.49D-06 Max=1.90D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 22 RMS=4.32D-07 Max=2.36D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.46D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=6.11D-09 Max=2.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035851829 -0.011341562 -0.000279065 2 6 -0.026009626 -0.003392820 0.027350105 3 6 -0.023850967 -0.016968572 0.019841952 4 6 0.015869605 0.034591794 -0.001389417 5 1 -0.001674027 0.004417961 -0.000949714 6 1 0.001290311 -0.005922039 -0.003899788 7 6 0.016793372 -0.016230200 0.052854553 8 1 -0.006400409 -0.000084329 -0.012243506 9 1 -0.008426331 0.002342895 -0.009629203 10 6 -0.004860542 0.027788675 0.045958534 11 1 -0.003730615 -0.004991768 -0.010583487 12 1 -0.003707752 -0.009584096 -0.009248897 13 1 -0.005101022 0.002470225 -0.000677889 14 1 -0.001409957 -0.005518053 -0.000267975 15 1 0.001020908 0.016827433 -0.045449693 16 1 0.014345223 -0.014405544 -0.051386512 ------------------------------------------------------------------- Cartesian Forces: Max 0.052854553 RMS 0.019388641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029005786 RMS 0.010257887 Search for a saddle point. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.32730 -0.01529 0.00655 0.01367 0.01767 Eigenvalues --- 0.01876 0.01983 0.02726 0.02769 0.02982 Eigenvalues --- 0.03158 0.03568 0.04249 0.04747 0.05004 Eigenvalues --- 0.05730 0.07310 0.08824 0.09274 0.09548 Eigenvalues --- 0.10357 0.10600 0.11306 0.11447 0.11704 Eigenvalues --- 0.13736 0.18752 0.23547 0.32335 0.33348 Eigenvalues --- 0.33565 0.33673 0.35358 0.36441 0.37429 Eigenvalues --- 0.38097 0.38295 0.39159 0.50880 0.54650 Eigenvalues --- 0.54847 0.78126 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R1 1 -0.55147 -0.48230 0.22440 -0.19269 0.18628 D10 R6 R13 D16 R2 1 -0.17527 0.17293 -0.16820 0.16192 -0.16167 RFO step: Lambda0=5.416141088D-07 Lambda=-5.73927985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.05397894 RMS(Int)= 0.00281314 Iteration 2 RMS(Cart)= 0.00366758 RMS(Int)= 0.00101175 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00101171 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00101171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67361 -0.02196 0.00000 -0.02804 -0.02939 2.64422 R2 2.60310 0.02901 0.00000 0.01625 0.01612 2.61922 R3 2.06107 0.00524 0.00000 0.00538 0.00538 2.06645 R4 2.05055 0.00532 0.00000 0.00248 0.00248 2.05303 R5 2.06019 0.00419 0.00000 0.00727 0.00615 2.06634 R6 2.66616 -0.02193 0.00000 -0.01657 -0.01536 2.65080 R7 2.05021 0.00469 0.00000 0.00725 0.00725 2.05745 R8 2.06332 0.00420 0.00000 -0.00355 -0.00228 2.06104 R9 2.06196 0.00529 0.00000 0.00503 0.00503 2.06698 R10 2.08992 -0.00210 0.00000 -0.00293 -0.00293 2.08699 R11 2.09344 -0.00207 0.00000 0.00008 0.00008 2.09351 R12 2.71043 0.00063 0.00000 -0.02691 -0.02677 2.68366 R13 3.14323 0.02674 0.00000 0.19134 0.19194 3.33517 R14 2.08965 -0.00182 0.00000 -0.00502 -0.00502 2.08463 R15 2.09526 -0.00200 0.00000 -0.00428 -0.00428 2.09099 R16 3.19339 0.02833 0.00000 0.08541 0.08482 3.27821 A1 2.07100 0.01126 0.00000 0.00606 0.00510 2.07611 A2 2.11057 -0.00763 0.00000 0.00048 0.00085 2.11142 A3 2.10043 -0.00389 0.00000 -0.00747 -0.00708 2.09335 A4 2.13204 0.00272 0.00000 0.00743 0.00801 2.14005 A5 2.06301 -0.00771 0.00000 -0.00645 -0.00856 2.05444 A6 2.08813 0.00499 0.00000 -0.00088 -0.00026 2.08787 A7 2.12796 0.00336 0.00000 -0.00585 -0.00868 2.11928 A8 2.07549 -0.00690 0.00000 0.02311 0.02465 2.10015 A9 2.07944 0.00356 0.00000 -0.01510 -0.01783 2.06161 A10 2.07588 0.01145 0.00000 0.01388 0.01553 2.09141 A11 2.09812 -0.00403 0.00000 -0.00739 -0.00825 2.08988 A12 2.10804 -0.00769 0.00000 -0.00705 -0.00790 2.10014 A13 1.92440 0.00164 0.00000 0.00764 0.00734 1.93175 A14 2.04366 0.00764 0.00000 0.01703 0.01599 2.05965 A15 1.58895 -0.00849 0.00000 -0.05781 -0.05797 1.53098 A16 1.96784 0.00073 0.00000 0.00892 0.00882 1.97667 A17 2.25977 -0.01057 0.00000 0.00523 0.00408 2.26385 A18 1.65760 0.00874 0.00000 0.01223 0.01366 1.67126 A19 2.04384 0.00763 0.00000 0.02692 0.02661 2.07045 A20 1.94903 -0.00150 0.00000 0.02255 0.02234 1.97137 A21 1.56316 0.01364 0.00000 0.02875 0.02926 1.59242 A22 1.93111 0.00244 0.00000 0.01566 0.01316 1.94427 A23 1.59425 -0.00918 0.00000 -0.02470 -0.02601 1.56825 A24 2.36246 -0.01147 0.00000 -0.07238 -0.07248 2.28999 A25 1.71286 -0.01834 0.00000 -0.17042 -0.16834 1.54452 A26 1.59159 -0.01835 0.00000 0.02941 0.02726 1.61885 D1 3.04697 -0.00816 0.00000 -0.04678 -0.04720 2.99978 D2 -0.09708 -0.01252 0.00000 -0.00149 -0.00114 -0.09822 D3 -0.04253 -0.00226 0.00000 -0.02609 -0.02631 -0.06884 D4 3.09661 -0.00662 0.00000 0.01921 0.01974 3.11635 D5 -0.00445 -0.00066 0.00000 0.02286 0.02326 0.01881 D6 -3.09509 0.00557 0.00000 0.03570 0.03577 -3.05932 D7 3.08536 -0.00664 0.00000 0.00253 0.00284 3.08820 D8 -0.00528 -0.00041 0.00000 0.01537 0.01534 0.01007 D9 1.69583 -0.01488 0.00000 -0.06740 -0.06854 1.62729 D10 -1.44816 -0.01913 0.00000 -0.02326 -0.02390 -1.47206 D11 -3.04541 0.00931 0.00000 -0.00773 -0.00844 -3.05384 D12 0.04493 0.00316 0.00000 -0.02066 -0.02102 0.02391 D13 0.07008 0.00999 0.00000 0.08919 0.08930 0.15938 D14 -3.12277 0.00384 0.00000 0.07627 0.07672 -3.04605 D15 -1.62504 0.01408 0.00000 -0.02222 -0.02386 -1.64890 D16 1.49119 0.01474 0.00000 0.07208 0.07081 1.56200 D17 0.00883 0.00106 0.00000 -0.01089 -0.01120 -0.00237 D18 2.26061 0.01020 0.00000 0.05895 0.05906 2.31967 D19 -1.58441 0.00437 0.00000 0.00203 0.00234 -1.58207 D20 -2.25165 -0.00947 0.00000 -0.04766 -0.04764 -2.29929 D21 0.00013 -0.00033 0.00000 0.02219 0.02263 0.02276 D22 2.43830 -0.00617 0.00000 -0.03473 -0.03409 2.40420 D23 1.64466 -0.00308 0.00000 -0.06781 -0.06793 1.57673 D24 -2.38675 0.00606 0.00000 0.00204 0.00233 -2.38442 D25 0.05142 0.00022 0.00000 -0.05488 -0.05439 -0.00297 D26 -2.16778 0.00154 0.00000 0.01095 0.01177 -2.15601 D27 -0.11488 -0.00897 0.00000 -0.03049 -0.02988 -0.14476 D28 2.06795 -0.00581 0.00000 -0.00078 0.00101 2.06895 D29 -2.20042 0.00563 0.00000 0.03843 0.03912 -2.16131 D30 2.03897 -0.00227 0.00000 0.01094 0.01239 2.05136 D31 -0.08531 0.01247 0.00000 0.06346 0.06212 -0.02319 Item Value Threshold Converged? Maximum Force 0.029006 0.000450 NO RMS Force 0.010258 0.000300 NO Maximum Displacement 0.218267 0.001800 NO RMS Displacement 0.055736 0.001200 NO Predicted change in Energy=-1.984851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084398 0.708671 -0.041950 2 6 0 1.305239 0.560123 -0.111000 3 6 0 0.220287 3.098234 -0.183769 4 6 0 -0.624844 1.984743 -0.067273 5 1 0 -0.167569 4.113879 -0.125226 6 1 0 1.799767 -0.396472 0.032781 7 6 0 1.598971 3.024391 1.331823 8 1 0 2.291120 3.861240 1.131109 9 1 0 0.916822 3.272956 2.168601 10 6 0 2.143164 1.715757 1.421861 11 1 0 3.230106 1.584877 1.286443 12 1 0 1.775636 1.155257 2.302265 13 1 0 -1.702278 2.120396 0.063623 14 1 0 -0.736691 -0.157588 0.099074 15 1 0 1.280286 2.964587 -0.403030 16 1 0 1.905074 1.459140 -0.277208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399259 0.000000 3 C 2.413081 2.761236 0.000000 4 C 1.386032 2.399307 1.402741 0.000000 5 H 3.407241 3.846887 1.088758 2.178458 0.000000 6 H 2.185636 1.086418 3.841174 3.399843 4.923275 7 C 3.175459 2.870651 2.050180 2.825542 2.535870 8 H 4.117990 3.662263 2.568935 3.668815 2.772608 9 H 3.530515 3.564676 2.459539 3.005888 2.672957 10 C 2.849386 2.094582 2.861249 3.154638 3.672050 11 H 3.676725 2.589997 3.675702 4.105251 4.464623 12 H 3.025642 2.529686 3.517760 3.473479 4.292109 13 H 2.149803 3.392655 2.171090 1.093801 2.522890 14 H 1.093517 2.174562 3.405318 2.151688 4.315048 15 H 2.661184 2.422262 1.090658 2.168490 1.869313 16 H 2.139287 1.093462 2.352418 2.592454 3.371437 6 7 8 9 10 6 H 0.000000 7 C 3.664714 0.000000 8 H 4.424461 1.104388 0.000000 9 H 4.336591 1.107839 1.819659 0.000000 10 C 2.551269 1.420133 2.170144 2.118113 0.000000 11 H 2.746503 2.175974 2.467317 2.996514 1.103137 12 H 2.749364 2.113440 2.993271 2.289121 1.106503 13 H 4.312760 3.650176 4.485231 3.552326 4.098289 14 H 2.548545 4.135212 5.136508 4.334245 3.681407 15 H 3.428777 1.764895 2.044347 2.615432 2.373681 16 H 1.884271 2.265545 2.811134 3.201336 1.734755 11 12 13 14 15 11 H 0.000000 12 H 1.825364 0.000000 13 H 5.109843 4.247223 0.000000 14 H 4.492384 3.590181 2.474435 0.000000 15 H 2.925700 3.292062 3.134664 3.750771 0.000000 16 H 2.053418 2.600535 3.683262 3.119988 1.634798 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 -1.397036 -0.661088 0.218329 2 6 0 -0.414456 -1.371122 -0.480464 3 6 0 -0.318309 1.388357 -0.459228 4 6 0 -1.339114 0.723617 0.236299 5 1 0 -0.199717 2.468868 -0.397380 6 1 0 -0.325663 -2.452693 -0.429214 7 6 0 1.485685 0.670489 0.199187 8 1 0 2.239713 1.152074 -0.448262 9 1 0 1.476582 1.137837 1.203582 10 6 0 1.450916 -0.748610 0.240742 11 1 0 2.172680 -1.313197 -0.373432 12 1 0 1.397354 -1.148921 1.270902 13 1 0 -2.053987 1.288806 0.841211 14 1 0 -2.161694 -1.182945 0.800344 15 1 0 0.339168 0.836722 -1.132249 16 1 0 0.309452 -0.796408 -1.064689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7266385 3.6509299 2.3520226 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 142.5118803804 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999051 0.004959 -0.001267 0.043243 Ang= 4.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.173214854407 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0081 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=3.87D-01 Max=3.53D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.86D-02 Max=2.49D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.06D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.81D-04 Max=8.60D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.82D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.28D-05 Max=2.27D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.69D-06 Max=5.12D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.51D-06 Max=1.68D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=3.12D-07 Max=2.67D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.09D-08 Max=2.60D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.09D-09 Max=1.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022878817 -0.007038721 -0.000491558 2 6 -0.018472604 0.000117115 0.023300049 3 6 -0.012877995 -0.011158871 0.022117011 4 6 0.010630824 0.022485650 -0.003280677 5 1 -0.002020393 0.003290908 -0.001702886 6 1 0.001329609 -0.004290135 -0.003502749 7 6 0.010862388 -0.010903129 0.046896513 8 1 -0.004632874 -0.000424298 -0.011100803 9 1 -0.006848607 0.002183993 -0.007798088 10 6 -0.003209886 0.023030242 0.041348194 11 1 -0.002988461 -0.003993663 -0.010393369 12 1 -0.002992752 -0.008752778 -0.008419599 13 1 -0.003708482 0.001711225 -0.000445749 14 1 -0.001340158 -0.003830887 -0.000562943 15 1 -0.000351757 0.011735688 -0.042921633 16 1 0.013742330 -0.014162339 -0.043041713 ------------------------------------------------------------------- Cartesian Forces: Max 0.046896513 RMS 0.016076356 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025096610 RMS 0.008129572 Search for a saddle point. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.33125 -0.00868 0.00628 0.01377 0.01854 Eigenvalues --- 0.02048 0.02082 0.02641 0.02773 0.02943 Eigenvalues --- 0.03150 0.03583 0.04418 0.04789 0.05042 Eigenvalues --- 0.05459 0.07223 0.09082 0.09315 0.09756 Eigenvalues --- 0.10248 0.10656 0.11424 0.11561 0.11660 Eigenvalues --- 0.12818 0.18516 0.22655 0.33017 0.33404 Eigenvalues --- 0.33811 0.33932 0.35632 0.36705 0.37046 Eigenvalues --- 0.37709 0.38010 0.38848 0.51500 0.57216 Eigenvalues --- 0.57817 0.77469 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R13 R16 1 -0.52962 -0.49849 0.22727 -0.18809 -0.18432 R6 D10 R2 R1 D16 1 0.18226 -0.17138 -0.17138 0.17074 0.15304 RFO step: Lambda0=1.165573300D-05 Lambda=-4.64679179D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.05041833 RMS(Int)= 0.00262329 Iteration 2 RMS(Cart)= 0.00336526 RMS(Int)= 0.00101796 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00101793 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00101793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64422 -0.01325 0.00000 -0.00978 -0.00857 2.63565 R2 2.61922 0.01913 0.00000 0.01138 0.01125 2.63047 R3 2.06645 0.00376 0.00000 0.00379 0.00379 2.07024 R4 2.05303 0.00392 0.00000 0.00674 0.00674 2.05977 R5 2.06634 0.00244 0.00000 -0.00198 -0.00074 2.06561 R6 2.65080 -0.01426 0.00000 -0.02195 -0.02329 2.62751 R7 2.05745 0.00370 0.00000 0.00185 0.00185 2.05930 R8 2.06104 0.00371 0.00000 0.00605 0.00491 2.06595 R9 2.06698 0.00381 0.00000 0.00432 0.00432 2.07130 R10 2.08699 -0.00121 0.00000 -0.00432 -0.00432 2.08267 R11 2.09351 -0.00118 0.00000 -0.00461 -0.00461 2.08890 R12 2.68366 0.00164 0.00000 -0.02160 -0.02139 2.66227 R13 3.33517 0.02510 0.00000 0.08715 0.08662 3.42178 R14 2.08463 -0.00119 0.00000 -0.00115 -0.00115 2.08348 R15 2.09099 -0.00127 0.00000 0.00047 0.00047 2.09145 R16 3.27821 0.02454 0.00000 0.20335 0.20385 3.48206 A1 2.07611 0.00831 0.00000 0.01166 0.01331 2.08942 A2 2.11142 -0.00533 0.00000 -0.00627 -0.00711 2.10432 A3 2.09335 -0.00327 0.00000 -0.00617 -0.00702 2.08633 A4 2.14005 0.00184 0.00000 -0.00575 -0.00910 2.13095 A5 2.05444 -0.00471 0.00000 0.02528 0.02618 2.08062 A6 2.08787 0.00302 0.00000 -0.01521 -0.01847 2.06941 A7 2.11928 0.00163 0.00000 0.00692 0.00753 2.12681 A8 2.10015 -0.00340 0.00000 -0.00214 -0.00426 2.09589 A9 2.06161 0.00159 0.00000 -0.00195 -0.00136 2.06024 A10 2.09141 0.00849 0.00000 0.00438 0.00342 2.09484 A11 2.08988 -0.00325 0.00000 -0.00626 -0.00583 2.08405 A12 2.10014 -0.00550 0.00000 0.00100 0.00140 2.10154 A13 1.93175 0.00115 0.00000 0.01688 0.01476 1.94650 A14 2.05965 0.00528 0.00000 0.02211 0.02163 2.08129 A15 1.53098 -0.00721 0.00000 -0.02661 -0.02743 1.50356 A16 1.97667 0.00168 0.00000 0.02524 0.02442 2.00109 A17 2.26385 -0.00854 0.00000 -0.07194 -0.07159 2.19226 A18 1.67126 0.00637 0.00000 0.01999 0.02041 1.69167 A19 2.07045 0.00583 0.00000 0.01018 0.00920 2.07964 A20 1.97137 0.00015 0.00000 0.01043 0.01044 1.98181 A21 1.59242 0.01048 0.00000 0.01243 0.01380 1.60622 A22 1.94427 0.00152 0.00000 0.00618 0.00597 1.95024 A23 1.56825 -0.00859 0.00000 -0.05053 -0.05076 1.51749 A24 2.28999 -0.00992 0.00000 0.00414 0.00294 2.29293 A25 1.54452 -0.01669 0.00000 0.02872 0.02637 1.57089 A26 1.61885 -0.01604 0.00000 -0.16259 -0.16058 1.45827 D1 2.99978 -0.00627 0.00000 0.02111 0.02182 3.02159 D2 -0.09822 -0.01026 0.00000 -0.09407 -0.09417 -0.19239 D3 -0.06884 -0.00158 0.00000 0.03363 0.03401 -0.03483 D4 3.11635 -0.00558 0.00000 -0.08154 -0.08198 3.03437 D5 0.01881 -0.00032 0.00000 -0.01964 -0.02001 -0.00120 D6 -3.05932 0.00468 0.00000 -0.00374 -0.00402 -3.06334 D7 3.08820 -0.00505 0.00000 -0.03204 -0.03209 3.05611 D8 0.01007 -0.00005 0.00000 -0.01615 -0.01610 -0.00603 D9 1.62729 -0.01152 0.00000 0.02459 0.02619 1.65348 D10 -1.47206 -0.01537 0.00000 -0.08721 -0.08588 -1.55794 D11 -3.05384 0.00666 0.00000 0.04118 0.04158 -3.01226 D12 0.02391 0.00172 0.00000 0.02493 0.02517 0.04907 D13 0.15938 0.00956 0.00000 -0.00601 -0.00634 0.15304 D14 -3.04605 0.00461 0.00000 -0.02226 -0.02276 -3.06881 D15 -1.64890 0.00959 0.00000 0.06323 0.06438 -1.58451 D16 1.56200 0.01238 0.00000 0.01721 0.01789 1.57989 D17 -0.00237 0.00051 0.00000 0.02064 0.02104 0.01867 D18 2.31967 0.00944 0.00000 0.05337 0.05336 2.37303 D19 -1.58207 0.00442 0.00000 0.07117 0.07123 -1.51084 D20 -2.29929 -0.00862 0.00000 -0.05613 -0.05629 -2.35557 D21 0.02276 0.00030 0.00000 -0.02340 -0.02397 -0.00122 D22 2.40420 -0.00471 0.00000 -0.00561 -0.00609 2.39811 D23 1.57673 -0.00374 0.00000 0.00335 0.00318 1.57991 D24 -2.38442 0.00518 0.00000 0.03608 0.03550 -2.34892 D25 -0.00297 0.00017 0.00000 0.05388 0.05338 0.05041 D26 -2.15601 0.00112 0.00000 -0.01967 -0.02084 -2.17684 D27 -0.14476 -0.00678 0.00000 -0.04587 -0.04529 -0.19004 D28 2.06895 -0.00357 0.00000 -0.03958 -0.03992 2.02903 D29 -2.16131 0.00489 0.00000 0.00009 -0.00175 -2.16305 D30 2.05136 -0.00084 0.00000 -0.00902 -0.00985 2.04151 D31 -0.02319 0.01035 0.00000 0.03072 0.03015 0.00695 Item Value Threshold Converged? Maximum Force 0.025097 0.000450 NO RMS Force 0.008130 0.000300 NO Maximum Displacement 0.213326 0.001800 NO RMS Displacement 0.051977 0.001200 NO Predicted change in Energy=-1.659175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047957 0.732444 -0.007912 2 6 0 1.336757 0.590524 -0.095548 3 6 0 0.194727 3.121426 -0.212064 4 6 0 -0.616614 2.001583 -0.067355 5 1 0 -0.203926 4.133288 -0.143267 6 1 0 1.831323 -0.368913 0.055938 7 6 0 1.612099 3.004105 1.353698 8 1 0 2.305029 3.834137 1.140333 9 1 0 0.894420 3.269734 2.151372 10 6 0 2.114477 1.690058 1.428904 11 1 0 3.194859 1.519317 1.290360 12 1 0 1.714366 1.111927 2.283639 13 1 0 -1.697430 2.114303 0.075962 14 1 0 -0.685882 -0.136640 0.186802 15 1 0 1.260870 3.002244 -0.422641 16 1 0 1.943575 1.450652 -0.390095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394724 0.000000 3 C 2.409939 2.779077 0.000000 4 C 1.391983 2.409884 1.390419 0.000000 5 H 3.407108 3.863568 1.089735 2.172612 0.000000 6 H 2.179164 1.089984 3.864290 3.409817 4.944870 7 C 3.125734 2.828692 2.115258 2.826943 2.610346 8 H 4.059004 3.603606 2.605822 3.654144 2.834074 9 H 3.462431 3.524553 2.469291 2.968869 2.686533 10 C 2.767234 2.034153 2.902935 3.129648 3.717000 11 H 3.580578 2.497187 3.718175 4.074715 4.521048 12 H 2.915646 2.464747 3.546254 3.428137 4.324157 13 H 2.153446 3.399648 2.162756 1.096087 2.520896 14 H 1.095522 2.167846 3.398464 2.154389 4.309700 15 H 2.652738 2.434983 1.093255 2.156965 1.871613 16 H 2.151299 1.093072 2.425210 2.638608 3.445173 6 7 8 9 10 6 H 0.000000 7 C 3.620703 0.000000 8 H 4.366457 1.102102 0.000000 9 H 4.302137 1.105399 1.824984 0.000000 10 C 2.490898 1.408815 2.171787 2.122705 0.000000 11 H 2.635990 2.171114 2.484492 3.016176 1.102530 12 H 2.677539 2.110826 3.011056 2.312128 1.106750 13 H 4.314958 3.657504 4.484461 3.515684 4.067071 14 H 2.531283 4.062837 5.061802 4.237957 3.566743 15 H 3.452413 1.810730 2.055530 2.613691 2.424603 16 H 1.876797 2.358793 2.855497 3.296792 1.842629 11 12 13 14 15 11 H 0.000000 12 H 1.828778 0.000000 13 H 5.075752 4.185563 0.000000 14 H 4.361214 3.422986 2.470276 0.000000 15 H 2.978886 3.332102 3.128671 3.743509 0.000000 16 H 2.096273 2.704834 3.730222 3.125116 1.695459 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 -1.273057 -0.797693 0.226111 2 6 0 -0.238479 -1.388145 -0.499333 3 6 0 -0.499632 1.378390 -0.462571 4 6 0 -1.401283 0.588284 0.241718 5 1 0 -0.497879 2.464766 -0.377088 6 1 0 -0.034467 -2.457783 -0.451200 7 6 0 1.418127 0.792115 0.210331 8 1 0 2.105969 1.348063 -0.447259 9 1 0 1.323364 1.275690 1.199817 10 6 0 1.488018 -0.614463 0.247931 11 1 0 2.242022 -1.131445 -0.368332 12 1 0 1.438584 -1.032452 1.271521 13 1 0 -2.169749 1.050616 0.871890 14 1 0 -1.937138 -1.408562 0.847404 15 1 0 0.220553 0.915138 -1.142231 16 1 0 0.346573 -0.774966 -1.189645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6593677 3.7226370 2.3833301 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 142.6239651315 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998642 -0.004270 -0.001207 -0.051914 Ang= -5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.156872439952 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0073 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=3.78D-01 Max=3.62D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.70D-02 Max=2.43D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.13D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.02D-03 Max=8.62D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.09D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.87D-06 Max=1.08D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.90D-06 Max=1.44D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.95D-07 Max=2.01D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.40D-08 Max=1.80D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.53D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014250543 -0.004427368 -0.002390349 2 6 -0.009942522 0.003424234 0.023036320 3 6 -0.006787413 -0.007927673 0.019053817 4 6 0.006461636 0.013170774 -0.002550905 5 1 -0.001307274 0.002519717 -0.001690626 6 1 0.000269146 -0.003923984 -0.003626131 7 6 0.009157823 -0.007656930 0.040698477 8 1 -0.003711256 -0.000555467 -0.010410367 9 1 -0.005916766 0.001999756 -0.006934741 10 6 -0.002547961 0.015338226 0.036225422 11 1 -0.002038054 -0.002539258 -0.008913699 12 1 -0.002237551 -0.007213498 -0.006828162 13 1 -0.002692266 0.000948296 -0.000603147 14 1 -0.000959169 -0.002753299 -0.000418367 15 1 -0.000963303 0.011176756 -0.036145651 16 1 0.008964386 -0.011580283 -0.038501889 ------------------------------------------------------------------- Cartesian Forces: Max 0.040698477 RMS 0.013311529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022259534 RMS 0.006460019 Search for a saddle point. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.32665 -0.00316 0.00599 0.01377 0.01906 Eigenvalues --- 0.02154 0.02202 0.02528 0.02628 0.02975 Eigenvalues --- 0.03161 0.03628 0.04414 0.04827 0.05152 Eigenvalues --- 0.05456 0.07140 0.09128 0.09663 0.09736 Eigenvalues --- 0.10273 0.10672 0.11510 0.11593 0.11709 Eigenvalues --- 0.12082 0.18312 0.21741 0.33192 0.33721 Eigenvalues --- 0.34101 0.34157 0.35837 0.36746 0.36908 Eigenvalues --- 0.37408 0.37758 0.38574 0.51876 0.59311 Eigenvalues --- 0.59986 0.77277 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R1 1 -0.53642 -0.47882 0.22961 -0.20986 0.18135 R2 R13 R6 D2 D10 1 -0.17878 -0.17759 0.16700 -0.16414 -0.16187 RFO step: Lambda0=2.332397740D-05 Lambda=-3.71369767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.05009111 RMS(Int)= 0.00233684 Iteration 2 RMS(Cart)= 0.00314273 RMS(Int)= 0.00084822 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00084820 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 -0.00821 0.00000 -0.01492 -0.01580 2.61985 R2 2.63047 0.01210 0.00000 0.00557 0.00550 2.63597 R3 2.07024 0.00267 0.00000 0.00303 0.00303 2.07327 R4 2.05977 0.00307 0.00000 0.00032 0.00032 2.06009 R5 2.06561 0.00237 0.00000 0.00274 0.00196 2.06757 R6 2.62751 -0.00774 0.00000 -0.00147 -0.00066 2.62685 R7 2.05930 0.00271 0.00000 0.00520 0.00520 2.06450 R8 2.06595 0.00206 0.00000 -0.00210 -0.00126 2.06469 R9 2.07130 0.00267 0.00000 0.00221 0.00221 2.07351 R10 2.08267 -0.00074 0.00000 -0.00017 -0.00017 2.08250 R11 2.08890 -0.00068 0.00000 0.00121 0.00121 2.09011 R12 2.66227 0.00265 0.00000 -0.01402 -0.01395 2.64833 R13 3.42178 0.02131 0.00000 0.20474 0.20490 3.62668 R14 2.08348 -0.00048 0.00000 -0.00395 -0.00395 2.07953 R15 2.09145 -0.00070 0.00000 -0.00471 -0.00471 2.08675 R16 3.48206 0.02226 0.00000 0.07121 0.07106 3.55312 A1 2.08942 0.00603 0.00000 0.00271 0.00148 2.09089 A2 2.10432 -0.00380 0.00000 0.00073 0.00129 2.10561 A3 2.08633 -0.00250 0.00000 -0.00423 -0.00362 2.08271 A4 2.13095 0.00050 0.00000 0.00503 0.00546 2.13641 A5 2.08062 -0.00209 0.00000 0.00075 -0.00145 2.07918 A6 2.06941 0.00127 0.00000 -0.00234 -0.00191 2.06750 A7 2.12681 0.00105 0.00000 -0.00724 -0.01004 2.11678 A8 2.09589 -0.00187 0.00000 0.01722 0.01624 2.11214 A9 2.06024 0.00076 0.00000 -0.01245 -0.01518 2.04506 A10 2.09484 0.00614 0.00000 0.00651 0.00697 2.10181 A11 2.08405 -0.00263 0.00000 -0.00332 -0.00363 2.08042 A12 2.10154 -0.00377 0.00000 -0.00436 -0.00462 2.09692 A13 1.94650 0.00078 0.00000 0.00245 0.00270 1.94920 A14 2.08129 0.00375 0.00000 0.00269 0.00216 2.08344 A15 1.50356 -0.00662 0.00000 -0.04364 -0.04345 1.46011 A16 2.00109 0.00193 0.00000 0.00657 0.00649 2.00758 A17 2.19226 -0.00703 0.00000 0.02779 0.02734 2.21959 A18 1.69167 0.00487 0.00000 -0.00391 -0.00375 1.68792 A19 2.07964 0.00370 0.00000 0.01828 0.01808 2.09772 A20 1.98181 0.00119 0.00000 0.02536 0.02478 2.00659 A21 1.60622 0.00759 0.00000 0.02732 0.02753 1.63374 A22 1.95024 0.00104 0.00000 0.01677 0.01422 1.96446 A23 1.51749 -0.00683 0.00000 -0.03695 -0.03774 1.47975 A24 2.29293 -0.00804 0.00000 -0.07018 -0.06999 2.22294 A25 1.57089 -0.01437 0.00000 -0.16822 -0.16627 1.40462 A26 1.45827 -0.01379 0.00000 0.04303 0.04140 1.49967 D1 3.02159 -0.00416 0.00000 -0.04402 -0.04441 2.97718 D2 -0.19239 -0.00932 0.00000 0.01220 0.01251 -0.17989 D3 -0.03483 -0.00039 0.00000 -0.03311 -0.03325 -0.06808 D4 3.03437 -0.00555 0.00000 0.02311 0.02367 3.05804 D5 -0.00120 -0.00018 0.00000 0.01384 0.01433 0.01313 D6 -3.06334 0.00365 0.00000 0.03077 0.03109 -3.03224 D7 3.05611 -0.00398 0.00000 0.00328 0.00355 3.05966 D8 -0.00603 -0.00016 0.00000 0.02021 0.02032 0.01429 D9 1.65348 -0.00759 0.00000 -0.06168 -0.06269 1.59079 D10 -1.55794 -0.01260 0.00000 -0.00716 -0.00773 -1.56566 D11 -3.01226 0.00494 0.00000 -0.01811 -0.01830 -3.03056 D12 0.04907 0.00113 0.00000 -0.03516 -0.03517 0.01390 D13 0.15304 0.00796 0.00000 0.10724 0.10754 0.26058 D14 -3.06881 0.00415 0.00000 0.09020 0.09066 -2.97815 D15 -1.58451 0.00686 0.00000 -0.06283 -0.06362 -1.64813 D16 1.57989 0.00976 0.00000 0.05775 0.05718 1.63708 D17 0.01867 0.00084 0.00000 -0.02828 -0.02864 -0.00998 D18 2.37303 0.00833 0.00000 0.05158 0.05177 2.42480 D19 -1.51084 0.00439 0.00000 -0.00141 -0.00116 -1.51199 D20 -2.35557 -0.00760 0.00000 -0.04420 -0.04443 -2.40000 D21 -0.00122 -0.00011 0.00000 0.03566 0.03599 0.03477 D22 2.39811 -0.00405 0.00000 -0.01732 -0.01694 2.38117 D23 1.57991 -0.00363 0.00000 -0.08043 -0.08053 1.49937 D24 -2.34892 0.00385 0.00000 -0.00056 -0.00012 -2.34904 D25 0.05041 -0.00008 0.00000 -0.05355 -0.05305 -0.00264 D26 -2.17684 0.00026 0.00000 0.03038 0.03111 -2.14573 D27 -0.19004 -0.00546 0.00000 0.00734 0.00731 -0.18274 D28 2.02903 -0.00280 0.00000 0.03207 0.03260 2.06163 D29 -2.16305 0.00300 0.00000 0.04709 0.04810 -2.11495 D30 2.04151 -0.00031 0.00000 0.03031 0.03208 2.07359 D31 0.00695 0.00785 0.00000 0.06920 0.06800 0.07495 Item Value Threshold Converged? Maximum Force 0.022260 0.000450 NO RMS Force 0.006460 0.000300 NO Maximum Displacement 0.206362 0.001800 NO RMS Displacement 0.051667 0.001200 NO Predicted change in Energy=-1.210846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038536 0.725337 -0.012905 2 6 0 1.332610 0.552354 -0.122658 3 6 0 0.245980 3.118765 -0.192969 4 6 0 -0.579483 2.010772 -0.040487 5 1 0 -0.147835 4.134733 -0.113953 6 1 0 1.815033 -0.411146 0.042760 7 6 0 1.565597 3.008475 1.365775 8 1 0 2.225938 3.862172 1.143098 9 1 0 0.829161 3.255987 2.152998 10 6 0 2.111581 1.720428 1.448578 11 1 0 3.188209 1.564055 1.283081 12 1 0 1.714367 1.097648 2.269403 13 1 0 -1.651673 2.144539 0.150527 14 1 0 -0.695969 -0.130256 0.185662 15 1 0 1.278867 3.008944 -0.531843 16 1 0 1.956848 1.407382 -0.398942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386365 0.000000 3 C 2.416996 2.787861 0.000000 4 C 1.394893 2.406207 1.390068 0.000000 5 H 3.412644 3.876239 1.092486 2.168624 0.000000 6 H 2.174950 1.090151 3.870112 3.406805 4.954032 7 C 3.112349 2.881361 2.045296 2.752154 2.528617 8 H 4.037811 3.654458 2.501592 3.563557 2.699864 9 H 3.442125 3.569552 2.421258 2.888982 2.620264 10 C 2.783728 2.107125 2.851400 3.089245 3.657230 11 H 3.576998 2.538285 3.640406 4.018320 4.437261 12 H 2.901761 2.482950 3.507755 3.380996 4.286265 13 H 2.154776 3.393468 2.160600 1.097257 2.508456 14 H 1.097126 2.162441 3.403934 2.156087 4.310493 15 H 2.686952 2.491015 1.092589 2.165928 1.864809 16 H 2.143774 1.094111 2.428646 2.631643 3.456784 6 7 8 9 10 6 H 0.000000 7 C 3.675105 0.000000 8 H 4.431798 1.102014 0.000000 9 H 4.344297 1.106038 1.827113 0.000000 10 C 2.570579 1.401434 2.166440 2.121026 0.000000 11 H 2.706554 2.173950 2.495376 3.030594 1.100441 12 H 2.691567 2.118946 3.028673 2.335716 1.104259 13 H 4.308270 3.545989 4.355609 3.376350 4.003359 14 H 2.530702 4.044623 5.039217 4.202746 3.591981 15 H 3.509225 1.919158 2.104844 2.733429 2.505145 16 H 1.876768 2.414705 2.911406 3.346852 1.880231 11 12 13 14 15 11 H 0.000000 12 H 1.833733 0.000000 13 H 5.004408 4.112888 0.000000 14 H 4.377427 3.414594 2.467650 0.000000 15 H 3.004537 3.419019 3.130638 3.777482 0.000000 16 H 2.090454 2.697183 3.723808 3.121463 1.744225 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 -1.372732 -0.619982 0.236440 2 6 0 -0.470873 -1.374679 -0.497788 3 6 0 -0.268718 1.405809 -0.484112 4 6 0 -1.265045 0.770699 0.248184 5 1 0 -0.106158 2.483255 -0.405315 6 1 0 -0.418975 -2.460866 -0.420755 7 6 0 1.482725 0.618082 0.219569 8 1 0 2.214277 1.103704 -0.446341 9 1 0 1.438344 1.112800 1.207802 10 6 0 1.406294 -0.780869 0.252950 11 1 0 2.064991 -1.386509 -0.387588 12 1 0 1.276430 -1.216730 1.259204 13 1 0 -1.916507 1.352452 0.912362 14 1 0 -2.115343 -1.106970 0.880689 15 1 0 0.286632 0.872793 -1.259503 16 1 0 0.206403 -0.868278 -1.192004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6043845 3.7769673 2.4092305 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 142.6922924152 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997614 0.005517 -0.002294 0.068782 Ang= 7.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.144962327377 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0068 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.71D-01 Max=3.52D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.68D-02 Max=2.48D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.68D-03 Max=3.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.45D-04 Max=8.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.62D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.45D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.37D-06 Max=4.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=9.96D-07 Max=1.07D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.59D-07 Max=2.37D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.10D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.16D-09 Max=2.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008102230 -0.002356872 -0.002038456 2 6 -0.005974762 0.004585388 0.021202360 3 6 -0.001279918 -0.004753842 0.018925313 4 6 0.003730031 0.007726891 -0.003318750 5 1 -0.001762299 0.001961393 -0.001843537 6 1 0.000373537 -0.003120199 -0.003441468 7 6 0.005154579 -0.003527480 0.033879346 8 1 -0.002345504 -0.000639210 -0.008668725 9 1 -0.004829991 0.001517871 -0.005476206 10 6 -0.001653935 0.011018467 0.031264739 11 1 -0.001710660 -0.001934234 -0.008075252 12 1 -0.001732062 -0.006101396 -0.005945503 13 1 -0.002000766 0.000746241 -0.000545551 14 1 -0.000829962 -0.001964278 -0.000578910 15 1 -0.001818438 0.007587303 -0.032158056 16 1 0.008577919 -0.010746042 -0.033181345 ------------------------------------------------------------------- Cartesian Forces: Max 0.033879346 RMS 0.011225085 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018535990 RMS 0.005328775 Search for a saddle point. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32176 0.00065 0.00606 0.01379 0.01918 Eigenvalues --- 0.02199 0.02238 0.02418 0.02521 0.03031 Eigenvalues --- 0.03192 0.03667 0.04452 0.04787 0.05092 Eigenvalues --- 0.05767 0.07052 0.09255 0.09640 0.09940 Eigenvalues --- 0.10258 0.10528 0.11355 0.11575 0.11712 Eigenvalues --- 0.11989 0.18246 0.21036 0.33179 0.33979 Eigenvalues --- 0.34349 0.34548 0.35946 0.36595 0.37056 Eigenvalues --- 0.37225 0.37652 0.38416 0.52105 0.60478 Eigenvalues --- 0.61298 0.77378 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R13 R16 1 -0.51898 -0.48135 0.23236 -0.21257 -0.19134 R2 R6 D13 R1 D10 1 -0.18405 0.18139 0.16882 0.16714 -0.16136 RFO step: Lambda0=6.974716389D-05 Lambda=-3.02444070D-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)= 0.03565744 RMS(Int)= 0.00134738 Iteration 2 RMS(Cart)= 0.00164443 RMS(Int)= 0.00048151 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00048150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61985 -0.00393 0.00000 -0.00810 -0.00786 2.61199 R2 2.63597 0.00779 0.00000 0.00680 0.00670 2.64267 R3 2.07327 0.00192 0.00000 0.00313 0.00313 2.07640 R4 2.06009 0.00240 0.00000 0.00459 0.00459 2.06468 R5 2.06757 0.00129 0.00000 0.00141 0.00171 2.06928 R6 2.62685 -0.00440 0.00000 -0.01041 -0.01074 2.61611 R7 2.06450 0.00233 0.00000 0.00356 0.00356 2.06806 R8 2.06469 0.00229 0.00000 0.00393 0.00372 2.06841 R9 2.07351 0.00195 0.00000 0.00313 0.00313 2.07664 R10 2.08250 -0.00015 0.00000 -0.00172 -0.00172 2.08078 R11 2.09011 -0.00034 0.00000 -0.00304 -0.00304 2.08707 R12 2.64833 0.00393 0.00000 -0.01538 -0.01528 2.63305 R13 3.62668 0.01841 0.00000 0.17604 0.17594 3.80262 R14 2.07953 -0.00018 0.00000 -0.00108 -0.00108 2.07845 R15 2.08675 -0.00036 0.00000 -0.00194 -0.00194 2.08480 R16 3.55312 0.01854 0.00000 0.19220 0.19232 3.74544 A1 2.09089 0.00465 0.00000 0.00822 0.00901 2.09991 A2 2.10561 -0.00280 0.00000 -0.00367 -0.00411 2.10150 A3 2.08271 -0.00209 0.00000 -0.00575 -0.00618 2.07653 A4 2.13641 0.00023 0.00000 -0.00446 -0.00576 2.13065 A5 2.07918 -0.00097 0.00000 0.01597 0.01640 2.09557 A6 2.06750 0.00067 0.00000 -0.01244 -0.01370 2.05379 A7 2.11678 0.00030 0.00000 -0.00111 -0.00140 2.11538 A8 2.11214 -0.00090 0.00000 0.00490 0.00484 2.11697 A9 2.04506 0.00013 0.00000 -0.00875 -0.00904 2.03602 A10 2.10181 0.00450 0.00000 0.00485 0.00505 2.10686 A11 2.08042 -0.00202 0.00000 -0.00521 -0.00537 2.07505 A12 2.09692 -0.00275 0.00000 -0.00115 -0.00132 2.09561 A13 1.94920 0.00074 0.00000 0.01543 0.01395 1.96315 A14 2.08344 0.00229 0.00000 0.00945 0.00872 2.09216 A15 1.46011 -0.00501 0.00000 -0.04150 -0.04192 1.41819 A16 2.00758 0.00202 0.00000 0.02399 0.02362 2.03120 A17 2.21959 -0.00569 0.00000 -0.04235 -0.04235 2.17724 A18 1.68792 0.00344 0.00000 0.01106 0.01160 1.69952 A19 2.09772 0.00255 0.00000 0.00696 0.00617 2.10389 A20 2.00659 0.00142 0.00000 0.02313 0.02308 2.02967 A21 1.63374 0.00593 0.00000 0.01864 0.01942 1.65317 A22 1.96446 0.00060 0.00000 0.01220 0.01076 1.97522 A23 1.47975 -0.00619 0.00000 -0.05027 -0.05072 1.42903 A24 2.22294 -0.00654 0.00000 -0.03568 -0.03626 2.18668 A25 1.40462 -0.01247 0.00000 -0.05638 -0.05685 1.34777 A26 1.49967 -0.01321 0.00000 -0.08868 -0.08820 1.41147 D1 2.97718 -0.00309 0.00000 0.00169 0.00192 2.97910 D2 -0.17989 -0.00826 0.00000 -0.07015 -0.07014 -0.25002 D3 -0.06808 -0.00002 0.00000 0.01652 0.01666 -0.05142 D4 3.05804 -0.00518 0.00000 -0.05532 -0.05539 3.00265 D5 0.01313 -0.00029 0.00000 -0.00496 -0.00498 0.00814 D6 -3.03224 0.00304 0.00000 0.01304 0.01297 -3.01927 D7 3.05966 -0.00336 0.00000 -0.01950 -0.01942 3.04024 D8 0.01429 -0.00004 0.00000 -0.00150 -0.00146 0.01282 D9 1.59079 -0.00551 0.00000 0.00899 0.00944 1.60023 D10 -1.56566 -0.01047 0.00000 -0.05993 -0.05944 -1.62510 D11 -3.03056 0.00374 0.00000 0.01411 0.01411 -3.01644 D12 0.01390 0.00043 0.00000 -0.00428 -0.00427 0.00963 D13 0.26058 0.00759 0.00000 0.05486 0.05483 0.31540 D14 -2.97815 0.00428 0.00000 0.03647 0.03644 -2.94171 D15 -1.64813 0.00472 0.00000 0.00089 0.00105 -1.64708 D16 1.63708 0.00839 0.00000 0.03945 0.03943 1.67650 D17 -0.00998 0.00036 0.00000 0.00352 0.00360 -0.00637 D18 2.42480 0.00706 0.00000 0.06873 0.06879 2.49359 D19 -1.51199 0.00402 0.00000 0.05074 0.05098 -1.46101 D20 -2.40000 -0.00653 0.00000 -0.06700 -0.06715 -2.46715 D21 0.03477 0.00018 0.00000 -0.00179 -0.00196 0.03281 D22 2.38117 -0.00286 0.00000 -0.01978 -0.01978 2.36139 D23 1.49937 -0.00330 0.00000 -0.03728 -0.03755 1.46183 D24 -2.34904 0.00340 0.00000 0.02793 0.02764 -2.32139 D25 -0.00264 0.00036 0.00000 0.00994 0.00983 0.00719 D26 -2.14573 0.00008 0.00000 -0.00563 -0.00609 -2.15182 D27 -0.18274 -0.00396 0.00000 -0.02637 -0.02558 -0.20831 D28 2.06163 -0.00165 0.00000 -0.01145 -0.01110 2.05053 D29 -2.11495 0.00249 0.00000 0.01540 0.01466 -2.10029 D30 2.07359 0.00046 0.00000 0.01070 0.01108 2.08467 D31 0.07495 0.00625 0.00000 0.04400 0.04270 0.11765 Item Value Threshold Converged? Maximum Force 0.018536 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.148054 0.001800 NO RMS Displacement 0.036451 0.001200 NO Predicted change in Energy=-1.290960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014075 0.737317 0.002616 2 6 0 1.350595 0.555712 -0.120594 3 6 0 0.250430 3.132765 -0.201475 4 6 0 -0.561047 2.023855 -0.033114 5 1 0 -0.150769 4.147267 -0.115053 6 1 0 1.824789 -0.413527 0.051013 7 6 0 1.557115 2.999605 1.394703 8 1 0 2.207240 3.853234 1.147555 9 1 0 0.790983 3.256357 2.147624 10 6 0 2.095459 1.716772 1.471844 11 1 0 3.165452 1.547267 1.281858 12 1 0 1.685025 1.061075 2.258433 13 1 0 -1.630889 2.152125 0.182731 14 1 0 -0.669759 -0.113642 0.233426 15 1 0 1.267013 3.038706 -0.596153 16 1 0 1.983131 1.375302 -0.477289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382203 0.000000 3 C 2.418633 2.803231 0.000000 4 C 1.398440 2.411943 1.384385 0.000000 5 H 3.414717 3.892736 1.094369 2.164236 0.000000 6 H 2.169839 1.092580 3.888256 3.411761 4.973051 7 C 3.086177 2.882948 2.067109 2.734475 2.552128 8 H 3.994254 3.635340 2.483559 3.521934 2.690881 9 H 3.405106 3.570919 2.413657 2.846518 2.607743 10 C 2.751018 2.106833 2.865164 3.068586 3.670298 11 H 3.521629 2.498751 3.634753 3.980336 4.439446 12 H 2.842617 2.454997 3.521521 3.350070 4.304434 13 H 2.155971 3.395554 2.156069 1.098911 2.502003 14 H 1.098784 2.157591 3.402212 2.156793 4.306522 15 H 2.701130 2.529506 1.094558 2.165349 1.862919 16 H 2.150853 1.095016 2.483345 2.662847 3.516892 6 7 8 9 10 6 H 0.000000 7 C 3.677855 0.000000 8 H 4.421981 1.101103 0.000000 9 H 4.351158 1.104432 1.833626 0.000000 10 C 2.574917 1.393350 2.163822 2.128064 0.000000 11 H 2.675270 2.169969 2.500737 3.051007 1.099869 12 H 2.658324 2.126097 3.050067 2.372942 1.103230 13 H 4.305999 3.514323 4.307655 3.308413 3.966991 14 H 2.519122 3.999980 4.984863 4.141838 3.539849 15 H 3.556381 2.012261 2.141962 2.793257 2.590453 16 H 1.871920 2.514796 2.971614 3.442347 1.982004 11 12 13 14 15 11 H 0.000000 12 H 1.838952 0.000000 13 H 4.957703 4.061307 0.000000 14 H 4.308906 3.320486 2.461715 0.000000 15 H 3.058658 3.497774 3.128981 3.791647 0.000000 16 H 2.126511 2.769798 3.755026 3.124084 1.814902 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 -1.338955 -0.639189 0.247257 2 6 0 -0.452250 -1.384850 -0.506554 3 6 0 -0.296667 1.414027 -0.492831 4 6 0 -1.257130 0.756822 0.256912 5 1 0 -0.148997 2.494680 -0.403247 6 1 0 -0.390833 -2.472451 -0.422384 7 6 0 1.474250 0.629689 0.229392 8 1 0 2.170600 1.131930 -0.460012 9 1 0 1.399223 1.144876 1.203416 10 6 0 1.409305 -0.761844 0.258442 11 1 0 2.044428 -1.365054 -0.406739 12 1 0 1.256462 -1.223333 1.248787 13 1 0 -1.894859 1.321261 0.951402 14 1 0 -2.047047 -1.135605 0.925122 15 1 0 0.220201 0.914552 -1.318319 16 1 0 0.159498 -0.898786 -1.273735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343774 3.8199615 2.4279714 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 142.6395435361 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000836 -0.003283 -0.006417 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.132074807627 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.62D-01 Max=3.71D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.70D-02 Max=2.55D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.37D-03 Max=3.21D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.34D-04 Max=6.97D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.36D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.09D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.86D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-06 Max=9.99D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.11D-07 Max=1.84D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.50D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004118761 -0.001553115 -0.002398752 2 6 -0.002727539 0.005109371 0.016666293 3 6 0.000953550 -0.003005498 0.013801194 4 6 0.001689094 0.003834547 -0.002744441 5 1 -0.001226535 0.001105249 -0.001340702 6 1 -0.000117596 -0.002211836 -0.002812410 7 6 0.004829607 -0.001836988 0.027565526 8 1 -0.001732964 -0.000742494 -0.007117959 9 1 -0.003740491 0.000960183 -0.004406233 10 6 -0.000572234 0.007832020 0.025835960 11 1 -0.001306484 -0.001145369 -0.006508859 12 1 -0.001287797 -0.004387939 -0.004580873 13 1 -0.001233190 0.000386774 -0.000553935 14 1 -0.000509507 -0.001206630 -0.000511142 15 1 -0.002441925 0.005578224 -0.024613752 16 1 0.005305250 -0.008716499 -0.026279916 ------------------------------------------------------------------- Cartesian Forces: Max 0.027565526 RMS 0.008794485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015851270 RMS 0.003912768 Search for a saddle point. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30113 0.00364 0.00788 0.01371 0.01939 Eigenvalues --- 0.02220 0.02265 0.02298 0.02446 0.03090 Eigenvalues --- 0.03163 0.03674 0.04360 0.04745 0.05048 Eigenvalues --- 0.06175 0.06979 0.09363 0.09655 0.09798 Eigenvalues --- 0.09924 0.10334 0.11282 0.11514 0.11947 Eigenvalues --- 0.12168 0.18149 0.19676 0.33003 0.34200 Eigenvalues --- 0.34512 0.34912 0.35940 0.36490 0.36940 Eigenvalues --- 0.37225 0.37473 0.38084 0.52292 0.61736 Eigenvalues --- 0.62730 0.77302 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R13 R16 1 -0.49992 -0.47731 0.23436 -0.22066 -0.20224 R2 R6 D13 R1 D2 1 -0.19096 0.17886 0.17811 0.16919 -0.16676 RFO step: Lambda0=2.560841425D-06 Lambda=-2.14988068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03296102 RMS(Int)= 0.00117260 Iteration 2 RMS(Cart)= 0.00141729 RMS(Int)= 0.00038974 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00038973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61199 -0.00196 0.00000 -0.00371 -0.00357 2.60842 R2 2.64267 0.00426 0.00000 0.00259 0.00248 2.64515 R3 2.07640 0.00113 0.00000 0.00220 0.00220 2.07860 R4 2.06468 0.00147 0.00000 0.00365 0.00365 2.06833 R5 2.06928 0.00107 0.00000 0.00141 0.00163 2.07091 R6 2.61611 -0.00195 0.00000 -0.00509 -0.00534 2.61077 R7 2.06806 0.00137 0.00000 0.00273 0.00273 2.07078 R8 2.06841 0.00144 0.00000 0.00263 0.00249 2.07091 R9 2.07664 0.00114 0.00000 0.00216 0.00216 2.07880 R10 2.08078 0.00000 0.00000 -0.00102 -0.00102 2.07976 R11 2.08707 -0.00019 0.00000 -0.00287 -0.00287 2.08421 R12 2.63305 0.00261 0.00000 -0.00975 -0.00964 2.62341 R13 3.80262 0.01523 0.00000 0.17821 0.17817 3.98079 R14 2.07845 0.00003 0.00000 -0.00035 -0.00035 2.07810 R15 2.08480 -0.00018 0.00000 -0.00203 -0.00203 2.08277 R16 3.74544 0.01585 0.00000 0.19574 0.19580 3.94124 A1 2.09991 0.00301 0.00000 0.00576 0.00622 2.10612 A2 2.10150 -0.00178 0.00000 -0.00342 -0.00370 2.09780 A3 2.07653 -0.00142 0.00000 -0.00394 -0.00422 2.07231 A4 2.13065 -0.00022 0.00000 -0.00636 -0.00762 2.12303 A5 2.09557 -0.00010 0.00000 0.01249 0.01237 2.10794 A6 2.05379 -0.00003 0.00000 -0.01188 -0.01308 2.04071 A7 2.11538 0.00004 0.00000 -0.00299 -0.00337 2.11201 A8 2.11697 -0.00044 0.00000 0.00346 0.00322 2.12019 A9 2.03602 -0.00013 0.00000 -0.00824 -0.00861 2.02741 A10 2.10686 0.00287 0.00000 0.00322 0.00325 2.11012 A11 2.07505 -0.00140 0.00000 -0.00362 -0.00371 2.07134 A12 2.09561 -0.00168 0.00000 -0.00138 -0.00147 2.09414 A13 1.96315 0.00057 0.00000 0.01529 0.01408 1.97723 A14 2.09216 0.00138 0.00000 0.00435 0.00371 2.09587 A15 1.41819 -0.00397 0.00000 -0.04163 -0.04197 1.37623 A16 2.03120 0.00165 0.00000 0.02164 0.02125 2.05246 A17 2.17724 -0.00416 0.00000 -0.03632 -0.03631 2.14094 A18 1.69952 0.00225 0.00000 0.00874 0.00919 1.70871 A19 2.10389 0.00142 0.00000 0.00135 0.00073 2.10462 A20 2.02967 0.00137 0.00000 0.02153 0.02143 2.05110 A21 1.65317 0.00388 0.00000 0.01526 0.01581 1.66898 A22 1.97522 0.00038 0.00000 0.01170 0.01059 1.98581 A23 1.42903 -0.00468 0.00000 -0.04610 -0.04643 1.38260 A24 2.18668 -0.00469 0.00000 -0.03212 -0.03250 2.15419 A25 1.34777 -0.00771 0.00000 -0.06076 -0.06108 1.28669 A26 1.41147 -0.00853 0.00000 -0.08554 -0.08509 1.32638 D1 2.97910 -0.00149 0.00000 0.00098 0.00109 2.98019 D2 -0.25002 -0.00633 0.00000 -0.07881 -0.07881 -0.32883 D3 -0.05142 0.00054 0.00000 0.01794 0.01799 -0.03342 D4 3.00265 -0.00430 0.00000 -0.06184 -0.06190 2.94074 D5 0.00814 -0.00021 0.00000 -0.00314 -0.00319 0.00495 D6 -3.01927 0.00198 0.00000 0.01482 0.01476 -3.00451 D7 3.04024 -0.00224 0.00000 -0.01985 -0.01983 3.02041 D8 0.01282 -0.00005 0.00000 -0.00189 -0.00188 0.01094 D9 1.60023 -0.00231 0.00000 0.02244 0.02273 1.62296 D10 -1.62510 -0.00694 0.00000 -0.05369 -0.05333 -1.67843 D11 -3.01644 0.00223 0.00000 0.01325 0.01327 -3.00317 D12 0.00963 0.00003 0.00000 -0.00506 -0.00505 0.00458 D13 0.31540 0.00560 0.00000 0.06353 0.06348 0.37889 D14 -2.94171 0.00341 0.00000 0.04522 0.04516 -2.89655 D15 -1.64708 0.00212 0.00000 -0.01202 -0.01188 -1.65895 D16 1.67650 0.00532 0.00000 0.03560 0.03556 1.71206 D17 -0.00637 0.00035 0.00000 0.00418 0.00425 -0.00212 D18 2.49359 0.00566 0.00000 0.06510 0.06514 2.55873 D19 -1.46101 0.00350 0.00000 0.04878 0.04894 -1.41207 D20 -2.46715 -0.00531 0.00000 -0.06420 -0.06431 -2.53146 D21 0.03281 -0.00001 0.00000 -0.00329 -0.00342 0.02939 D22 2.36139 -0.00217 0.00000 -0.01960 -0.01962 2.34177 D23 1.46183 -0.00287 0.00000 -0.03867 -0.03885 1.42298 D24 -2.32139 0.00244 0.00000 0.02224 0.02204 -2.29935 D25 0.00719 0.00028 0.00000 0.00592 0.00584 0.01303 D26 -2.15182 -0.00026 0.00000 -0.00675 -0.00713 -2.15895 D27 -0.20831 -0.00273 0.00000 -0.02043 -0.01982 -0.22813 D28 2.05053 -0.00118 0.00000 -0.00766 -0.00742 2.04311 D29 -2.10029 0.00166 0.00000 0.01142 0.01090 -2.08939 D30 2.08467 0.00074 0.00000 0.01242 0.01274 2.09741 D31 0.11765 0.00424 0.00000 0.03514 0.03416 0.15181 Item Value Threshold Converged? Maximum Force 0.015851 0.000450 NO RMS Force 0.003913 0.000300 NO Maximum Displacement 0.143554 0.001800 NO RMS Displacement 0.033640 0.001200 NO Predicted change in Energy=-9.614853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006558 0.748144 0.013444 2 6 0 1.367775 0.560628 -0.117673 3 6 0 0.258305 3.144490 -0.206606 4 6 0 -0.544327 2.034270 -0.028019 5 1 0 -0.149477 4.157131 -0.111340 6 1 0 1.832802 -0.414173 0.059721 7 6 0 1.547186 2.992400 1.424342 8 1 0 2.188919 3.842775 1.148155 9 1 0 0.757447 3.258689 2.146716 10 6 0 2.080740 1.712865 1.497438 11 1 0 3.144076 1.536711 1.279281 12 1 0 1.663355 1.029574 2.254833 13 1 0 -1.611110 2.159552 0.209467 14 1 0 -0.646175 -0.098638 0.271877 15 1 0 1.252681 3.064721 -0.660258 16 1 0 2.001941 1.341049 -0.553254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380314 0.000000 3 C 2.419561 2.813393 0.000000 4 C 1.399755 2.415740 1.381557 0.000000 5 H 3.414837 3.903451 1.095811 2.160877 0.000000 6 H 2.165246 1.094511 3.900520 3.413695 4.985530 7 C 3.066081 2.885051 2.084308 2.720624 2.567797 8 H 3.953102 3.612353 2.459726 3.482056 2.674555 9 H 3.378982 3.574842 2.408383 2.814834 2.593940 10 C 2.726748 2.108211 2.876558 3.053080 3.679194 11 H 3.473932 2.461598 3.622222 3.944733 4.432597 12 H 2.801429 2.436404 3.536343 3.330869 4.320503 13 H 2.155770 3.396665 2.153586 1.100054 2.495919 14 H 1.099949 2.154618 3.400723 2.156295 4.301760 15 H 2.715369 2.564787 1.095877 2.165824 1.860300 16 H 2.157368 1.095880 2.532357 2.690708 3.571303 6 7 8 9 10 6 H 0.000000 7 C 3.680830 0.000000 8 H 4.408301 1.100563 0.000000 9 H 4.359111 1.102915 1.840488 0.000000 10 C 2.579301 1.388248 2.161069 2.135939 0.000000 11 H 2.648153 2.165671 2.499490 3.068167 1.099685 12 H 2.632800 2.134455 3.068397 2.408591 1.102155 13 H 4.301977 3.484880 4.260821 3.251322 3.935499 14 H 2.507968 3.961506 4.933596 4.093510 3.495656 15 H 3.599669 2.106542 2.179969 2.856918 2.677471 16 H 1.866855 2.616228 3.031236 3.537788 2.085616 11 12 13 14 15 11 H 0.000000 12 H 1.844295 0.000000 13 H 4.913677 4.022746 0.000000 14 H 4.249145 3.246369 2.456505 0.000000 15 H 3.110306 3.578860 3.126827 3.805440 0.000000 16 H 2.168165 2.845525 3.782304 3.125070 1.882522 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 -1.309453 -0.657266 0.258307 2 6 0 -0.433101 -1.393339 -0.513361 3 6 0 -0.323089 1.417871 -0.500092 4 6 0 -1.252160 0.741292 0.266569 5 1 0 -0.189296 2.500829 -0.399569 6 1 0 -0.361949 -2.481663 -0.421475 7 6 0 1.466572 0.644303 0.236823 8 1 0 2.122912 1.159082 -0.481132 9 1 0 1.368289 1.177194 1.197442 10 6 0 1.415951 -0.742780 0.262741 11 1 0 2.026519 -1.338058 -0.431634 12 1 0 1.252016 -1.228238 1.238549 13 1 0 -1.874311 1.290884 0.988368 14 1 0 -1.982264 -1.163148 0.966329 15 1 0 0.145248 0.952265 -1.374631 16 1 0 0.104515 -0.929630 -1.348165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4773456 3.8500942 2.4436279 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 142.5709593370 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000594 -0.003953 -0.006682 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.122476802828 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0057 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=3.61D-01 Max=3.95D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.60D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.17D-03 Max=3.38D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=6.74D-04 Max=6.60D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.13D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.95D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.19D-06 Max=4.33D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=6.96D-07 Max=5.43D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=1.56D-07 Max=1.28D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-08 Max=7.78D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001756325 -0.001144016 -0.002284618 2 6 -0.000908523 0.004675397 0.012204419 3 6 0.001817585 -0.001858898 0.009681597 4 6 0.000483476 0.001697961 -0.002073995 5 1 -0.000825159 0.000575562 -0.000869411 6 1 -0.000307801 -0.001481896 -0.002002662 7 6 0.003867667 -0.000641320 0.020418158 8 1 -0.001194644 -0.000683030 -0.005205348 9 1 -0.002653610 0.000501801 -0.003224795 10 6 0.000135939 0.005102930 0.019218755 11 1 -0.000919111 -0.000597945 -0.004689885 12 1 -0.000913837 -0.002872290 -0.003226027 13 1 -0.000729258 0.000204010 -0.000541608 14 1 -0.000282729 -0.000725269 -0.000457074 15 1 -0.002320469 0.003857071 -0.017708998 16 1 0.002994149 -0.006610069 -0.019238508 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418158 RMS 0.006410632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012152453 RMS 0.002734175 Search for a saddle point. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28078 0.00392 0.01097 0.01364 0.01946 Eigenvalues --- 0.02180 0.02217 0.02250 0.02449 0.03104 Eigenvalues --- 0.03179 0.03700 0.04290 0.04638 0.05201 Eigenvalues --- 0.06574 0.06922 0.08972 0.09437 0.09851 Eigenvalues --- 0.09907 0.10388 0.11138 0.11570 0.12249 Eigenvalues --- 0.12561 0.18192 0.18473 0.32829 0.34361 Eigenvalues --- 0.34658 0.35154 0.35842 0.36520 0.36770 Eigenvalues --- 0.37317 0.37424 0.37817 0.52515 0.62458 Eigenvalues --- 0.63538 0.77286 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R13 R16 1 0.47899 0.46665 -0.23623 0.23199 0.21784 R2 D13 D2 R6 R1 1 0.19561 -0.18853 0.18057 -0.17798 -0.17202 RFO step: Lambda0=3.913200969D-06 Lambda=-1.35073816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03097691 RMS(Int)= 0.00113059 Iteration 2 RMS(Cart)= 0.00128600 RMS(Int)= 0.00034656 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00034656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60842 -0.00079 0.00000 -0.00089 -0.00080 2.60762 R2 2.64515 0.00225 0.00000 0.00005 -0.00004 2.64511 R3 2.07860 0.00062 0.00000 0.00161 0.00161 2.08021 R4 2.06833 0.00086 0.00000 0.00311 0.00311 2.07143 R5 2.07091 0.00091 0.00000 0.00220 0.00237 2.07328 R6 2.61077 -0.00060 0.00000 -0.00185 -0.00203 2.60874 R7 2.07078 0.00076 0.00000 0.00225 0.00225 2.07303 R8 2.07091 0.00098 0.00000 0.00266 0.00256 2.07347 R9 2.07880 0.00061 0.00000 0.00156 0.00156 2.08036 R10 2.07976 0.00008 0.00000 -0.00053 -0.00053 2.07923 R11 2.08421 -0.00009 0.00000 -0.00269 -0.00269 2.08152 R12 2.62341 0.00169 0.00000 -0.00607 -0.00598 2.61743 R13 3.98079 0.01148 0.00000 0.18034 0.18035 4.16114 R14 2.07810 0.00014 0.00000 0.00017 0.00017 2.07828 R15 2.08277 -0.00009 0.00000 -0.00200 -0.00200 2.08077 R16 3.94124 0.01215 0.00000 0.19722 0.19724 4.13848 A1 2.10612 0.00185 0.00000 0.00401 0.00416 2.11028 A2 2.09780 -0.00109 0.00000 -0.00330 -0.00344 2.09436 A3 2.07231 -0.00089 0.00000 -0.00278 -0.00293 2.06939 A4 2.12303 -0.00036 0.00000 -0.00798 -0.00922 2.11381 A5 2.10794 0.00004 0.00000 0.00786 0.00721 2.11516 A6 2.04071 -0.00024 0.00000 -0.01189 -0.01309 2.02761 A7 2.11201 -0.00008 0.00000 -0.00463 -0.00507 2.10694 A8 2.12019 -0.00031 0.00000 0.00137 0.00087 2.12106 A9 2.02741 -0.00015 0.00000 -0.00824 -0.00867 2.01874 A10 2.11012 0.00176 0.00000 0.00228 0.00215 2.11226 A11 2.07134 -0.00091 0.00000 -0.00261 -0.00261 2.06873 A12 2.09414 -0.00100 0.00000 -0.00174 -0.00175 2.09239 A13 1.97723 0.00042 0.00000 0.01496 0.01393 1.99116 A14 2.09587 0.00078 0.00000 0.00100 0.00048 2.09635 A15 1.37623 -0.00285 0.00000 -0.04007 -0.04036 1.33587 A16 2.05246 0.00113 0.00000 0.01918 0.01876 2.07121 A17 2.14094 -0.00277 0.00000 -0.03287 -0.03282 2.10812 A18 1.70871 0.00138 0.00000 0.00708 0.00746 1.71617 A19 2.10462 0.00073 0.00000 -0.00217 -0.00258 2.10204 A20 2.05110 0.00100 0.00000 0.01919 0.01906 2.07016 A21 1.66898 0.00239 0.00000 0.01451 0.01490 1.68388 A22 1.98581 0.00026 0.00000 0.01129 0.01038 1.99619 A23 1.38260 -0.00319 0.00000 -0.04138 -0.04162 1.34098 A24 2.15419 -0.00312 0.00000 -0.03138 -0.03161 2.12258 A25 1.28669 -0.00436 0.00000 -0.06347 -0.06372 1.22298 A26 1.32638 -0.00496 0.00000 -0.08312 -0.08279 1.24359 D1 2.98019 -0.00064 0.00000 -0.00225 -0.00223 2.97796 D2 -0.32883 -0.00467 0.00000 -0.09004 -0.09001 -0.41883 D3 -0.03342 0.00068 0.00000 0.01683 0.01680 -0.01662 D4 2.94074 -0.00336 0.00000 -0.07095 -0.07097 2.86977 D5 0.00495 -0.00012 0.00000 -0.00177 -0.00183 0.00312 D6 -3.00451 0.00125 0.00000 0.01629 0.01623 -2.98828 D7 3.02041 -0.00143 0.00000 -0.02063 -0.02064 2.99977 D8 0.01094 -0.00006 0.00000 -0.00256 -0.00258 0.00836 D9 1.62296 -0.00039 0.00000 0.03590 0.03603 1.65899 D10 -1.67843 -0.00425 0.00000 -0.04764 -0.04738 -1.72581 D11 -3.00317 0.00124 0.00000 0.01479 0.01482 -2.98835 D12 0.00458 -0.00014 0.00000 -0.00356 -0.00354 0.00104 D13 0.37889 0.00402 0.00000 0.07365 0.07356 0.45245 D14 -2.89655 0.00264 0.00000 0.05529 0.05520 -2.84135 D15 -1.65895 0.00047 0.00000 -0.02413 -0.02400 -1.68295 D16 1.71206 0.00312 0.00000 0.03162 0.03156 1.74362 D17 -0.00212 0.00031 0.00000 0.00475 0.00479 0.00266 D18 2.55873 0.00409 0.00000 0.06132 0.06136 2.62009 D19 -1.41207 0.00261 0.00000 0.04436 0.04446 -1.36761 D20 -2.53146 -0.00388 0.00000 -0.06178 -0.06188 -2.59334 D21 0.02939 -0.00010 0.00000 -0.00521 -0.00531 0.02408 D22 2.34177 -0.00158 0.00000 -0.02216 -0.02220 2.31957 D23 1.42298 -0.00217 0.00000 -0.03756 -0.03767 1.38531 D24 -2.29935 0.00161 0.00000 0.01901 0.01890 -2.28045 D25 0.01303 0.00013 0.00000 0.00206 0.00201 0.01503 D26 -2.15895 -0.00041 0.00000 -0.00715 -0.00753 -2.16648 D27 -0.22813 -0.00174 0.00000 -0.01486 -0.01441 -0.24254 D28 2.04311 -0.00086 0.00000 -0.00517 -0.00507 2.03804 D29 -2.08939 0.00113 0.00000 0.01044 0.01014 -2.07925 D30 2.09741 0.00079 0.00000 0.01515 0.01552 2.11293 D31 0.15181 0.00268 0.00000 0.02958 0.02883 0.18064 Item Value Threshold Converged? Maximum Force 0.012152 0.000450 NO RMS Force 0.002734 0.000300 NO Maximum Displacement 0.140035 0.001800 NO RMS Displacement 0.031541 0.001200 NO Predicted change in Energy=-6.541888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023717 0.757728 0.019609 2 6 0 1.383835 0.566248 -0.112730 3 6 0 0.268397 3.154571 -0.208581 4 6 0 -0.529320 2.042759 -0.026208 5 1 0 -0.145468 4.164858 -0.101588 6 1 0 1.838574 -0.413702 0.072918 7 6 0 1.537730 2.986967 1.454638 8 1 0 2.171118 3.832547 1.147331 9 1 0 0.728436 3.260918 2.149818 10 6 0 2.069201 1.709775 1.523703 11 1 0 3.125628 1.531720 1.275171 12 1 0 1.649290 1.002826 2.256032 13 1 0 -1.593129 2.166737 0.228506 14 1 0 -0.625960 -0.085222 0.300882 15 1 0 1.234810 3.089035 -0.724015 16 1 0 2.013836 1.302426 -0.627357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379891 0.000000 3 C 2.420081 2.820072 0.000000 4 C 1.399733 2.418209 1.380485 0.000000 5 H 3.413480 3.910100 1.097001 2.157853 0.000000 6 H 2.160740 1.096154 3.908615 3.413349 4.993003 7 C 3.053039 2.887942 2.098951 2.712403 2.577290 8 H 3.916324 3.588353 2.432796 3.445708 2.652697 9 H 3.361603 3.579095 2.405201 2.793018 2.578690 10 C 2.711586 2.110757 2.886372 3.043915 3.684259 11 H 3.434727 2.427396 3.605403 3.913233 4.419157 12 H 2.775635 2.423242 3.551224 3.322111 4.333356 13 H 2.154793 3.397104 2.152240 1.100880 2.489412 14 H 1.100800 2.152850 3.399365 2.155141 4.296049 15 H 2.730332 2.600064 1.097234 2.166514 1.857411 16 H 2.162368 1.097133 2.579219 2.716085 3.623885 6 7 8 9 10 6 H 0.000000 7 C 3.682962 0.000000 8 H 4.392673 1.100284 0.000000 9 H 4.364488 1.101490 1.847450 0.000000 10 C 2.582077 1.385082 2.158287 2.143763 0.000000 11 H 2.624231 2.161335 2.494240 3.082477 1.099776 12 H 2.609285 2.142777 3.083641 2.440949 1.101094 13 H 4.296446 3.460990 4.217667 3.205984 3.911395 14 H 2.496756 3.930783 4.887641 4.055811 3.461387 15 H 3.642636 2.201979 2.220680 2.923162 2.766009 16 H 1.861773 2.720121 3.094473 3.633269 2.189990 11 12 13 14 15 11 H 0.000000 12 H 1.849700 0.000000 13 H 4.874978 3.997353 0.000000 14 H 4.199780 3.191116 2.451933 0.000000 15 H 3.161830 3.661249 3.123326 3.819527 0.000000 16 H 2.215461 2.921744 3.806538 3.123415 1.951460 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 -1.283683 -0.675961 0.269012 2 6 0 -0.411854 -1.401208 -0.517136 3 6 0 -0.349909 1.418158 -0.505278 4 6 0 -1.251388 0.723382 0.275978 5 1 0 -0.229464 2.502632 -0.392054 6 1 0 -0.328142 -2.489345 -0.414637 7 6 0 1.460123 0.662641 0.242100 8 1 0 2.072021 1.188486 -0.506025 9 1 0 1.342337 1.209289 1.191091 10 6 0 1.427510 -0.721880 0.264241 11 1 0 2.012989 -1.304662 -0.461767 12 1 0 1.261818 -1.230069 1.226892 13 1 0 -1.858751 1.259629 1.021288 14 1 0 -1.921239 -1.191443 1.003561 15 1 0 0.061340 0.988012 -1.427107 16 1 0 0.042305 -0.963316 -1.414739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4319367 3.8662244 2.4541201 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 142.4752399010 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000404 -0.004500 -0.007445 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115939944667 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=3.60D-01 Max=3.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.73D-02 Max=2.65D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.16D-03 Max=3.44D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=6.51D-04 Max=6.66D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.21D-04 Max=1.28D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.93D-05 Max=1.20D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.07D-06 Max=3.70D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=7.37D-07 Max=7.53D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=1.51D-07 Max=1.42D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.89D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.91D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473662 -0.000847796 -0.001693657 2 6 -0.000182102 0.003443248 0.007532148 3 6 0.001628590 -0.001075997 0.005860655 4 6 -0.000125164 0.000609586 -0.001274779 5 1 -0.000474857 0.000265930 -0.000425617 6 1 -0.000265903 -0.000859002 -0.001115067 7 6 0.002657933 0.000017360 0.012847832 8 1 -0.000691147 -0.000467662 -0.003119359 9 1 -0.001634778 0.000175487 -0.002014418 10 6 0.000520067 0.002908906 0.012018729 11 1 -0.000522005 -0.000234528 -0.002777599 12 1 -0.000573114 -0.001600706 -0.001931798 13 1 -0.000391227 0.000103455 -0.000472990 14 1 -0.000135317 -0.000402216 -0.000386028 15 1 -0.001730489 0.002363865 -0.011026510 16 1 0.001445851 -0.004399930 -0.012021543 ------------------------------------------------------------------- Cartesian Forces: Max 0.012847832 RMS 0.004002994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007890296 RMS 0.001672137 Search for a saddle point. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26245 0.00384 0.01301 0.01412 0.01931 Eigenvalues --- 0.02067 0.02168 0.02206 0.02469 0.03071 Eigenvalues --- 0.03230 0.03725 0.04261 0.04520 0.05400 Eigenvalues --- 0.06861 0.06926 0.08449 0.09327 0.09880 Eigenvalues --- 0.10067 0.10441 0.11033 0.11610 0.12728 Eigenvalues --- 0.12929 0.17373 0.18368 0.32624 0.34464 Eigenvalues --- 0.34779 0.35226 0.35734 0.36580 0.36636 Eigenvalues --- 0.37375 0.37445 0.37582 0.52761 0.62848 Eigenvalues --- 0.63935 0.77232 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R16 R12 1 -0.45606 -0.45080 -0.24688 -0.23820 0.23743 D13 R2 D2 R6 R1 1 0.19850 -0.19839 -0.19367 0.17783 0.17488 RFO step: Lambda0=1.183703814D-05 Lambda=-6.49466220D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.03022156 RMS(Int)= 0.00119685 Iteration 2 RMS(Cart)= 0.00126644 RMS(Int)= 0.00034050 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00034050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60762 -0.00012 0.00000 0.00119 0.00125 2.60887 R2 2.64511 0.00115 0.00000 -0.00162 -0.00166 2.64345 R3 2.08021 0.00029 0.00000 0.00122 0.00122 2.08143 R4 2.07143 0.00047 0.00000 0.00289 0.00289 2.07432 R5 2.07328 0.00075 0.00000 0.00328 0.00339 2.07667 R6 2.60874 0.00009 0.00000 0.00044 0.00033 2.60907 R7 2.07303 0.00038 0.00000 0.00204 0.00204 2.07507 R8 2.07347 0.00071 0.00000 0.00331 0.00323 2.07670 R9 2.08036 0.00028 0.00000 0.00117 0.00117 2.08154 R10 2.07923 0.00011 0.00000 -0.00019 -0.00019 2.07904 R11 2.08152 -0.00003 0.00000 -0.00237 -0.00237 2.07915 R12 2.61743 0.00096 0.00000 -0.00358 -0.00353 2.61389 R13 4.16114 0.00741 0.00000 0.18286 0.18289 4.34403 R14 2.07828 0.00016 0.00000 0.00047 0.00047 2.07875 R15 2.08077 -0.00004 0.00000 -0.00180 -0.00180 2.07897 R16 4.13848 0.00789 0.00000 0.19753 0.19750 4.33598 A1 2.11028 0.00102 0.00000 0.00277 0.00263 2.11292 A2 2.09436 -0.00061 0.00000 -0.00327 -0.00328 2.09109 A3 2.06939 -0.00050 0.00000 -0.00198 -0.00199 2.06740 A4 2.11381 -0.00029 0.00000 -0.00955 -0.01074 2.10306 A5 2.11516 -0.00010 0.00000 0.00278 0.00164 2.11680 A6 2.02761 -0.00020 0.00000 -0.01262 -0.01380 2.01381 A7 2.10694 -0.00010 0.00000 -0.00618 -0.00665 2.10029 A8 2.12106 -0.00030 0.00000 -0.00115 -0.00196 2.11910 A9 2.01874 -0.00008 0.00000 -0.00864 -0.00910 2.00964 A10 2.11226 0.00101 0.00000 0.00176 0.00146 2.11373 A11 2.06873 -0.00053 0.00000 -0.00183 -0.00174 2.06699 A12 2.09239 -0.00057 0.00000 -0.00215 -0.00207 2.09031 A13 1.99116 0.00026 0.00000 0.01398 0.01311 2.00427 A14 2.09635 0.00041 0.00000 -0.00084 -0.00120 2.09515 A15 1.33587 -0.00170 0.00000 -0.03512 -0.03535 1.30052 A16 2.07121 0.00058 0.00000 0.01617 0.01568 2.08689 A17 2.10812 -0.00159 0.00000 -0.03135 -0.03126 2.07686 A18 1.71617 0.00075 0.00000 0.00552 0.00584 1.72201 A19 2.10204 0.00036 0.00000 -0.00404 -0.00421 2.09783 A20 2.07016 0.00052 0.00000 0.01615 0.01597 2.08613 A21 1.68388 0.00133 0.00000 0.01656 0.01682 1.70070 A22 1.99619 0.00016 0.00000 0.01051 0.00976 2.00595 A23 1.34098 -0.00179 0.00000 -0.03496 -0.03511 1.30587 A24 2.12258 -0.00183 0.00000 -0.03371 -0.03382 2.08875 A25 1.22298 -0.00189 0.00000 -0.06569 -0.06595 1.15703 A26 1.24359 -0.00220 0.00000 -0.08101 -0.08089 1.16270 D1 2.97796 -0.00023 0.00000 -0.00903 -0.00907 2.96889 D2 -0.41883 -0.00302 0.00000 -0.10217 -0.10206 -0.52090 D3 -0.01662 0.00052 0.00000 0.01095 0.01085 -0.00577 D4 2.86977 -0.00227 0.00000 -0.08219 -0.08214 2.78763 D5 0.00312 -0.00004 0.00000 -0.00090 -0.00096 0.00216 D6 -2.98828 0.00069 0.00000 0.01622 0.01614 -2.97214 D7 2.99977 -0.00079 0.00000 -0.02072 -0.02074 2.97903 D8 0.00836 -0.00006 0.00000 -0.00360 -0.00363 0.00473 D9 1.65899 0.00051 0.00000 0.04815 0.04811 1.70710 D10 -1.72581 -0.00216 0.00000 -0.04033 -0.04013 -1.76594 D11 -2.98835 0.00059 0.00000 0.01869 0.01870 -2.96965 D12 0.00104 -0.00014 0.00000 0.00137 0.00140 0.00244 D13 0.45245 0.00255 0.00000 0.08413 0.08397 0.53641 D14 -2.84135 0.00181 0.00000 0.06681 0.06667 -2.77468 D15 -1.68295 -0.00036 0.00000 -0.03504 -0.03491 -1.71787 D16 1.74362 0.00150 0.00000 0.02697 0.02686 1.77048 D17 0.00266 0.00022 0.00000 0.00392 0.00394 0.00660 D18 2.62009 0.00247 0.00000 0.05489 0.05494 2.67503 D19 -1.36761 0.00152 0.00000 0.03491 0.03498 -1.33263 D20 -2.59334 -0.00237 0.00000 -0.05944 -0.05956 -2.65290 D21 0.02408 -0.00012 0.00000 -0.00847 -0.00856 0.01552 D22 2.31957 -0.00107 0.00000 -0.02845 -0.02852 2.29105 D23 1.38531 -0.00130 0.00000 -0.03363 -0.03369 1.35162 D24 -2.28045 0.00095 0.00000 0.01734 0.01731 -2.26314 D25 0.01503 0.00000 0.00000 -0.00263 -0.00265 0.01239 D26 -2.16648 -0.00040 0.00000 -0.00595 -0.00636 -2.17284 D27 -0.24254 -0.00097 0.00000 -0.00776 -0.00751 -0.25005 D28 2.03804 -0.00062 0.00000 -0.00282 -0.00290 2.03514 D29 -2.07925 0.00079 0.00000 0.01358 0.01355 -2.06570 D30 2.11293 0.00069 0.00000 0.02101 0.02151 2.13444 D31 0.18064 0.00149 0.00000 0.02799 0.02744 0.20807 Item Value Threshold Converged? Maximum Force 0.007890 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.137878 0.001800 NO RMS Displacement 0.030657 0.001200 NO Predicted change in Energy=-3.529712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037337 0.766179 0.021599 2 6 0 1.398176 0.571623 -0.105655 3 6 0 0.280312 3.163443 -0.208099 4 6 0 -0.515946 2.050009 -0.027915 5 1 0 -0.138834 4.170874 -0.084903 6 1 0 1.841305 -0.412531 0.094307 7 6 0 1.529660 2.983316 1.485202 8 1 0 2.153361 3.825054 1.149241 9 1 0 0.702410 3.259913 2.155779 10 6 0 2.062732 1.708529 1.548675 11 1 0 3.112287 1.533189 1.269840 12 1 0 1.643744 0.980404 2.259023 13 1 0 -1.577503 2.174183 0.238512 14 1 0 -0.610181 -0.073128 0.320706 15 1 0 1.212529 3.113250 -0.787867 16 1 0 2.019304 1.255882 -0.700319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380554 0.000000 3 C 2.420470 2.824472 0.000000 4 C 1.398854 2.419820 1.380662 0.000000 5 H 3.410913 3.913750 1.098080 2.154885 0.000000 6 H 2.156141 1.097683 3.913533 3.411110 4.996066 7 C 3.047106 2.892123 2.112010 2.710182 2.580580 8 H 3.886625 3.567896 2.405913 3.414921 2.626188 9 H 3.348994 3.581212 2.403205 2.777910 2.560897 10 C 2.705958 2.114473 2.894831 3.041681 3.684916 11 H 3.406131 2.398910 3.586379 3.887846 4.400284 12 H 2.762698 2.412282 3.565291 3.322409 4.341736 13 H 2.153424 3.397251 2.151644 1.101502 2.482164 14 H 1.101445 2.151972 3.398235 2.153631 4.289317 15 H 2.746827 2.638133 1.098944 2.166941 1.854430 16 H 2.165449 1.098925 2.627767 2.740484 3.678787 6 7 8 9 10 6 H 0.000000 7 C 3.682864 0.000000 8 H 4.378058 1.100180 0.000000 9 H 4.362751 1.100237 1.854121 0.000000 10 C 2.581301 1.383212 2.155792 2.150777 0.000000 11 H 2.604438 2.157304 2.487314 3.094184 1.100027 12 H 2.581723 2.150226 3.095700 2.468387 1.100141 13 H 4.289538 3.444327 4.180209 3.170603 3.896751 14 H 2.485203 3.908557 4.849687 4.024867 3.438993 15 H 3.688458 2.298761 2.268087 2.991118 2.855786 16 H 1.856533 2.828477 3.168515 3.729296 2.294504 11 12 13 14 15 11 H 0.000000 12 H 1.854905 0.000000 13 H 4.844444 3.985475 0.000000 14 H 4.163878 3.153915 2.448035 0.000000 15 H 3.215561 3.744131 3.117624 3.834607 0.000000 16 H 2.270031 2.995770 3.829060 3.118165 2.026910 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 -1.262232 -0.694300 0.279209 2 6 0 -0.389889 -1.408718 -0.517378 3 6 0 -0.375903 1.415707 -0.508803 4 6 0 -1.254277 0.704522 0.284231 5 1 0 -0.266173 2.500660 -0.379902 6 1 0 -0.289568 -2.495317 -0.398440 7 6 0 1.455552 0.683163 0.246009 8 1 0 2.021989 1.220463 -0.529140 9 1 0 1.318411 1.237896 1.186213 10 6 0 1.443662 -0.699911 0.261519 11 1 0 2.004713 -1.266573 -0.496224 12 1 0 1.282469 -1.230095 1.211904 13 1 0 -1.849178 1.229581 1.048241 14 1 0 -1.866538 -1.218364 1.036410 15 1 0 -0.029931 1.022940 -1.475094 16 1 0 -0.027674 -1.003968 -1.472687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3967952 3.8680414 2.4581747 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 142.3437905831 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000197 -0.004825 -0.007776 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112396340347 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=3.81D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.76D-02 Max=2.69D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.28D-03 Max=3.55D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.08D-04 Max=7.31D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.33D-04 Max=1.47D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.95D-05 Max=1.00D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=5.15D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=9.34D-08 Max=1.22D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084482 -0.000444338 -0.000725218 2 6 -0.000182974 0.001458808 0.002789152 3 6 0.000634512 -0.000412441 0.002176056 4 6 -0.000269189 0.000092389 -0.000423316 5 1 -0.000161152 0.000098156 -0.000074726 6 1 -0.000080303 -0.000324116 -0.000302301 7 6 0.001272219 0.000200709 0.005282311 8 1 -0.000210499 -0.000147186 -0.001080633 9 1 -0.000688661 0.000001817 -0.000824816 10 6 0.000535890 0.001144697 0.004866788 11 1 -0.000130840 -0.000018117 -0.000968539 12 1 -0.000235378 -0.000575785 -0.000735170 13 1 -0.000146054 0.000035356 -0.000292738 14 1 -0.000046248 -0.000159127 -0.000244767 15 1 -0.000751481 0.001008424 -0.004543718 16 1 0.000544638 -0.001959245 -0.004898365 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282311 RMS 0.001621160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003457489 RMS 0.000700886 Search for a saddle point. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24666 0.00378 0.01310 0.01582 0.01873 Eigenvalues --- 0.01916 0.02057 0.02210 0.02459 0.03033 Eigenvalues --- 0.03279 0.03742 0.04264 0.04426 0.05608 Eigenvalues --- 0.06867 0.07115 0.08061 0.09126 0.09840 Eigenvalues --- 0.10193 0.10487 0.11065 0.11631 0.13132 Eigenvalues --- 0.13578 0.16341 0.18667 0.32376 0.34497 Eigenvalues --- 0.34869 0.35184 0.35627 0.36523 0.36632 Eigenvalues --- 0.37237 0.37460 0.37511 0.53002 0.63013 Eigenvalues --- 0.64035 0.77085 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R16 R12 1 0.43144 0.43093 0.26514 0.26256 -0.23755 D13 D2 R2 R6 R1 1 -0.20678 0.20486 0.19939 -0.17783 -0.17720 RFO step: Lambda0=9.800057308D-06 Lambda=-1.37470078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02154657 RMS(Int)= 0.00059710 Iteration 2 RMS(Cart)= 0.00061818 RMS(Int)= 0.00015162 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00015162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60887 0.00021 0.00000 0.00205 0.00208 2.61095 R2 2.64345 0.00053 0.00000 -0.00214 -0.00212 2.64133 R3 2.08143 0.00008 0.00000 0.00066 0.00066 2.08209 R4 2.07432 0.00020 0.00000 0.00200 0.00200 2.07632 R5 2.07667 0.00053 0.00000 0.00297 0.00300 2.07966 R6 2.60907 0.00034 0.00000 0.00181 0.00180 2.61087 R7 2.07507 0.00014 0.00000 0.00136 0.00136 2.07643 R8 2.07670 0.00047 0.00000 0.00294 0.00290 2.07960 R9 2.08154 0.00007 0.00000 0.00059 0.00059 2.08213 R10 2.07904 0.00010 0.00000 0.00004 0.00004 2.07908 R11 2.07915 0.00002 0.00000 -0.00112 -0.00112 2.07802 R12 2.61389 0.00039 0.00000 -0.00081 -0.00083 2.61306 R13 4.34403 0.00325 0.00000 0.12116 0.12119 4.46521 R14 2.07875 0.00012 0.00000 0.00034 0.00034 2.07910 R15 2.07897 0.00000 0.00000 -0.00092 -0.00092 2.07805 R16 4.33598 0.00346 0.00000 0.12868 0.12865 4.46463 A1 2.11292 0.00046 0.00000 0.00173 0.00158 2.11450 A2 2.09109 -0.00026 0.00000 -0.00244 -0.00239 2.08869 A3 2.06740 -0.00022 0.00000 -0.00093 -0.00088 2.06652 A4 2.10306 -0.00010 0.00000 -0.00736 -0.00780 2.09527 A5 2.11680 -0.00020 0.00000 -0.00048 -0.00110 2.11570 A6 2.01381 -0.00005 0.00000 -0.00942 -0.00987 2.00394 A7 2.10029 -0.00003 0.00000 -0.00509 -0.00528 2.09501 A8 2.11910 -0.00025 0.00000 -0.00235 -0.00286 2.11625 A9 2.00964 0.00002 0.00000 -0.00610 -0.00627 2.00337 A10 2.11373 0.00048 0.00000 0.00117 0.00098 2.11471 A11 2.06699 -0.00025 0.00000 -0.00067 -0.00058 2.06641 A12 2.09031 -0.00026 0.00000 -0.00182 -0.00175 2.08857 A13 2.00427 0.00010 0.00000 0.00761 0.00737 2.01164 A14 2.09515 0.00022 0.00000 -0.00083 -0.00088 2.09427 A15 1.30052 -0.00059 0.00000 -0.01448 -0.01454 1.28599 A16 2.08689 0.00010 0.00000 0.00768 0.00744 2.09433 A17 2.07686 -0.00063 0.00000 -0.01892 -0.01887 2.05798 A18 1.72201 0.00032 0.00000 0.00074 0.00083 1.72284 A19 2.09783 0.00020 0.00000 -0.00321 -0.00316 2.09468 A20 2.08613 0.00007 0.00000 0.00809 0.00802 2.09415 A21 1.70070 0.00056 0.00000 0.01666 0.01672 1.71742 A22 2.00595 0.00007 0.00000 0.00590 0.00563 2.01158 A23 1.30587 -0.00057 0.00000 -0.01750 -0.01750 1.28837 A24 2.08875 -0.00075 0.00000 -0.02723 -0.02725 2.06151 A25 1.15703 -0.00011 0.00000 -0.04502 -0.04518 1.11185 A26 1.16270 -0.00018 0.00000 -0.05108 -0.05117 1.11153 D1 2.96889 -0.00006 0.00000 -0.01431 -0.01433 2.95456 D2 -0.52090 -0.00124 0.00000 -0.07486 -0.07477 -0.59566 D3 -0.00577 0.00019 0.00000 -0.00269 -0.00275 -0.00852 D4 2.78763 -0.00100 0.00000 -0.06324 -0.06319 2.72444 D5 0.00216 0.00000 0.00000 -0.00136 -0.00138 0.00078 D6 -2.97214 0.00021 0.00000 0.00781 0.00776 -2.96438 D7 2.97903 -0.00024 0.00000 -0.01296 -0.01296 2.96607 D8 0.00473 -0.00004 0.00000 -0.00380 -0.00382 0.00091 D9 1.70710 0.00054 0.00000 0.03812 0.03803 1.74513 D10 -1.76594 -0.00059 0.00000 -0.01924 -0.01917 -1.78511 D11 -2.96965 0.00016 0.00000 0.01628 0.01626 -2.95339 D12 0.00244 -0.00004 0.00000 0.00711 0.00712 0.00956 D13 0.53641 0.00103 0.00000 0.06147 0.06135 0.59776 D14 -2.77468 0.00082 0.00000 0.05230 0.05221 -2.72247 D15 -1.71787 -0.00047 0.00000 -0.02876 -0.02872 -1.74658 D16 1.77048 0.00036 0.00000 0.01408 0.01401 1.78449 D17 0.00660 0.00010 0.00000 -0.00314 -0.00315 0.00345 D18 2.67503 0.00090 0.00000 0.02412 0.02414 2.69917 D19 -1.33263 0.00044 0.00000 0.00765 0.00767 -1.32496 D20 -2.65290 -0.00089 0.00000 -0.03890 -0.03897 -2.69187 D21 0.01552 -0.00009 0.00000 -0.01164 -0.01167 0.00385 D22 2.29105 -0.00055 0.00000 -0.02811 -0.02814 2.26291 D23 1.35162 -0.00040 0.00000 -0.01948 -0.01950 1.33212 D24 -2.26314 0.00041 0.00000 0.00778 0.00779 -2.25535 D25 0.01239 -0.00006 0.00000 -0.00869 -0.00868 0.00371 D26 -2.17284 -0.00026 0.00000 0.00175 0.00158 -2.17125 D27 -0.25005 -0.00038 0.00000 0.00513 0.00509 -0.24496 D28 2.03514 -0.00040 0.00000 0.00309 0.00295 2.03810 D29 -2.06570 0.00052 0.00000 0.01852 0.01866 -2.04704 D30 2.13444 0.00045 0.00000 0.02577 0.02606 2.16050 D31 0.20807 0.00060 0.00000 0.02571 0.02552 0.23359 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.090805 0.001800 NO RMS Displacement 0.021657 0.001200 NO Predicted change in Energy=-7.259342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042827 0.771391 0.021123 2 6 0 1.404783 0.572706 -0.099567 3 6 0 0.290027 3.168887 -0.207070 4 6 0 -0.508117 2.054876 -0.031580 5 1 0 -0.131231 4.174413 -0.069890 6 1 0 1.838430 -0.413066 0.118219 7 6 0 1.524001 2.981911 1.505458 8 1 0 2.138848 3.826255 1.159789 9 1 0 0.683352 3.251130 2.161236 10 6 0 2.064568 1.710398 1.561186 11 1 0 3.110358 1.543401 1.263028 12 1 0 1.651259 0.967575 2.258776 13 1 0 -1.569167 2.181082 0.237196 14 1 0 -0.605268 -0.064920 0.328551 15 1 0 1.196399 3.129461 -0.829955 16 1 0 2.019627 1.214690 -0.748371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381653 0.000000 3 C 2.420986 2.827436 0.000000 4 C 1.397731 2.420875 1.381612 0.000000 5 H 3.408686 3.915675 1.098799 2.153125 0.000000 6 H 2.153267 1.098739 3.915834 3.408733 4.995990 7 C 3.046888 2.897341 2.119058 2.711344 2.577514 8 H 3.875830 3.565166 2.391354 3.400525 2.605107 9 H 3.337584 3.578498 2.402153 2.767502 2.548317 10 C 2.709422 2.118433 2.898778 3.045370 3.681483 11 H 3.398246 2.389121 3.571787 3.876980 4.382556 12 H 2.762723 2.403841 3.574791 3.330295 4.345546 13 H 2.152311 3.397743 2.151682 1.101815 2.476959 14 H 1.101796 2.151780 3.397934 2.152363 4.284321 15 H 2.759630 2.667188 1.100477 2.167374 1.852626 16 H 2.167112 1.100511 2.665222 2.758476 3.721087 6 7 8 9 10 6 H 0.000000 7 C 3.680919 0.000000 8 H 4.375724 1.100200 0.000000 9 H 4.351374 1.099643 1.857991 0.000000 10 C 2.577284 1.382774 2.154875 2.154455 0.000000 11 H 2.599259 2.155135 2.483126 3.100560 1.100210 12 H 2.554053 2.154352 3.101220 2.482133 1.099656 13 H 4.284330 3.437660 4.160186 3.149726 3.895963 14 H 2.477319 3.898984 4.833463 4.001932 3.434992 15 H 3.723002 2.362890 2.309288 3.037308 2.912904 16 H 1.852944 2.906623 3.236597 3.794540 2.362583 11 12 13 14 15 11 H 0.000000 12 H 1.857972 0.000000 13 H 4.832900 3.991307 0.000000 14 H 4.155216 3.143840 2.445807 0.000000 15 H 3.249524 3.797488 3.112328 3.846064 0.000000 16 H 2.311595 3.039687 3.845087 3.112433 2.085836 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 -1.254476 -0.699920 0.285908 2 6 0 -0.382500 -1.413297 -0.513914 3 6 0 -0.384967 1.414137 -0.511518 4 6 0 -1.255319 0.697810 0.287366 5 1 0 -0.274784 2.498270 -0.370541 6 1 0 -0.271584 -2.497716 -0.376217 7 6 0 1.455764 0.691790 0.250273 8 1 0 1.999855 1.238947 -0.533962 9 1 0 1.303561 1.244566 1.188616 10 6 0 1.454749 -0.690977 0.254545 11 1 0 2.000604 -1.244160 -0.524231 12 1 0 1.298108 -1.237551 1.195802 13 1 0 -1.843390 1.220642 1.058609 14 1 0 -1.842574 -1.225163 1.055463 15 1 0 -0.086616 1.045371 -1.504517 16 1 0 -0.082685 -1.040461 -1.504988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783854 3.8602455 2.4556090 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 142.2218184975 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000114 -0.003044 -0.003010 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111661169202 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.37D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.55D-04 Max=8.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.45D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.35D-07 Max=1.59D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.30D-08 Max=4.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.79D-09 Max=9.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081341 -0.000035532 -0.000039043 2 6 -0.000155892 0.000009339 0.000119281 3 6 -0.000097842 -0.000001594 0.000101913 4 6 -0.000075198 -0.000043329 0.000007990 5 1 -0.000005444 0.000019399 0.000013728 6 1 0.000019781 -0.000028727 0.000018562 7 6 0.000154401 0.000060206 0.000461089 8 1 0.000016255 0.000017634 -0.000008038 9 1 -0.000072638 -0.000007216 -0.000074490 10 6 0.000159975 0.000100098 0.000418232 11 1 0.000025164 0.000020113 -0.000029314 12 1 -0.000014226 -0.000038603 -0.000043131 13 1 -0.000010415 -0.000000559 -0.000045811 14 1 -0.000005467 -0.000013642 -0.000043243 15 1 0.000005712 0.000122506 -0.000420339 16 1 0.000137175 -0.000180094 -0.000437387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461089 RMS 0.000143169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393987 RMS 0.000100307 Search for a saddle point. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23930 0.00372 0.01299 0.01629 0.01796 Eigenvalues --- 0.01838 0.01967 0.02226 0.02440 0.03012 Eigenvalues --- 0.03305 0.03748 0.04237 0.04437 0.05749 Eigenvalues --- 0.06855 0.07195 0.07873 0.08980 0.09803 Eigenvalues --- 0.10149 0.10516 0.11151 0.11643 0.13178 Eigenvalues --- 0.14320 0.15664 0.18888 0.32180 0.34464 Eigenvalues --- 0.34904 0.35125 0.35553 0.36453 0.36648 Eigenvalues --- 0.37047 0.37423 0.37532 0.53157 0.62962 Eigenvalues --- 0.63917 0.76870 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 0.41658 0.41605 0.27895 0.27867 -0.23740 D13 D2 R2 R1 R6 1 -0.21037 0.21017 0.19920 -0.17830 -0.17816 RFO step: Lambda0=7.809285687D-07 Lambda=-1.37660550D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384931 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 0.00012 0.00000 0.00039 0.00039 2.61134 R2 2.64133 0.00011 0.00000 -0.00048 -0.00047 2.64085 R3 2.08209 0.00000 0.00000 0.00009 0.00009 2.08218 R4 2.07632 0.00004 0.00000 0.00028 0.00028 2.07659 R5 2.07966 0.00017 0.00000 0.00048 0.00048 2.08014 R6 2.61087 0.00014 0.00000 0.00047 0.00047 2.61134 R7 2.07643 0.00002 0.00000 0.00016 0.00016 2.07659 R8 2.07960 0.00016 0.00000 0.00054 0.00054 2.08014 R9 2.08213 0.00000 0.00000 0.00005 0.00005 2.08218 R10 2.07908 0.00003 0.00000 0.00003 0.00003 2.07911 R11 2.07802 0.00001 0.00000 -0.00001 -0.00001 2.07801 R12 2.61306 0.00008 0.00000 0.00026 0.00026 2.61333 R13 4.46521 0.00037 0.00000 0.01103 0.01103 4.47624 R14 2.07910 0.00003 0.00000 0.00002 0.00002 2.07911 R15 2.07805 0.00000 0.00000 -0.00004 -0.00004 2.07801 R16 4.46463 0.00039 0.00000 0.01159 0.01159 4.47623 A1 2.11450 0.00011 0.00000 0.00056 0.00056 2.11505 A2 2.08869 -0.00005 0.00000 -0.00048 -0.00048 2.08821 A3 2.06652 -0.00005 0.00000 -0.00016 -0.00016 2.06635 A4 2.09527 0.00001 0.00000 -0.00087 -0.00088 2.09439 A5 2.11570 -0.00006 0.00000 0.00044 0.00044 2.11614 A6 2.00394 0.00001 0.00000 -0.00128 -0.00128 2.00266 A7 2.09501 0.00001 0.00000 -0.00063 -0.00063 2.09439 A8 2.11625 -0.00006 0.00000 -0.00010 -0.00011 2.11614 A9 2.00337 0.00002 0.00000 -0.00071 -0.00071 2.00266 A10 2.11471 0.00011 0.00000 0.00035 0.00035 2.11506 A11 2.06641 -0.00005 0.00000 -0.00006 -0.00006 2.06635 A12 2.08857 -0.00005 0.00000 -0.00036 -0.00036 2.08821 A13 2.01164 0.00000 0.00000 0.00035 0.00035 2.01199 A14 2.09427 0.00006 0.00000 -0.00003 -0.00002 2.09424 A15 1.28599 -0.00001 0.00000 0.00112 0.00112 1.28710 A16 2.09433 -0.00005 0.00000 0.00022 0.00022 2.09455 A17 2.05798 -0.00007 0.00000 -0.00087 -0.00087 2.05711 A18 1.72284 0.00006 0.00000 -0.00122 -0.00122 1.72161 A19 2.09468 0.00007 0.00000 -0.00044 -0.00044 2.09424 A20 2.09415 -0.00007 0.00000 0.00041 0.00041 2.09456 A21 1.71742 0.00010 0.00000 0.00414 0.00414 1.72156 A22 2.01158 0.00001 0.00000 0.00042 0.00041 2.01199 A23 1.28837 -0.00001 0.00000 -0.00125 -0.00125 1.28713 A24 2.06151 -0.00009 0.00000 -0.00436 -0.00436 2.05715 A25 1.11185 0.00024 0.00000 -0.00451 -0.00451 1.10734 A26 1.11153 0.00025 0.00000 -0.00419 -0.00419 1.10733 D1 2.95456 0.00000 0.00000 -0.00327 -0.00327 2.95129 D2 -0.59566 -0.00008 0.00000 -0.00847 -0.00847 -0.60413 D3 -0.00852 0.00000 0.00000 -0.00268 -0.00268 -0.01120 D4 2.72444 -0.00008 0.00000 -0.00787 -0.00787 2.71657 D5 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D6 -2.96438 -0.00001 0.00000 -0.00029 -0.00029 -2.96467 D7 2.96607 0.00001 0.00000 -0.00139 -0.00139 2.96468 D8 0.00091 -0.00001 0.00000 -0.00091 -0.00091 0.00001 D9 1.74513 0.00009 0.00000 0.00447 0.00446 1.74959 D10 -1.78511 0.00002 0.00000 -0.00041 -0.00041 -1.78552 D11 -2.95339 -0.00001 0.00000 0.00212 0.00212 -2.95127 D12 0.00956 0.00000 0.00000 0.00166 0.00166 0.01122 D13 0.59776 0.00006 0.00000 0.00639 0.00639 0.60416 D14 -2.72247 0.00007 0.00000 0.00593 0.00593 -2.71654 D15 -1.74658 -0.00009 0.00000 -0.00303 -0.00303 -1.74961 D16 1.78449 -0.00002 0.00000 0.00102 0.00102 1.78552 D17 0.00345 0.00000 0.00000 -0.00341 -0.00341 0.00004 D18 2.69917 0.00003 0.00000 -0.00233 -0.00233 2.69683 D19 -1.32496 -0.00004 0.00000 -0.00428 -0.00428 -1.32924 D20 -2.69187 -0.00005 0.00000 -0.00489 -0.00489 -2.69676 D21 0.00385 -0.00002 0.00000 -0.00381 -0.00381 0.00004 D22 2.26291 -0.00009 0.00000 -0.00575 -0.00575 2.25715 D23 1.33212 0.00003 0.00000 -0.00280 -0.00281 1.32931 D24 -2.25535 0.00006 0.00000 -0.00172 -0.00172 -2.25708 D25 0.00371 -0.00002 0.00000 -0.00367 -0.00367 0.00004 D26 -2.17125 -0.00007 0.00000 0.00297 0.00297 -2.16829 D27 -0.24496 -0.00006 0.00000 0.00398 0.00397 -0.24099 D28 2.03810 -0.00012 0.00000 0.00267 0.00267 2.04077 D29 -2.04704 0.00016 0.00000 0.00618 0.00618 -2.04086 D30 2.16050 0.00011 0.00000 0.00768 0.00769 2.16819 D31 0.23359 0.00010 0.00000 0.00730 0.00730 0.24088 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.014021 0.001800 NO RMS Displacement 0.003848 0.001200 NO Predicted change in Energy=-6.498902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042357 0.772072 0.021059 2 6 0 1.404353 0.571503 -0.098428 3 6 0 0.291514 3.169608 -0.207069 4 6 0 -0.507465 2.055725 -0.032615 5 1 0 -0.129692 4.175057 -0.068483 6 1 0 1.836084 -0.414370 0.123408 7 6 0 1.522626 2.981737 1.507673 8 1 0 2.135509 3.828592 1.164613 9 1 0 0.679743 3.246856 2.162242 10 6 0 2.066670 1.711446 1.560820 11 1 0 3.112279 1.547960 1.260064 12 1 0 1.656486 0.966193 2.257632 13 1 0 -1.568730 2.182758 0.235031 14 1 0 -0.606626 -0.063440 0.328947 15 1 0 1.195746 3.131221 -0.833622 16 1 0 2.019842 1.207270 -0.753146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.421218 2.828491 0.000000 4 C 1.397480 2.421218 1.381859 0.000000 5 H 3.408508 3.916605 1.098885 2.153037 0.000000 6 H 2.153039 1.098885 3.916606 3.408509 4.996392 7 C 3.046939 2.898754 2.119262 2.711320 2.576516 8 H 3.877023 3.569102 2.390834 3.400253 2.602248 9 H 3.333989 3.576758 2.402150 2.765078 2.548113 10 C 2.711297 2.119254 2.898766 3.046922 3.680763 11 H 3.400229 2.390811 3.569164 3.877034 4.379161 12 H 2.765024 2.402160 3.576721 3.333916 4.347189 13 H 2.152073 3.398023 2.151705 1.101842 2.476330 14 H 1.101841 2.151706 3.398023 2.152073 4.283722 15 H 2.761588 2.671364 1.100762 2.167771 1.852516 16 H 2.167772 1.100764 2.671345 2.761579 3.727870 6 7 8 9 10 6 H 0.000000 7 C 3.680759 0.000000 8 H 4.379096 1.100218 0.000000 9 H 4.347245 1.099636 1.858207 0.000000 10 C 2.576513 1.382912 2.155000 2.154706 0.000000 11 H 2.602191 2.154999 2.482835 3.101194 1.100218 12 H 2.548161 2.154709 3.101206 2.482850 1.099636 13 H 4.283723 3.437217 4.158638 3.146756 3.898202 14 H 2.476334 3.898231 4.833792 3.996720 3.437186 15 H 3.727889 2.368725 2.315690 3.042175 2.916782 16 H 1.852520 2.916720 3.250000 3.802007 2.368718 11 12 13 14 15 11 H 0.000000 12 H 1.858205 0.000000 13 H 4.833787 3.996618 0.000000 14 H 4.158587 3.146689 2.445376 0.000000 15 H 3.250128 3.802036 3.111901 3.847853 0.000000 16 H 2.315708 3.042192 3.847845 3.111906 2.094564 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 -1.255076 -0.698750 0.286649 2 6 0 -0.383707 -1.414241 -0.512306 3 6 0 -0.383732 1.414249 -0.512281 4 6 0 -1.255085 0.698729 0.286662 5 1 0 -0.272254 2.498199 -0.370240 6 1 0 -0.272221 -2.498193 -0.370297 7 6 0 1.456004 0.691460 0.252062 8 1 0 2.000781 1.241394 -0.529776 9 1 0 1.300754 1.241457 1.191531 10 6 0 1.455991 -0.691452 0.252104 11 1 0 2.000788 -1.241442 -0.529681 12 1 0 1.300695 -1.241394 1.191597 13 1 0 -1.843080 1.222666 1.057251 14 1 0 -1.843068 -1.222710 1.057223 15 1 0 -0.089402 1.047306 -1.507470 16 1 0 -0.089359 -1.047257 -1.507476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764318 3.8583416 2.4541527 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 142.1997435214 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: "PG_RXN_T3_AM1_OP_TSb4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000176 0.000220 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654645305 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001407 0.000000352 -0.000000659 2 6 -0.000001765 -0.000000095 0.000001378 3 6 -0.000001794 0.000000605 0.000001488 4 6 -0.000001107 -0.000001857 0.000000393 5 1 -0.000000004 0.000000117 -0.000000013 6 1 0.000000162 -0.000000302 0.000000049 7 6 -0.000000351 0.000001602 0.000001581 8 1 0.000000439 0.000000079 0.000000648 9 1 -0.000000427 0.000000083 -0.000000559 10 6 0.000002502 -0.000000993 0.000001001 11 1 0.000000534 0.000000259 0.000000308 12 1 -0.000000150 0.000000195 0.000000174 13 1 0.000000029 -0.000000101 -0.000000236 14 1 -0.000000019 -0.000000053 -0.000000343 15 1 0.000001499 0.000001837 -0.000002673 16 1 0.000001861 -0.000001728 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000001111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002858 RMS 0.000001051 Search for a saddle point. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23957 0.00370 0.01297 0.01626 0.01784 Eigenvalues --- 0.01833 0.01955 0.02228 0.02435 0.03009 Eigenvalues --- 0.03306 0.03747 0.04234 0.04437 0.05759 Eigenvalues --- 0.06851 0.07200 0.07863 0.08966 0.09797 Eigenvalues --- 0.10133 0.10520 0.11159 0.11646 0.13161 Eigenvalues --- 0.14377 0.15563 0.18889 0.32147 0.34454 Eigenvalues --- 0.34903 0.35115 0.35543 0.36445 0.36645 Eigenvalues --- 0.37020 0.37408 0.37530 0.53183 0.62915 Eigenvalues --- 0.63874 0.76809 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 0.41549 0.41548 0.27988 0.27988 -0.23760 D13 D2 R2 R1 R6 1 -0.21025 0.21025 0.19919 -0.17837 -0.17836 RFO step: Lambda0=2.144304179D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R6 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R7 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R8 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R12 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R13 4.47624 0.00000 0.00000 0.00004 0.00004 4.47628 R14 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 4.47623 0.00000 0.00000 0.00005 0.00005 4.47628 A1 2.11505 0.00000 0.00000 0.00001 0.00001 2.11507 A2 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A3 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06635 A4 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A5 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A6 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A7 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A8 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A9 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A10 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A11 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A12 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A13 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A14 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A15 1.28710 0.00000 0.00000 0.00001 0.00001 1.28711 A16 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A17 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05711 A18 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A19 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A20 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A21 1.72156 0.00000 0.00000 0.00005 0.00005 1.72161 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 1.28713 0.00000 0.00000 -0.00001 -0.00001 1.28711 A24 2.05715 0.00000 0.00000 -0.00004 -0.00004 2.05711 A25 1.10734 0.00000 0.00000 -0.00001 -0.00001 1.10732 A26 1.10733 0.00000 0.00000 -0.00001 -0.00001 1.10732 D1 2.95129 0.00000 0.00000 -0.00003 -0.00003 2.95126 D2 -0.60413 0.00000 0.00000 -0.00006 -0.00006 -0.60419 D3 -0.01120 0.00000 0.00000 -0.00002 -0.00002 -0.01123 D4 2.71657 0.00000 0.00000 -0.00006 -0.00006 2.71651 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D7 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 1.74959 0.00000 0.00000 0.00003 0.00003 1.74962 D10 -1.78552 0.00000 0.00000 0.00000 0.00000 -1.78552 D11 -2.95127 0.00000 0.00000 0.00002 0.00002 -2.95126 D12 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D13 0.60416 0.00000 0.00000 0.00003 0.00003 0.60419 D14 -2.71654 0.00000 0.00000 0.00003 0.00003 -2.71651 D15 -1.74961 0.00000 0.00000 -0.00001 -0.00001 -1.74962 D16 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 D17 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D18 2.69683 0.00000 0.00000 -0.00004 -0.00004 2.69679 D19 -1.32924 0.00000 0.00000 -0.00005 -0.00005 -1.32929 D20 -2.69676 0.00000 0.00000 -0.00004 -0.00004 -2.69679 D21 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D22 2.25715 0.00000 0.00000 -0.00005 -0.00005 2.25710 D23 1.32931 0.00000 0.00000 -0.00003 -0.00003 1.32929 D24 -2.25708 0.00000 0.00000 -0.00003 -0.00003 -2.25710 D25 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D26 -2.16829 0.00000 0.00000 0.00002 0.00002 -2.16827 D27 -0.24099 0.00000 0.00000 0.00002 0.00002 -0.24097 D28 2.04077 0.00000 0.00000 0.00002 0.00002 2.04078 D29 -2.04086 0.00000 0.00000 0.00007 0.00007 -2.04078 D30 2.16819 0.00000 0.00000 0.00009 0.00009 2.16827 D31 0.24088 0.00000 0.00000 0.00008 0.00008 0.24097 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.160235D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,13) 1.1018 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R12 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R13 R(7,15) 2.3687 -DE/DX = 0.0 ! ! R14 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0996 -DE/DX = 0.0 ! ! R16 R(10,16) 2.3687 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1837 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6455 -DE/DX = 0.0 ! ! A3 A(4,1,14) 118.3933 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9997 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.2456 -DE/DX = 0.0 ! ! A6 A(6,2,16) 114.7439 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.9995 -DE/DX = 0.0 ! ! A8 A(4,3,15) 121.2458 -DE/DX = 0.0 ! ! A9 A(5,3,15) 114.7437 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.1838 -DE/DX = 0.0 ! ! A11 A(1,4,13) 118.3932 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.6454 -DE/DX = 0.0 ! ! A13 A(8,7,9) 115.2787 -DE/DX = 0.0 ! ! A14 A(8,7,10) 119.9912 -DE/DX = 0.0 ! ! A15 A(8,7,15) 73.7456 -DE/DX = 0.0 ! ! A16 A(9,7,10) 120.0089 -DE/DX = 0.0 ! ! A17 A(9,7,15) 117.864 -DE/DX = 0.0 ! ! A18 A(10,7,15) 98.641 -DE/DX = 0.0 ! ! A19 A(7,10,11) 119.9911 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.0092 -DE/DX = 0.0 ! ! A21 A(7,10,16) 98.6381 -DE/DX = 0.0 ! ! A22 A(11,10,12) 115.2785 -DE/DX = 0.0 ! ! A23 A(11,10,16) 73.7469 -DE/DX = 0.0 ! ! A24 A(12,10,16) 117.8657 -DE/DX = 0.0 ! ! A25 A(3,15,7) 63.4456 -DE/DX = 0.0 ! ! A26 A(2,16,10) 63.4455 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0962 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) -34.614 -DE/DX = 0.0 ! ! D3 D(14,1,2,6) -0.6419 -DE/DX = 0.0 ! ! D4 D(14,1,2,16) 155.6479 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,4,13) -169.8628 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) 169.8634 -DE/DX = 0.0 ! ! D8 D(14,1,4,13) 0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,16,10) 100.2443 -DE/DX = 0.0 ! ! D10 D(6,2,16,10) -102.3029 -DE/DX = 0.0 ! ! D11 D(5,3,4,1) -169.0954 -DE/DX = 0.0 ! ! D12 D(5,3,4,13) 0.6427 -DE/DX = 0.0 ! ! D13 D(15,3,4,1) 34.6156 -DE/DX = 0.0 ! ! D14 D(15,3,4,13) -155.6463 -DE/DX = 0.0 ! ! D15 D(4,3,15,7) -100.2454 -DE/DX = 0.0 ! ! D16 D(5,3,15,7) 102.3025 -DE/DX = 0.0 ! ! D17 D(8,7,10,11) 0.0021 -DE/DX = 0.0 ! ! D18 D(8,7,10,12) 154.5171 -DE/DX = 0.0 ! ! D19 D(8,7,10,16) -76.1597 -DE/DX = 0.0 ! ! D20 D(9,7,10,11) -154.5128 -DE/DX = 0.0 ! ! D21 D(9,7,10,12) 0.0022 -DE/DX = 0.0 ! ! D22 D(9,7,10,16) 129.3254 -DE/DX = 0.0 ! ! D23 D(15,7,10,11) 76.1641 -DE/DX = 0.0 ! ! D24 D(15,7,10,12) -129.3209 -DE/DX = 0.0 ! ! D25 D(15,7,10,16) 0.0023 -DE/DX = 0.0 ! ! D26 D(8,7,15,3) -124.2337 -DE/DX = 0.0 ! ! D27 D(9,7,15,3) -13.8077 -DE/DX = 0.0 ! ! D28 D(10,7,15,3) 116.9273 -DE/DX = 0.0 ! ! D29 D(7,10,16,2) -116.9325 -DE/DX = 0.0 ! ! D30 D(11,10,16,2) 124.2279 -DE/DX = 0.0 ! ! D31 D(12,10,16,2) 13.8017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042357 0.772072 0.021059 2 6 0 1.404353 0.571503 -0.098428 3 6 0 0.291514 3.169608 -0.207069 4 6 0 -0.507465 2.055725 -0.032615 5 1 0 -0.129692 4.175057 -0.068483 6 1 0 1.836084 -0.414370 0.123408 7 6 0 1.522626 2.981737 1.507673 8 1 0 2.135509 3.828592 1.164613 9 1 0 0.679743 3.246856 2.162242 10 6 0 2.066670 1.711446 1.560820 11 1 0 3.112279 1.547960 1.260064 12 1 0 1.656486 0.966193 2.257632 13 1 0 -1.568730 2.182758 0.235031 14 1 0 -0.606626 -0.063440 0.328947 15 1 0 1.195746 3.131221 -0.833622 16 1 0 2.019842 1.207270 -0.753146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.421218 2.828491 0.000000 4 C 1.397480 2.421218 1.381859 0.000000 5 H 3.408508 3.916605 1.098885 2.153037 0.000000 6 H 2.153039 1.098885 3.916606 3.408509 4.996392 7 C 3.046939 2.898754 2.119262 2.711320 2.576516 8 H 3.877023 3.569102 2.390834 3.400253 2.602248 9 H 3.333989 3.576758 2.402150 2.765078 2.548113 10 C 2.711297 2.119254 2.898766 3.046922 3.680763 11 H 3.400229 2.390811 3.569164 3.877034 4.379161 12 H 2.765024 2.402160 3.576721 3.333916 4.347189 13 H 2.152073 3.398023 2.151705 1.101842 2.476330 14 H 1.101841 2.151706 3.398023 2.152073 4.283722 15 H 2.761588 2.671364 1.100762 2.167771 1.852516 16 H 2.167772 1.100764 2.671345 2.761579 3.727870 6 7 8 9 10 6 H 0.000000 7 C 3.680759 0.000000 8 H 4.379096 1.100218 0.000000 9 H 4.347245 1.099636 1.858207 0.000000 10 C 2.576513 1.382912 2.155000 2.154706 0.000000 11 H 2.602191 2.154999 2.482835 3.101194 1.100218 12 H 2.548161 2.154709 3.101206 2.482850 1.099636 13 H 4.283723 3.437217 4.158638 3.146756 3.898202 14 H 2.476334 3.898231 4.833792 3.996720 3.437186 15 H 3.727889 2.368725 2.315690 3.042175 2.916782 16 H 1.852520 2.916720 3.250000 3.802007 2.368718 11 12 13 14 15 11 H 0.000000 12 H 1.858205 0.000000 13 H 4.833787 3.996618 0.000000 14 H 4.158587 3.146689 2.445376 0.000000 15 H 3.250128 3.802036 3.111901 3.847853 0.000000 16 H 2.315708 3.042192 3.847845 3.111906 2.094564 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 -1.255076 -0.698750 0.286649 2 6 0 -0.383707 -1.414241 -0.512306 3 6 0 -0.383732 1.414249 -0.512281 4 6 0 -1.255085 0.698729 0.286662 5 1 0 -0.272254 2.498199 -0.370240 6 1 0 -0.272221 -2.498193 -0.370297 7 6 0 1.456004 0.691460 0.252062 8 1 0 2.000781 1.241394 -0.529776 9 1 0 1.300754 1.241457 1.191531 10 6 0 1.455991 -0.691452 0.252104 11 1 0 2.000788 -1.241442 -0.529681 12 1 0 1.300695 -1.241394 1.191597 13 1 0 -1.843080 1.222666 1.057251 14 1 0 -1.843068 -1.222710 1.057223 15 1 0 -0.089402 1.047306 -1.507470 16 1 0 -0.089359 -1.047257 -1.507476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764318 3.8583416 2.4541527 ********************************************************************** 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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878539 0.000000 0.000000 0.000000 14 H 0.000000 0.878539 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken charges: 1 1 C -0.165123 2 C -0.169138 3 C -0.169138 4 C -0.165124 5 H 0.102386 6 H 0.102387 7 C -0.212141 8 H 0.104621 9 H 0.108005 10 C -0.212139 11 H 0.104622 12 H 0.108004 13 H 0.121461 14 H 0.121461 15 H 0.109928 16 H 0.109928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C 0.043177 3 C 0.043176 4 C -0.043663 7 C 0.000484 10 C 0.000487 APT charges: 1 1 C -0.168942 2 C -0.032820 3 C -0.032819 4 C -0.168943 5 H 0.067336 6 H 0.067337 7 C -0.129080 8 H 0.064623 9 H 0.052434 10 C -0.129076 11 H 0.064625 12 H 0.052432 13 H 0.101529 14 H 0.101530 15 H 0.044898 16 H 0.044897 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 2 C 0.079414 3 C 0.079415 4 C -0.067414 7 C -0.012023 10 C -0.012018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421997435214D+02 E-N=-2.403671407406D+02 KE=-2.140088096938D+01 Exact polarizability: 66.762 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.347 0.000 63.270 -7.301 0.000 28.363 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2211 -1.9853 -0.1074 -0.0032 0.0066 1.3617 Low frequencies --- 1.8169 147.2344 246.6313 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289423 1.4056463 1.2374343 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 -- -956.2211 147.2344 246.6313 Red. masses -- 6.2258 1.9527 4.8564 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6245 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 5 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 6 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 7 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 8 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 9 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 10 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 11 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 12 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 13 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 14 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.3934 389.6561 422.0993 Red. masses -- 2.8227 2.8257 2.0646 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4650 0.0432 2.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 0.03 0.12 5 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 6 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 7 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 8 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 9 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 10 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 11 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 12 1 -0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 13 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 14 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0030 629.6344 685.4427 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8479 0.5525 1.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 2 6 0.13 0.00 0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 -0.08 0.02 0.07 -0.07 0.00 0.00 -0.01 4 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 5 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 6 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 7 6 0.26 0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 8 1 0.24 0.03 0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 9 1 0.24 0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 10 6 -0.26 0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 11 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 12 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 13 1 0.25 -0.07 0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 14 1 -0.25 -0.07 -0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 15 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 16 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 -0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.4852 816.7585 876.3311 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2729 0.3664 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 5 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 6 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 0.01 0.00 0.02 7 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 8 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 9 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 10 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 11 1 0.00 0.02 -0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 12 1 0.01 -0.01 -0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 13 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 14 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 0.03 0.00 0.03 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 0.04 0.01 0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 916.1986 923.2275 938.4633 Red. masses -- 1.2151 1.1522 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2458 29.2554 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 3 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 4 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 5 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 6 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 7 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 8 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 9 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 10 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 11 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 13 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 14 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 15 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3556 992.5159 1046.3866 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6404 2.4779 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 3 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 6 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 7 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 8 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 9 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 10 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 11 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 12 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 13 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 14 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5051 1100.6188 1101.1080 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1023 35.2578 0.0451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 2 6 -0.04 0.09 -0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 3 6 0.04 0.09 0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 4 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 5 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 -0.38 0.00 0.01 6 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 0.38 0.00 -0.01 7 6 0.04 -0.01 0.01 0.04 0.00 0.02 0.08 -0.01 0.02 8 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 -0.27 0.10 -0.13 9 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 -0.30 0.04 -0.07 10 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 -0.08 -0.01 -0.02 11 1 0.12 0.04 0.06 -0.31 -0.09 -0.15 0.28 0.10 0.13 12 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 0.31 0.04 0.08 13 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 0.14 -0.04 14 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 0.14 0.04 15 1 -0.37 -0.22 0.02 -0.34 0.05 -0.11 -0.24 0.19 -0.15 16 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.10 0.24 0.19 0.15 22 23 24 A A A Frequencies -- 1170.6382 1208.3169 1268.0140 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 2 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 3 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 6 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 7 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 9 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 10 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 12 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 13 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 14 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 15 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 16 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6975 1370.8710 1393.0695 Red. masses -- 1.1964 1.2490 1.1026 Frc consts -- 1.2917 1.3829 1.2607 IR Inten -- 0.0218 0.4080 0.7285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 2 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 3 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 4 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 5 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 6 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 7 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 8 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 9 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 10 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 11 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 12 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 13 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 14 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 15 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 16 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.6020 1484.1014 1540.6074 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3088 IR Inten -- 0.2959 0.9729 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 3 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 4 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 5 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 6 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 7 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 8 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 9 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 10 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 11 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 12 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 13 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 14 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7241 1720.4344 3144.6613 Red. masses -- 6.6525 8.8676 1.0978 Frc consts -- 11.1909 15.4643 6.3964 IR Inten -- 3.8897 0.0622 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 6 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 7 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 8 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 9 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 10 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 11 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 13 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 14 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.2037 3150.6707 3174.1992 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5811 IR Inten -- 3.0276 0.7801 7.6456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 6 1 0.04 -0.30 0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 8 1 0.02 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 9 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 11 1 0.02 -0.03 -0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 12 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 13 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 14 1 0.14 0.13 -0.18 0.19 0.17 -0.24 -0.03 -0.03 0.05 15 1 -0.16 0.18 0.52 0.14 -0.16 -0.46 0.00 0.00 -0.01 16 1 -0.16 -0.18 0.52 -0.14 -0.16 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6038 3183.4684 3187.2234 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2885 IR Inten -- 12.3806 42.2185 18.2739 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 6 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 8 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 9 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 11 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 12 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 13 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 14 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 15 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9035 3197.8684 3198.5584 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1311 4.4163 40.7642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 0.46 0.07 0.06 0.61 0.09 0.04 0.37 0.05 6 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 -0.04 0.37 -0.05 7 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 8 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 0.18 0.18 -0.27 9 1 0.05 -0.17 -0.29 -0.01 0.03 0.05 -0.06 0.19 0.34 10 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 11 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 -0.18 0.18 0.27 12 1 -0.05 -0.17 0.29 -0.01 -0.03 0.05 0.06 0.19 -0.34 13 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 14 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 15 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 0.06 -0.09 -0.21 16 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 412.37732 467.75050 735.38260 X 0.99964 0.00000 -0.02693 Y 0.00000 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37643 3.85834 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.2 (Joules/Mol) 88.86859 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.85 391.91 560.63 607.31 (Kelvin) 728.02 905.90 986.20 1049.57 1175.13 1260.84 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.11 1583.54 1584.25 1684.29 1738.50 1824.39 1947.67 1972.38 2004.31 2007.96 2135.29 2216.59 2431.13 2475.32 4524.46 4531.00 4533.11 4566.96 4567.54 4580.30 4585.70 4598.19 4601.01 4602.01 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207817D-51 -51.682319 -119.002938 Total V=0 0.287564D+14 13.458735 30.989882 Vib (Bot) 0.527383D-64 -64.277874 -148.005275 Vib (Bot) 1 0.137827D+01 0.139336 0.320832 Vib (Bot) 2 0.792606D+00 -0.100943 -0.232429 Vib (Bot) 3 0.708626D+00 -0.149583 -0.344428 Vib (Bot) 4 0.460856D+00 -0.336435 -0.774670 Vib (Bot) 5 0.415322D+00 -0.381615 -0.878700 Vib (Bot) 6 0.323072D+00 -0.490701 -1.129880 Vib (V=0) 0.729760D+01 0.863180 1.987545 Vib (V=0) 1 0.196616D+01 0.293620 0.676085 Vib (V=0) 2 0.143714D+01 0.157498 0.362653 Vib (V=0) 3 0.136727D+01 0.135853 0.312813 Vib (V=0) 4 0.117999D+01 0.071879 0.165507 Vib (V=0) 5 0.114999D+01 0.060696 0.139757 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129758 11.811703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001407 0.000000352 -0.000000659 2 6 -0.000001765 -0.000000095 0.000001378 3 6 -0.000001794 0.000000605 0.000001488 4 6 -0.000001107 -0.000001857 0.000000393 5 1 -0.000000004 0.000000117 -0.000000013 6 1 0.000000162 -0.000000302 0.000000049 7 6 -0.000000351 0.000001602 0.000001581 8 1 0.000000439 0.000000079 0.000000648 9 1 -0.000000427 0.000000083 -0.000000559 10 6 0.000002502 -0.000000993 0.000001001 11 1 0.000000534 0.000000259 0.000000308 12 1 -0.000000150 0.000000195 0.000000174 13 1 0.000000029 -0.000000101 -0.000000236 14 1 -0.000000019 -0.000000053 -0.000000343 15 1 0.000001499 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Job cpu time: 0 days 0 hours 0 minutes 54.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 13:36:45 2014.