Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product _min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19952 0.24941 0. C 0.19564 0.24941 0. C 0.89317 1.45716 0. C 0.19552 2.66567 -0.0012 C -1.19931 2.66559 -0.00168 C -1.89691 1.45738 -0.00068 H -1.74928 -0.70291 0.00045 H 0.74514 -0.70311 0.00132 H 1.99285 1.45724 0.00063 H 0.74572 3.61781 -0.00126 H -1.74943 3.61787 -0.00263 H -2.99651 1.45757 -0.00086 H -0.91564 3.65413 -0.10489 H 1.1652 2.97548 -0.12381 H 1.42406 0.41843 0.12256 H -0.20884 -0.7383 0.20719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(2,16) 1.0872 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.0997 estimate D2E/DX2 ! ! R9 R(3,15) 1.1729 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(4,14) 1.0253 estimate D2E/DX2 ! ! R13 R(5,6) 1.3951 estimate D2E/DX2 ! ! R14 R(5,11) 1.0998 estimate D2E/DX2 ! ! R15 R(5,13) 1.0336 estimate D2E/DX2 ! ! R16 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(1,2,16) 68.1599 estimate D2E/DX2 ! ! A7 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A8 A(8,2,16) 53.0424 estimate D2E/DX2 ! ! A9 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A10 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A11 A(2,3,15) 57.2827 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A13 A(9,3,15) 63.0892 estimate D2E/DX2 ! ! A14 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A15 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A16 A(3,4,14) 77.8168 estimate D2E/DX2 ! ! A17 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A18 A(5,4,14) 161.0326 estimate D2E/DX2 ! ! A19 A(10,4,14) 42.7098 estimate D2E/DX2 ! ! A20 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A21 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A22 A(4,5,13) 74.0698 estimate D2E/DX2 ! ! A23 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A24 A(6,5,13) 164.9187 estimate D2E/DX2 ! ! A25 A(11,5,13) 46.2945 estimate D2E/DX2 ! ! A26 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A27 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A28 A(5,6,12) 119.992 estimate D2E/DX2 ! ! A29 L(3,2,16,1,-1) 188.1686 estimate D2E/DX2 ! ! A30 L(4,3,15,2,-1) 177.2769 estimate D2E/DX2 ! ! A31 L(3,2,16,1,-2) 191.847 estimate D2E/DX2 ! ! A32 L(4,3,15,2,-2) 187.0774 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 168.1854 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -11.8199 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D13 D(1,2,3,15) 172.8658 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D16 D(8,2,3,15) -7.0551 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -172.9338 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 7.0475 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D24 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D25 D(3,4,5,13) -174.0794 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D28 D(10,4,5,13) 5.9512 estimate D2E/DX2 ! ! D29 D(14,4,5,6) 158.4102 estimate D2E/DX2 ! ! D30 D(14,4,5,11) -21.6025 estimate D2E/DX2 ! ! D31 D(14,4,5,13) -15.6823 estimate D2E/DX2 ! ! D32 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D33 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D34 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D35 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D36 D(13,5,6,1) 157.6052 estimate D2E/DX2 ! ! D37 D(13,5,6,12) -22.3691 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 95 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199525 0.249406 0.000000 2 6 0 0.195635 0.249406 0.000000 3 6 0 0.893173 1.457157 0.000000 4 6 0 0.195519 2.665666 -0.001199 5 6 0 -1.199306 2.665588 -0.001678 6 6 0 -1.896907 1.457382 -0.000682 7 1 0 -1.749284 -0.702911 0.000450 8 1 0 0.745143 -0.703107 0.001315 9 1 0 1.992853 1.457237 0.000634 10 1 0 0.745719 3.617809 -0.001258 11 1 0 -1.749428 3.617869 -0.002631 12 1 0 -2.996511 1.457565 -0.000862 13 1 0 -0.915638 3.654130 -0.104888 14 1 0 1.165201 2.975477 -0.123810 15 1 0 1.424057 0.418433 0.122562 16 1 0 -0.208837 -0.738303 0.207188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.418148 3.583025 2.847716 1.490799 1.033603 14 H 3.610917 2.896006 1.547457 1.025329 2.387853 15 H 2.631877 1.246039 1.172948 2.564114 3.456469 16 H 1.414199 1.087241 2.465238 3.434230 3.551215 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 13 H 2.408204 4.437326 4.664223 3.646476 1.664982 14 H 3.419982 4.694699 3.704603 1.733651 0.776901 15 H 3.481869 3.367851 1.316616 1.190592 3.272840 16 H 2.777377 1.554661 0.976576 3.116168 4.464341 11 12 13 14 15 11 H 0.000000 12 H 2.494420 0.000000 13 H 0.840820 3.027499 0.000000 14 H 2.987041 4.431594 2.188794 0.000000 15 H 4.508112 4.542736 3.999455 2.581894 0.000000 16 H 4.625330 3.554750 4.459868 3.973626 2.002884 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 -1.082747 0.953752 -0.018932 2 6 0 -1.300412 -0.424321 -0.021850 3 6 0 -0.216425 -1.301758 -0.004607 4 6 0 1.085999 -0.801210 0.014367 5 6 0 1.303542 0.576544 0.016804 6 6 0 0.219100 1.454115 0.000550 7 1 0 -1.937522 1.645366 -0.032079 8 1 0 -2.326895 -0.818480 -0.036434 9 1 0 -0.387921 -2.387982 -0.006272 10 1 0 1.940527 -1.493232 0.027901 11 1 0 2.329886 0.971346 0.031748 12 1 0 0.390837 2.540223 0.002672 13 1 0 2.237212 0.142074 -0.071679 14 1 0 1.242609 -1.807398 -0.105460 15 1 0 -1.327041 -1.664028 0.100745 16 1 0 -2.216037 0.129380 0.170865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2956852 4.9423396 2.5583643 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 151.0454416690 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(RPM6) = 0.860474288956 A.U. after 23 cycles NFock= 22 Conv=0.55D-08 -V/T= 1.0404 ********************************************************************** 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 -- -1.17610 -1.11091 -0.98777 -0.86486 -0.84297 Alpha occ. eigenvalues -- -0.67989 -0.61375 -0.54347 -0.51582 -0.47659 Alpha occ. eigenvalues -- -0.43135 -0.42497 -0.40876 -0.34122 -0.31652 Alpha occ. eigenvalues -- -0.19494 -0.18005 Alpha virt. eigenvalues -- 0.11347 0.13275 0.13876 0.14648 0.16927 Alpha virt. eigenvalues -- 0.17257 0.17764 0.18186 0.21115 0.22879 Alpha virt. eigenvalues -- 0.23522 0.24476 0.26321 0.26544 0.27488 Alpha virt. eigenvalues -- 0.28718 0.31170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.341844 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.628975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.595749 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.605146 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.585392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.845275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.887291 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.779132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.754402 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.915838 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.604401 0.000000 0.000000 0.000000 14 H 0.000000 0.617594 0.000000 0.000000 15 H 0.000000 0.000000 0.575873 0.000000 16 H 0.000000 0.000000 0.000000 0.603856 Mulliken charges: 1 1 C -0.341844 2 C -0.628975 3 C -0.595749 4 C -0.605146 5 C -0.585392 6 C 0.154725 7 H 0.112709 8 H 0.198908 9 H 0.141860 10 H 0.220868 11 H 0.245598 12 H 0.084162 13 H 0.395599 14 H 0.382406 15 H 0.424127 16 H 0.396144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.229136 2 C -0.033923 3 C -0.029762 4 C -0.001872 5 C 0.055805 6 C 0.238888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8894 Y= -3.2299 Z= 0.5628 Tot= 3.3971 N-N= 1.510454416690D+02 E-N=-2.588568935955D+02 KE=-2.129314311720D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.161375267 0.066108970 -0.027865104 2 6 -0.039718483 -0.027013248 -0.040883668 3 6 0.065680839 0.008483450 0.012370153 4 6 -0.020467784 -0.050850066 0.038297112 5 6 -0.068391962 -0.110754283 0.003873636 6 6 -0.004836501 -0.042659414 -0.005598154 7 1 -0.004375804 0.004583891 -0.001323551 8 1 0.070505057 -0.054436035 -0.033831230 9 1 0.027139232 0.011799128 -0.019533836 10 1 -0.042760921 0.180383530 0.044203926 11 1 -0.134852465 0.045700374 0.022123461 12 1 0.007679348 0.000508749 0.002105695 13 1 0.061077492 0.131217504 -0.038729621 14 1 0.177631809 -0.037722998 -0.067809089 15 1 0.099260365 -0.022363232 0.042101626 16 1 -0.032194954 -0.102986319 0.070498645 ------------------------------------------------------------------- Cartesian Forces: Max 0.180383530 RMS 0.067592166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190963451 RMS 0.057030686 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01344 0.01460 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02169 0.02173 0.02180 Eigenvalues --- 0.02213 0.02228 0.02231 0.09054 0.09829 Eigenvalues --- 0.14612 0.15127 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19850 0.20175 Eigenvalues --- 0.21502 0.26750 0.33709 0.33718 0.33718 Eigenvalues --- 0.33720 0.33725 0.33726 0.35133 0.40705 Eigenvalues --- 0.41246 0.42237 0.43499 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-3.87200169D-01 EMin= 1.34438478D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.05064575 RMS(Int)= 0.00101915 Iteration 2 RMS(Cart)= 0.00100453 RMS(Int)= 0.00016837 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00016836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.14906 0.00000 0.07151 0.07154 2.70801 R2 2.63584 -0.02557 0.00000 -0.01438 -0.01455 2.62130 R3 2.07796 -0.00178 0.00000 -0.00101 -0.00101 2.07696 R4 2.63562 0.19096 0.00000 0.09366 0.09386 2.72948 R5 2.07805 0.08234 0.00000 0.04644 0.04644 2.12449 R6 2.05459 0.11897 0.00000 0.06582 0.06582 2.12040 R7 2.63697 0.13834 0.00000 0.06853 0.06870 2.70568 R8 2.07809 0.02713 0.00000 0.01530 0.01530 2.09340 R9 2.21655 0.06913 0.00000 0.04314 0.04314 2.25969 R10 2.63584 0.15602 0.00000 0.07482 0.07478 2.71062 R11 2.07809 0.13479 0.00000 0.07602 0.07602 2.15412 R12 1.93759 0.16470 0.00000 0.08185 0.08185 2.01944 R13 2.63643 0.02620 0.00000 0.01046 0.01025 2.64668 R14 2.07825 0.10701 0.00000 0.06036 0.06036 2.13861 R15 1.95323 0.14613 0.00000 0.07375 0.07375 2.02697 R16 2.07795 -0.00768 0.00000 -0.00433 -0.00433 2.07362 A1 2.09437 0.02890 0.00000 0.01634 0.01623 2.11060 A2 2.09435 -0.00813 0.00000 -0.00345 -0.00340 2.09094 A3 2.09447 -0.02077 0.00000 -0.01289 -0.01284 2.08163 A4 2.09455 -0.02826 0.00000 -0.01669 -0.01649 2.07806 A5 2.09406 0.04203 0.00000 0.02894 0.02866 2.12272 A6 1.18962 0.03480 0.00000 0.02525 0.02531 1.21492 A7 2.09458 -0.01376 0.00000 -0.01224 -0.01220 2.08238 A8 0.92576 0.01501 0.00000 0.01170 0.01203 0.93780 A9 2.09429 -0.03982 0.00000 -0.01969 -0.01937 2.07492 A10 2.09462 0.05063 0.00000 0.03434 0.03409 2.12871 A11 0.99977 0.09056 0.00000 0.06800 0.06793 1.06770 A12 2.09427 -0.01082 0.00000 -0.01466 -0.01474 2.07953 A13 1.10111 -0.03717 0.00000 -0.03089 -0.03072 1.07039 A14 2.09429 0.00073 0.00000 0.00253 0.00263 2.09692 A15 2.09407 0.08189 0.00000 0.05986 0.05975 2.15382 A16 1.35816 -0.01944 0.00000 -0.01569 -0.01575 1.34241 A17 2.09483 -0.08263 0.00000 -0.06240 -0.06249 2.03234 A18 2.81055 0.01905 0.00000 0.01324 0.01321 2.82376 A19 0.74543 0.10151 0.00000 0.07637 0.07638 0.82180 A20 2.09448 -0.00295 0.00000 -0.00426 -0.00440 2.09007 A21 2.09459 0.07048 0.00000 0.05367 0.05375 2.14834 A22 1.29276 0.01347 0.00000 0.01134 0.01144 1.30420 A23 2.09411 -0.06754 0.00000 -0.04941 -0.04936 2.04476 A24 2.87838 -0.01163 0.00000 -0.00800 -0.00797 2.87040 A25 0.80799 0.05770 0.00000 0.04305 0.04303 0.85102 A26 2.09440 0.04140 0.00000 0.02176 0.02141 2.11580 A27 2.09453 -0.02017 0.00000 -0.01048 -0.01031 2.08423 A28 2.09426 -0.02123 0.00000 -0.01127 -0.01110 2.08316 A29 3.28416 0.00654 0.00000 0.00856 0.00882 3.29298 A30 3.09407 0.05074 0.00000 0.04832 0.04855 3.14262 A31 3.34836 0.02949 0.00000 0.02999 0.02999 3.37835 A32 3.26512 0.01685 0.00000 0.01741 0.01739 3.28251 D1 0.00056 -0.00312 0.00000 -0.00293 -0.00287 -0.00230 D2 3.14078 0.00696 0.00000 0.00709 0.00719 -3.13521 D3 2.93539 -0.03261 0.00000 -0.03292 -0.03286 2.90253 D4 -3.14112 0.00340 0.00000 0.00351 0.00352 -3.13760 D5 -0.00091 0.01348 0.00000 0.01352 0.01358 0.01268 D6 -0.20630 -0.02609 0.00000 -0.02649 -0.02647 -0.23276 D7 0.00026 0.00167 0.00000 0.00144 0.00147 0.00173 D8 3.14140 0.00454 0.00000 0.00435 0.00426 -3.13752 D9 -3.14124 -0.00485 0.00000 -0.00500 -0.00488 3.13706 D10 -0.00010 -0.00198 0.00000 -0.00208 -0.00210 -0.00220 D11 -0.00099 0.00076 0.00000 0.00095 0.00084 -0.00015 D12 3.14093 0.00822 0.00000 0.00848 0.00835 -3.13390 D13 3.01708 -0.01609 0.00000 -0.01646 -0.01655 3.00053 D14 -3.14120 -0.00937 0.00000 -0.00910 -0.00902 3.13296 D15 0.00072 -0.00192 0.00000 -0.00157 -0.00150 -0.00079 D16 -0.12313 -0.02622 0.00000 -0.02651 -0.02641 -0.14954 D17 0.00060 0.00311 0.00000 0.00254 0.00254 0.00314 D18 -3.14153 -0.01228 0.00000 -0.01259 -0.01324 3.12841 D19 -3.01826 -0.00113 0.00000 0.00017 0.00011 -3.01816 D20 -3.14132 -0.00433 0.00000 -0.00497 -0.00475 3.13711 D21 -0.00026 -0.01973 0.00000 -0.02010 -0.02053 -0.02079 D22 0.12300 -0.00857 0.00000 -0.00734 -0.00718 0.11582 D23 0.00023 -0.00459 0.00000 -0.00405 -0.00399 -0.00377 D24 -3.14158 -0.00990 0.00000 -0.00977 -0.00979 3.13181 D25 -3.03826 0.00060 0.00000 -0.00015 -0.00008 -3.03833 D26 -3.14083 0.01076 0.00000 0.01105 0.01068 -3.13015 D27 0.00054 0.00545 0.00000 0.00533 0.00489 0.00543 D28 0.10387 0.01595 0.00000 0.01495 0.01460 0.11847 D29 2.76478 -0.01127 0.00000 -0.01035 -0.01032 2.75446 D30 -0.37703 -0.01659 0.00000 -0.01607 -0.01611 -0.39315 D31 -0.27371 -0.00609 0.00000 -0.00645 -0.00640 -0.28011 D32 -0.00066 0.00217 0.00000 0.00204 0.00197 0.00132 D33 3.14138 -0.00070 0.00000 -0.00087 -0.00081 3.14058 D34 3.14116 0.00746 0.00000 0.00775 0.00742 -3.13461 D35 0.00001 0.00460 0.00000 0.00484 0.00463 0.00465 D36 2.75073 -0.00226 0.00000 -0.00258 -0.00268 2.74805 D37 -0.39041 -0.00513 0.00000 -0.00549 -0.00546 -0.39588 Item Value Threshold Converged? Maximum Force 0.190963 0.000450 NO RMS Force 0.057031 0.000300 NO Maximum Displacement 0.202417 0.001800 NO RMS Displacement 0.050611 0.001200 NO Predicted change in Energy=-1.442293D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236552 0.247556 -0.007404 2 6 0 0.195745 0.202091 -0.005766 3 6 0 0.937103 1.441696 -0.004299 4 6 0 0.216155 2.678722 -0.004718 5 6 0 -1.218239 2.676485 -0.002678 6 6 0 -1.911381 1.459469 -0.004852 7 1 0 -1.812788 -0.688350 -0.004720 8 1 0 0.754547 -0.773393 -0.013908 9 1 0 2.044665 1.462675 -0.010231 10 1 0 0.722220 3.700049 0.008896 11 1 0 -1.837578 3.623635 0.006370 12 1 0 -3.008674 1.465346 -0.002299 13 1 0 -0.937417 3.706024 -0.110934 14 1 0 1.230609 2.989876 -0.131438 15 1 0 1.531172 0.414460 0.143180 16 1 0 -0.227720 -0.807535 0.239943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433019 0.000000 3 C 2.480072 1.444380 0.000000 4 C 2.832126 2.476715 1.431782 0.000000 5 C 2.429003 2.849910 2.483990 1.434397 0.000000 6 C 1.387131 2.453768 2.848539 2.452139 1.400564 7 H 1.099078 2.197064 3.478361 3.931130 3.416959 8 H 2.237601 1.124232 2.222620 3.493859 3.974126 9 H 3.498988 2.237767 1.107777 2.195963 3.481370 10 H 3.969479 3.537386 2.268591 1.139910 2.193900 11 H 3.429188 3.980139 3.529847 2.260708 1.131704 12 H 2.150222 3.444434 3.945848 3.445549 2.161601 13 H 3.472924 3.684109 2.941492 1.548341 1.072628 14 H 3.690879 2.976320 1.580877 1.068640 2.472175 15 H 2.776838 1.360386 1.195777 2.622600 3.563326 16 H 1.480588 1.122070 2.544702 3.522907 3.630206 6 7 8 9 10 6 C 0.000000 7 H 2.150080 0.000000 8 H 3.477489 2.568760 0.000000 9 H 3.956051 4.416660 2.581554 0.000000 10 H 3.457780 5.067987 4.473617 2.599052 0.000000 11 H 2.165453 4.312070 5.104251 4.443179 2.560939 12 H 1.097312 2.463443 4.378804 5.053347 4.348976 13 H 2.450892 4.481972 4.789294 3.733038 1.663968 14 H 3.497180 4.775737 3.795081 1.734855 0.884590 15 H 3.600712 3.524220 1.427871 1.177271 3.386375 16 H 2.834422 1.608262 1.015113 3.221828 4.612384 11 12 13 14 15 11 H 0.000000 12 H 2.455555 0.000000 13 H 0.911503 3.053285 0.000000 14 H 3.135987 4.506927 2.283337 0.000000 15 H 4.654675 4.662159 4.122245 2.607397 0.000000 16 H 4.720325 3.599774 4.582467 4.084725 2.143906 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 -1.024257 1.041476 -0.022519 2 6 0 -1.362195 -0.351125 -0.024663 3 6 0 -0.300917 -1.330712 -0.006422 4 6 0 1.057431 -0.878483 0.013067 5 6 0 1.349059 0.525946 0.018185 6 6 0 0.300021 1.453711 -0.000532 7 1 0 -1.822200 1.797229 -0.032464 8 1 0 -2.431233 -0.698237 -0.048480 9 1 0 -0.507190 -2.419086 -0.014445 10 1 0 1.953105 -1.583039 0.040726 11 1 0 2.402754 0.938116 0.042621 12 1 0 0.530524 2.526529 0.004488 13 1 0 2.300736 0.040062 -0.075401 14 1 0 1.156026 -1.935282 -0.111225 15 1 0 -1.430156 -1.701598 0.124519 16 1 0 -2.267219 0.270422 0.206966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564602 4.7757658 2.4584585 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.8054347073 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 -0.000034 0.000065 0.026731 Ang= -3.06 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(RPM6) = 0.733587795284 A.U. after 20 cycles NFock= 19 Conv=0.62D-08 -V/T= 1.0349 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.105263613 0.058454608 -0.028814592 2 6 -0.033507056 -0.001536857 -0.038038841 3 6 0.020299688 -0.017850870 0.015471982 4 6 -0.014308274 -0.043249494 0.036805552 5 6 -0.028580510 -0.081266032 -0.000472341 6 6 0.001957171 -0.036065598 -0.006922397 7 1 0.000106622 0.004520492 -0.001195303 8 1 0.047140036 -0.031481516 -0.035281401 9 1 0.019775018 0.008117621 -0.025520288 10 1 -0.018806551 0.089842526 0.038593343 11 1 -0.077740710 0.027335718 0.019159539 12 1 0.005633410 0.000902814 0.002270835 13 1 0.022960769 0.099441539 -0.032702129 14 1 0.107407712 0.008481333 -0.058299014 15 1 0.066143236 -0.013896440 0.047040378 16 1 -0.013216948 -0.071749846 0.067904677 ------------------------------------------------------------------- Cartesian Forces: Max 0.107407712 RMS 0.044948816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111344144 RMS 0.035968731 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.44D-01 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2384D-01 Trust test= 8.80D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10115744 RMS(Int)= 0.00399766 Iteration 2 RMS(Cart)= 0.00403124 RMS(Int)= 0.00099908 Iteration 3 RMS(Cart)= 0.00001921 RMS(Int)= 0.00099891 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00099891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70801 0.09018 0.14309 0.00000 0.14323 2.85124 R2 2.62130 -0.02835 -0.02909 0.00000 -0.03002 2.59128 R3 2.07696 -0.00391 -0.00201 0.00000 -0.00201 2.07495 R4 2.72948 0.10146 0.18772 0.00000 0.18885 2.91833 R5 2.12449 0.05100 0.09289 0.00000 0.09289 2.21738 R6 2.12040 0.08442 0.13163 0.00000 0.13163 2.25204 R7 2.70568 0.08569 0.13740 0.00000 0.13829 2.84396 R8 2.09340 0.02006 0.03060 0.00000 0.03060 2.12400 R9 2.25969 0.05060 0.08628 0.00000 0.08628 2.34597 R10 2.71062 0.09189 0.14956 0.00000 0.14930 2.85992 R11 2.15412 0.07261 0.15205 0.00000 0.15205 2.30616 R12 2.01944 0.11134 0.16369 0.00000 0.16369 2.18313 R13 2.64668 0.01447 0.02051 0.00000 0.01936 2.66604 R14 2.13861 0.06558 0.12073 0.00000 0.12073 2.25934 R15 2.02697 0.10476 0.14749 0.00000 0.14749 2.17447 R16 2.07362 -0.00562 -0.00866 0.00000 -0.00866 2.06496 A1 2.11060 0.01878 0.03245 0.00000 0.03179 2.14238 A2 2.09094 -0.00701 -0.00681 0.00000 -0.00653 2.08441 A3 2.08163 -0.01181 -0.02568 0.00000 -0.02539 2.05624 A4 2.07806 -0.01764 -0.03298 0.00000 -0.03182 2.04623 A5 2.12272 0.03167 0.05731 0.00000 0.05573 2.17845 A6 1.21492 0.03376 0.05062 0.00000 0.05091 1.26583 A7 2.08238 -0.01411 -0.02440 0.00000 -0.02422 2.05816 A8 0.93780 0.00817 0.02406 0.00000 0.02590 0.96369 A9 2.07492 -0.02124 -0.03875 0.00000 -0.03695 2.03797 A10 2.12871 0.03047 0.06819 0.00000 0.06674 2.19545 A11 1.06770 0.05879 0.13586 0.00000 0.13544 1.20314 A12 2.07953 -0.00931 -0.02949 0.00000 -0.02998 2.04955 A13 1.07039 -0.02376 -0.06145 0.00000 -0.06045 1.00994 A14 2.09692 -0.00077 0.00525 0.00000 0.00578 2.10270 A15 2.15382 0.04354 0.11951 0.00000 0.11881 2.27263 A16 1.34241 0.00980 -0.03149 0.00000 -0.03184 1.31057 A17 2.03234 -0.04296 -0.12498 0.00000 -0.12540 1.90694 A18 2.82376 -0.01015 0.02642 0.00000 0.02634 2.85010 A19 0.82180 0.03615 0.15275 0.00000 0.15265 0.97445 A20 2.09007 -0.00505 -0.00881 0.00000 -0.00969 2.08038 A21 2.14834 0.04439 0.10749 0.00000 0.10797 2.25631 A22 1.30420 0.02202 0.02288 0.00000 0.02349 1.32769 A23 2.04476 -0.03937 -0.09872 0.00000 -0.09838 1.94638 A24 2.87040 -0.01850 -0.01594 0.00000 -0.01577 2.85463 A25 0.85102 0.02358 0.08605 0.00000 0.08585 0.93687 A26 2.11580 0.02590 0.04281 0.00000 0.04084 2.15664 A27 2.08423 -0.01198 -0.02062 0.00000 -0.01964 2.06459 A28 2.08316 -0.01393 -0.02220 0.00000 -0.02122 2.06193 A29 3.29298 0.01612 0.01764 0.00000 0.01909 3.31207 A30 3.14262 0.03755 0.09711 0.00000 0.09849 3.24111 A31 3.37835 0.03193 0.05998 0.00000 0.05996 3.43831 A32 3.28251 0.02346 0.03478 0.00000 0.03473 3.31723 D1 -0.00230 -0.00337 -0.00573 0.00000 -0.00532 -0.00763 D2 -3.13521 0.00801 0.01439 0.00000 0.01506 -3.12015 D3 2.90253 -0.03530 -0.06572 0.00000 -0.06528 2.83725 D4 -3.13760 0.00343 0.00705 0.00000 0.00712 -3.13048 D5 0.01268 0.01481 0.02717 0.00000 0.02751 0.04018 D6 -0.23276 -0.02850 -0.05293 0.00000 -0.05284 -0.28560 D7 0.00173 0.00074 0.00295 0.00000 0.00308 0.00481 D8 -3.13752 0.00464 0.00851 0.00000 0.00785 -3.12967 D9 3.13706 -0.00600 -0.00976 0.00000 -0.00911 3.12795 D10 -0.00220 -0.00211 -0.00420 0.00000 -0.00434 -0.00653 D11 -0.00015 0.00201 0.00168 0.00000 0.00109 0.00094 D12 -3.13390 0.01261 0.01671 0.00000 0.01597 -3.11794 D13 3.00053 -0.02146 -0.03310 0.00000 -0.03364 2.96689 D14 3.13296 -0.00887 -0.01804 0.00000 -0.01744 3.11552 D15 -0.00079 0.00173 -0.00301 0.00000 -0.00257 -0.00335 D16 -0.14954 -0.03233 -0.05282 0.00000 -0.05217 -0.20171 D17 0.00314 0.00179 0.00508 0.00000 0.00494 0.00808 D18 3.12841 -0.01304 -0.02648 0.00000 -0.03026 3.09815 D19 -3.01816 0.00683 0.00021 0.00000 -0.00030 -3.01846 D20 3.13711 -0.00832 -0.00950 0.00000 -0.00820 3.12891 D21 -0.02079 -0.02316 -0.04106 0.00000 -0.04341 -0.06420 D22 0.11582 -0.00329 -0.01437 0.00000 -0.01344 0.10238 D23 -0.00377 -0.00449 -0.00799 0.00000 -0.00756 -0.01133 D24 3.13181 -0.00933 -0.01958 0.00000 -0.01945 3.11236 D25 -3.03833 0.00300 -0.00015 0.00000 0.00040 -3.03793 D26 -3.13015 0.00857 0.02137 0.00000 0.01890 -3.11125 D27 0.00543 0.00374 0.00978 0.00000 0.00700 0.01243 D28 0.11847 0.01607 0.02920 0.00000 0.02686 0.14533 D29 2.75446 -0.00977 -0.02063 0.00000 -0.02053 2.73393 D30 -0.39315 -0.01460 -0.03222 0.00000 -0.03242 -0.42557 D31 -0.28011 -0.00227 -0.01280 0.00000 -0.01257 -0.29267 D32 0.00132 0.00323 0.00394 0.00000 0.00350 0.00482 D33 3.14058 -0.00066 -0.00162 0.00000 -0.00127 3.13931 D34 -3.13461 0.00750 0.01483 0.00000 0.01274 -3.12188 D35 0.00465 0.00361 0.00927 0.00000 0.00797 0.01262 D36 2.74805 -0.00064 -0.00536 0.00000 -0.00601 2.74203 D37 -0.39588 -0.00452 -0.01092 0.00000 -0.01078 -0.40666 Item Value Threshold Converged? Maximum Force 0.111344 0.000450 NO RMS Force 0.035969 0.000300 NO Maximum Displacement 0.405734 0.001800 NO RMS Displacement 0.100920 0.001200 NO Predicted change in Energy=-7.617289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308593 0.248906 -0.022754 2 6 0 0.193568 0.107435 -0.019128 3 6 0 1.026058 1.408142 -0.014348 4 6 0 0.259690 2.703357 -0.012481 5 6 0 -1.253689 2.699745 -0.004698 6 6 0 -1.939017 1.466605 -0.013154 7 1 0 -1.935390 -0.652597 -0.015566 8 1 0 0.770336 -0.914013 -0.047677 9 1 0 2.148148 1.470464 -0.032867 10 1 0 0.659708 3.855461 0.031615 11 1 0 -2.012644 3.623084 0.024779 12 1 0 -3.031575 1.484132 -0.005141 13 1 0 -0.979955 3.811063 -0.123447 14 1 0 1.364808 3.012060 -0.146821 15 1 0 1.745877 0.416919 0.186897 16 1 0 -0.265465 -0.941957 0.309931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508812 0.000000 3 C 2.606625 1.544313 0.000000 4 C 2.912721 2.596772 1.504960 0.000000 5 C 2.451520 2.968978 2.620225 1.513404 0.000000 6 C 1.371246 2.528892 2.965651 2.522671 1.410808 7 H 1.098014 2.260559 3.607884 4.010089 3.420969 8 H 2.382214 1.173385 2.336430 3.653404 4.142194 9 H 3.666246 2.382943 1.123972 2.255375 3.617240 10 H 4.109063 3.777242 2.475014 1.220370 2.235640 11 H 3.447176 4.150793 3.760480 2.451691 1.195590 12 H 2.120085 3.506713 4.058355 3.509842 2.153739 13 H 3.578701 3.886502 3.132095 1.666147 1.150678 14 H 3.846750 3.134479 1.644644 1.155262 2.640884 15 H 3.066263 1.596211 1.241435 2.734282 3.774308 16 H 1.617699 1.191727 2.701139 3.697032 3.786498 6 7 8 9 10 6 C 0.000000 7 H 2.119206 0.000000 8 H 3.606816 2.718515 0.000000 9 H 4.087214 4.602496 2.753963 0.000000 10 H 3.530157 5.201860 4.771415 2.812086 0.000000 11 H 2.158069 4.276569 5.323107 4.685007 2.682445 12 H 1.092728 2.401529 4.495268 5.179815 4.387496 13 H 2.535439 4.566044 5.039405 3.907894 1.647576 14 H 3.649871 4.933381 3.972062 1.732953 1.113701 15 H 3.836704 3.838826 1.666759 1.148945 3.609355 16 H 2.950648 1.725783 1.096151 3.429695 4.893733 11 12 13 14 15 11 H 0.000000 12 H 2.369436 0.000000 13 H 1.060073 3.104473 0.000000 14 H 3.436565 4.656482 2.477269 0.000000 15 H 4.942899 4.898966 4.364251 2.644114 0.000000 16 H 4.896278 3.692769 4.825920 4.301239 2.430468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818473 1.249963 -0.029774 2 6 0 -1.480554 -0.105825 -0.031119 3 6 0 -0.557107 -1.343454 -0.010622 4 6 0 0.924996 -1.082989 0.010162 5 6 0 1.455130 0.334485 0.020994 6 6 0 0.543063 1.410570 -0.002574 7 1 0 -1.441079 2.154388 -0.033378 8 1 0 -2.639292 -0.285471 -0.074528 9 1 0 -0.894197 -2.415501 -0.030602 10 1 0 1.861367 -1.863415 0.068866 11 1 0 2.586297 0.719213 0.064390 12 1 0 0.944593 2.426798 0.007910 13 1 0 2.400025 -0.313846 -0.083419 14 1 0 0.825961 -2.226351 -0.122293 15 1 0 -1.741050 -1.666976 0.175854 16 1 0 -2.304956 0.694659 0.284794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6464180 4.4508892 2.2768960 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7341885429 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996723 -0.000043 0.000103 0.080887 Ang= -9.28 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(RPM6) = 0.625852013273 A.U. after 21 cycles NFock= 20 Conv=0.53D-08 -V/T= 1.0304 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020280644 0.036066810 -0.028123666 2 6 -0.030757542 0.025151817 -0.027515418 3 6 -0.043424289 -0.053705615 0.024351028 4 6 0.003207372 -0.022591641 0.033317757 5 6 0.024710443 -0.030011848 -0.008498761 6 6 0.011359665 -0.021475705 -0.010130726 7 1 0.007339328 0.003062449 -0.001064407 8 1 0.009328611 0.004385383 -0.035857386 9 1 0.006686919 0.003029535 -0.033270046 10 1 -0.000930111 -0.008143598 0.038743650 11 1 0.001971221 0.004464347 0.015578610 12 1 0.001465240 0.001608224 0.002486815 13 1 -0.020504712 0.040062848 -0.024786680 14 1 0.012412106 0.034707697 -0.052887891 15 1 0.021907619 0.002656926 0.050530355 16 1 0.015508776 -0.019267629 0.057126766 ------------------------------------------------------------------- Cartesian Forces: Max 0.057126766 RMS 0.025933799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041113322 RMS 0.016863142 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01379 0.01475 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02157 0.02159 0.02178 0.02191 Eigenvalues --- 0.02221 0.02227 0.02329 0.09156 0.09907 Eigenvalues --- 0.14271 0.14938 0.15956 0.15992 0.15997 Eigenvalues --- 0.15997 0.16000 0.18257 0.19957 0.20404 Eigenvalues --- 0.21587 0.26898 0.33690 0.33711 0.33719 Eigenvalues --- 0.33722 0.33726 0.34596 0.36291 0.41114 Eigenvalues --- 0.41857 0.42199 0.43450 0.46282 0.46430 Eigenvalues --- 0.46465 0.57372 RFO step: Lambda=-1.35753623D-01 EMin= 1.37883377D-02 Quartic linear search produced a step of 0.32073. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.09259752 RMS(Int)= 0.02002357 Iteration 2 RMS(Cart)= 0.02239967 RMS(Int)= 0.00606465 Iteration 3 RMS(Cart)= 0.00079027 RMS(Int)= 0.00601235 Iteration 4 RMS(Cart)= 0.00000801 RMS(Int)= 0.00601235 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00601235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85124 0.00107 0.04594 -0.00895 0.03659 2.88783 R2 2.59128 -0.02651 -0.00963 -0.04209 -0.05258 2.53870 R3 2.07495 -0.00671 -0.00064 -0.01432 -0.01497 2.05998 R4 2.91833 -0.01925 0.06057 -0.04524 0.01581 2.93414 R5 2.21738 0.00164 0.02979 -0.00252 0.02727 2.24465 R6 2.25204 0.02677 0.04222 0.04723 0.08945 2.34149 R7 2.84396 0.00825 0.04435 0.00542 0.05061 2.89457 R8 2.12400 0.00739 0.00982 0.01379 0.02360 2.14760 R9 2.34597 0.01877 0.02767 0.04160 0.06928 2.41525 R10 2.85992 -0.00579 0.04789 -0.01720 0.03104 2.89096 R11 2.30616 -0.00659 0.04877 -0.02150 0.02727 2.33343 R12 2.18313 0.02730 0.05250 0.03829 0.09079 2.27392 R13 2.66604 -0.00232 0.00621 -0.00266 0.00298 2.66902 R14 2.25934 0.00258 0.03872 -0.00197 0.03675 2.29609 R15 2.17447 0.03637 0.04731 0.05672 0.10402 2.27849 R16 2.06496 -0.00142 -0.00278 -0.00237 -0.00515 2.05981 A1 2.14238 0.00412 0.01019 0.00124 0.01128 2.15366 A2 2.08441 -0.00645 -0.00209 -0.01672 -0.01931 2.06510 A3 2.05624 0.00222 -0.00814 0.01473 0.00617 2.06241 A4 2.04623 -0.00286 -0.01021 -0.00249 -0.01284 2.03340 A5 2.17845 0.01345 0.01787 0.03685 0.04303 2.22148 A6 1.26583 0.03059 0.01633 0.13845 0.16654 1.43238 A7 2.05816 -0.01088 -0.00777 -0.03598 -0.03396 2.02420 A8 0.96369 -0.00179 0.00831 -0.00231 0.03462 0.99831 A9 2.03797 0.00091 -0.01185 0.00739 -0.00344 2.03453 A10 2.19545 0.00590 0.02140 0.01689 0.02483 2.22028 A11 1.20314 0.02213 0.04344 0.09789 0.15229 1.35543 A12 2.04955 -0.00708 -0.00961 -0.02592 -0.02629 2.02326 A13 1.00994 -0.00764 -0.01939 -0.02591 -0.01934 0.99060 A14 2.10270 -0.00201 0.00185 -0.00653 -0.00577 2.09693 A15 2.27263 0.00953 0.03810 0.02906 0.05968 2.33231 A16 1.31057 0.03788 -0.01021 0.13512 0.12650 1.43708 A17 1.90694 -0.00815 -0.04022 -0.02689 -0.06461 1.84233 A18 2.85010 -0.03871 0.00845 -0.14008 -0.13352 2.71658 A19 0.97445 -0.02324 0.04896 -0.07845 -0.02054 0.95391 A20 2.08038 -0.00510 -0.00311 -0.01056 -0.01366 2.06673 A21 2.25631 0.00688 0.03463 0.01493 0.04799 2.30430 A22 1.32769 0.02792 0.00753 0.09450 0.10168 1.42937 A23 1.94638 -0.00184 -0.03155 -0.00481 -0.03530 1.91108 A24 2.85463 -0.02485 -0.00506 -0.09313 -0.09886 2.75578 A25 0.93687 -0.01908 0.02753 -0.06966 -0.03963 0.89724 A26 2.15664 0.00489 0.01310 0.01064 0.02364 2.18028 A27 2.06459 -0.00076 -0.00630 0.00045 -0.00599 2.05860 A28 2.06193 -0.00416 -0.00681 -0.01128 -0.01824 2.04370 A29 3.31207 0.02773 0.00612 0.13596 0.15371 3.46577 A30 3.24111 0.02304 0.03159 0.10528 0.14885 3.38996 A31 3.43831 0.03585 0.01923 0.24193 0.25569 3.69400 A32 3.31723 0.03247 0.01114 0.21649 0.22484 3.54208 D1 -0.00763 -0.00326 -0.00171 -0.01637 -0.01731 -0.02494 D2 -3.12015 0.00908 0.00483 0.05187 0.05553 -3.06462 D3 2.83725 -0.03911 -0.02094 -0.25830 -0.27300 2.56425 D4 -3.13048 0.00398 0.00228 0.03180 0.03325 -3.09723 D5 0.04018 0.01631 0.00882 0.10004 0.10609 0.14627 D6 -0.28560 -0.03188 -0.01695 -0.21013 -0.22244 -0.50804 D7 0.00481 -0.00030 0.00099 -0.00129 -0.00045 0.00436 D8 -3.12967 0.00485 0.00252 0.02913 0.03100 -3.09867 D9 3.12795 -0.00751 -0.00292 -0.04904 -0.05120 3.07675 D10 -0.00653 -0.00236 -0.00139 -0.01863 -0.01974 -0.02628 D11 0.00094 0.00241 0.00035 0.00911 0.00873 0.00967 D12 -3.11794 0.01722 0.00512 0.09762 0.09962 -3.01832 D13 2.96689 -0.03006 -0.01079 -0.20738 -0.21611 2.75078 D14 3.11552 -0.00864 -0.00559 -0.05309 -0.05442 3.06110 D15 -0.00335 0.00617 -0.00082 0.03542 0.03647 0.03311 D16 -0.20171 -0.04111 -0.01673 -0.26957 -0.27927 -0.48098 D17 0.00808 0.00150 0.00158 0.01355 0.01463 0.02271 D18 3.09815 -0.01625 -0.00971 -0.10831 -0.12312 2.97503 D19 -3.01846 0.01653 -0.00010 0.07137 0.07368 -2.94477 D20 3.12891 -0.01187 -0.00263 -0.06680 -0.06516 3.06375 D21 -0.06420 -0.02961 -0.01392 -0.18866 -0.20291 -0.26711 D22 0.10238 0.00316 -0.00431 -0.00898 -0.00611 0.09627 D23 -0.01133 -0.00499 -0.00243 -0.03107 -0.03207 -0.04340 D24 3.11236 -0.00969 -0.00624 -0.06453 -0.06990 3.04246 D25 -3.03793 0.00500 0.00013 0.01099 0.01442 -3.02351 D26 -3.11125 0.00890 0.00606 0.06604 0.06809 -3.04316 D27 0.01243 0.00421 0.00225 0.03258 0.03026 0.04270 D28 0.14533 0.01890 0.00861 0.10810 0.11458 0.25991 D29 2.73393 -0.00963 -0.00658 -0.06012 -0.06520 2.66873 D30 -0.42557 -0.01433 -0.01040 -0.09358 -0.10303 -0.52859 D31 -0.29267 0.00036 -0.00403 -0.01806 -0.01871 -0.31138 D32 0.00482 0.00450 0.00112 0.02528 0.02561 0.03043 D33 3.13931 -0.00063 -0.00041 -0.00504 -0.00556 3.13375 D34 -3.12188 0.00831 0.00409 0.05291 0.05462 -3.06726 D35 0.01262 0.00318 0.00256 0.02259 0.02345 0.03607 D36 2.74203 0.00055 -0.00193 -0.00555 -0.00674 2.73529 D37 -0.40666 -0.00458 -0.00346 -0.03588 -0.03791 -0.44456 Item Value Threshold Converged? Maximum Force 0.041113 0.000450 NO RMS Force 0.016863 0.000300 NO Maximum Displacement 0.451711 0.001800 NO RMS Displacement 0.104253 0.001200 NO Predicted change in Energy=-1.037743D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353525 0.262394 -0.092058 2 6 0 0.160739 0.057155 -0.078163 3 6 0 1.033776 1.340866 -0.051664 4 6 0 0.286124 2.677553 -0.028989 5 6 0 -1.243289 2.702038 -0.003028 6 6 0 -1.936116 1.472334 -0.054521 7 1 0 -1.995067 -0.618603 -0.068144 8 1 0 0.748595 -0.969818 -0.181419 9 1 0 2.164156 1.405442 -0.149726 10 1 0 0.639047 3.848415 0.142068 11 1 0 -2.040516 3.612382 0.106613 12 1 0 -3.024962 1.514435 -0.027162 13 1 0 -1.056629 3.885567 -0.137900 14 1 0 1.385872 3.112603 -0.250875 15 1 0 1.829545 0.459543 0.421143 16 1 0 -0.155886 -0.963500 0.548966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528173 0.000000 3 C 2.619912 1.552678 0.000000 4 C 2.919833 2.623857 1.531741 0.000000 5 C 2.443756 2.995388 2.653334 1.529830 0.000000 6 C 1.343420 2.529840 2.972801 2.528153 1.412385 7 H 1.090093 2.259259 3.607448 4.008742 3.405300 8 H 2.438287 1.187817 2.331828 3.679732 4.181142 9 H 3.699185 2.415922 1.136462 2.271530 3.648748 10 H 4.109100 3.827653 2.545809 1.234800 2.208715 11 H 3.425470 4.185607 3.825716 2.511084 1.215038 12 H 2.089383 3.503564 4.062521 3.509436 2.141341 13 H 3.635606 4.017747 3.294348 1.809460 1.205725 14 H 3.956415 3.296444 1.817336 1.203307 2.672542 15 H 3.230199 1.787774 1.278094 2.739404 3.827664 16 H 1.829772 1.239063 2.661982 3.713041 3.863070 6 7 8 9 10 6 C 0.000000 7 H 2.091812 0.000000 8 H 3.631512 2.768369 0.000000 9 H 4.101922 4.626289 2.765263 0.000000 10 H 3.509397 5.190086 4.830322 2.894688 0.000000 11 H 2.148643 4.234836 5.372025 4.755581 2.690171 12 H 1.090003 2.369011 4.520514 5.191710 4.347535 13 H 2.569852 4.601421 5.180298 4.065048 1.719034 14 H 3.710073 5.038456 4.132446 1.878924 1.119630 15 H 3.928384 4.003681 1.890663 1.154374 3.602724 16 H 3.076800 1.970372 1.162578 3.388606 4.894078 11 12 13 14 15 11 H 0.000000 12 H 2.321295 0.000000 13 H 1.049976 3.083644 0.000000 14 H 3.481050 4.696770 2.564381 0.000000 15 H 5.001669 4.987987 4.514440 2.772576 0.000000 16 H 4.968520 3.834538 4.979615 4.430731 2.446084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658674 1.345601 -0.058514 2 6 0 -1.504452 0.072824 -0.054817 3 6 0 -0.730821 -1.273160 -0.029766 4 6 0 0.798008 -1.184194 0.001850 5 6 0 1.487558 0.180953 0.037533 6 6 0 0.683984 1.341340 -0.013478 7 1 0 -1.171340 2.307288 -0.033340 8 1 0 -2.684432 -0.007249 -0.165025 9 1 0 -1.165644 -2.317886 -0.134749 10 1 0 1.696361 -2.013608 0.174379 11 1 0 2.653977 0.500278 0.155077 12 1 0 1.197045 2.302430 0.020880 13 1 0 2.471602 -0.503099 -0.094771 14 1 0 0.710550 -2.362570 -0.225590 15 1 0 -1.873754 -1.606345 0.435225 16 1 0 -2.287983 0.800580 0.571066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884959 4.3389552 2.2453923 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4853869439 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998690 -0.001345 0.000426 0.051154 Ang= -5.87 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(RPM6) = 0.503662427896 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0245 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023817329 -0.000458122 -0.025971913 2 6 -0.039688289 -0.004636397 -0.011378361 3 6 -0.030447067 -0.062733277 0.041049729 4 6 0.019052848 -0.024240250 0.034213225 5 6 0.055448544 -0.002203437 -0.012734352 6 6 -0.006889536 -0.002731511 -0.013095630 7 1 0.007120418 -0.000879975 -0.002184907 8 1 -0.006791054 0.020937337 -0.041606374 9 1 -0.006890182 0.004912152 -0.042035123 10 1 -0.002065647 -0.017976386 0.041707030 11 1 0.010270033 0.001900965 0.023104284 12 1 -0.002428989 0.002100297 0.001573130 13 1 -0.023956601 0.015169430 -0.030304898 14 1 -0.018042237 0.019044762 -0.052283192 15 1 -0.003460430 0.026291676 0.048142285 16 1 0.024950861 0.025502736 0.041805068 ------------------------------------------------------------------- Cartesian Forces: Max 0.062733277 RMS 0.026269229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047225866 RMS 0.017950249 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.22D-01 DEPred=-1.04D-01 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-01 DXNew= 8.4853D-01 2.5556D+00 Trust test= 1.18D+00 RLast= 8.52D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.01551 0.01814 0.02154 0.02155 Eigenvalues --- 0.02156 0.02158 0.02163 0.02213 0.02309 Eigenvalues --- 0.02427 0.02539 0.02984 0.08603 0.09462 Eigenvalues --- 0.12551 0.14812 0.15855 0.15921 0.15953 Eigenvalues --- 0.15987 0.16100 0.18364 0.20334 0.21025 Eigenvalues --- 0.21825 0.27446 0.33528 0.33708 0.33721 Eigenvalues --- 0.33726 0.33920 0.35820 0.36596 0.40322 Eigenvalues --- 0.41405 0.43058 0.44508 0.46362 0.46437 Eigenvalues --- 0.49805 1.38000 RFO step: Lambda=-1.41349261D-01 EMin= 2.21936770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10381586 RMS(Int)= 0.02145213 Iteration 2 RMS(Cart)= 0.02503791 RMS(Int)= 0.00717015 Iteration 3 RMS(Cart)= 0.00090037 RMS(Int)= 0.00711632 Iteration 4 RMS(Cart)= 0.00001257 RMS(Int)= 0.00711632 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00711632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88783 -0.02898 0.00000 -0.00120 -0.00201 2.88582 R2 2.53870 0.00098 0.00000 -0.04378 -0.04523 2.49346 R3 2.05998 -0.00353 0.00000 -0.01838 -0.01838 2.04160 R4 2.93414 -0.03722 0.00000 -0.03213 -0.03160 2.90254 R5 2.24465 -0.01785 0.00000 -0.00224 -0.00224 2.24241 R6 2.34149 -0.00622 0.00000 0.07227 0.07227 2.41376 R7 2.89457 -0.02416 0.00000 0.01476 0.01613 2.91070 R8 2.14760 -0.00295 0.00000 0.01626 0.01626 2.16387 R9 2.41525 -0.00247 0.00000 0.05562 0.05562 2.47086 R10 2.89096 -0.03466 0.00000 -0.01327 -0.01235 2.87861 R11 2.33343 -0.01186 0.00000 0.01108 0.01108 2.34451 R12 2.27392 0.00004 0.00000 0.08789 0.08789 2.36181 R13 2.66902 0.00502 0.00000 0.01336 0.01254 2.68156 R14 2.29609 -0.00323 0.00000 0.03382 0.03382 2.32990 R15 2.27849 0.01457 0.00000 0.12027 0.12027 2.39876 R16 2.05981 0.00255 0.00000 -0.00039 -0.00039 2.05941 A1 2.15366 -0.00292 0.00000 0.00673 0.00723 2.16089 A2 2.06510 -0.00479 0.00000 -0.02794 -0.02857 2.03653 A3 2.06241 0.00735 0.00000 0.01869 0.01812 2.08054 A4 2.03340 0.00532 0.00000 -0.00235 -0.00320 2.03020 A5 2.22148 -0.00191 0.00000 0.02722 0.02035 2.24183 A6 1.43238 0.02515 0.00000 0.19333 0.20278 1.63516 A7 2.02420 -0.00454 0.00000 -0.03206 -0.02698 1.99722 A8 0.99831 0.00783 0.00000 0.05936 0.08627 1.08458 A9 2.03453 0.00379 0.00000 -0.00098 -0.00017 2.03436 A10 2.22028 0.00020 0.00000 0.02047 0.00699 2.22727 A11 1.35543 0.02469 0.00000 0.19892 0.21108 1.56650 A12 2.02326 -0.00573 0.00000 -0.03012 -0.02191 2.00135 A13 0.99060 0.00399 0.00000 0.00435 0.03952 1.03012 A14 2.09693 0.00428 0.00000 0.00263 0.00110 2.09802 A15 2.33231 -0.00072 0.00000 0.04548 0.03535 2.36766 A16 1.43708 0.03287 0.00000 0.17453 0.17559 1.61266 A17 1.84233 -0.00589 0.00000 -0.06466 -0.05821 1.78412 A18 2.71658 -0.04145 0.00000 -0.20048 -0.20395 2.51262 A19 0.95391 -0.01979 0.00000 -0.04977 -0.02950 0.92442 A20 2.06673 -0.00285 0.00000 -0.01576 -0.01569 2.05104 A21 2.30430 0.00011 0.00000 0.04327 0.03938 2.34368 A22 1.42937 0.02616 0.00000 0.14119 0.13985 1.56922 A23 1.91108 0.00244 0.00000 -0.02943 -0.02647 1.88461 A24 2.75578 -0.02640 0.00000 -0.14353 -0.14433 2.61145 A25 0.89724 -0.02138 0.00000 -0.07159 -0.06420 0.83304 A26 2.18028 -0.00779 0.00000 0.00858 0.00925 2.18953 A27 2.05860 0.00597 0.00000 0.00525 0.00473 2.06334 A28 2.04370 0.00170 0.00000 -0.01457 -0.01500 2.02870 A29 3.46577 0.03047 0.00000 0.19099 0.19958 3.66536 A30 3.38996 0.02848 0.00000 0.19794 0.21091 3.60086 A31 3.69400 0.03784 0.00000 0.25685 0.24978 3.94378 A32 3.54208 0.03637 0.00000 0.23737 0.23108 3.77316 D1 -0.02494 -0.00240 0.00000 -0.01644 -0.01640 -0.04134 D2 -3.06462 0.01184 0.00000 0.07443 0.07186 -2.99277 D3 2.56425 -0.04024 0.00000 -0.27330 -0.26618 2.29807 D4 -3.09723 0.00350 0.00000 0.02642 0.02509 -3.07214 D5 0.14627 0.01774 0.00000 0.11729 0.11334 0.25961 D6 -0.50804 -0.03434 0.00000 -0.23044 -0.22470 -0.73274 D7 0.00436 -0.00025 0.00000 0.00063 -0.00006 0.00430 D8 -3.09867 0.00346 0.00000 0.02453 0.02507 -3.07360 D9 3.07675 -0.00659 0.00000 -0.04391 -0.04427 3.03248 D10 -0.02628 -0.00289 0.00000 -0.02001 -0.01914 -0.04542 D11 0.00967 0.00166 0.00000 0.00803 0.00896 0.01863 D12 -3.01832 0.02136 0.00000 0.12779 0.12294 -2.89538 D13 2.75078 -0.03471 0.00000 -0.22933 -0.22212 2.52866 D14 3.06110 -0.01086 0.00000 -0.06902 -0.06419 2.99691 D15 0.03311 0.00884 0.00000 0.05074 0.04978 0.08290 D16 -0.48098 -0.04723 0.00000 -0.30639 -0.29528 -0.77626 D17 0.02271 0.00176 0.00000 0.01356 0.01208 0.03479 D18 2.97503 -0.01753 0.00000 -0.12733 -0.12817 2.84686 D19 -2.94477 0.02103 0.00000 0.11208 0.11851 -2.82627 D20 3.06375 -0.01536 0.00000 -0.08930 -0.08534 2.97841 D21 -0.26711 -0.03466 0.00000 -0.23019 -0.22559 -0.49270 D22 0.09627 0.00391 0.00000 0.00923 0.02109 0.11736 D23 -0.04340 -0.00419 0.00000 -0.02869 -0.02740 -0.07080 D24 3.04246 -0.01180 0.00000 -0.07938 -0.07920 2.96326 D25 -3.02351 0.00853 0.00000 0.04379 0.04853 -2.97499 D26 -3.04316 0.01005 0.00000 0.06757 0.06430 -2.97885 D27 0.04270 0.00245 0.00000 0.01688 0.01250 0.05520 D28 0.25991 0.02277 0.00000 0.14005 0.14023 0.40014 D29 2.66873 -0.01445 0.00000 -0.09311 -0.08747 2.58126 D30 -0.52859 -0.02206 0.00000 -0.14380 -0.13928 -0.66787 D31 -0.31138 -0.00173 0.00000 -0.02063 -0.01155 -0.32293 D32 0.03043 0.00347 0.00000 0.02227 0.02230 0.05272 D33 3.13375 -0.00012 0.00000 -0.00105 -0.00200 3.13175 D34 -3.06726 0.00950 0.00000 0.06002 0.05926 -3.00800 D35 0.03607 0.00591 0.00000 0.03670 0.03495 0.07103 D36 2.73529 -0.00438 0.00000 -0.02986 -0.02472 2.71057 D37 -0.44456 -0.00797 0.00000 -0.05318 -0.04903 -0.49359 Item Value Threshold Converged? Maximum Force 0.047226 0.000450 NO RMS Force 0.017950 0.000300 NO Maximum Displacement 0.487555 0.001800 NO RMS Displacement 0.117686 0.001200 NO Predicted change in Energy=-1.345518D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389468 0.272236 -0.159634 2 6 0 0.114645 0.009738 -0.131255 3 6 0 1.021225 1.248338 -0.075176 4 6 0 0.315659 2.616696 -0.028058 5 6 0 -1.205258 2.693960 0.007553 6 6 0 -1.926105 1.475847 -0.093453 7 1 0 -2.033842 -0.594492 -0.132082 8 1 0 0.689250 -1.010845 -0.321873 9 1 0 2.148787 1.298423 -0.268245 10 1 0 0.644588 3.774726 0.271966 11 1 0 -2.016768 3.601338 0.203098 12 1 0 -3.012426 1.554392 -0.056157 13 1 0 -1.143810 3.948541 -0.175619 14 1 0 1.350283 3.221285 -0.383109 15 1 0 1.863027 0.591079 0.679146 16 1 0 0.022079 -0.902455 0.758038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527110 0.000000 3 C 2.602182 1.535957 0.000000 4 C 2.901941 2.616732 1.540274 0.000000 5 C 2.434468 2.994405 2.655916 1.523294 0.000000 6 C 1.319484 2.513079 2.956154 2.516211 1.419022 7 H 1.080368 2.231835 3.568290 3.980289 3.394108 8 H 2.448201 1.186632 2.296732 3.658545 4.174119 9 H 3.685662 2.411890 1.145068 2.270659 3.643241 10 H 4.073217 3.823424 2.577790 1.240663 2.158679 11 H 3.407052 4.189786 3.852719 2.542276 1.232932 12 H 2.070899 3.488577 4.045290 3.493627 2.137413 13 H 3.684538 4.135196 3.462449 1.981321 1.269369 14 H 4.031509 3.450256 2.023764 1.249815 2.638461 15 H 3.374009 2.012846 1.307525 2.645299 3.779883 16 H 2.052922 1.277304 2.513652 3.617811 3.873472 6 7 8 9 10 6 C 0.000000 7 H 2.073500 0.000000 8 H 3.616061 2.761267 0.000000 9 H 4.082497 4.593044 2.732370 0.000000 10 H 3.467973 5.140750 4.822482 2.947290 0.000000 11 H 2.147994 4.209232 5.373115 4.783036 2.667887 12 H 1.089795 2.362434 4.511480 5.171907 4.290839 13 H 2.594793 4.629600 5.289330 4.227635 1.851731 14 H 3.723597 5.106414 4.283881 2.085233 1.110597 15 H 3.967020 4.153222 2.223950 1.216365 3.433074 16 H 3.190106 2.261408 1.273999 3.228004 4.743396 11 12 13 14 15 11 H 0.000000 12 H 2.290969 0.000000 13 H 1.012932 3.039399 0.000000 14 H 3.438766 4.681737 2.606234 0.000000 15 H 4.933669 5.023811 4.587400 2.882581 0.000000 16 H 4.974838 3.988387 5.075743 4.480131 2.371910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551204 1.392026 -0.079515 2 6 0 -1.501592 0.196705 -0.073538 3 6 0 -0.847943 -1.192985 -0.047676 4 6 0 0.691308 -1.229398 -0.004956 5 6 0 1.487260 0.067994 0.055544 6 6 0 0.762585 1.285766 -0.018634 7 1 0 -1.003668 2.371865 -0.030663 8 1 0 -2.673155 0.184618 -0.261663 9 1 0 -1.344166 -2.202773 -0.260445 10 1 0 1.551307 -2.078488 0.275568 11 1 0 2.672842 0.342113 0.253971 12 1 0 1.351632 2.201011 0.036158 13 1 0 2.558916 -0.582527 -0.143637 14 1 0 0.726035 -2.419611 -0.384727 15 1 0 -1.826168 -1.632982 0.700053 16 1 0 -2.256064 0.696130 0.828046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6050460 4.2942212 2.2580473 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0112591416 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 -0.004119 -0.000138 0.030760 Ang= -3.56 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(RPM6) = 0.380458477733 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0185 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049304169 -0.037074214 -0.016527856 2 6 -0.014878435 -0.031512549 0.026177443 3 6 0.004377316 -0.040153675 0.061452035 4 6 0.029034814 -0.004129318 0.023339843 5 6 0.057392695 0.014776001 -0.016509590 6 6 -0.022058017 0.026137847 -0.012703923 7 1 0.002941624 -0.005739472 -0.002911301 8 1 -0.020007582 0.028957852 -0.034698138 9 1 -0.019522154 0.000740762 -0.040512975 10 1 -0.000433424 -0.027799402 0.040265042 11 1 0.010883783 -0.002645894 0.028334384 12 1 -0.004325772 0.002078164 0.000316997 13 1 -0.016896262 -0.006865529 -0.031418743 14 1 -0.035756883 -0.004191384 -0.041554568 15 1 -0.032963904 0.038983272 0.016108660 16 1 0.012908032 0.048437539 0.000842689 ------------------------------------------------------------------- Cartesian Forces: Max 0.061452035 RMS 0.027191595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043119479 RMS 0.018073957 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.23D-01 DEPred=-1.35D-01 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-01 DXNew= 1.4270D+00 2.8751D+00 Trust test= 9.16D-01 RLast= 9.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01582 0.01745 0.02139 0.02155 0.02157 Eigenvalues --- 0.02161 0.02175 0.02261 0.02313 0.02484 Eigenvalues --- 0.02785 0.03915 0.05141 0.08147 0.09237 Eigenvalues --- 0.10128 0.14613 0.15340 0.15858 0.15910 Eigenvalues --- 0.15985 0.16042 0.16916 0.20436 0.20497 Eigenvalues --- 0.21738 0.27872 0.31601 0.33720 0.33724 Eigenvalues --- 0.33765 0.33902 0.34262 0.36662 0.37460 Eigenvalues --- 0.41441 0.43054 0.43855 0.45815 0.46413 Eigenvalues --- 0.46524 1.03628 RFO step: Lambda=-6.37463843D-02 EMin= 1.58245213D-02 Quartic linear search produced a step of 1.14130. Iteration 1 RMS(Cart)= 0.12974860 RMS(Int)= 0.04945044 Iteration 2 RMS(Cart)= 0.05283205 RMS(Int)= 0.02654192 Iteration 3 RMS(Cart)= 0.00603069 RMS(Int)= 0.02608883 Iteration 4 RMS(Cart)= 0.00065831 RMS(Int)= 0.02608580 Iteration 5 RMS(Cart)= 0.00008045 RMS(Int)= 0.02608575 Iteration 6 RMS(Cart)= 0.00001035 RMS(Int)= 0.02608575 Iteration 7 RMS(Cart)= 0.00000131 RMS(Int)= 0.02608575 Iteration 8 RMS(Cart)= 0.00000017 RMS(Int)= 0.02608575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88582 -0.03907 -0.00229 -0.05274 -0.05871 2.82712 R2 2.49346 0.03238 -0.05162 0.03696 -0.02172 2.47174 R3 2.04160 0.00278 -0.02098 0.00342 -0.01755 2.02404 R4 2.90254 -0.03375 -0.03606 -0.07215 -0.10681 2.79573 R5 2.24241 -0.02902 -0.00256 -0.05778 -0.06034 2.18207 R6 2.41376 -0.03494 0.08248 -0.04092 0.04155 2.45531 R7 2.91070 -0.04312 0.01840 -0.06382 -0.03886 2.87183 R8 2.16387 -0.01236 0.01856 -0.01956 -0.00100 2.16287 R9 2.47086 -0.03153 0.06347 -0.08746 -0.02399 2.44688 R10 2.87861 -0.04054 -0.01410 -0.06498 -0.07330 2.80531 R11 2.34451 -0.01633 0.01264 -0.05477 -0.04212 2.30239 R12 2.36181 -0.01982 0.10030 0.00818 0.10848 2.47029 R13 2.68156 0.00748 0.01431 0.00590 0.01610 2.69766 R14 2.32990 -0.00462 0.03859 0.00162 0.04021 2.37011 R15 2.39876 -0.00307 0.13726 0.05533 0.19259 2.59135 R16 2.05941 0.00447 -0.00045 0.00557 0.00512 2.06454 A1 2.16089 -0.00961 0.00825 -0.00936 0.00044 2.16133 A2 2.03653 -0.00085 -0.03261 -0.01163 -0.04618 1.99035 A3 2.08054 0.01014 0.02068 0.02186 0.04111 2.12164 A4 2.03020 0.00908 -0.00365 0.00310 -0.00285 2.02735 A5 2.24183 -0.01439 0.02323 -0.01777 -0.00444 2.23739 A6 1.63516 0.00887 0.23144 -0.04799 0.19677 1.83193 A7 1.99722 0.00340 -0.03080 0.00494 -0.02750 1.96971 A8 1.08458 0.01599 0.09846 0.02851 0.16851 1.25309 A9 2.03436 0.00719 -0.00020 0.02102 0.02309 2.05745 A10 2.22727 -0.01029 0.00798 -0.04450 -0.05591 2.17136 A11 1.56650 0.01711 0.24090 -0.00645 0.25708 1.82358 A12 2.00135 -0.00012 -0.02501 0.01510 -0.00655 1.99480 A13 1.03012 0.01496 0.04511 0.03464 0.17012 1.20024 A14 2.09802 0.00703 0.00125 0.00657 0.00094 2.09897 A15 2.36766 -0.01520 0.04035 -0.08810 -0.06776 2.29990 A16 1.61266 0.02212 0.20040 0.11264 0.30336 1.91603 A17 1.78412 0.00446 -0.06643 0.06250 0.00808 1.79221 A18 2.51262 -0.03566 -0.23277 -0.15657 -0.38835 2.12428 A19 0.92442 -0.01016 -0.03367 -0.06089 0.05174 0.97616 A20 2.05104 0.00097 -0.01791 -0.00264 -0.01985 2.03119 A21 2.34368 -0.00514 0.04495 -0.00446 0.02126 2.36494 A22 1.56922 0.01872 0.15962 0.08523 0.23323 1.80246 A23 1.88461 0.00348 -0.03021 0.00495 -0.01053 1.87408 A24 2.61145 -0.02434 -0.16472 -0.11303 -0.27629 2.33516 A25 0.83304 -0.01412 -0.07327 -0.04487 -0.06194 0.77110 A26 2.18953 -0.01490 0.01056 -0.02056 -0.00832 2.18121 A27 2.06334 0.00924 0.00540 0.01660 0.01954 2.08287 A28 2.02870 0.00556 -0.01712 0.00418 -0.01348 2.01522 A29 3.66536 0.01795 0.22779 -0.04489 0.19392 3.85927 A30 3.60086 0.02430 0.24071 0.01457 0.28017 3.88103 A31 3.94378 0.02375 0.28508 -0.06199 0.20922 4.15300 A32 3.77316 0.02808 0.26373 0.02909 0.27359 4.04675 D1 -0.04134 -0.00234 -0.01872 -0.03144 -0.05531 -0.09665 D2 -2.99277 0.00989 0.08201 0.03343 0.11135 -2.88142 D3 2.29807 -0.02610 -0.30380 0.03054 -0.26453 2.03354 D4 -3.07214 0.00034 0.02863 -0.04206 -0.01738 -3.08952 D5 0.25961 0.01258 0.12936 0.02281 0.14928 0.40889 D6 -0.73274 -0.02341 -0.25645 0.01992 -0.22660 -0.95934 D7 0.00430 -0.00019 -0.00007 0.00335 0.00366 0.00796 D8 -3.07360 0.00151 0.02861 -0.00117 0.03901 -3.03459 D9 3.03248 -0.00363 -0.05053 0.01217 -0.04241 2.99007 D10 -0.04542 -0.00193 -0.02185 0.00764 -0.00706 -0.05248 D11 0.01863 0.00247 0.01023 0.03254 0.04987 0.06850 D12 -2.89538 0.02014 0.14031 0.07619 0.20786 -2.68752 D13 2.52866 -0.02561 -0.25350 0.00345 -0.22372 2.30493 D14 2.99691 -0.01014 -0.07326 -0.02569 -0.08932 2.90759 D15 0.08290 0.00752 0.05682 0.01796 0.06867 0.15157 D16 -0.77626 -0.03823 -0.33700 -0.05478 -0.36291 -1.13916 D17 0.03479 0.00093 0.01379 -0.00871 0.00101 0.03580 D18 2.84686 -0.01540 -0.14628 -0.08634 -0.20080 2.64606 D19 -2.82627 0.02366 0.13525 0.10910 0.26267 -2.56359 D20 2.97841 -0.01595 -0.09740 -0.05478 -0.14839 2.83002 D21 -0.49270 -0.03228 -0.25746 -0.13241 -0.35020 -0.84290 D22 0.11736 0.00678 0.02407 0.06303 0.11327 0.23063 D23 -0.07080 -0.00334 -0.03127 -0.01820 -0.04928 -0.12008 D24 2.96326 -0.01265 -0.09039 -0.04789 -0.14050 2.82276 D25 -2.97499 0.01223 0.05538 0.07327 0.13914 -2.83585 D26 -2.97885 0.01195 0.07339 0.06046 0.11491 -2.86394 D27 0.05520 0.00263 0.01427 0.03077 0.02369 0.07890 D28 0.40014 0.02752 0.16005 0.15192 0.30333 0.70347 D29 2.58126 -0.01877 -0.09983 -0.11886 -0.16722 2.41404 D30 -0.66787 -0.02809 -0.15896 -0.14856 -0.25844 -0.92631 D31 -0.32293 -0.00320 -0.01318 -0.02740 0.02119 -0.30173 D32 0.05272 0.00274 0.02545 0.02181 0.04938 0.10210 D33 3.13175 0.00121 -0.00229 0.02668 0.01632 -3.13511 D34 -3.00800 0.01023 0.06763 0.04458 0.11403 -2.89397 D35 0.07103 0.00870 0.03989 0.04946 0.08097 0.15200 D36 2.71057 -0.00928 -0.02822 -0.07554 -0.05760 2.65297 D37 -0.49359 -0.01080 -0.05595 -0.07066 -0.09066 -0.58425 Item Value Threshold Converged? Maximum Force 0.043119 0.000450 NO RMS Force 0.018074 0.000300 NO Maximum Displacement 0.497718 0.001800 NO RMS Displacement 0.168258 0.001200 NO Predicted change in Energy=-1.370731D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385316 0.278907 -0.230382 2 6 0 0.075033 -0.032382 -0.137475 3 6 0 0.986321 1.130646 -0.062306 4 6 0 0.366041 2.516311 0.006264 5 6 0 -1.109564 2.674458 0.042773 6 6 0 -1.879522 1.486767 -0.142778 7 1 0 -2.016613 -0.586349 -0.232183 8 1 0 0.617069 -1.008611 -0.431607 9 1 0 2.078253 1.119974 -0.405153 10 1 0 0.759098 3.557970 0.501122 11 1 0 -1.903499 3.587986 0.371671 12 1 0 -2.963466 1.621266 -0.119479 13 1 0 -1.293996 3.988664 -0.302580 14 1 0 1.134197 3.375847 -0.610145 15 1 0 1.783520 0.854460 0.919928 16 1 0 0.194308 -0.767108 0.927472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496045 0.000000 3 C 2.525544 1.479436 0.000000 4 C 2.851180 2.569277 1.519709 0.000000 5 C 2.426791 2.960192 2.605212 1.484504 0.000000 6 C 1.307990 2.475505 2.889005 2.474818 1.427541 7 H 1.071078 2.165833 3.463314 3.919234 3.395762 8 H 2.389087 1.154703 2.202079 3.560874 4.095277 9 H 3.568508 2.326471 1.144541 2.247375 3.574806 10 H 3.985707 3.710307 2.502195 1.218372 2.117209 11 H 3.403084 4.157028 3.818104 2.536301 1.254209 12 H 2.074797 3.459386 3.980552 3.450005 2.138339 13 H 3.711583 4.250919 3.664130 2.240297 1.371285 14 H 4.010386 3.600176 2.315798 1.307221 2.439818 15 H 3.419940 2.196251 1.294831 2.367652 3.528700 16 H 2.220357 1.299293 2.282195 3.414522 3.785122 6 7 8 9 10 6 C 0.000000 7 H 2.079566 0.000000 8 H 3.541652 2.674763 0.000000 9 H 3.983386 4.439526 2.581983 0.000000 10 H 3.415670 5.041596 4.663027 2.916390 0.000000 11 H 2.163413 4.219302 5.303510 4.748567 2.665911 12 H 1.092505 2.404745 4.453527 5.074627 4.241868 13 H 2.574465 4.632265 5.351783 4.428541 2.246470 14 H 3.587417 5.076363 4.418457 2.454022 1.186922 15 H 3.866138 4.224251 2.580366 1.383186 2.921267 16 H 3.244404 2.503127 1.443657 2.980976 4.382586 11 12 13 14 15 11 H 0.000000 12 H 2.287519 0.000000 13 H 0.993304 2.902625 0.000000 14 H 3.199464 4.484434 2.523146 0.000000 15 H 4.622430 4.919576 4.559481 3.019956 0.000000 16 H 4.865856 4.095360 5.132782 4.517934 2.270492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578482 1.364097 -0.096383 2 6 0 -1.498375 0.184919 -0.057827 3 6 0 -0.852839 -1.146248 -0.060820 4 6 0 0.665069 -1.200153 -0.010164 5 6 0 1.455361 0.052809 0.086162 6 6 0 0.724521 1.273898 -0.026484 7 1 0 -1.078693 2.309643 -0.042171 8 1 0 -2.616330 0.141886 -0.343597 9 1 0 -1.345236 -2.102982 -0.450922 10 1 0 1.433259 -2.035732 0.432692 11 1 0 2.627924 0.347479 0.419790 12 1 0 1.321483 2.186457 0.040163 13 1 0 2.713602 -0.338617 -0.293361 14 1 0 1.093910 -2.232691 -0.687502 15 1 0 -1.441208 -1.793627 0.893806 16 1 0 -2.200245 0.342255 1.024201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7688149 4.3404226 2.3433205 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7703948217 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.008928 -0.000827 -0.013133 Ang= -1.82 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(RPM6) = 0.248108810503 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0120 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041656806 -0.055263468 -0.005832471 2 6 0.012444531 -0.056486109 0.056970056 3 6 0.061451211 0.021848019 0.071051785 4 6 0.040043804 0.065519891 -0.004689419 5 6 0.010876029 0.040324098 -0.019015544 6 6 -0.033552489 0.042413568 -0.007174338 7 1 -0.005340797 -0.008349661 -0.004276747 8 1 -0.021836122 0.022023447 -0.025741472 9 1 -0.026055728 -0.000742352 -0.028822577 10 1 0.001958975 -0.041539717 0.028135425 11 1 0.017502194 -0.013368620 0.028787846 12 1 -0.003415129 0.000608709 -0.001975198 13 1 0.000659279 -0.036902417 -0.022409013 14 1 -0.040376207 -0.042940692 -0.011710511 15 1 -0.044970875 0.019877124 -0.021145996 16 1 -0.011045484 0.042978179 -0.032151827 ------------------------------------------------------------------- Cartesian Forces: Max 0.071051785 RMS 0.032327079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051670148 RMS 0.016905825 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.32D-01 DEPred=-1.37D-01 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.35D+00 DXNew= 2.4000D+00 4.0456D+00 Trust test= 9.66D-01 RLast= 1.35D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01728 0.01917 0.02154 0.02157 0.02161 Eigenvalues --- 0.02172 0.02189 0.02440 0.02828 0.02949 Eigenvalues --- 0.04339 0.05092 0.06480 0.08290 0.09223 Eigenvalues --- 0.10211 0.14137 0.14386 0.15235 0.15714 Eigenvalues --- 0.15934 0.16040 0.16406 0.20332 0.20958 Eigenvalues --- 0.21724 0.28316 0.31327 0.33721 0.33726 Eigenvalues --- 0.33832 0.33893 0.34188 0.36953 0.39163 Eigenvalues --- 0.41485 0.43145 0.44748 0.45699 0.46402 Eigenvalues --- 0.46523 0.89462 RFO step: Lambda=-5.63893720D-02 EMin= 1.72822311D-02 Quartic linear search produced a step of 0.53919. Iteration 1 RMS(Cart)= 0.11185321 RMS(Int)= 0.02574991 Iteration 2 RMS(Cart)= 0.01564956 RMS(Int)= 0.01972455 Iteration 3 RMS(Cart)= 0.00087528 RMS(Int)= 0.01971469 Iteration 4 RMS(Cart)= 0.00006375 RMS(Int)= 0.01971465 Iteration 5 RMS(Cart)= 0.00000463 RMS(Int)= 0.01971465 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.01971465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82712 -0.01879 -0.03165 0.02504 -0.00849 2.81863 R2 2.47174 0.05043 -0.01171 0.03972 0.02444 2.49618 R3 2.02404 0.00990 -0.00947 0.01821 0.00874 2.03279 R4 2.79573 0.01033 -0.05759 0.06467 0.00627 2.80199 R5 2.18207 -0.02231 -0.03253 -0.00447 -0.03701 2.14507 R6 2.45531 -0.05167 0.02240 -0.04962 -0.02721 2.42810 R7 2.87183 -0.03544 -0.02095 -0.00298 -0.02090 2.85093 R8 2.16287 -0.01622 -0.00054 -0.01473 -0.01527 2.14760 R9 2.44688 -0.04797 -0.01293 -0.08132 -0.09426 2.35262 R10 2.80531 -0.01441 -0.03952 0.02862 -0.00640 2.79891 R11 2.30239 -0.02346 -0.02271 -0.06006 -0.08278 2.21961 R12 2.47029 -0.04644 0.05849 -0.05121 0.00728 2.47757 R13 2.69766 0.01307 0.00868 0.01070 0.01762 2.71529 R14 2.37011 -0.01327 0.02168 -0.03051 -0.00883 2.36128 R15 2.59135 -0.02981 0.10384 -0.02334 0.08051 2.67186 R16 2.06454 0.00342 0.00276 -0.00222 0.00054 2.06508 A1 2.16133 -0.01256 0.00024 -0.01152 -0.01072 2.15061 A2 1.99035 0.00577 -0.02490 0.01927 -0.00693 1.98342 A3 2.12164 0.00676 0.02217 -0.00617 0.01554 2.13719 A4 2.02735 0.00857 -0.00154 0.00143 -0.00219 2.02516 A5 2.23739 -0.01910 -0.00239 -0.01885 -0.02928 2.20810 A6 1.83193 -0.00933 0.10610 -0.03778 0.07116 1.90309 A7 1.96971 0.00726 -0.01483 -0.00086 -0.02208 1.94763 A8 1.25309 0.01913 0.09086 0.07168 0.16871 1.42180 A9 2.05745 0.00580 0.01245 0.00698 0.02092 2.07837 A10 2.17136 -0.01071 -0.03015 -0.01235 -0.05344 2.11792 A11 1.82358 0.00096 0.13861 -0.05247 0.09228 1.91586 A12 1.99480 0.00042 -0.00353 -0.01095 -0.01842 1.97638 A13 1.20024 0.02022 0.09172 0.06960 0.18911 1.38935 A14 2.09897 0.00293 0.00051 -0.01992 -0.02278 2.07618 A15 2.29990 -0.02809 -0.03654 -0.11748 -0.14623 2.15367 A16 1.91603 0.00396 0.16357 0.01485 0.15470 2.07072 A17 1.79221 0.02095 0.00436 0.10718 0.09815 1.89035 A18 2.12428 -0.01547 -0.20939 -0.03282 -0.22697 1.89731 A19 0.97616 0.01388 0.02790 0.07545 0.21077 1.18693 A20 2.03119 0.00998 -0.01070 0.02972 0.01714 2.04832 A21 2.36494 -0.01855 0.01146 -0.07427 -0.07133 2.29361 A22 1.80246 0.00342 0.12576 0.01159 0.12786 1.93032 A23 1.87408 0.00721 -0.00568 0.03692 0.03732 1.91140 A24 2.33516 -0.02000 -0.14898 -0.08714 -0.22987 2.10529 A25 0.77110 0.00160 -0.03340 0.03734 0.08318 0.85428 A26 2.18121 -0.01516 -0.00448 -0.01003 -0.01307 2.16815 A27 2.08287 0.00741 0.01053 0.00006 0.00802 2.09089 A28 2.01522 0.00775 -0.00727 0.01069 0.00340 2.01862 A29 3.85927 -0.00076 0.10456 -0.03634 0.06898 3.92825 A30 3.88103 0.00676 0.15106 -0.04550 0.11321 3.99424 A31 4.15300 0.00592 0.11281 -0.00319 0.10635 4.25935 A32 4.04675 0.01076 0.14752 -0.00265 0.13929 4.18605 D1 -0.09665 -0.00241 -0.02982 -0.01931 -0.05401 -0.15066 D2 -2.88142 0.00700 0.06004 0.04506 0.10235 -2.77907 D3 2.03354 -0.00833 -0.14263 -0.01612 -0.16036 1.87318 D4 -3.08952 -0.00294 -0.00937 -0.03094 -0.04052 -3.13004 D5 0.40889 0.00647 0.08049 0.03343 0.11584 0.52473 D6 -0.95934 -0.00886 -0.12218 -0.02775 -0.14687 -1.10620 D7 0.00796 0.00070 0.00197 0.00589 0.01174 0.01970 D8 -3.03459 0.00029 0.02104 -0.00390 0.03054 -3.00404 D9 2.99007 0.00102 -0.02287 0.02036 -0.00501 2.98506 D10 -0.05248 0.00061 -0.00381 0.01058 0.01379 -0.03869 D11 0.06850 0.00314 0.02689 0.01169 0.04271 0.11122 D12 -2.68752 0.01677 0.11208 0.06447 0.17790 -2.50961 D13 2.30493 -0.00762 -0.12063 0.01434 -0.09658 2.20835 D14 2.90759 -0.01038 -0.04816 -0.04672 -0.09303 2.81456 D15 0.15157 0.00325 0.03703 0.00606 0.04216 0.19373 D16 -1.13916 -0.02114 -0.19568 -0.04406 -0.23232 -1.37148 D17 0.03580 0.00051 0.00055 0.00813 0.00780 0.04360 D18 2.64606 -0.00385 -0.10827 -0.04021 -0.11294 2.53312 D19 -2.56359 0.02016 0.14163 0.08221 0.23272 -2.33087 D20 2.83002 -0.01437 -0.08001 -0.04022 -0.12556 2.70446 D21 -0.84290 -0.01873 -0.18883 -0.08856 -0.24630 -1.08920 D22 0.23063 0.00529 0.06107 0.03386 0.09936 0.32999 D23 -0.12008 -0.00321 -0.02657 -0.02382 -0.05137 -0.17144 D24 2.82276 -0.01197 -0.07575 -0.07509 -0.14351 2.67925 D25 -2.83585 0.01437 0.07502 0.08142 0.15416 -2.68169 D26 -2.86394 0.01243 0.06196 0.06495 0.11381 -2.75013 D27 0.07890 0.00367 0.01278 0.01369 0.02167 0.10057 D28 0.70347 0.03001 0.16355 0.17019 0.31934 1.02281 D29 2.41404 -0.01826 -0.09016 -0.09149 -0.14244 2.27161 D30 -0.92631 -0.02702 -0.13935 -0.14276 -0.23458 -1.16088 D31 -0.30173 -0.00068 0.01143 0.01375 0.06309 -0.23864 D32 0.10210 0.00199 0.02662 0.01766 0.04410 0.14620 D33 -3.13511 0.00243 0.00880 0.02662 0.02628 -3.10883 D34 -2.89397 0.01146 0.06148 0.06773 0.12881 -2.76516 D35 0.15200 0.01190 0.04366 0.07669 0.11099 0.26299 D36 2.65297 -0.01061 -0.03106 -0.08007 -0.06234 2.59063 D37 -0.58425 -0.01017 -0.04888 -0.07111 -0.08015 -0.66440 Item Value Threshold Converged? Maximum Force 0.051670 0.000450 NO RMS Force 0.016906 0.000300 NO Maximum Displacement 0.383690 0.001800 NO RMS Displacement 0.119528 0.001200 NO Predicted change in Energy=-6.878693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378521 0.274780 -0.269044 2 6 0 0.067388 -0.053518 -0.106878 3 6 0 0.992005 1.102717 -0.024688 4 6 0 0.418952 2.496868 0.038345 5 6 0 -1.052002 2.666664 0.072663 6 6 0 -1.857078 1.502254 -0.173483 7 1 0 -2.015184 -0.591166 -0.313086 8 1 0 0.595252 -0.984386 -0.485484 9 1 0 2.028905 1.064669 -0.488298 10 1 0 0.905545 3.368502 0.657290 11 1 0 -1.768167 3.578386 0.538724 12 1 0 -2.937626 1.665374 -0.173160 13 1 0 -1.420322 3.922962 -0.461314 14 1 0 0.931157 3.422512 -0.736088 15 1 0 1.692941 1.009398 0.999952 16 1 0 0.238618 -0.647210 1.019692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491553 0.000000 3 C 2.522812 1.482751 0.000000 4 C 2.874556 2.578595 1.508648 0.000000 5 C 2.438132 2.946974 2.575533 1.481120 0.000000 6 C 1.320924 2.475566 2.880806 2.492878 1.436867 7 H 1.075705 2.160716 3.463466 3.947718 3.419061 8 H 2.351196 1.135121 2.173879 3.524856 4.044149 9 H 3.504647 2.289841 1.136461 2.218219 3.517535 10 H 3.955524 3.605091 2.367773 1.174569 2.160175 11 H 3.423175 4.120290 3.750323 2.490693 1.249537 12 H 2.091352 3.462526 3.972483 3.464496 2.149090 13 H 3.653484 4.260434 3.736809 2.380407 1.413886 14 H 3.932042 3.636590 2.427187 1.311075 2.271190 15 H 3.403512 2.235461 1.244953 2.181811 3.337830 16 H 2.264077 1.284893 2.172686 3.298603 3.680261 6 7 8 9 10 6 C 0.000000 7 H 2.104018 0.000000 8 H 3.506372 2.645509 0.000000 9 H 3.923194 4.373459 2.500799 0.000000 10 H 3.435862 5.015103 4.511081 2.807483 0.000000 11 H 2.196696 4.262835 5.239623 4.668116 2.684556 12 H 1.092791 2.441813 4.427189 5.012643 4.284886 13 H 2.476576 4.555566 5.305204 4.479703 2.639764 14 H 3.431934 4.996946 4.426781 2.612638 1.394659 15 H 3.771272 4.246889 2.717834 1.526701 2.510534 16 H 3.230449 2.618981 1.583171 2.899946 4.086816 11 12 13 14 15 11 H 0.000000 12 H 2.352452 0.000000 13 H 1.113465 2.735315 0.000000 14 H 2.989280 4.286246 2.419795 0.000000 15 H 4.334939 4.821685 4.507390 3.068756 0.000000 16 H 4.702571 4.106028 5.082512 4.486090 2.204494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605964 1.361682 -0.102982 2 6 0 -1.505517 0.174275 -0.028168 3 6 0 -0.839349 -1.149975 -0.061824 4 6 0 0.667358 -1.214142 -0.020175 5 6 0 1.435424 0.045605 0.109544 6 6 0 0.710207 1.278355 -0.028205 7 1 0 -1.127967 2.301444 -0.064230 8 1 0 -2.575737 0.113084 -0.401513 9 1 0 -1.311314 -2.035843 -0.594769 10 1 0 1.263317 -2.067388 0.524265 11 1 0 2.567706 0.278211 0.584069 12 1 0 1.309042 2.189868 0.040597 13 1 0 2.725027 -0.097977 -0.452047 14 1 0 1.286679 -1.998798 -0.868511 15 1 0 -1.205383 -1.830441 0.914337 16 1 0 -2.104330 0.173038 1.108657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7504566 4.3768186 2.3742832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0216382734 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.008191 -0.000299 -0.008325 Ang= -1.34 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(RPM6) = 0.171907947442 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028364776 -0.037691181 0.001144166 2 6 0.020938889 -0.046121793 0.063166884 3 6 0.066165835 0.034298687 0.055043398 4 6 0.026609802 0.093766103 -0.025045372 5 6 -0.029205633 0.074526513 -0.020838603 6 6 -0.022377669 0.021804770 -0.001032968 7 1 -0.004846361 -0.004709710 -0.005318357 8 1 -0.020180282 0.016535642 -0.019159282 9 1 -0.024064057 -0.001591645 -0.019658421 10 1 -0.005044247 -0.036551149 0.013342833 11 1 0.031477874 -0.025437840 0.012727470 12 1 -0.001583375 0.000340601 -0.003460555 13 1 0.014347610 -0.060599386 0.002646582 14 1 -0.026013834 -0.059708541 0.012793936 15 1 -0.034780774 0.001042072 -0.024968818 16 1 -0.019808554 0.030096855 -0.041382891 ------------------------------------------------------------------- Cartesian Forces: Max 0.093766103 RMS 0.033507405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059875540 RMS 0.015824731 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.62D-02 DEPred=-6.88D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.0363D+00 3.0199D+00 Trust test= 1.11D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.01973 0.02155 0.02161 0.02167 Eigenvalues --- 0.02177 0.02190 0.02655 0.03006 0.03562 Eigenvalues --- 0.05316 0.05400 0.06771 0.08145 0.08819 Eigenvalues --- 0.10595 0.13274 0.13687 0.14615 0.15324 Eigenvalues --- 0.15861 0.15933 0.16241 0.20205 0.20939 Eigenvalues --- 0.21657 0.27396 0.31129 0.33617 0.33722 Eigenvalues --- 0.33727 0.33905 0.34478 0.36424 0.39545 Eigenvalues --- 0.42106 0.43140 0.44273 0.46211 0.46447 Eigenvalues --- 0.48308 0.64945 RFO step: Lambda=-5.78805531D-02 EMin= 1.81087234D-02 Quartic linear search produced a step of 0.80185. Iteration 1 RMS(Cart)= 0.09990099 RMS(Int)= 0.02180987 Iteration 2 RMS(Cart)= 0.01479665 RMS(Int)= 0.01375270 Iteration 3 RMS(Cart)= 0.00038073 RMS(Int)= 0.01374866 Iteration 4 RMS(Cart)= 0.00001581 RMS(Int)= 0.01374865 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.01374865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81863 -0.01416 -0.00681 0.00618 -0.00078 2.81785 R2 2.49618 0.02953 0.01960 0.00294 0.02046 2.51665 R3 2.03279 0.00688 0.00701 0.01007 0.01708 2.04987 R4 2.80199 0.01642 0.00502 0.05757 0.06227 2.86426 R5 2.14507 -0.01655 -0.02967 -0.01041 -0.04008 2.10499 R6 2.42810 -0.05283 -0.02182 -0.09219 -0.11401 2.31408 R7 2.85093 -0.01793 -0.01676 0.01723 0.00174 2.85267 R8 2.14760 -0.01388 -0.01224 -0.01878 -0.03102 2.11658 R9 2.35262 -0.04021 -0.07558 -0.08157 -0.15715 2.19547 R10 2.79891 -0.00686 -0.00513 0.02328 0.02059 2.81950 R11 2.21961 -0.02218 -0.06637 -0.06963 -0.13600 2.08361 R12 2.47757 -0.05988 0.00584 -0.11673 -0.11089 2.36668 R13 2.71529 0.01154 0.01413 0.00673 0.01942 2.73470 R14 2.36128 -0.03185 -0.00708 -0.10850 -0.11558 2.24570 R15 2.67186 -0.05858 0.06455 -0.12978 -0.06523 2.60663 R16 2.06508 0.00162 0.00043 -0.00491 -0.00448 2.06060 A1 2.15061 -0.00767 -0.00860 -0.00236 -0.01042 2.14019 A2 1.98342 0.00495 -0.00556 0.01516 0.00861 1.99203 A3 2.13719 0.00288 0.01246 -0.01109 0.00099 2.13817 A4 2.02516 0.00735 -0.00175 0.00776 0.00337 2.02853 A5 2.20810 -0.01794 -0.02348 -0.03681 -0.06809 2.14001 A6 1.90309 -0.01546 0.05706 -0.06600 -0.00697 1.89613 A7 1.94763 0.00698 -0.01770 0.00680 -0.02209 1.92554 A8 1.42180 0.01720 0.13528 0.07499 0.21247 1.63427 A9 2.07837 0.00131 0.01678 -0.00708 0.00969 2.08806 A10 2.11792 -0.00733 -0.04285 -0.01587 -0.07104 2.04688 A11 1.91586 -0.00752 0.07400 -0.08214 -0.00611 1.90976 A12 1.97638 0.00051 -0.01477 -0.00797 -0.03148 1.94490 A13 1.38935 0.01595 0.15163 0.07510 0.23476 1.62411 A14 2.07618 -0.00072 -0.01827 -0.02002 -0.03868 2.03751 A15 2.15367 -0.01519 -0.11725 -0.03275 -0.14294 2.01073 A16 2.07072 -0.00973 0.12404 -0.07162 0.02908 2.09980 A17 1.89035 0.01266 0.07870 0.02111 0.07874 1.96910 A18 1.89731 0.00294 -0.18200 0.07160 -0.10524 1.79207 A19 1.18693 0.01775 0.16901 0.08081 0.28809 1.47502 A20 2.04832 0.00902 0.01374 0.02622 0.03704 2.08536 A21 2.29361 -0.02346 -0.05720 -0.10184 -0.15155 2.14206 A22 1.93032 0.00071 0.10253 0.00512 0.10033 2.03065 A23 1.91140 0.01306 0.02993 0.06842 0.08926 2.00066 A24 2.10529 -0.01470 -0.18432 -0.05187 -0.22459 1.88070 A25 0.85428 0.00828 0.06670 0.03308 0.18167 1.03594 A26 2.16815 -0.00957 -0.01048 -0.00596 -0.01552 2.15263 A27 2.09089 0.00420 0.00643 -0.00098 0.00366 2.09455 A28 2.01862 0.00558 0.00273 0.00973 0.01253 2.03115 A29 3.92825 -0.00811 0.05531 -0.05824 -0.00359 3.92466 A30 3.99424 -0.00621 0.09077 -0.08922 0.00358 3.99782 A31 4.25935 -0.00201 0.08527 -0.01563 0.06860 4.32795 A32 4.18605 0.00049 0.11169 -0.03347 0.07668 4.26272 D1 -0.15066 -0.00174 -0.04331 -0.01392 -0.06043 -0.21109 D2 -2.77907 0.00390 0.08207 0.03480 0.11061 -2.66846 D3 1.87318 0.00026 -0.12858 0.00171 -0.12902 1.74415 D4 -3.13004 -0.00322 -0.03249 -0.02451 -0.05526 3.09789 D5 0.52473 0.00242 0.09289 0.02422 0.11578 0.64052 D6 -1.10620 -0.00121 -0.11776 -0.00888 -0.12385 -1.23006 D7 0.01970 0.00279 0.00942 0.03074 0.04372 0.06342 D8 -3.00404 0.00013 0.02449 0.00039 0.03551 -2.96853 D9 2.98506 0.00445 -0.00402 0.04470 0.03868 3.02374 D10 -0.03869 0.00180 0.01106 0.01435 0.03047 -0.00821 D11 0.11122 0.00060 0.03425 -0.01720 0.01907 0.13029 D12 -2.50961 0.01245 0.14265 0.05267 0.19587 -2.31374 D13 2.20835 0.00011 -0.07744 0.01628 -0.05760 2.15075 D14 2.81456 -0.01161 -0.07459 -0.07175 -0.14646 2.66810 D15 0.19373 0.00024 0.03381 -0.00188 0.03034 0.22407 D16 -1.37148 -0.01210 -0.18629 -0.03828 -0.22314 -1.59462 D17 0.04360 0.00217 0.00625 0.03116 0.03604 0.07964 D18 2.53312 0.00101 -0.09056 -0.01803 -0.08297 2.45015 D19 -2.33087 0.01120 0.18661 0.02883 0.22197 -2.10890 D20 2.70446 -0.01105 -0.10068 -0.03563 -0.14351 2.56095 D21 -1.08920 -0.01221 -0.19749 -0.08481 -0.26252 -1.35172 D22 0.32999 -0.00202 0.07967 -0.03795 0.04242 0.37241 D23 -0.17144 -0.00226 -0.04119 -0.01868 -0.05989 -0.23133 D24 2.67925 -0.00596 -0.11507 -0.03893 -0.13853 2.54073 D25 -2.68169 0.01041 0.12361 0.02993 0.14408 -2.53761 D26 -2.75013 0.00766 0.09126 0.04001 0.13057 -2.61956 D27 0.10057 0.00396 0.01738 0.01976 0.05193 0.15250 D28 1.02281 0.02032 0.25607 0.08861 0.33454 1.35735 D29 2.27161 -0.01542 -0.11421 -0.06986 -0.16709 2.10452 D30 -1.16088 -0.01912 -0.18810 -0.09011 -0.24573 -1.40661 D31 -0.23864 -0.00276 0.05059 -0.02126 0.03688 -0.20176 D32 0.14620 -0.00049 0.03536 -0.01130 0.02346 0.16966 D33 -3.10883 0.00203 0.02108 0.01731 0.03093 -3.07790 D34 -2.76516 0.00834 0.10328 0.03130 0.13403 -2.63113 D35 0.26299 0.01087 0.08900 0.05991 0.14150 0.40450 D36 2.59063 -0.00749 -0.04998 -0.03963 -0.05158 2.53905 D37 -0.66440 -0.00496 -0.06427 -0.01102 -0.04411 -0.70851 Item Value Threshold Converged? Maximum Force 0.059876 0.000450 NO RMS Force 0.015825 0.000300 NO Maximum Displacement 0.387908 0.001800 NO RMS Displacement 0.107206 0.001200 NO Predicted change in Energy=-6.791112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361103 0.280346 -0.292324 2 6 0 0.074458 -0.048315 -0.058564 3 6 0 1.024686 1.128922 0.033812 4 6 0 0.472579 2.533669 0.059369 5 6 0 -1.012678 2.670677 0.096186 6 6 0 -1.841416 1.517643 -0.182974 7 1 0 -2.003710 -0.587473 -0.395382 8 1 0 0.578525 -0.915299 -0.543388 9 1 0 1.971721 1.072119 -0.561504 10 1 0 0.983161 3.226417 0.748668 11 1 0 -1.562895 3.545794 0.682415 12 1 0 -2.918203 1.688389 -0.202877 13 1 0 -1.545301 3.746101 -0.583842 14 1 0 0.802937 3.358776 -0.822988 15 1 0 1.587683 1.092165 1.049413 16 1 0 0.191422 -0.511125 1.069120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491139 0.000000 3 C 2.553123 1.515703 0.000000 4 C 2.926354 2.615159 1.509567 0.000000 5 C 2.446636 2.932360 2.555730 1.492017 0.000000 6 C 1.331752 2.477554 2.900455 2.538821 1.447143 7 H 1.084746 2.173228 3.507335 4.010030 3.440832 8 H 2.292325 1.113911 2.170497 3.502845 3.974947 9 H 3.436143 2.260073 1.120045 2.183813 3.448852 10 H 3.906223 3.493027 2.216355 1.102599 2.172085 11 H 3.413794 4.018407 3.599657 2.357061 1.188374 12 H 2.101225 3.463089 3.989411 3.504380 2.164568 13 H 3.482868 4.158982 3.719672 2.440400 1.379370 14 H 3.800186 3.566974 2.399069 1.252394 2.148213 15 H 3.339858 2.195031 1.161793 2.074025 3.187824 16 H 2.211400 1.224559 2.110911 3.220158 3.538407 6 7 8 9 10 6 C 0.000000 7 H 2.122021 0.000000 8 H 3.450394 2.607165 0.000000 9 H 3.857692 4.311136 2.427170 0.000000 10 H 3.430174 4.977550 4.357402 2.708284 0.000000 11 H 2.222581 4.294166 5.098001 4.489979 2.566864 12 H 1.090423 2.460265 4.372898 4.941635 4.300187 13 H 2.283506 4.361825 5.122589 4.418158 2.904956 14 H 3.285116 4.861378 4.289085 2.581324 1.587482 15 H 3.668587 4.219801 2.754147 1.656182 2.238511 16 H 3.133061 2.639924 1.706864 2.887050 3.833897 11 12 13 14 15 11 H 0.000000 12 H 2.463850 0.000000 13 H 1.282123 2.502833 0.000000 14 H 2.810405 4.125726 2.391952 0.000000 15 H 4.010128 4.714523 4.418879 3.042900 0.000000 16 H 4.436864 4.015670 4.885945 4.350880 2.126140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652063 1.350382 -0.108946 2 6 0 -1.510003 0.136536 0.009431 3 6 0 -0.793651 -1.198041 -0.046237 4 6 0 0.715436 -1.235955 -0.042942 5 6 0 1.419412 0.069136 0.122198 6 6 0 0.675866 1.302456 -0.020230 7 1 0 -1.203051 2.284772 -0.107962 8 1 0 -2.510560 0.059066 -0.473976 9 1 0 -1.221317 -1.982402 -0.721797 10 1 0 1.163572 -2.042895 0.560174 11 1 0 2.446632 0.175219 0.710244 12 1 0 1.251467 2.225953 0.049468 13 1 0 2.608952 0.213800 -0.560977 14 1 0 1.336473 -1.764942 -0.993193 15 1 0 -1.034009 -1.805853 0.914261 16 1 0 -1.968149 0.090202 1.144111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6647072 4.4648754 2.3986160 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6505528841 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.006812 -0.001405 -0.014965 Ang= -1.89 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(RPM6) = 0.960492713005E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015671658 -0.020513775 0.003793308 2 6 0.019990822 -0.017785440 0.050723043 3 6 0.037363038 0.019327944 0.024087380 4 6 -0.001317352 0.066214271 -0.045942938 5 6 -0.048971873 0.086884555 -0.026990501 6 6 -0.010135105 -0.000386116 0.007311476 7 1 -0.001372731 -0.000429184 -0.005375009 8 1 -0.014345404 0.008822557 -0.012131245 9 1 -0.015349339 -0.002874910 -0.010707731 10 1 -0.001396862 -0.009765194 0.016864326 11 1 0.020648044 -0.029346340 0.011464414 12 1 -0.000905596 0.001375885 -0.003873328 13 1 0.035100784 -0.056975453 0.014538863 14 1 -0.007677574 -0.049773416 0.020418570 15 1 -0.011759609 -0.007505463 -0.009954606 16 1 -0.015542901 0.012730077 -0.034226021 ------------------------------------------------------------------- Cartesian Forces: Max 0.086884555 RMS 0.027309386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065142113 RMS 0.012281098 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.59D-02 DEPred=-6.79D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 5.0454D+00 3.1573D+00 Trust test= 1.12D+00 RLast= 1.05D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01944 0.02055 0.02155 0.02168 0.02176 Eigenvalues --- 0.02190 0.02211 0.02635 0.03232 0.04076 Eigenvalues --- 0.05540 0.05998 0.07228 0.08157 0.09183 Eigenvalues --- 0.11110 0.12190 0.12722 0.13888 0.14173 Eigenvalues --- 0.15763 0.15831 0.16072 0.20153 0.20808 Eigenvalues --- 0.21587 0.26063 0.30856 0.32473 0.33723 Eigenvalues --- 0.33727 0.33906 0.34294 0.34980 0.37644 Eigenvalues --- 0.41798 0.42742 0.44297 0.46047 0.46512 Eigenvalues --- 0.47614 0.58134 RFO step: Lambda=-4.68675366D-02 EMin= 1.94376277D-02 Quartic linear search produced a step of 0.88987. Iteration 1 RMS(Cart)= 0.08187716 RMS(Int)= 0.02567733 Iteration 2 RMS(Cart)= 0.01813821 RMS(Int)= 0.00793236 Iteration 3 RMS(Cart)= 0.00043205 RMS(Int)= 0.00791963 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00791963 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00791963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81785 -0.01023 -0.00070 0.01287 0.01165 2.82949 R2 2.51665 0.01205 0.01821 -0.00317 0.01292 2.52956 R3 2.04987 0.00167 0.01520 0.00005 0.01526 2.06513 R4 2.86426 0.00614 0.05541 0.03487 0.09079 2.95505 R5 2.10499 -0.00808 -0.03567 0.01256 -0.02311 2.08188 R6 2.31408 -0.03781 -0.10146 -0.06578 -0.16724 2.14684 R7 2.85267 0.00097 0.00155 0.05026 0.05334 2.90600 R8 2.11658 -0.00714 -0.02760 -0.00297 -0.03057 2.08601 R9 2.19547 -0.01416 -0.13984 0.01090 -0.12894 2.06653 R10 2.81950 -0.00276 0.01833 0.03753 0.05736 2.87687 R11 2.08361 0.00376 -0.12102 0.04199 -0.07903 2.00458 R12 2.36668 -0.04920 -0.09868 -0.10348 -0.20215 2.16453 R13 2.73470 0.01000 0.01728 0.00912 0.02515 2.75986 R14 2.24570 -0.02552 -0.10285 -0.06611 -0.16896 2.07674 R15 2.60663 -0.06514 -0.05804 -0.16989 -0.22794 2.37870 R16 2.06060 0.00118 -0.00398 -0.00229 -0.00627 2.05433 A1 2.14019 -0.00168 -0.00927 0.00735 -0.00217 2.13802 A2 1.99203 0.00196 0.00766 0.00748 0.01484 2.00687 A3 2.13817 0.00019 0.00088 -0.00947 -0.00898 2.12920 A4 2.02853 0.00504 0.00300 0.00097 0.00123 2.02976 A5 2.14001 -0.01320 -0.06059 -0.03253 -0.10006 2.03995 A6 1.89613 -0.01295 -0.00620 -0.04084 -0.04499 1.85114 A7 1.92554 0.00504 -0.01966 0.01072 -0.02527 1.90027 A8 1.63427 0.01037 0.18907 0.01554 0.20701 1.84127 A9 2.08806 -0.00158 0.00862 -0.01145 -0.00302 2.08505 A10 2.04688 -0.00424 -0.06322 -0.01057 -0.08707 1.95981 A11 1.90976 -0.00795 -0.00543 -0.06315 -0.06728 1.84247 A12 1.94490 0.00049 -0.02801 -0.00156 -0.04489 1.90001 A13 1.62411 0.00734 0.20891 0.00790 0.22178 1.84588 A14 2.03751 0.00003 -0.03442 -0.00068 -0.03482 2.00268 A15 2.01073 -0.00431 -0.12720 0.01406 -0.11397 1.89676 A16 2.09980 -0.01414 0.02588 -0.10800 -0.09552 2.00428 A17 1.96910 0.00124 0.07007 -0.04504 0.00198 1.97107 A18 1.79207 0.00926 -0.09365 0.10315 -0.00034 1.79173 A19 1.47502 0.01102 0.25636 0.04779 0.31081 1.78583 A20 2.08536 0.00199 0.03296 -0.00656 0.02324 2.10859 A21 2.14206 -0.00937 -0.13486 0.00285 -0.12694 2.01513 A22 2.03065 -0.00946 0.08928 -0.12563 -0.04293 1.98771 A23 2.00066 0.00549 0.07943 -0.02097 0.04418 2.04484 A24 1.88070 0.00120 -0.19985 0.07846 -0.11986 1.76084 A25 1.03594 0.01586 0.16166 0.14450 0.34411 1.38005 A26 2.15263 -0.00385 -0.01381 0.01239 -0.00042 2.15221 A27 2.09455 0.00264 0.00326 -0.00056 0.00107 2.09562 A28 2.03115 0.00163 0.01115 -0.00689 0.00312 2.03427 A29 3.92466 -0.00790 -0.00320 -0.03987 -0.04376 3.88090 A30 3.99782 -0.00953 0.00319 -0.07460 -0.07030 3.92752 A31 4.32795 -0.00632 0.06104 -0.05745 0.00334 4.33129 A32 4.26272 -0.00580 0.06823 -0.07049 -0.00361 4.25911 D1 -0.21109 -0.00067 -0.05377 -0.00042 -0.05551 -0.26660 D2 -2.66846 0.00193 0.09843 0.02783 0.11675 -2.55171 D3 1.74415 0.00565 -0.11481 0.05703 -0.05885 1.68530 D4 3.09789 -0.00372 -0.04917 -0.03421 -0.08093 3.01696 D5 0.64052 -0.00112 0.10303 -0.00596 0.09134 0.73185 D6 -1.23006 0.00260 -0.11021 0.02324 -0.08427 -1.31433 D7 0.06342 0.00237 0.03891 0.02498 0.06575 0.12917 D8 -2.96853 -0.00247 0.03160 -0.03015 0.00793 -2.96060 D9 3.02374 0.00582 0.03442 0.06336 0.09522 3.11896 D10 -0.00821 0.00097 0.02712 0.00823 0.03741 0.02919 D11 0.13029 -0.00124 0.01697 -0.02466 -0.00733 0.12296 D12 -2.31374 0.00654 0.17430 0.01109 0.18064 -2.13310 D13 2.15075 0.00455 -0.05126 0.04583 -0.00372 2.14703 D14 2.66810 -0.01056 -0.13033 -0.06564 -0.19620 2.47190 D15 0.22407 -0.00277 0.02700 -0.02990 -0.00823 0.21585 D16 -1.59462 -0.00476 -0.19856 0.00485 -0.19259 -1.78721 D17 0.07964 0.00258 0.03207 0.02237 0.05218 0.13182 D18 2.45015 -0.00055 -0.07383 -0.03519 -0.09309 2.35706 D19 -2.10890 0.00279 0.19752 -0.02542 0.17017 -1.93874 D20 2.56095 -0.00648 -0.12771 -0.01451 -0.14634 2.41461 D21 -1.35172 -0.00961 -0.23361 -0.07206 -0.29161 -1.64333 D22 0.37241 -0.00627 0.03775 -0.06229 -0.02835 0.34405 D23 -0.23133 -0.00075 -0.05329 0.00233 -0.04986 -0.28119 D24 2.54073 -0.00564 -0.12327 -0.08181 -0.19056 2.35017 D25 -2.53761 0.00637 0.12821 0.03298 0.15658 -2.38103 D26 -2.61956 0.00466 0.11619 0.03390 0.15144 -2.46812 D27 0.15250 -0.00023 0.04621 -0.05024 0.01074 0.16324 D28 1.35735 0.01178 0.29769 0.06455 0.35788 1.71523 D29 2.10452 -0.01169 -0.14869 -0.05223 -0.19919 1.90532 D30 -1.40661 -0.01657 -0.21866 -0.13638 -0.33989 -1.74650 D31 -0.20176 -0.00456 0.03282 -0.02158 0.00725 -0.19451 D32 0.16966 -0.00164 0.02088 -0.02556 -0.00521 0.16445 D33 -3.07790 0.00312 0.02753 0.02804 0.05061 -3.02728 D34 -2.63113 0.00586 0.11927 0.04743 0.17252 -2.45861 D35 0.40450 0.01062 0.12592 0.10102 0.22835 0.63284 D36 2.53905 -0.01285 -0.04590 -0.13764 -0.16669 2.37236 D37 -0.70851 -0.00810 -0.03925 -0.08404 -0.11087 -0.81937 Item Value Threshold Converged? Maximum Force 0.065142 0.000450 NO RMS Force 0.012281 0.000300 NO Maximum Displacement 0.403670 0.001800 NO RMS Displacement 0.094550 0.001200 NO Predicted change in Energy=-6.053686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346391 0.293882 -0.281926 2 6 0 0.087725 -0.029431 0.002143 3 6 0 1.066852 1.186347 0.094312 4 6 0 0.502641 2.616423 0.057569 5 6 0 -1.016240 2.703819 0.112131 6 6 0 -1.843246 1.530545 -0.156974 7 1 0 -1.987752 -0.572251 -0.462818 8 1 0 0.552588 -0.815560 -0.613978 9 1 0 1.896717 1.111397 -0.629726 10 1 0 0.977050 3.188311 0.814621 11 1 0 -1.421623 3.455343 0.803936 12 1 0 -2.916800 1.693947 -0.207747 13 1 0 -1.508536 3.532487 -0.697442 14 1 0 0.754263 3.208709 -0.889990 15 1 0 1.528354 1.117144 1.083303 16 1 0 0.116265 -0.422305 1.067727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497302 0.000000 3 C 2.600344 1.563745 0.000000 4 C 2.988038 2.678763 1.537791 0.000000 5 C 2.464158 2.949829 2.577268 1.522371 0.000000 6 C 1.338587 2.487467 2.941137 2.593905 1.460454 7 H 1.092819 2.195097 3.568426 4.079277 3.465117 8 H 2.224239 1.101681 2.184896 3.497424 3.921031 9 H 3.362595 2.230067 1.103868 2.163545 3.401688 10 H 3.870209 3.435824 2.129500 1.060777 2.168279 11 H 3.343590 3.881321 3.441572 2.227923 1.098962 12 H 2.105201 3.470052 4.027206 3.551610 2.175843 13 H 3.269176 3.965442 3.572657 2.335390 1.258752 14 H 3.643996 3.424284 2.270796 1.145419 2.096150 15 H 3.287213 2.135171 1.093561 2.086158 3.152090 16 H 2.115147 1.136060 2.106873 3.225457 3.459534 6 7 8 9 10 6 C 0.000000 7 H 2.129830 0.000000 8 H 3.384240 2.556438 0.000000 9 H 3.792954 4.236936 2.349488 0.000000 10 H 3.412661 4.956181 4.272241 2.691747 0.000000 11 H 2.192250 4.259892 4.914122 4.308231 2.413515 12 H 1.087105 2.462488 4.301082 4.866968 4.294232 13 H 2.100455 4.139272 4.812558 4.178758 2.929664 14 H 3.178144 4.690073 4.038762 2.402427 1.719230 15 H 3.616196 4.196135 2.751041 1.752197 2.160060 16 H 3.025425 2.606135 1.781336 2.898896 3.720425 11 12 13 14 15 11 H 0.000000 12 H 2.522216 0.000000 13 H 1.505869 2.367116 0.000000 14 H 2.768519 4.029474 2.293941 0.000000 15 H 3.774598 4.664645 4.269384 2.977876 0.000000 16 H 4.179813 3.912140 4.625601 4.174201 2.089053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855576 1.238956 -0.110636 2 6 0 -1.517971 -0.094362 0.048763 3 6 0 -0.582041 -1.345306 -0.018123 4 6 0 0.941974 -1.147640 -0.073901 5 6 0 1.405907 0.288783 0.123765 6 6 0 0.468650 1.401708 -0.002230 7 1 0 -1.539336 2.088362 -0.182984 8 1 0 -2.410886 -0.283869 -0.568078 9 1 0 -0.880024 -2.049014 -0.814694 10 1 0 1.397463 -1.825941 0.602624 11 1 0 2.252499 0.421325 0.811829 12 1 0 0.892621 2.401689 0.043414 13 1 0 2.309516 0.647203 -0.675911 14 1 0 1.428022 -1.433446 -1.070925 15 1 0 -0.737975 -1.879152 0.923455 16 1 0 -1.877562 -0.139990 1.125446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5742641 4.4867180 2.3990994 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2032850854 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997048 -0.002494 -0.002585 -0.076700 Ang= -8.81 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(RPM6) = 0.338328435307E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006782852 -0.005582178 0.002811113 2 6 0.011354831 0.014959512 0.016605678 3 6 -0.005424700 0.002699413 -0.004569744 4 6 -0.022278086 -0.000893754 -0.036322991 5 6 -0.028693199 0.060205150 -0.040573679 6 6 -0.000204128 -0.018972107 0.009430314 7 1 0.002310773 0.002406396 -0.002900525 8 1 -0.007059985 0.002052605 -0.004116895 9 1 -0.003993095 -0.003267362 -0.002821099 10 1 0.005784963 0.011686987 0.019246127 11 1 0.003307128 -0.011239657 0.023475695 12 1 -0.001609853 0.002312632 -0.002854604 13 1 0.030773450 -0.031038337 0.015211287 14 1 0.005279237 -0.016388003 0.008622960 15 1 0.008092656 -0.004628365 0.007649890 16 1 -0.004422844 -0.004312933 -0.008893527 ------------------------------------------------------------------- Cartesian Forces: Max 0.060205150 RMS 0.016630801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042252011 RMS 0.007413270 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.22D-02 DEPred=-6.05D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.18D+00 DXNew= 5.0454D+00 3.5442D+00 Trust test= 1.03D+00 RLast= 1.18D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02151 0.02164 0.02169 0.02171 Eigenvalues --- 0.02201 0.02378 0.02967 0.03933 0.04735 Eigenvalues --- 0.05963 0.06492 0.07573 0.08124 0.08994 Eigenvalues --- 0.10360 0.11066 0.11913 0.12790 0.13169 Eigenvalues --- 0.15287 0.15846 0.16034 0.20191 0.21588 Eigenvalues --- 0.21613 0.26902 0.30009 0.32208 0.33725 Eigenvalues --- 0.33728 0.33897 0.34062 0.34810 0.37224 Eigenvalues --- 0.41692 0.42918 0.44467 0.45617 0.46428 Eigenvalues --- 0.46653 0.57597 RFO step: Lambda=-2.07582648D-02 EMin= 2.10414457D-02 Quartic linear search produced a step of 0.38183. Iteration 1 RMS(Cart)= 0.05202166 RMS(Int)= 0.00499455 Iteration 2 RMS(Cart)= 0.00379193 RMS(Int)= 0.00239971 Iteration 3 RMS(Cart)= 0.00002341 RMS(Int)= 0.00239959 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00239959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82949 -0.00848 0.00445 -0.00497 -0.00131 2.82818 R2 2.52956 -0.00138 0.00493 -0.01188 -0.00733 2.52223 R3 2.06513 -0.00278 0.00582 -0.00883 -0.00301 2.06212 R4 2.95505 -0.01050 0.03467 -0.01790 0.01634 2.97139 R5 2.08188 -0.00214 -0.00882 0.00677 -0.00205 2.07982 R6 2.14684 -0.00696 -0.06386 0.00747 -0.05639 2.09046 R7 2.90600 0.00039 0.02037 0.00598 0.02673 2.93273 R8 2.08601 -0.00093 -0.01167 0.00370 -0.00797 2.07804 R9 2.06653 0.01063 -0.04923 0.05783 0.00860 2.07513 R10 2.87687 -0.00487 0.02190 0.00553 0.02823 2.90510 R11 2.00458 0.02262 -0.03018 0.06477 0.03459 2.03917 R12 2.16453 -0.01445 -0.07719 -0.01857 -0.09576 2.06877 R13 2.75986 0.01064 0.00960 0.02038 0.03036 2.79021 R14 2.07674 0.00587 -0.06452 0.03436 -0.03016 2.04658 R15 2.37870 -0.04225 -0.08703 -0.09182 -0.17885 2.19985 R16 2.05433 0.00207 -0.00239 0.00430 0.00191 2.05624 A1 2.13802 0.00243 -0.00083 0.01297 0.01221 2.15023 A2 2.00687 -0.00134 0.00567 -0.00619 -0.00101 2.00586 A3 2.12920 -0.00070 -0.00343 -0.00248 -0.00654 2.12265 A4 2.02976 0.00230 0.00047 -0.00594 -0.00702 2.02274 A5 2.03995 -0.00665 -0.03821 -0.03015 -0.07117 1.96878 A6 1.85114 -0.00431 -0.01718 0.00110 -0.01554 1.83560 A7 1.90027 0.00256 -0.00965 0.00339 -0.01317 1.88710 A8 1.84127 0.00092 0.07904 -0.03225 0.04583 1.88711 A9 2.08505 -0.00143 -0.00115 -0.00669 -0.00793 2.07712 A10 1.95981 -0.00165 -0.03325 -0.00814 -0.04547 1.91433 A11 1.84247 -0.00069 -0.02569 0.00898 -0.01655 1.82593 A12 1.90001 0.00052 -0.01714 0.00091 -0.02178 1.87823 A13 1.84588 -0.00167 0.08468 -0.03571 0.04948 1.89536 A14 2.00268 0.00496 -0.01330 0.02776 0.01627 2.01896 A15 1.89676 -0.00050 -0.04352 0.00525 -0.04078 1.85598 A16 2.00428 -0.00938 -0.03647 -0.04514 -0.08373 1.92055 A17 1.97107 -0.00457 0.00076 -0.02976 -0.03443 1.93664 A18 1.79173 0.00645 -0.00013 0.05461 0.05132 1.84304 A19 1.78583 0.00256 0.11868 -0.01898 0.09996 1.88578 A20 2.10859 -0.00681 0.00887 -0.03616 -0.03095 2.07764 A21 2.01513 0.00106 -0.04847 0.00148 -0.05111 1.96402 A22 1.98771 -0.01085 -0.01639 -0.07385 -0.09147 1.89624 A23 2.04484 0.00174 0.01687 -0.01741 -0.01117 2.03367 A24 1.76084 0.00991 -0.04577 0.07728 0.02640 1.78724 A25 1.38005 0.01181 0.13139 0.11341 0.24896 1.62901 A26 2.15221 -0.00126 -0.00016 0.01065 0.01195 2.16416 A27 2.09562 0.00234 0.00041 0.00370 0.00224 2.09785 A28 2.03427 -0.00091 0.00119 -0.01249 -0.01317 2.02110 A29 3.88090 -0.00202 -0.01671 -0.00484 -0.02257 3.85833 A30 3.92752 -0.00212 -0.02684 0.00230 -0.02448 3.90304 A31 4.33129 -0.00656 0.00128 -0.09182 -0.08990 4.24139 A32 4.25911 -0.00559 -0.00138 -0.05520 -0.05674 4.20237 D1 -0.26660 -0.00009 -0.02120 -0.00747 -0.02843 -0.29502 D2 -2.55171 0.00065 0.04458 0.02673 0.06817 -2.48353 D3 1.68530 0.00647 -0.02247 0.08435 0.06148 1.74677 D4 3.01696 -0.00308 -0.03090 -0.04057 -0.07060 2.94636 D5 0.73185 -0.00234 0.03488 -0.00637 0.02600 0.75785 D6 -1.31433 0.00348 -0.03218 0.05124 0.01930 -1.29502 D7 0.12917 0.00100 0.02510 0.02619 0.05132 0.18049 D8 -2.96060 -0.00302 0.00303 -0.01773 -0.01405 -2.97464 D9 3.11896 0.00417 0.03636 0.06141 0.09683 -3.06740 D10 0.02919 0.00015 0.01428 0.01749 0.03146 0.06065 D11 0.12296 -0.00102 -0.00280 -0.00682 -0.00942 0.11354 D12 -2.13310 0.00137 0.06898 0.00709 0.07436 -2.05874 D13 2.14703 0.00457 -0.00142 0.04838 0.04732 2.19435 D14 2.47190 -0.00597 -0.07492 -0.05359 -0.12875 2.34316 D15 0.21585 -0.00359 -0.00314 -0.03968 -0.04497 0.17087 D16 -1.78721 -0.00038 -0.07354 0.00161 -0.07201 -1.85922 D17 0.13182 0.00165 0.01993 0.00359 0.02286 0.15469 D18 2.35706 -0.00108 -0.03555 -0.01050 -0.04369 2.31337 D19 -1.93874 -0.00361 0.06497 -0.05658 0.00714 -1.93160 D20 2.41461 -0.00160 -0.05588 -0.01381 -0.07021 2.34440 D21 -1.64333 -0.00433 -0.11135 -0.02790 -0.13677 -1.78010 D22 0.34405 -0.00686 -0.01083 -0.07398 -0.08594 0.25811 D23 -0.28119 0.00099 -0.01904 0.01960 0.00073 -0.28046 D24 2.35017 -0.00662 -0.07276 -0.09204 -0.15995 2.19021 D25 -2.38103 0.00281 0.05979 0.00896 0.06680 -2.31423 D26 -2.46812 0.00146 0.05782 0.01459 0.07179 -2.39632 D27 0.16324 -0.00616 0.00410 -0.09705 -0.08889 0.07435 D28 1.71523 0.00327 0.13665 0.00395 0.13786 1.85310 D29 1.90532 -0.00313 -0.07606 0.01917 -0.05759 1.84773 D30 -1.74650 -0.01074 -0.12978 -0.09247 -0.21827 -1.96477 D31 -0.19451 -0.00131 0.00277 0.00853 0.00848 -0.18603 D32 0.16445 -0.00226 -0.00199 -0.03582 -0.03732 0.12713 D33 -3.02728 0.00171 0.01933 0.00709 0.02582 -3.00147 D34 -2.45861 0.00572 0.06588 0.07251 0.14097 -2.31764 D35 0.63284 0.00970 0.08719 0.11542 0.20411 0.83695 D36 2.37236 -0.01277 -0.06365 -0.09169 -0.15484 2.21752 D37 -0.81937 -0.00879 -0.04233 -0.04879 -0.09170 -0.91107 Item Value Threshold Converged? Maximum Force 0.042252 0.000450 NO RMS Force 0.007413 0.000300 NO Maximum Displacement 0.182695 0.001800 NO RMS Displacement 0.052913 0.001200 NO Predicted change in Energy=-2.009596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335876 0.305922 -0.254702 2 6 0 0.095210 -0.013153 0.045335 3 6 0 1.072124 1.216741 0.118908 4 6 0 0.484576 2.650687 0.034733 5 6 0 -1.048461 2.747109 0.096585 6 6 0 -1.852942 1.530252 -0.131828 7 1 0 -1.959883 -0.557592 -0.490790 8 1 0 0.523367 -0.749205 -0.651958 9 1 0 1.841353 1.125958 -0.661653 10 1 0 0.939350 3.212620 0.835874 11 1 0 -1.391121 3.413681 0.878354 12 1 0 -2.927645 1.680984 -0.211099 13 1 0 -1.411858 3.450847 -0.756554 14 1 0 0.770962 3.118415 -0.912726 15 1 0 1.556754 1.127398 1.100234 16 1 0 0.085956 -0.461858 1.056427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496610 0.000000 3 C 2.601469 1.572391 0.000000 4 C 2.982573 2.692167 1.551934 0.000000 5 C 2.483024 2.988254 2.615226 1.537311 0.000000 6 C 1.334706 2.491743 2.952485 2.597520 1.476518 7 H 1.091227 2.192545 3.565537 4.067506 3.478038 8 H 2.174371 1.100594 2.181814 3.468763 3.905787 9 H 3.306487 2.201459 1.099651 2.156524 3.399129 10 H 3.849014 3.426826 2.124900 1.079081 2.171323 11 H 3.308328 3.827048 3.386869 2.193649 1.083004 12 H 2.103908 3.474697 4.040121 3.555841 2.182344 13 H 3.185621 3.861810 3.453669 2.205187 1.164109 14 H 3.575176 3.343836 2.184338 1.094744 2.113498 15 H 3.298179 2.133021 1.098111 2.145989 3.227681 16 H 2.080902 1.106222 2.160824 3.300105 3.536336 6 7 8 9 10 6 C 0.000000 7 H 2.121175 0.000000 8 H 3.333663 2.495841 0.000000 9 H 3.753929 4.160881 2.292034 0.000000 10 H 3.400545 4.937620 4.252381 2.722196 0.000000 11 H 2.186561 4.238992 4.830811 4.249022 2.339515 12 H 1.088113 2.454794 4.243779 4.822281 4.289022 13 H 2.067250 4.054447 4.625632 3.999686 2.849695 14 H 3.164955 4.598758 3.884300 2.275666 1.759213 15 H 3.647780 4.211566 2.767617 1.784725 2.190713 16 H 3.023207 2.566808 1.786749 2.924786 3.778718 11 12 13 14 15 11 H 0.000000 12 H 2.559307 0.000000 13 H 1.635462 2.393229 0.000000 14 H 2.823075 4.029663 2.213505 0.000000 15 H 3.737150 4.704879 4.202230 2.938303 0.000000 16 H 4.151297 3.908988 4.565041 4.143084 2.165848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908155 1.188231 -0.107114 2 6 0 -1.513621 -0.169007 0.069396 3 6 0 -0.514633 -1.381159 -0.002171 4 6 0 1.008456 -1.096958 -0.091215 5 6 0 1.425547 0.368763 0.111323 6 6 0 0.399766 1.426125 0.012011 7 1 0 -1.626549 1.997770 -0.246160 8 1 0 -2.338122 -0.362939 -0.633381 9 1 0 -0.781711 -2.031820 -0.847477 10 1 0 1.479861 -1.736848 0.638671 11 1 0 2.166043 0.485270 0.892981 12 1 0 0.770752 2.448909 0.028494 13 1 0 2.171064 0.663628 -0.732719 14 1 0 1.384949 -1.376137 -1.080547 15 1 0 -0.682195 -1.933888 0.931779 16 1 0 -1.928246 -0.169910 1.094976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609988 4.4649648 2.3986619 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3482834196 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.000680 -0.000225 -0.022506 Ang= 2.58 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(RPM6) = 0.121668475209E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003777264 -0.003090432 0.001499860 2 6 0.006898667 0.020829219 -0.000804926 3 6 -0.015549901 -0.004741426 -0.000764352 4 6 -0.015054145 -0.022863140 -0.004955730 5 6 -0.005884315 0.027535674 -0.030886384 6 6 -0.000163232 -0.009792436 0.006520715 7 1 0.001172745 0.000790566 -0.000508340 8 1 -0.002336985 -0.001146989 -0.001380402 9 1 0.000760175 -0.002534138 -0.000556110 10 1 0.003054443 0.010282040 0.008860857 11 1 -0.001690945 -0.004888544 0.019403114 12 1 -0.001211352 0.002336487 -0.001822534 13 1 0.011156244 -0.008892846 0.005858073 14 1 0.006658539 0.001209602 -0.004956374 15 1 0.006457688 0.000231980 0.002476656 16 1 0.001955111 -0.005265617 0.002015877 ------------------------------------------------------------------- Cartesian Forces: Max 0.030886384 RMS 0.009627666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015140907 RMS 0.004033713 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.17D-02 DEPred=-2.01D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 5.0454D+00 2.0686D+00 Trust test= 1.08D+00 RLast= 6.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02111 0.02160 0.02168 0.02176 0.02198 Eigenvalues --- 0.02307 0.02556 0.03125 0.04772 0.04892 Eigenvalues --- 0.06283 0.06474 0.07675 0.07888 0.08338 Eigenvalues --- 0.10181 0.10697 0.11426 0.12395 0.12932 Eigenvalues --- 0.14663 0.15940 0.16024 0.20325 0.21685 Eigenvalues --- 0.21772 0.27215 0.30512 0.32169 0.33717 Eigenvalues --- 0.33727 0.33763 0.33962 0.34585 0.36739 Eigenvalues --- 0.40214 0.43062 0.43545 0.44837 0.46336 Eigenvalues --- 0.46638 0.57429 RFO step: Lambda=-6.92307732D-03 EMin= 2.11090579D-02 Quartic linear search produced a step of 0.41609. Iteration 1 RMS(Cart)= 0.03504659 RMS(Int)= 0.00273941 Iteration 2 RMS(Cart)= 0.00200969 RMS(Int)= 0.00174314 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00174312 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82818 -0.00324 -0.00054 -0.00209 -0.00339 2.82479 R2 2.52223 0.00064 -0.00305 0.00173 -0.00131 2.52092 R3 2.06212 -0.00119 -0.00125 -0.00243 -0.00368 2.05844 R4 2.97139 -0.01514 0.00680 -0.04057 -0.03455 2.93683 R5 2.07982 0.00073 -0.00085 0.00786 0.00701 2.08683 R6 2.09046 0.00396 -0.02346 0.02671 0.00325 2.09370 R7 2.93273 -0.00411 0.01112 -0.01368 -0.00255 2.93019 R8 2.07804 0.00114 -0.00332 0.00702 0.00371 2.08174 R9 2.07513 0.00504 0.00358 0.01542 0.01900 2.09413 R10 2.90510 -0.00397 0.01175 -0.00616 0.00636 2.91146 R11 2.03917 0.01322 0.01439 0.02969 0.04408 2.08324 R12 2.06877 0.00655 -0.03985 0.03396 -0.00588 2.06288 R13 2.79021 0.00476 0.01263 0.00717 0.02055 2.81076 R14 2.04658 0.01153 -0.01255 0.03995 0.02740 2.07398 R15 2.19985 -0.01315 -0.07442 -0.00870 -0.08312 2.11673 R16 2.05624 0.00165 0.00079 0.00411 0.00491 2.06114 A1 2.15023 0.00148 0.00508 0.00672 0.01183 2.16206 A2 2.00586 -0.00112 -0.00042 -0.00469 -0.00568 2.00018 A3 2.12265 -0.00022 -0.00272 0.00018 -0.00317 2.11949 A4 2.02274 0.00149 -0.00292 0.00604 0.00199 2.02472 A5 1.96878 -0.00267 -0.02961 -0.00931 -0.03952 1.92926 A6 1.83560 0.00136 -0.00647 0.03312 0.02709 1.86268 A7 1.88710 0.00134 -0.00548 0.01253 0.00548 1.89258 A8 1.88711 -0.00176 0.01907 -0.03475 -0.01621 1.87089 A9 2.07712 -0.00017 -0.00330 -0.00540 -0.00895 2.06816 A10 1.91433 -0.00067 -0.01892 -0.00534 -0.02528 1.88905 A11 1.82593 0.00263 -0.00689 0.02368 0.01690 1.84283 A12 1.87823 0.00070 -0.00906 0.00661 -0.00360 1.87462 A13 1.89536 -0.00313 0.02059 -0.04782 -0.02733 1.86803 A14 2.01896 0.00536 0.00677 0.02758 0.03630 2.05526 A15 1.85598 0.00029 -0.01697 0.01566 -0.00210 1.85388 A16 1.92055 -0.00384 -0.03484 -0.00609 -0.04236 1.87819 A17 1.93664 -0.00384 -0.01433 -0.01664 -0.03158 1.90506 A18 1.84304 0.00209 0.02135 0.01765 0.03904 1.88209 A19 1.88578 -0.00047 0.04159 -0.04419 -0.00260 1.88318 A20 2.07764 -0.00562 -0.01288 -0.02168 -0.03823 2.03941 A21 1.96402 0.00231 -0.02127 -0.00553 -0.03569 1.92833 A22 1.89624 -0.00353 -0.03806 0.00845 -0.02872 1.86752 A23 2.03367 -0.00154 -0.00465 -0.04158 -0.05600 1.97767 A24 1.78724 0.00600 0.01099 0.05179 0.06147 1.84871 A25 1.62901 0.00555 0.10359 0.04210 0.14811 1.77711 A26 2.16416 -0.00196 0.00497 0.00086 0.00739 2.17155 A27 2.09785 0.00290 0.00093 0.01132 0.01081 2.10866 A28 2.02110 -0.00095 -0.00548 -0.01229 -0.01915 2.00195 A29 3.85833 0.00285 -0.00939 0.03916 0.02908 3.88741 A30 3.90304 0.00246 -0.01018 0.01828 0.00795 3.91099 A31 4.24139 -0.00191 -0.03741 -0.01188 -0.04908 4.19230 A32 4.20237 -0.00233 -0.02361 -0.04552 -0.06889 4.13348 D1 -0.29502 0.00095 -0.01183 0.03585 0.02417 -0.27085 D2 -2.48353 0.00017 0.02837 0.02136 0.04922 -2.43432 D3 1.74677 0.00286 0.02558 0.04774 0.07326 1.82003 D4 2.94636 -0.00061 -0.02938 0.01111 -0.01824 2.92812 D5 0.75785 -0.00139 0.01082 -0.00338 0.00680 0.76466 D6 -1.29502 0.00130 0.00803 0.02300 0.03084 -1.26418 D7 0.18049 -0.00040 0.02135 -0.01330 0.00776 0.18825 D8 -2.97464 -0.00200 -0.00584 -0.02355 -0.02999 -3.00464 D9 -3.06740 0.00122 0.04029 0.01282 0.05290 -3.01450 D10 0.06065 -0.00038 0.01309 0.00257 0.01515 0.07580 D11 0.11354 -0.00063 -0.00392 -0.02185 -0.02518 0.08837 D12 -2.05874 -0.00086 0.03094 -0.02182 0.00911 -2.04963 D13 2.19435 0.00170 0.01969 0.02367 0.04371 2.23807 D14 2.34316 -0.00193 -0.05357 -0.01890 -0.07243 2.27072 D15 0.17087 -0.00217 -0.01871 -0.01887 -0.03815 0.13272 D16 -1.85922 0.00040 -0.02996 0.02662 -0.00354 -1.86276 D17 0.15469 0.00015 0.00951 -0.00962 -0.00020 0.15448 D18 2.31337 -0.00101 -0.01818 -0.00055 -0.01860 2.29477 D19 -1.93160 -0.00337 0.00297 -0.04715 -0.04357 -1.97517 D20 2.34440 -0.00028 -0.02922 -0.01527 -0.04469 2.29970 D21 -1.78010 -0.00144 -0.05691 -0.00620 -0.06309 -1.84319 D22 0.25811 -0.00379 -0.03576 -0.05281 -0.08806 0.17005 D23 -0.28046 0.00182 0.00030 0.03718 0.03614 -0.24432 D24 2.19021 -0.00534 -0.06656 -0.07440 -0.13943 2.05079 D25 -2.31423 0.00039 0.02780 -0.02353 0.00263 -2.31159 D26 -2.39632 0.00053 0.02987 0.00912 0.03796 -2.35836 D27 0.07435 -0.00663 -0.03699 -0.10246 -0.13761 -0.06325 D28 1.85310 -0.00090 0.05736 -0.05159 0.00446 1.85755 D29 1.84773 0.00184 -0.02396 0.05983 0.03559 1.88333 D30 -1.96477 -0.00532 -0.09082 -0.05175 -0.13997 -2.10475 D31 -0.18603 0.00041 0.00353 -0.00088 0.00209 -0.18394 D32 0.12713 -0.00209 -0.01553 -0.02981 -0.04332 0.08381 D33 -3.00147 -0.00058 0.01074 -0.02014 -0.00783 -3.00930 D34 -2.31764 0.00402 0.05866 0.07238 0.12928 -2.18835 D35 0.83695 0.00552 0.08493 0.08206 0.16477 1.00172 D36 2.21752 -0.00522 -0.06443 0.00824 -0.05630 2.16122 D37 -0.91107 -0.00372 -0.03815 0.01792 -0.02082 -0.93189 Item Value Threshold Converged? Maximum Force 0.015141 0.000450 NO RMS Force 0.004034 0.000300 NO Maximum Displacement 0.092394 0.001800 NO RMS Displacement 0.035050 0.001200 NO Predicted change in Energy=-6.315013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333536 0.314309 -0.226369 2 6 0 0.099341 0.003098 0.064303 3 6 0 1.060827 1.222069 0.134291 4 6 0 0.458833 2.646576 0.021584 5 6 0 -1.075512 2.781907 0.055594 6 6 0 -1.864179 1.534311 -0.128370 7 1 0 -1.944041 -0.552343 -0.476815 8 1 0 0.497750 -0.713972 -0.674996 9 1 0 1.810017 1.116579 -0.666417 10 1 0 0.891861 3.230328 0.850450 11 1 0 -1.389993 3.369987 0.927247 12 1 0 -2.939742 1.685495 -0.228147 13 1 0 -1.363755 3.455433 -0.791732 14 1 0 0.812139 3.081283 -0.915359 15 1 0 1.599144 1.121762 1.097713 16 1 0 0.122711 -0.498015 1.052164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494817 0.000000 3 C 2.585938 1.554105 0.000000 4 C 2.951870 2.668152 1.550587 0.000000 5 C 2.497023 3.016975 2.646362 1.540677 0.000000 6 C 1.334013 2.497428 2.953328 2.579924 1.487393 7 H 1.089278 2.185574 3.542770 4.031784 3.486406 8 H 2.147612 1.104302 2.172615 3.432204 3.902575 9 H 3.274019 2.167995 1.101612 2.154051 3.408944 10 H 3.822969 3.414839 2.138817 1.102406 2.168740 11 H 3.266678 3.781366 3.353931 2.182133 1.097504 12 H 2.111884 3.485974 4.043597 3.540671 2.181280 13 H 3.191741 3.846045 3.424037 2.153498 1.120126 14 H 3.568581 3.308026 2.149486 1.091630 2.143735 15 H 3.317496 2.137464 1.108164 2.187103 3.316003 16 H 2.101230 1.107940 2.163617 3.326188 3.631360 6 7 8 9 10 6 C 0.000000 7 H 2.117054 0.000000 8 H 3.306401 2.455146 0.000000 9 H 3.736805 4.112688 2.252340 0.000000 10 H 3.380876 4.910455 4.247330 2.758955 0.000000 11 H 2.169997 4.202741 4.775928 4.225835 2.287414 12 H 1.090710 2.461946 4.215860 4.803745 4.269785 13 H 2.093128 4.061794 4.567578 3.944460 2.799149 14 H 3.189852 4.581712 3.815833 2.217610 1.773880 15 H 3.697037 4.223260 2.779476 1.776697 2.237730 16 H 3.077619 2.571419 1.780555 2.899558 3.812193 11 12 13 14 15 11 H 0.000000 12 H 2.564015 0.000000 13 H 1.721301 2.435989 0.000000 14 H 2.885816 4.061662 2.211286 0.000000 15 H 3.744130 4.762057 4.218387 2.917457 0.000000 16 H 4.155155 3.973101 4.608609 4.142201 2.192169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670016 1.325233 -0.092720 2 6 0 -1.515258 0.102839 0.067896 3 6 0 -0.765355 -1.257015 0.007191 4 6 0 0.782081 -1.244776 -0.090855 5 6 0 1.501656 0.105909 0.086754 6 6 0 0.659362 1.329915 0.018289 7 1 0 -1.229715 2.245296 -0.256263 8 1 0 -2.324037 0.089527 -0.683889 9 1 0 -1.145974 -1.822214 -0.858389 10 1 0 1.144676 -1.951070 0.673979 11 1 0 2.157804 0.078830 0.966102 12 1 0 1.216798 2.267418 0.018071 13 1 0 2.241854 0.195081 -0.749211 14 1 0 1.054126 -1.642277 -1.070468 15 1 0 -1.075283 -1.808823 0.916850 16 1 0 -1.995073 0.175608 1.063894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802531 4.4531947 2.4026028 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3759201385 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995640 0.000119 0.001408 0.093267 Ang= 10.70 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(RPM6) = 0.487959216210E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001688039 -0.000687233 0.001949071 2 6 0.002678349 0.011654679 -0.001729905 3 6 -0.010018137 -0.003611432 0.001004414 4 6 -0.003026630 -0.015924475 0.007869682 5 6 0.004185756 0.007086850 -0.009908577 6 6 -0.000959701 -0.002229648 0.000480509 7 1 -0.000322063 -0.000451599 0.001150405 8 1 -0.000562691 -0.001464457 -0.000662979 9 1 0.002191673 -0.000704970 -0.000763035 10 1 -0.000039187 0.004200229 0.000286510 11 1 -0.001496561 -0.003680774 0.007614959 12 1 0.000003104 0.000755620 -0.001188344 13 1 0.000397214 0.000400563 -0.000412108 14 1 0.003336109 0.004178670 -0.005564404 15 1 0.001377636 0.003619444 -0.001207928 16 1 0.000567091 -0.003141464 0.001081731 ------------------------------------------------------------------- Cartesian Forces: Max 0.015924475 RMS 0.004462854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519663 RMS 0.001850305 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.29D-03 DEPred=-6.32D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D+00 1.3859D+00 Trust test= 1.15D+00 RLast= 4.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01852 0.02160 0.02165 0.02179 0.02190 Eigenvalues --- 0.02340 0.02768 0.03364 0.04610 0.04872 Eigenvalues --- 0.05964 0.06567 0.07539 0.08082 0.08576 Eigenvalues --- 0.10336 0.10593 0.11001 0.12311 0.13054 Eigenvalues --- 0.14195 0.15961 0.16000 0.20404 0.21635 Eigenvalues --- 0.21829 0.26951 0.31097 0.31537 0.33694 Eigenvalues --- 0.33734 0.33789 0.34154 0.34661 0.36622 Eigenvalues --- 0.38585 0.42562 0.43564 0.44835 0.46469 Eigenvalues --- 0.46711 0.57190 RFO step: Lambda=-2.27324526D-03 EMin= 1.85235508D-02 Quartic linear search produced a step of 0.35807. Iteration 1 RMS(Cart)= 0.02891366 RMS(Int)= 0.00149662 Iteration 2 RMS(Cart)= 0.00106719 RMS(Int)= 0.00092327 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00092327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82479 -0.00148 -0.00121 -0.00277 -0.00441 2.82038 R2 2.52092 -0.00052 -0.00047 -0.00432 -0.00479 2.51613 R3 2.05844 0.00028 -0.00132 0.00052 -0.00080 2.05763 R4 2.93683 -0.00645 -0.01237 -0.01581 -0.02858 2.90825 R5 2.08683 0.00119 0.00251 0.00530 0.00781 2.09464 R6 2.09370 0.00240 0.00116 0.01047 0.01163 2.10533 R7 2.93019 -0.00545 -0.00091 -0.01430 -0.01518 2.91501 R8 2.08174 0.00211 0.00133 0.00901 0.01033 2.09208 R9 2.09413 -0.00071 0.00680 -0.00178 0.00502 2.09915 R10 2.91146 -0.00228 0.00228 -0.00618 -0.00351 2.90795 R11 2.08324 0.00242 0.01578 0.00234 0.01812 2.10137 R12 2.06288 0.00752 -0.00211 0.02210 0.02000 2.08288 R13 2.81076 0.00089 0.00736 0.00122 0.00897 2.81974 R14 2.07398 0.00450 0.00981 0.00972 0.01954 2.09352 R15 2.11673 0.00045 -0.02976 0.00939 -0.02037 2.09636 R16 2.06114 0.00021 0.00176 -0.00044 0.00132 2.06246 A1 2.16206 -0.00015 0.00424 0.00132 0.00539 2.16746 A2 2.00018 -0.00002 -0.00203 -0.00081 -0.00294 1.99723 A3 2.11949 0.00018 -0.00113 -0.00048 -0.00175 2.11774 A4 2.02472 0.00099 0.00071 -0.00203 -0.00190 2.02283 A5 1.92926 -0.00102 -0.01415 -0.01044 -0.02459 1.90467 A6 1.86268 0.00004 0.00970 -0.01190 -0.00207 1.86062 A7 1.89258 0.00073 0.00196 0.00277 0.00443 1.89701 A8 1.87089 -0.00107 -0.00581 -0.02890 -0.03542 1.83547 A9 2.06816 0.00034 -0.00321 0.00653 0.00318 2.07134 A10 1.88905 0.00032 -0.00905 0.01398 0.00467 1.89372 A11 1.84283 0.00364 0.00605 0.04347 0.04952 1.89235 A12 1.87462 0.00029 -0.00129 0.01169 0.01019 1.88481 A13 1.86803 -0.00162 -0.00979 -0.01195 -0.02206 1.84597 A14 2.05526 0.00161 0.01300 0.00204 0.01567 2.07093 A15 1.85388 0.00097 -0.00075 0.01982 0.01885 1.87273 A16 1.87819 0.00010 -0.01517 0.01217 -0.00358 1.87461 A17 1.90506 -0.00154 -0.01131 -0.00548 -0.01709 1.88798 A18 1.88209 -0.00043 0.01398 -0.00428 0.00953 1.89161 A19 1.88318 -0.00089 -0.00093 -0.02727 -0.02810 1.85509 A20 2.03941 -0.00100 -0.01369 -0.00276 -0.01815 2.02125 A21 1.92833 0.00105 -0.01278 -0.00104 -0.01926 1.90907 A22 1.86752 0.00018 -0.01028 0.01899 0.00915 1.87668 A23 1.97767 -0.00261 -0.02005 -0.03166 -0.05593 1.92174 A24 1.84871 0.00123 0.02201 0.01207 0.03441 1.88312 A25 1.77711 0.00177 0.05303 0.01125 0.06579 1.84290 A26 2.17155 -0.00146 0.00265 -0.00026 0.00308 2.17463 A27 2.10866 0.00136 0.00387 0.00299 0.00638 2.11504 A28 2.00195 0.00012 -0.00686 -0.00179 -0.00909 1.99286 A29 3.88741 0.00102 0.01041 -0.01393 -0.00396 3.88345 A30 3.91099 0.00399 0.00285 0.05000 0.05270 3.96369 A31 4.19230 -0.00087 -0.01758 -0.05309 -0.07053 4.12177 A32 4.13348 0.00097 -0.02467 0.04643 0.02191 4.15539 D1 -0.27085 0.00063 0.00866 0.00692 0.01553 -0.25532 D2 -2.43432 -0.00028 0.01762 0.01352 0.03123 -2.40308 D3 1.82003 0.00150 0.02623 0.06000 0.08606 1.90609 D4 2.92812 0.00036 -0.00653 0.00626 -0.00046 2.92767 D5 0.76466 -0.00055 0.00244 0.01286 0.01525 0.77991 D6 -1.26418 0.00123 0.01104 0.05935 0.07008 -1.19410 D7 0.18825 -0.00101 0.00278 -0.03549 -0.03311 0.15514 D8 -3.00464 -0.00078 -0.01074 -0.01195 -0.02313 -3.02777 D9 -3.01450 -0.00072 0.01894 -0.03479 -0.01608 -3.03058 D10 0.07580 -0.00050 0.00543 -0.01125 -0.00610 0.06970 D11 0.08837 0.00035 -0.00902 0.02783 0.01911 0.10747 D12 -2.04963 -0.00056 0.00326 -0.00475 -0.00123 -2.05086 D13 2.23807 -0.00062 0.01565 -0.01860 -0.00281 2.23526 D14 2.27072 0.00033 -0.02594 0.01460 -0.01147 2.25925 D15 0.13272 -0.00058 -0.01366 -0.01798 -0.03180 0.10092 D16 -1.86276 -0.00064 -0.00127 -0.03184 -0.03338 -1.89614 D17 0.15448 -0.00089 -0.00007 -0.03480 -0.03493 0.11955 D18 2.29477 -0.00103 -0.00666 -0.02457 -0.03105 2.26372 D19 -1.97517 -0.00153 -0.01560 -0.04050 -0.05597 -2.03113 D20 2.29970 0.00004 -0.01600 -0.00127 -0.01743 2.28227 D21 -1.84319 -0.00011 -0.02259 0.00895 -0.01356 -1.85675 D22 0.17005 -0.00060 -0.03153 -0.00698 -0.03847 0.13158 D23 -0.24432 0.00097 0.01294 0.01040 0.02241 -0.22191 D24 2.05079 -0.00275 -0.04992 -0.03970 -0.08936 1.96143 D25 -2.31159 -0.00012 0.00094 -0.01743 -0.01707 -2.32866 D26 -2.35836 -0.00023 0.01359 -0.01315 -0.00010 -2.35846 D27 -0.06325 -0.00395 -0.04927 -0.06325 -0.11187 -0.17512 D28 1.85755 -0.00132 0.00160 -0.04097 -0.03957 1.81798 D29 1.88333 0.00189 0.01274 0.02454 0.03698 1.92031 D30 -2.10475 -0.00183 -0.05012 -0.02556 -0.07479 -2.17954 D31 -0.18394 0.00081 0.00075 -0.00328 -0.00249 -0.18644 D32 0.08381 -0.00029 -0.01551 0.02547 0.01116 0.09497 D33 -3.00930 -0.00053 -0.00280 0.00310 0.00142 -3.00788 D34 -2.18835 0.00181 0.04629 0.06226 0.10650 -2.08185 D35 1.00172 0.00157 0.05900 0.03988 0.09676 1.09849 D36 2.16122 0.00024 -0.02016 0.05689 0.03702 2.19823 D37 -0.93189 -0.00001 -0.00745 0.03452 0.02727 -0.90461 Item Value Threshold Converged? Maximum Force 0.007520 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.120515 0.001800 NO RMS Displacement 0.029129 0.001200 NO Predicted change in Energy=-1.824569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332030 0.317288 -0.207924 2 6 0 0.099445 0.009812 0.081634 3 6 0 1.050940 1.218586 0.126194 4 6 0 0.452405 2.636199 0.018474 5 6 0 -1.078257 2.793908 0.031729 6 6 0 -1.862409 1.537043 -0.146824 7 1 0 -1.941608 -0.554241 -0.441269 8 1 0 0.475766 -0.710877 -0.671768 9 1 0 1.803470 1.103149 -0.677547 10 1 0 0.870138 3.236061 0.856449 11 1 0 -1.386999 3.306213 0.964217 12 1 0 -2.936109 1.692961 -0.265254 13 1 0 -1.350008 3.485188 -0.792246 14 1 0 0.840386 3.088342 -0.908838 15 1 0 1.619749 1.182668 1.079656 16 1 0 0.116986 -0.543496 1.048457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492483 0.000000 3 C 2.569536 1.538981 0.000000 4 C 2.934759 2.650751 1.542555 0.000000 5 C 2.501096 3.023352 2.650290 1.538822 0.000000 6 C 1.331480 2.496698 2.943392 2.567846 1.492141 7 H 1.088852 2.181165 3.524240 4.015168 3.489872 8 H 2.130821 1.108433 2.165732 3.417587 3.897873 9 H 3.266417 2.162277 1.107080 2.158718 3.415565 10 H 3.808105 3.406316 2.153176 1.111997 2.161459 11 H 3.211014 3.722194 3.317230 2.174110 1.107841 12 H 2.113962 3.488253 4.034206 3.528771 2.179885 13 H 3.221389 3.865594 3.427181 2.150986 1.109348 14 H 3.590183 3.317737 2.147466 1.102212 2.156977 15 H 3.334628 2.164016 1.110822 2.145124 3.312625 16 H 2.102163 1.114094 2.197219 3.359142 3.687900 6 7 8 9 10 6 C 0.000000 7 H 2.113396 0.000000 8 H 3.285692 2.433384 0.000000 9 H 3.729424 4.102240 2.248004 0.000000 10 H 3.370465 4.894525 4.250799 2.788111 0.000000 11 H 2.142519 4.145611 4.720525 4.210460 2.260797 12 H 1.091406 2.463724 4.193398 4.793900 4.257569 13 H 2.115276 4.097581 4.577655 3.953693 2.776564 14 H 3.208161 4.607225 3.824031 2.218562 1.771707 15 H 3.708809 4.244211 2.821647 1.768570 2.197308 16 H 3.110522 2.541103 1.765195 2.921431 3.858647 11 12 13 14 15 11 H 0.000000 12 H 2.552239 0.000000 13 H 1.765945 2.450615 0.000000 14 H 2.918398 4.077157 2.229105 0.000000 15 H 3.682840 4.777555 4.198223 2.862361 0.000000 16 H 4.133924 4.006116 4.665893 4.188623 2.288867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681277 1.313097 -0.081648 2 6 0 -1.512527 0.083278 0.073505 3 6 0 -0.754819 -1.254141 -0.001683 4 6 0 0.785452 -1.228854 -0.081687 5 6 0 1.510612 0.119031 0.077436 6 6 0 0.647282 1.333838 0.004028 7 1 0 -1.253180 2.226867 -0.235109 8 1 0 -2.309399 0.083866 -0.696962 9 1 0 -1.133149 -1.823806 -0.872300 10 1 0 1.168510 -1.922946 0.698083 11 1 0 2.086078 0.117396 1.024088 12 1 0 1.199992 2.274799 -0.012438 13 1 0 2.266923 0.188971 -0.731115 14 1 0 1.072434 -1.665489 -1.052183 15 1 0 -1.019243 -1.858183 0.892263 16 1 0 -2.047298 0.181031 1.045959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6109145 4.4540449 2.4107381 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4498401564 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000778 0.001418 -0.004508 Ang= 0.55 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(RPM6) = 0.312732990955E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067396 -0.001672843 0.001443654 2 6 0.000724030 0.001830856 -0.002126194 3 6 -0.001970533 0.000094131 0.005112133 4 6 0.000008839 -0.003508247 0.002839860 5 6 0.004395533 -0.001034417 0.000564786 6 6 -0.002757765 0.003092576 -0.002425177 7 1 -0.000893013 -0.000872608 0.001251162 8 1 0.000672731 -0.000755352 -0.000687118 9 1 -0.000104694 -0.000308892 -0.000154727 10 1 -0.000700753 0.000305313 -0.002132529 11 1 -0.000821416 -0.001250947 0.001198441 12 1 0.000232341 0.000030082 -0.001144078 13 1 -0.001805137 0.001901144 -0.000590196 14 1 0.000517004 0.002080976 -0.002197596 15 1 0.000087673 -0.002087928 -0.000990964 16 1 0.002482557 0.002156155 0.000038544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005112133 RMS 0.001798006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003380793 RMS 0.001073391 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.75D-03 DEPred=-1.82D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D+00 9.7679D-01 Trust test= 9.60D-01 RLast= 3.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.02159 0.02163 0.02173 0.02189 Eigenvalues --- 0.02730 0.03162 0.03609 0.04473 0.04711 Eigenvalues --- 0.05921 0.06966 0.07636 0.08560 0.09147 Eigenvalues --- 0.10290 0.10379 0.10804 0.12260 0.12726 Eigenvalues --- 0.14045 0.15970 0.16016 0.20540 0.21657 Eigenvalues --- 0.21990 0.26799 0.30663 0.31417 0.33691 Eigenvalues --- 0.33737 0.33791 0.34065 0.34689 0.36710 Eigenvalues --- 0.37862 0.42237 0.43602 0.45009 0.46383 Eigenvalues --- 0.47232 0.57005 RFO step: Lambda=-1.50793288D-03 EMin= 1.32497681D-02 Quartic linear search produced a step of 0.02314. Iteration 1 RMS(Cart)= 0.02650221 RMS(Int)= 0.00060367 Iteration 2 RMS(Cart)= 0.00062668 RMS(Int)= 0.00017214 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82038 0.00183 -0.00010 -0.00037 -0.00063 2.81975 R2 2.51613 0.00243 -0.00011 0.00406 0.00383 2.51996 R3 2.05763 0.00093 -0.00002 0.00227 0.00225 2.05988 R4 2.90825 -0.00338 -0.00066 -0.02091 -0.02163 2.88663 R5 2.09464 0.00119 0.00018 0.00485 0.00503 2.09967 R6 2.10533 -0.00100 0.00027 0.00144 0.00171 2.10704 R7 2.91501 -0.00056 -0.00035 -0.00960 -0.00984 2.90517 R8 2.09208 0.00007 0.00024 0.00391 0.00415 2.09622 R9 2.09915 -0.00074 0.00012 -0.00113 -0.00101 2.09814 R10 2.90795 -0.00030 -0.00008 -0.00497 -0.00488 2.90307 R11 2.10137 -0.00171 0.00042 0.00207 0.00249 2.10386 R12 2.08288 0.00288 0.00046 0.01620 0.01666 2.09954 R13 2.81974 0.00019 0.00021 0.00427 0.00452 2.82426 R14 2.09352 0.00066 0.00045 0.01064 0.01110 2.10461 R15 2.09636 0.00207 -0.00047 0.00157 0.00110 2.09746 R16 2.06246 -0.00010 0.00003 0.00044 0.00047 2.06293 A1 2.16746 -0.00065 0.00012 -0.00081 -0.00127 2.16619 A2 1.99723 0.00043 -0.00007 0.00081 0.00096 1.99819 A3 2.11774 0.00022 -0.00004 0.00064 0.00083 2.11857 A4 2.02283 0.00105 -0.00004 0.01622 0.01569 2.03852 A5 1.90467 -0.00024 -0.00057 -0.00253 -0.00336 1.90132 A6 1.86062 0.00200 -0.00005 0.02752 0.02770 1.88832 A7 1.89701 0.00029 0.00010 0.01658 0.01675 1.91376 A8 1.83547 0.00032 -0.00082 -0.00012 -0.00098 1.83449 A9 2.07134 0.00030 0.00007 -0.00697 -0.00705 2.06429 A10 1.89372 -0.00038 0.00011 -0.01163 -0.01158 1.88214 A11 1.89235 -0.00169 0.00115 -0.00702 -0.00587 1.88648 A12 1.88481 -0.00009 0.00024 -0.00444 -0.00436 1.88045 A13 1.84597 -0.00004 -0.00051 -0.02290 -0.02375 1.82222 A14 2.07093 0.00003 0.00036 0.00853 0.00891 2.07984 A15 1.87273 0.00039 0.00044 0.01039 0.01077 1.88350 A16 1.87461 0.00096 -0.00008 0.00837 0.00832 1.88292 A17 1.88798 -0.00027 -0.00040 -0.00756 -0.00800 1.87998 A18 1.89161 -0.00072 0.00022 -0.00420 -0.00417 1.88744 A19 1.85509 -0.00044 -0.00065 -0.01871 -0.01944 1.83564 A20 2.02125 0.00096 -0.00042 -0.00084 -0.00163 2.01963 A21 1.90907 0.00038 -0.00045 -0.00396 -0.00483 1.90424 A22 1.87668 0.00060 0.00021 0.01249 0.01261 1.88928 A23 1.92174 -0.00139 -0.00129 -0.03387 -0.03531 1.88643 A24 1.88312 -0.00056 0.00080 0.00943 0.01022 1.89334 A25 1.84290 -0.00004 0.00152 0.02059 0.02221 1.86511 A26 2.17463 -0.00143 0.00007 -0.00495 -0.00532 2.16930 A27 2.11504 0.00066 0.00015 0.00524 0.00547 2.12051 A28 1.99286 0.00080 -0.00021 0.00056 0.00043 1.99329 A29 3.88345 0.00304 -0.00009 0.04374 0.04339 3.92684 A30 3.96369 -0.00138 0.00122 -0.01399 -0.01292 3.95077 A31 4.12177 0.00223 -0.00163 0.04439 0.04289 4.16466 A32 4.15539 -0.00134 0.00051 -0.05824 -0.05758 4.09782 D1 -0.25532 0.00146 0.00036 0.06626 0.06680 -0.18852 D2 -2.40308 0.00049 0.00072 0.03442 0.03530 -2.36779 D3 1.90609 -0.00078 0.00199 0.02187 0.02391 1.93000 D4 2.92767 0.00129 -0.00001 0.04851 0.04868 2.97635 D5 0.77991 0.00032 0.00035 0.01667 0.01718 0.79708 D6 -1.19410 -0.00095 0.00162 0.00412 0.00579 -1.18831 D7 0.15514 -0.00154 -0.00077 -0.07172 -0.07227 0.08287 D8 -3.02777 -0.00086 -0.00054 -0.04518 -0.04556 -3.07333 D9 -3.03058 -0.00135 -0.00037 -0.05280 -0.05296 -3.08354 D10 0.06970 -0.00067 -0.00014 -0.02625 -0.02625 0.04345 D11 0.10747 -0.00074 0.00044 -0.03111 -0.03069 0.07678 D12 -2.05086 -0.00052 -0.00003 -0.00943 -0.00954 -2.06040 D13 2.23526 0.00060 -0.00006 0.02713 0.02689 2.26215 D14 2.25925 -0.00006 -0.00027 -0.00942 -0.00950 2.24975 D15 0.10092 0.00016 -0.00074 0.01225 0.01165 0.11257 D16 -1.89614 0.00128 -0.00077 0.04882 0.04808 -1.84807 D17 0.11955 0.00015 -0.00081 0.00408 0.00314 0.12269 D18 2.26372 0.00014 -0.00072 0.00889 0.00815 2.27186 D19 -2.03113 0.00028 -0.00130 -0.00366 -0.00507 -2.03620 D20 2.28227 -0.00022 -0.00040 -0.02103 -0.02155 2.26072 D21 -1.85675 -0.00023 -0.00031 -0.01622 -0.01654 -1.87329 D22 0.13158 -0.00008 -0.00089 -0.02877 -0.02976 0.10183 D23 -0.22191 -0.00006 0.00052 -0.00210 -0.00171 -0.22362 D24 1.96143 -0.00088 -0.00207 -0.05184 -0.05394 1.90748 D25 -2.32866 -0.00043 -0.00039 -0.02307 -0.02348 -2.35214 D26 -2.35846 -0.00039 0.00000 -0.01599 -0.01606 -2.37452 D27 -0.17512 -0.00121 -0.00259 -0.06573 -0.06830 -0.24342 D28 1.81798 -0.00075 -0.00092 -0.03697 -0.03783 1.78015 D29 1.92031 0.00064 0.00086 0.01204 0.01276 1.93306 D30 -2.17954 -0.00018 -0.00173 -0.03770 -0.03948 -2.21902 D31 -0.18644 0.00028 -0.00006 -0.00893 -0.00902 -0.19545 D32 0.09497 0.00054 0.00026 0.03369 0.03414 0.12911 D33 -3.00788 -0.00010 0.00003 0.00868 0.00905 -2.99883 D34 -2.08185 0.00044 0.00246 0.06824 0.07041 -2.01145 D35 1.09849 -0.00020 0.00224 0.04323 0.04531 1.14380 D36 2.19823 0.00152 0.00086 0.05635 0.05722 2.25546 D37 -0.90461 0.00088 0.00063 0.03135 0.03213 -0.87248 Item Value Threshold Converged? Maximum Force 0.003381 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.098896 0.001800 NO RMS Displacement 0.026557 0.001200 NO Predicted change in Energy=-8.002594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340065 0.317989 -0.192568 2 6 0 0.097783 0.022202 0.075030 3 6 0 1.047054 1.217424 0.135809 4 6 0 0.448778 2.629063 0.022749 5 6 0 -1.078264 2.796838 0.018011 6 6 0 -1.867890 1.542433 -0.173256 7 1 0 -1.953333 -0.561519 -0.388936 8 1 0 0.462589 -0.706663 -0.680091 9 1 0 1.793177 1.100438 -0.676658 10 1 0 0.854210 3.240929 0.859839 11 1 0 -1.396756 3.262831 0.978099 12 1 0 -2.938337 1.704329 -0.313425 13 1 0 -1.347207 3.508533 -0.790134 14 1 0 0.851110 3.097150 -0.901054 15 1 0 1.641491 1.138344 1.070221 16 1 0 0.167525 -0.511515 1.051506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492147 0.000000 3 C 2.571994 1.527536 0.000000 4 C 2.930424 2.630904 1.537349 0.000000 5 C 2.501515 3.014124 2.650547 1.536238 0.000000 6 C 1.333505 2.497322 2.949246 2.566347 1.494532 7 H 1.090042 2.182446 3.527367 4.014902 3.494269 8 H 2.130059 1.111097 2.170116 3.408995 3.890514 9 H 3.265544 2.145226 1.109274 2.152504 3.406686 10 H 3.803417 3.398280 2.157772 1.113316 2.154146 11 H 3.169507 3.681149 3.296264 2.172638 1.113713 12 H 2.119202 3.492631 4.040078 3.527137 2.182498 13 H 3.246030 3.871823 3.440790 2.158659 1.109928 14 H 3.609285 3.312937 2.155655 1.111030 2.158089 15 H 3.340254 2.149236 1.110286 2.177614 3.354820 16 H 2.123352 1.114999 2.145065 3.316727 3.683111 6 7 8 9 10 6 C 0.000000 7 H 2.116703 0.000000 8 H 3.278178 2.437729 0.000000 9 H 3.721853 4.108677 2.244124 0.000000 10 H 3.370757 4.888798 4.255377 2.797174 0.000000 11 H 2.123053 4.099295 4.686539 4.194025 2.254177 12 H 1.091656 2.471841 4.184928 4.783706 4.256888 13 H 2.125371 4.134450 4.588611 3.959016 2.764102 14 H 3.215555 4.638213 3.829983 2.219167 1.766755 15 H 3.745034 4.235734 2.803115 1.753862 2.254980 16 H 3.140328 2.564257 1.767364 2.868395 3.819569 11 12 13 14 15 11 H 0.000000 12 H 2.544295 0.000000 13 H 1.785910 2.452366 0.000000 14 H 2.934547 4.079848 2.239226 0.000000 15 H 3.708488 4.817638 4.243941 2.889212 0.000000 16 H 4.086326 4.052084 4.674061 4.159597 2.212456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539770 1.380321 -0.062961 2 6 0 -1.486806 0.233727 0.059300 3 6 0 -0.882514 -1.167951 0.000170 4 6 0 0.647398 -1.298833 -0.075204 5 6 0 1.514828 -0.039906 0.075450 6 6 0 0.787524 1.262873 -0.010690 7 1 0 -1.019533 2.352192 -0.179092 8 1 0 -2.275872 0.333465 -0.716563 9 1 0 -1.309961 -1.685291 -0.883083 10 1 0 0.967736 -2.026230 0.704380 11 1 0 2.043514 -0.076593 1.054991 12 1 0 1.439199 2.138119 -0.041955 13 1 0 2.295871 -0.059613 -0.712918 14 1 0 0.901344 -1.780047 -1.043880 15 1 0 -1.263502 -1.744523 0.869162 16 1 0 -2.022756 0.327141 1.032570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141818 4.4676601 2.4136802 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4889894488 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998639 -0.000732 0.001726 0.052125 Ang= -5.98 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(RPM6) = 0.266577976922E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000755211 0.000369446 0.000809816 2 6 -0.001586090 -0.004960707 0.002364287 3 6 0.003025624 0.002925805 -0.002339489 4 6 0.003422849 0.002866158 0.001728460 5 6 0.000986897 -0.003542762 0.003148196 6 6 -0.001027151 0.000900133 -0.002455782 7 1 -0.000275246 -0.000110831 0.000903934 8 1 0.000260188 0.000628942 -0.000290794 9 1 0.000683596 0.000675960 -0.000682084 10 1 -0.000244975 -0.000849042 -0.001707065 11 1 0.000136654 0.000244772 -0.001565938 12 1 0.000740727 -0.000429759 -0.000779672 13 1 -0.001120474 0.001170034 0.000959920 14 1 -0.000713033 -0.000755112 0.000507880 15 1 -0.001485429 0.002095025 0.000036201 16 1 -0.002048925 -0.001228062 -0.000637870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004960707 RMS 0.001704879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006445216 RMS 0.001039311 Search for a local minimum. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.62D-04 DEPred=-8.00D-04 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D+00 7.5410D-01 Trust test= 5.77D-01 RLast= 2.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.02158 0.02162 0.02175 0.02183 Eigenvalues --- 0.02826 0.03551 0.04042 0.04548 0.04704 Eigenvalues --- 0.06129 0.07254 0.07726 0.08769 0.09842 Eigenvalues --- 0.10262 0.10464 0.10969 0.12326 0.12547 Eigenvalues --- 0.14043 0.15999 0.16037 0.20595 0.21741 Eigenvalues --- 0.22035 0.27243 0.30872 0.31498 0.33653 Eigenvalues --- 0.33744 0.33792 0.33993 0.34664 0.36820 Eigenvalues --- 0.40364 0.41998 0.43810 0.44943 0.46420 Eigenvalues --- 0.49293 0.56883 RFO step: Lambda=-4.22196272D-04 EMin= 9.53136999D-03 Quartic linear search produced a step of -0.27992. Iteration 1 RMS(Cart)= 0.01305665 RMS(Int)= 0.00011670 Iteration 2 RMS(Cart)= 0.00013183 RMS(Int)= 0.00003357 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81975 0.00035 0.00018 0.00254 0.00276 2.82251 R2 2.51996 -0.00032 -0.00107 0.00192 0.00087 2.52083 R3 2.05988 0.00008 -0.00063 0.00140 0.00077 2.06065 R4 2.88663 0.00645 0.00605 0.00200 0.00809 2.89471 R5 2.09967 -0.00013 -0.00141 0.00289 0.00148 2.10115 R6 2.10704 -0.00010 -0.00048 0.00072 0.00024 2.10728 R7 2.90517 -0.00101 0.00275 -0.00438 -0.00165 2.90352 R8 2.09622 0.00089 -0.00116 0.00352 0.00236 2.09858 R9 2.09814 -0.00091 0.00028 -0.00184 -0.00156 2.09658 R10 2.90307 0.00076 0.00137 -0.00054 0.00078 2.90385 R11 2.10386 -0.00184 -0.00070 -0.00269 -0.00339 2.10048 R12 2.09954 -0.00100 -0.00466 0.00599 0.00133 2.10087 R13 2.82426 0.00030 -0.00126 0.00149 0.00020 2.82445 R14 2.10461 -0.00129 -0.00311 0.00210 -0.00100 2.10361 R15 2.09746 0.00032 -0.00031 0.00186 0.00156 2.09901 R16 2.06293 -0.00069 -0.00013 -0.00137 -0.00150 2.06143 A1 2.16619 -0.00020 0.00035 -0.00049 -0.00008 2.16611 A2 1.99819 0.00016 -0.00027 0.00082 0.00055 1.99874 A3 2.11857 0.00004 -0.00023 -0.00027 -0.00051 2.11806 A4 2.03852 -0.00082 -0.00439 0.00061 -0.00371 2.03481 A5 1.90132 0.00043 0.00094 -0.00240 -0.00143 1.89989 A6 1.88832 -0.00159 -0.00775 -0.00178 -0.00958 1.87875 A7 1.91376 -0.00044 -0.00469 -0.00066 -0.00536 1.90840 A8 1.83449 0.00006 0.00027 -0.00442 -0.00418 1.83030 A9 2.06429 0.00037 0.00197 0.00257 0.00453 2.06881 A10 1.88214 0.00050 0.00324 0.00499 0.00820 1.89033 A11 1.88648 0.00104 0.00164 0.00622 0.00787 1.89435 A12 1.88045 -0.00026 0.00122 0.00248 0.00367 1.88412 A13 1.82222 0.00058 0.00665 -0.00035 0.00627 1.82849 A14 2.07984 -0.00132 -0.00249 -0.00383 -0.00640 2.07344 A15 1.88350 0.00015 -0.00302 0.00742 0.00444 1.88794 A16 1.88292 0.00058 -0.00233 0.00477 0.00246 1.88538 A17 1.87998 0.00080 0.00224 -0.00027 0.00202 1.88200 A18 1.88744 0.00004 0.00117 -0.00050 0.00072 1.88817 A19 1.83564 -0.00014 0.00544 -0.00851 -0.00306 1.83259 A20 2.01963 0.00161 0.00046 0.00375 0.00417 2.02379 A21 1.90424 0.00009 0.00135 0.00383 0.00533 1.90957 A22 1.88928 -0.00024 -0.00353 0.00301 -0.00047 1.88881 A23 1.88643 -0.00016 0.00988 -0.01161 -0.00168 1.88475 A24 1.89334 -0.00080 -0.00286 0.00198 -0.00085 1.89249 A25 1.86511 -0.00067 -0.00622 -0.00132 -0.00758 1.85754 A26 2.16930 0.00018 0.00149 -0.00325 -0.00179 2.16751 A27 2.12051 -0.00049 -0.00153 0.00086 -0.00067 2.11984 A28 1.99329 0.00031 -0.00012 0.00266 0.00254 1.99583 A29 3.92684 -0.00241 -0.01215 -0.00117 -0.01328 3.91356 A30 3.95077 0.00141 0.00362 0.00879 0.01239 3.96316 A31 4.16466 -0.00140 -0.01201 -0.00982 -0.02181 4.14285 A32 4.09782 0.00176 0.01612 0.01443 0.03055 4.12837 D1 -0.18852 -0.00061 -0.01870 0.01815 -0.00054 -0.18907 D2 -2.36779 0.00025 -0.00988 0.02063 0.01074 -2.35705 D3 1.93000 0.00079 -0.00669 0.02797 0.02126 1.95127 D4 2.97635 -0.00040 -0.01363 0.01514 0.00152 2.97787 D5 0.79708 0.00047 -0.00481 0.01762 0.01281 0.80989 D6 -1.18831 0.00100 -0.00162 0.02496 0.02333 -1.16498 D7 0.08287 -0.00029 0.02023 -0.04918 -0.02894 0.05393 D8 -3.07333 0.00008 0.01275 -0.02533 -0.01258 -3.08591 D9 -3.08354 -0.00051 0.01482 -0.04596 -0.03113 -3.11466 D10 0.04345 -0.00015 0.00735 -0.02210 -0.01477 0.02868 D11 0.07678 0.00095 0.00859 0.01137 0.01999 0.09677 D12 -2.06040 0.00061 0.00267 0.00197 0.00466 -2.05574 D13 2.26215 -0.00080 -0.00753 -0.00305 -0.01057 2.25158 D14 2.24975 0.00053 0.00266 0.00800 0.01064 2.26039 D15 0.11257 0.00019 -0.00326 -0.00140 -0.00468 0.10789 D16 -1.84807 -0.00123 -0.01346 -0.00642 -0.01991 -1.86798 D17 0.12269 -0.00053 -0.00088 -0.01124 -0.01211 0.11058 D18 2.27186 -0.00029 -0.00228 -0.00798 -0.01027 2.26159 D19 -2.03620 -0.00010 0.00142 -0.01187 -0.01042 -2.04662 D20 2.26072 0.00019 0.00603 -0.00058 0.00545 2.26617 D21 -1.87329 0.00043 0.00463 0.00268 0.00729 -1.86600 D22 0.10183 0.00062 0.00833 -0.00121 0.00714 0.10897 D23 -0.22362 -0.00059 0.00048 -0.01516 -0.01466 -0.23829 D24 1.90748 0.00041 0.01510 -0.02478 -0.00967 1.89782 D25 -2.35214 -0.00047 0.00657 -0.02266 -0.01607 -2.36820 D26 -2.37452 -0.00051 0.00450 -0.02220 -0.01771 -2.39223 D27 -0.24342 0.00049 0.01912 -0.03183 -0.01271 -0.25613 D28 1.78015 -0.00039 0.01059 -0.02970 -0.01911 1.76103 D29 1.93306 -0.00076 -0.00357 -0.01195 -0.01552 1.91755 D30 -2.21902 0.00024 0.01105 -0.02158 -0.01052 -2.22954 D31 -0.19545 -0.00064 0.00252 -0.01945 -0.01692 -0.21237 D32 0.12911 0.00115 -0.00956 0.04635 0.03677 0.16588 D33 -2.99883 0.00081 -0.00253 0.02406 0.02148 -2.97735 D34 -2.01145 0.00004 -0.01971 0.04779 0.02818 -1.98327 D35 1.14380 -0.00030 -0.01268 0.02550 0.01288 1.15668 D36 2.25546 0.00133 -0.01602 0.05442 0.03839 2.29385 D37 -0.87248 0.00099 -0.00899 0.03213 0.02310 -0.84939 Item Value Threshold Converged? Maximum Force 0.006445 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.052657 0.001800 NO RMS Displacement 0.013069 0.001200 NO Predicted change in Energy=-2.978916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341307 0.315547 -0.190583 2 6 0 0.096876 0.018395 0.081818 3 6 0 1.048285 1.218100 0.126412 4 6 0 0.453450 2.630860 0.021352 5 6 0 -1.074641 2.792794 0.024516 6 6 0 -1.865409 1.542234 -0.186974 7 1 0 -1.958320 -0.564567 -0.374350 8 1 0 0.461681 -0.713134 -0.671880 9 1 0 1.796399 1.100425 -0.685829 10 1 0 0.862196 3.241948 0.855010 11 1 0 -1.396824 3.244162 0.989730 12 1 0 -2.932856 1.705700 -0.341290 13 1 0 -1.348490 3.519931 -0.769239 14 1 0 0.850490 3.103389 -0.903325 15 1 0 1.638598 1.165484 1.064319 16 1 0 0.151739 -0.522463 1.055455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493610 0.000000 3 C 2.573953 1.531815 0.000000 4 C 2.937131 2.637381 1.536476 0.000000 5 C 2.500825 3.012146 2.645158 1.536650 0.000000 6 C 1.333963 2.498980 2.948370 2.570138 1.494637 7 H 1.090448 2.184437 3.531053 4.022931 3.494547 8 H 2.130867 1.111881 2.170492 3.415104 3.890602 9 H 3.272078 2.156026 1.110521 2.155423 3.407576 10 H 3.809528 3.402180 2.159038 1.111524 2.154715 11 H 3.158007 3.668926 3.290715 2.176559 1.113182 12 H 2.118553 3.493608 4.038067 3.529093 2.183701 13 H 3.256220 3.882542 3.441677 2.159274 1.110751 14 H 3.617186 3.325001 2.157266 1.111734 2.159511 15 H 3.343203 2.158247 1.109463 2.153993 3.330315 16 H 2.117559 1.115125 2.167134 3.332243 3.682088 6 7 8 9 10 6 C 0.000000 7 H 2.117158 0.000000 8 H 3.276762 2.442744 0.000000 9 H 3.721947 4.119118 2.251813 0.000000 10 H 3.378547 4.894506 4.258459 2.798756 0.000000 11 H 2.121500 4.084411 4.677091 4.195209 2.263035 12 H 1.090861 2.470815 4.181259 4.780263 4.265397 13 H 2.125446 4.148609 4.604892 3.968789 2.757279 14 H 3.213483 4.650068 3.843252 2.225739 1.763824 15 H 3.739752 4.242719 2.815800 1.758451 2.226727 16 H 3.142529 2.549209 1.765249 2.893223 3.836106 11 12 13 14 15 11 H 0.000000 12 H 2.549093 0.000000 13 H 1.781111 2.446383 0.000000 14 H 2.941750 4.072239 2.242096 0.000000 15 H 3.679709 4.813083 4.222327 2.871970 0.000000 16 H 4.073062 4.053435 4.682001 4.179937 2.249443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618123 1.349678 -0.061201 2 6 0 -1.499822 0.150795 0.065916 3 6 0 -0.812867 -1.216347 -0.008060 4 6 0 0.721427 -1.264164 -0.074507 5 6 0 1.510408 0.044915 0.083969 6 6 0 0.714582 1.305465 -0.023800 7 1 0 -1.151789 2.294874 -0.165525 8 1 0 -2.295085 0.205787 -0.709205 9 1 0 -1.210814 -1.759381 -0.891241 10 1 0 1.080074 -1.973865 0.702140 11 1 0 2.027628 0.048107 1.069691 12 1 0 1.315855 2.214504 -0.069598 13 1 0 2.307633 0.065718 -0.689185 14 1 0 1.009520 -1.727799 -1.043010 15 1 0 -1.135448 -1.820878 0.864518 16 1 0 -2.041204 0.230871 1.037512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991630 4.4724513 2.4115572 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4429920687 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 0.000365 0.000231 -0.028411 Ang= 3.26 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(RPM6) = 0.229525296615E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423428 0.000898644 0.000526066 2 6 -0.001142111 -0.003136436 0.000977719 3 6 0.002220549 0.001565296 0.000211616 4 6 0.000866923 0.002820034 -0.000747636 5 6 0.000405389 -0.002233997 0.001525410 6 6 0.000035774 -0.000064454 -0.001238740 7 1 0.000073608 0.000123784 0.000354618 8 1 0.000161108 0.000850351 -0.000074512 9 1 -0.000656404 0.000136345 0.000016723 10 1 -0.000103565 -0.000639687 -0.001003934 11 1 0.000536925 0.000031982 -0.001018718 12 1 0.000483185 -0.000215166 -0.000759047 13 1 -0.000813736 0.000960675 0.000949535 14 1 -0.000915629 -0.000995905 0.000624589 15 1 -0.000504918 -0.000680031 0.000225233 16 1 -0.000223669 0.000578566 -0.000568922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136436 RMS 0.001022835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666395 RMS 0.000450990 Search for a local minimum. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.71D-04 DEPred=-2.98D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D+00 3.5808D-01 Trust test= 1.24D+00 RLast= 1.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.02156 0.02159 0.02177 0.02218 Eigenvalues --- 0.02888 0.03514 0.03845 0.04576 0.04720 Eigenvalues --- 0.06034 0.07254 0.07588 0.08635 0.10242 Eigenvalues --- 0.10429 0.10667 0.11251 0.12374 0.13468 Eigenvalues --- 0.14046 0.15979 0.16032 0.20655 0.21659 Eigenvalues --- 0.21845 0.27026 0.31147 0.31628 0.33696 Eigenvalues --- 0.33762 0.33876 0.34011 0.34688 0.36685 Eigenvalues --- 0.39574 0.42496 0.43882 0.45472 0.46444 Eigenvalues --- 0.48301 0.57528 RFO step: Lambda=-2.60325131D-04 EMin= 6.43509150D-03 Quartic linear search produced a step of 0.34840. Iteration 1 RMS(Cart)= 0.01679524 RMS(Int)= 0.00020106 Iteration 2 RMS(Cart)= 0.00024975 RMS(Int)= 0.00007844 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82251 -0.00018 0.00096 -0.00155 -0.00057 2.82195 R2 2.52083 -0.00089 0.00030 -0.00255 -0.00230 2.51853 R3 2.06065 -0.00020 0.00027 -0.00063 -0.00036 2.06028 R4 2.89471 0.00167 0.00282 0.00118 0.00406 2.89877 R5 2.10115 -0.00046 0.00052 -0.00183 -0.00131 2.09984 R6 2.10728 -0.00079 0.00008 -0.00253 -0.00245 2.10484 R7 2.90352 0.00044 -0.00057 -0.00153 -0.00206 2.90146 R8 2.09858 -0.00047 0.00082 -0.00083 -0.00001 2.09857 R9 2.09658 -0.00005 -0.00054 -0.00086 -0.00140 2.09518 R10 2.90385 -0.00012 0.00027 -0.00306 -0.00280 2.90105 R11 2.10048 -0.00114 -0.00118 -0.00431 -0.00549 2.09499 R12 2.10087 -0.00127 0.00046 0.00006 0.00052 2.10139 R13 2.82445 -0.00016 0.00007 0.00008 0.00008 2.82453 R14 2.10361 -0.00103 -0.00035 -0.00154 -0.00189 2.10171 R15 2.09901 0.00015 0.00054 0.00235 0.00289 2.10190 R16 2.06143 -0.00040 -0.00052 -0.00152 -0.00204 2.05939 A1 2.16611 0.00014 -0.00003 0.00060 0.00035 2.16646 A2 1.99874 -0.00010 0.00019 -0.00093 -0.00064 1.99810 A3 2.11806 -0.00004 -0.00018 0.00042 0.00035 2.11841 A4 2.03481 -0.00030 -0.00129 0.00043 -0.00094 2.03387 A5 1.89989 0.00024 -0.00050 -0.00285 -0.00340 1.89649 A6 1.87875 0.00001 -0.00334 0.00370 0.00040 1.87915 A7 1.90840 -0.00037 -0.00187 -0.00627 -0.00811 1.90030 A8 1.83030 0.00033 -0.00146 0.00560 0.00413 1.83444 A9 2.06881 0.00000 0.00158 -0.00053 0.00098 2.06980 A10 1.89033 -0.00016 0.00286 -0.00451 -0.00165 1.88869 A11 1.89435 -0.00080 0.00274 -0.00506 -0.00230 1.89205 A12 1.88412 -0.00006 0.00128 -0.00255 -0.00129 1.88283 A13 1.82849 0.00052 0.00218 0.00423 0.00635 1.83484 A14 2.07344 -0.00061 -0.00223 -0.00311 -0.00550 2.06794 A15 1.88794 -0.00013 0.00155 -0.00019 0.00141 1.88935 A16 1.88538 0.00037 0.00086 0.00720 0.00810 1.89348 A17 1.88200 0.00049 0.00070 0.00193 0.00271 1.88471 A18 1.88817 -0.00012 0.00025 -0.00602 -0.00573 1.88244 A19 1.83259 0.00008 -0.00106 0.00057 -0.00053 1.83206 A20 2.02379 0.00049 0.00145 0.00127 0.00239 2.02618 A21 1.90957 -0.00017 0.00186 0.00054 0.00251 1.91208 A22 1.88881 0.00012 -0.00016 0.00587 0.00577 1.89459 A23 1.88475 0.00030 -0.00058 -0.00080 -0.00130 1.88345 A24 1.89249 -0.00032 -0.00030 -0.00181 -0.00203 1.89046 A25 1.85754 -0.00052 -0.00264 -0.00579 -0.00848 1.84906 A26 2.16751 0.00017 -0.00063 -0.00314 -0.00412 2.16339 A27 2.11984 -0.00031 -0.00023 0.00041 0.00028 2.12013 A28 1.99583 0.00013 0.00089 0.00271 0.00371 1.99954 A29 3.91356 -0.00030 -0.00463 0.00413 -0.00054 3.91302 A30 3.96316 -0.00080 0.00432 -0.00559 -0.00132 3.96185 A31 4.14285 -0.00002 -0.00760 -0.00352 -0.01106 4.13179 A32 4.12837 -0.00010 0.01064 -0.00770 0.00298 4.13135 D1 -0.18907 -0.00012 -0.00019 0.00800 0.00789 -0.18118 D2 -2.35705 0.00041 0.00374 0.01851 0.02229 -2.33476 D3 1.95127 -0.00010 0.00741 0.01152 0.01895 1.97021 D4 2.97787 -0.00008 0.00053 0.00396 0.00458 2.98245 D5 0.80989 0.00044 0.00446 0.01448 0.01899 0.82888 D6 -1.16498 -0.00006 0.00813 0.00748 0.01564 -1.14934 D7 0.05393 -0.00016 -0.01008 -0.03133 -0.04130 0.01263 D8 -3.08591 -0.00005 -0.00438 -0.02057 -0.02490 -3.11081 D9 -3.11466 -0.00020 -0.01085 -0.02705 -0.03779 3.13073 D10 0.02868 -0.00009 -0.00515 -0.01629 -0.02139 0.00729 D11 0.09677 0.00008 0.00696 0.00390 0.01087 0.10764 D12 -2.05574 0.00032 0.00162 0.01170 0.01332 -2.04242 D13 2.25158 0.00019 -0.00368 0.01160 0.00789 2.25947 D14 2.26039 -0.00014 0.00371 -0.00490 -0.00115 2.25925 D15 0.10789 0.00010 -0.00163 0.00291 0.00130 0.10919 D16 -1.86798 -0.00003 -0.00694 0.00280 -0.00412 -1.87210 D17 0.11058 0.00015 -0.00422 0.00604 0.00177 0.11236 D18 2.26159 0.00024 -0.00358 0.00618 0.00256 2.26415 D19 -2.04662 0.00046 -0.00363 0.01032 0.00670 -2.03992 D20 2.26617 -0.00013 0.00190 -0.00271 -0.00085 2.26532 D21 -1.86600 -0.00004 0.00254 -0.00257 -0.00006 -1.86607 D22 0.10897 0.00018 0.00249 0.00157 0.00408 0.11304 D23 -0.23829 -0.00049 -0.00511 -0.02605 -0.03117 -0.26946 D24 1.89782 0.00013 -0.00337 -0.02576 -0.02914 1.86867 D25 -2.36820 -0.00051 -0.00560 -0.02913 -0.03470 -2.40291 D26 -2.39223 -0.00028 -0.00617 -0.02515 -0.03133 -2.42356 D27 -0.25613 0.00034 -0.00443 -0.02486 -0.02930 -0.28543 D28 1.76103 -0.00030 -0.00666 -0.02823 -0.03486 1.72617 D29 1.91755 -0.00056 -0.00541 -0.02381 -0.02924 1.88830 D30 -2.22954 0.00006 -0.00366 -0.02353 -0.02721 -2.25675 D31 -0.21237 -0.00058 -0.00589 -0.02690 -0.03278 -0.24515 D32 0.16588 0.00061 0.01281 0.03986 0.05270 0.21859 D33 -2.97735 0.00050 0.00748 0.02978 0.03732 -2.94003 D34 -1.98327 0.00024 0.00982 0.03889 0.04874 -1.93453 D35 1.15668 0.00013 0.00449 0.02881 0.03336 1.19004 D36 2.29385 0.00086 0.01338 0.04702 0.06036 2.35421 D37 -0.84939 0.00075 0.00805 0.03694 0.04498 -0.80441 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.088762 0.001800 NO RMS Displacement 0.016821 0.001200 NO Predicted change in Energy=-1.583737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341674 0.315735 -0.187338 2 6 0 0.094912 0.018703 0.091888 3 6 0 1.048957 1.219419 0.125301 4 6 0 0.456531 2.631817 0.017679 5 6 0 -1.070570 2.788306 0.032489 6 6 0 -1.861365 1.542820 -0.207246 7 1 0 -1.960328 -0.565570 -0.358293 8 1 0 0.460527 -0.710131 -0.663004 9 1 0 1.789629 1.097124 -0.693047 10 1 0 0.871614 3.246176 0.841882 11 1 0 -1.391600 3.214878 1.008152 12 1 0 -2.923211 1.708163 -0.388261 13 1 0 -1.356983 3.537882 -0.737751 14 1 0 0.838707 3.104507 -0.913487 15 1 0 1.641152 1.170082 1.061323 16 1 0 0.145568 -0.521102 1.064854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493310 0.000000 3 C 2.574783 1.533961 0.000000 4 C 2.939356 2.639060 1.535388 0.000000 5 C 2.497084 3.005424 2.638638 1.535170 0.000000 6 C 1.332746 2.497886 2.947058 2.570826 1.494678 7 H 1.090256 2.183587 3.532117 4.025649 3.491828 8 H 2.127578 1.111187 2.165835 3.410566 3.881627 9 H 3.266707 2.156659 1.110515 2.153500 3.401064 10 H 3.813846 3.403283 2.157007 1.108622 2.153332 11 H 3.136354 3.642086 3.273775 2.176370 1.112179 12 H 2.116715 3.491974 4.034940 3.527121 2.185411 13 H 3.268856 3.896270 3.450895 2.163438 1.112280 14 H 3.613669 3.329593 2.162600 1.112009 2.154110 15 H 3.344595 2.157854 1.108723 2.151555 3.321232 16 H 2.116642 1.113831 2.174463 3.336791 3.673820 6 7 8 9 10 6 C 0.000000 7 H 2.116110 0.000000 8 H 3.267214 2.444235 0.000000 9 H 3.710041 4.115676 2.243566 0.000000 10 H 3.386925 4.897931 4.252769 2.795923 0.000000 11 H 2.119823 4.059854 4.650681 4.183202 2.269529 12 H 1.089781 2.469393 4.168130 4.762051 4.275445 13 H 2.125113 4.164893 4.621098 3.982520 2.747176 14 H 3.198129 4.648903 3.841513 2.232136 1.761384 15 H 3.743772 4.242459 2.811118 1.762153 2.224974 16 H 3.147347 2.542071 1.766473 2.900312 3.843077 11 12 13 14 15 11 H 0.000000 12 H 2.562419 0.000000 13 H 1.775869 2.433739 0.000000 14 H 2.946040 4.046933 2.244939 0.000000 15 H 3.658087 4.819153 4.222790 2.878505 0.000000 16 H 4.040253 4.061843 4.688539 4.187997 2.257629 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654081 1.333055 -0.057203 2 6 0 -1.502346 0.110839 0.071684 3 6 0 -0.777568 -1.238398 -0.013712 4 6 0 0.756470 -1.245654 -0.077694 5 6 0 1.502851 0.084386 0.097386 6 6 0 0.678510 1.323700 -0.039090 7 1 0 -1.214010 2.264047 -0.148794 8 1 0 -2.293964 0.143688 -0.707417 9 1 0 -1.158511 -1.781284 -0.904442 10 1 0 1.132617 -1.952759 0.688830 11 1 0 1.992869 0.107660 1.095527 12 1 0 1.254986 2.245925 -0.108360 13 1 0 2.326735 0.128701 -0.648549 14 1 0 1.066745 -1.685221 -1.050871 15 1 0 -1.084067 -1.856010 0.854551 16 1 0 -2.046414 0.177682 1.041294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953068 4.4833065 2.4151466 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4879561014 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.000385 0.000981 -0.013643 Ang= -1.57 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(RPM6) = 0.206975222983E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137326 -0.000571586 0.000153071 2 6 -0.000675993 -0.001944925 0.000398306 3 6 0.001768132 0.000549163 0.000439732 4 6 -0.000320257 0.002621689 -0.002173396 5 6 -0.001566480 -0.000763320 0.000140007 6 6 0.000071867 0.000886045 0.000005372 7 1 0.000082452 -0.000011012 -0.000324090 8 1 0.000201898 0.000003545 -0.000101869 9 1 -0.000473290 0.000012946 0.000311289 10 1 0.000349833 0.000164804 0.000057448 11 1 0.000503720 -0.000059597 -0.000201474 12 1 0.000029246 0.000066791 -0.000556413 13 1 0.000077254 0.000573841 0.001155605 14 1 -0.000271673 -0.001563483 0.000620440 15 1 -0.000021110 -0.000811529 0.000292355 16 1 0.000381729 0.000846627 -0.000216382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621689 RMS 0.000808960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277509 RMS 0.000385547 Search for a local minimum. Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -2.26D-04 DEPred=-1.58D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D+00 5.1039D-01 Trust test= 1.42D+00 RLast= 1.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00320 0.02142 0.02161 0.02176 0.02309 Eigenvalues --- 0.02890 0.03611 0.04031 0.04563 0.04717 Eigenvalues --- 0.05826 0.07273 0.07528 0.09661 0.10230 Eigenvalues --- 0.10453 0.10605 0.11260 0.12334 0.13733 Eigenvalues --- 0.14396 0.15994 0.16045 0.20509 0.21640 Eigenvalues --- 0.22611 0.26908 0.31065 0.32504 0.33714 Eigenvalues --- 0.33804 0.33888 0.34332 0.34948 0.36680 Eigenvalues --- 0.39139 0.42824 0.43871 0.45671 0.46433 Eigenvalues --- 0.51047 0.57552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.26130690D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79988 -0.79988 Iteration 1 RMS(Cart)= 0.02901066 RMS(Int)= 0.00060973 Iteration 2 RMS(Cart)= 0.00072358 RMS(Int)= 0.00022190 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82195 0.00043 -0.00045 0.00438 0.00400 2.82595 R2 2.51853 0.00103 -0.00184 0.00526 0.00330 2.52182 R3 2.06028 0.00001 -0.00029 0.00143 0.00114 2.06142 R4 2.89877 0.00079 0.00324 0.00697 0.01042 2.90918 R5 2.09984 0.00013 -0.00105 0.00346 0.00241 2.10225 R6 2.10484 -0.00058 -0.00196 -0.00231 -0.00426 2.10057 R7 2.90146 0.00125 -0.00164 0.00209 0.00057 2.90203 R8 2.09857 -0.00055 -0.00001 0.00002 0.00002 2.09859 R9 2.09518 0.00027 -0.00112 -0.00109 -0.00221 2.09297 R10 2.90105 0.00059 -0.00224 0.00394 0.00163 2.90268 R11 2.09499 0.00027 -0.00439 0.00105 -0.00333 2.09166 R12 2.10139 -0.00128 0.00042 -0.00170 -0.00128 2.10011 R13 2.82453 -0.00007 0.00006 0.00034 0.00018 2.82472 R14 2.10171 -0.00035 -0.00152 0.00045 -0.00107 2.10065 R15 2.10190 -0.00043 0.00231 -0.00356 -0.00125 2.10065 R16 2.05939 0.00007 -0.00163 -0.00047 -0.00210 2.05729 A1 2.16646 0.00006 0.00028 -0.00136 -0.00169 2.16477 A2 1.99810 -0.00006 -0.00051 0.00116 0.00094 1.99904 A3 2.11841 0.00000 0.00028 0.00028 0.00086 2.11927 A4 2.03387 -0.00025 -0.00075 -0.00067 -0.00160 2.03227 A5 1.89649 0.00020 -0.00272 0.00189 -0.00085 1.89565 A6 1.87915 0.00052 0.00032 0.00533 0.00572 1.88487 A7 1.90030 -0.00011 -0.00648 -0.00004 -0.00643 1.89387 A8 1.83444 0.00012 0.00331 0.00249 0.00577 1.84021 A9 2.06980 -0.00001 0.00079 -0.00001 0.00062 2.07042 A10 1.88869 -0.00019 -0.00132 0.00045 -0.00077 1.88792 A11 1.89205 -0.00074 -0.00184 -0.00403 -0.00581 1.88624 A12 1.88283 0.00001 -0.00103 0.00161 0.00060 1.88344 A13 1.83484 0.00024 0.00508 0.00227 0.00730 1.84213 A14 2.06794 0.00004 -0.00440 -0.00323 -0.00815 2.05978 A15 1.88935 -0.00027 0.00113 -0.00048 0.00080 1.89016 A16 1.89348 -0.00046 0.00648 -0.00686 -0.00022 1.89326 A17 1.88471 0.00012 0.00217 0.00015 0.00252 1.88723 A18 1.88244 0.00043 -0.00458 0.00979 0.00530 1.88774 A19 1.83206 0.00016 -0.00042 0.00118 0.00068 1.83274 A20 2.02618 -0.00021 0.00191 -0.00070 0.00018 2.02636 A21 1.91208 -0.00021 0.00201 -0.00147 0.00086 1.91294 A22 1.89459 -0.00008 0.00462 -0.00248 0.00235 1.89693 A23 1.88345 0.00050 -0.00104 -0.00265 -0.00338 1.88008 A24 1.89046 0.00028 -0.00163 0.00911 0.00778 1.89824 A25 1.84906 -0.00029 -0.00678 -0.00181 -0.00871 1.84034 A26 2.16339 0.00028 -0.00330 -0.00167 -0.00596 2.15743 A27 2.12013 -0.00013 0.00023 0.00063 0.00121 2.12134 A28 1.99954 -0.00016 0.00297 0.00091 0.00425 2.00378 A29 3.91302 0.00027 -0.00043 0.00465 0.00413 3.91714 A30 3.96185 -0.00076 -0.00105 -0.00404 -0.00519 3.95666 A31 4.13179 0.00034 -0.00884 0.00753 -0.00119 4.13060 A32 4.13135 -0.00035 0.00238 0.00343 0.00583 4.13718 D1 -0.18118 -0.00009 0.00631 0.00403 0.01049 -0.17069 D2 -2.33476 0.00007 0.01783 0.00303 0.02091 -2.31385 D3 1.97021 -0.00043 0.01515 -0.00350 0.01169 1.98190 D4 2.98245 -0.00013 0.00367 -0.00014 0.00371 2.98616 D5 0.82888 0.00004 0.01519 -0.00115 0.01413 0.84300 D6 -1.14934 -0.00047 0.01251 -0.00767 0.00490 -1.14444 D7 0.01263 0.00004 -0.03304 -0.02890 -0.06168 -0.04905 D8 -3.11081 -0.00006 -0.01992 -0.01999 -0.03977 3.13261 D9 3.13073 0.00008 -0.03023 -0.02444 -0.05445 3.07627 D10 0.00729 -0.00002 -0.01711 -0.01553 -0.03254 -0.02525 D11 0.10764 -0.00013 0.00869 0.00417 0.01281 0.12045 D12 -2.04242 0.00003 0.01065 0.00159 0.01219 -2.03024 D13 2.25947 0.00022 0.00631 0.00073 0.00698 2.26646 D14 2.25925 -0.00014 -0.00092 0.00617 0.00528 2.26453 D15 0.10919 0.00002 0.00104 0.00359 0.00466 0.11385 D16 -1.87210 0.00021 -0.00330 0.00274 -0.00054 -1.87265 D17 0.11236 0.00038 0.00142 0.01086 0.01214 0.12450 D18 2.26415 0.00034 0.00205 0.00822 0.01016 2.27432 D19 -2.03992 0.00016 0.00536 0.00590 0.01125 -2.02867 D20 2.26532 0.00011 -0.00068 0.01286 0.01208 2.27740 D21 -1.86607 0.00007 -0.00005 0.01021 0.01010 -1.85597 D22 0.11304 -0.00010 0.00326 0.00790 0.01119 0.12423 D23 -0.26946 -0.00040 -0.02493 -0.03252 -0.05743 -0.32689 D24 1.86867 -0.00005 -0.02331 -0.03776 -0.06110 1.80757 D25 -2.40291 -0.00056 -0.02776 -0.04208 -0.06971 -2.47262 D26 -2.42356 -0.00017 -0.02506 -0.02957 -0.05462 -2.47818 D27 -0.28543 0.00018 -0.02344 -0.03481 -0.05829 -0.34372 D28 1.72617 -0.00033 -0.02788 -0.03913 -0.06690 1.65927 D29 1.88830 -0.00062 -0.02339 -0.03580 -0.05926 1.82904 D30 -2.25675 -0.00027 -0.02177 -0.04104 -0.06293 -2.31968 D31 -0.24515 -0.00078 -0.02622 -0.04536 -0.07154 -0.31669 D32 0.21859 0.00022 0.04216 0.04291 0.08511 0.30370 D33 -2.94003 0.00032 0.02985 0.03455 0.06452 -2.87551 D34 -1.93453 0.00025 0.03899 0.04746 0.08653 -1.84799 D35 1.19004 0.00034 0.02668 0.03911 0.06594 1.25598 D36 2.35421 0.00019 0.04828 0.04634 0.09453 2.44875 D37 -0.80441 0.00029 0.03598 0.03798 0.07394 -0.73046 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.139678 0.001800 NO RMS Displacement 0.029062 0.001200 NO Predicted change in Energy=-1.749085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344976 0.314353 -0.186119 2 6 0 0.091718 0.018016 0.104393 3 6 0 1.050094 1.222664 0.122230 4 6 0 0.458643 2.635149 0.006426 5 6 0 -1.069737 2.782915 0.046530 6 6 0 -1.857832 1.545236 -0.238793 7 1 0 -1.966949 -0.568114 -0.342242 8 1 0 0.461370 -0.716325 -0.645053 9 1 0 1.785849 1.092037 -0.699270 10 1 0 0.886263 3.258325 0.815083 11 1 0 -1.381891 3.160259 1.044456 12 1 0 -2.909747 1.714867 -0.462175 13 1 0 -1.370273 3.572590 -0.675819 14 1 0 0.826443 3.094778 -0.936188 15 1 0 1.639835 1.178727 1.058685 16 1 0 0.143054 -0.506672 1.082997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495427 0.000000 3 C 2.580013 1.539474 0.000000 4 C 2.945541 2.644545 1.535688 0.000000 5 C 2.494731 2.999499 2.633210 1.536030 0.000000 6 C 1.334492 2.500184 2.947952 2.571789 1.494775 7 H 1.090858 2.186582 3.539091 4.033108 3.490777 8 H 2.129743 1.112461 2.166794 3.414207 3.881656 9 H 3.266524 2.160897 1.110523 2.154223 3.401419 10 H 3.827245 3.411156 2.156572 1.106857 2.154674 11 H 3.100784 3.595682 3.243350 2.177340 1.111614 12 H 2.118055 3.494151 4.032881 3.523146 2.187498 13 H 3.294928 3.921880 3.466585 2.165453 1.111618 14 H 3.606719 3.330028 2.162193 1.111330 2.158353 15 H 3.347503 2.157450 1.107553 2.150263 3.307516 16 H 2.121078 1.111575 2.176326 3.336112 3.656024 6 7 8 9 10 6 C 0.000000 7 H 2.118692 0.000000 8 H 3.264721 2.451611 0.000000 9 H 3.700518 4.119109 2.242176 0.000000 10 H 3.402261 4.911400 4.255628 2.792011 0.000000 11 H 2.116966 4.020695 4.613020 4.165657 2.281830 12 H 1.088669 2.472904 4.160357 4.742652 4.292242 13 H 2.130462 4.196751 4.663760 4.014324 2.722775 14 H 3.176912 4.644629 3.839601 2.233284 1.759908 15 H 3.748527 4.245344 2.807619 1.766137 2.225296 16 H 3.156105 2.546997 1.769586 2.903639 3.846991 11 12 13 14 15 11 H 0.000000 12 H 2.587169 0.000000 13 H 1.769038 2.422139 0.000000 14 H 2.967149 4.010980 2.263108 0.000000 15 H 3.613516 4.826921 4.218985 2.883119 0.000000 16 H 3.971565 4.079508 4.692970 4.185041 2.254222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693990 1.316296 -0.052794 2 6 0 -1.505280 0.067189 0.080777 3 6 0 -0.737331 -1.263160 -0.021228 4 6 0 0.796434 -1.224108 -0.087391 5 6 0 1.493331 0.129013 0.119452 6 6 0 0.640202 1.342813 -0.062788 7 1 0 -1.281653 2.232158 -0.129081 8 1 0 -2.301261 0.076000 -0.696337 9 1 0 -1.104137 -1.806923 -0.917352 10 1 0 1.194794 -1.934793 0.661855 11 1 0 1.928852 0.171872 1.141298 12 1 0 1.190513 2.275939 -0.170647 13 1 0 2.359428 0.193303 -0.574406 14 1 0 1.117056 -1.632199 -1.070101 15 1 0 -1.022549 -1.891827 0.844856 16 1 0 -2.041237 0.108211 1.053745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808645 4.4869468 2.4160177 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4586414483 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.000618 0.001071 -0.015035 Ang= -1.73 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(RPM6) = 0.184433038856E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537686 0.000701468 -0.000369988 2 6 -0.000257000 0.000825370 -0.000599630 3 6 -0.000191382 -0.001352966 0.000609774 4 6 -0.001598908 0.001031677 -0.002847884 5 6 -0.001034851 0.000322882 -0.000811206 6 6 0.001548479 -0.001321824 0.001361706 7 1 0.000621529 0.000435353 -0.001108204 8 1 -0.000375194 0.000223941 0.000599409 9 1 -0.000602158 -0.000049666 0.000712682 10 1 0.000474985 0.000716205 0.000562939 11 1 0.000529211 -0.000268662 0.000496910 12 1 -0.000289574 0.000133365 -0.000160334 13 1 0.000376034 0.000335213 0.000626276 14 1 -0.000636509 -0.001376120 0.000358887 15 1 0.000617481 -0.000836945 0.000402303 16 1 0.000280169 0.000480710 0.000166360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847884 RMS 0.000835305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001878069 RMS 0.000522115 Search for a local minimum. Step number 16 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -2.25D-04 DEPred=-1.75D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D+00 8.7599D-01 Trust test= 1.29D+00 RLast= 2.92D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.02113 0.02164 0.02179 0.02255 Eigenvalues --- 0.03261 0.03650 0.04428 0.04580 0.04733 Eigenvalues --- 0.05947 0.07306 0.07642 0.09549 0.10217 Eigenvalues --- 0.10484 0.10574 0.11249 0.12311 0.13761 Eigenvalues --- 0.14245 0.15987 0.16046 0.20597 0.21564 Eigenvalues --- 0.23057 0.27329 0.31189 0.32439 0.33715 Eigenvalues --- 0.33806 0.33863 0.34318 0.35072 0.36798 Eigenvalues --- 0.40325 0.42991 0.44051 0.46331 0.48353 Eigenvalues --- 0.53379 0.58841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-5.01961029D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05804 0.52802 -0.58606 Iteration 1 RMS(Cart)= 0.02496780 RMS(Int)= 0.00047646 Iteration 2 RMS(Cart)= 0.00048263 RMS(Int)= 0.00027779 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00027779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82595 -0.00130 -0.00010 -0.00028 -0.00025 2.82570 R2 2.52182 -0.00121 -0.00116 0.00007 -0.00121 2.52062 R3 2.06142 -0.00055 -0.00015 -0.00040 -0.00054 2.06088 R4 2.90918 -0.00188 0.00298 0.00138 0.00462 2.91380 R5 2.10225 -0.00068 -0.00063 -0.00004 -0.00067 2.10158 R6 2.10057 -0.00007 -0.00168 -0.00098 -0.00266 2.09791 R7 2.90203 0.00112 -0.00117 0.00121 0.00015 2.90218 R8 2.09859 -0.00092 -0.00001 -0.00096 -0.00097 2.09762 R9 2.09297 0.00070 -0.00095 0.00031 -0.00064 2.09233 R10 2.90268 -0.00078 -0.00155 -0.00031 -0.00198 2.90070 R11 2.09166 0.00100 -0.00341 0.00066 -0.00275 2.08891 R12 2.10011 -0.00108 0.00023 -0.00132 -0.00109 2.09902 R13 2.82472 -0.00051 0.00006 -0.00042 -0.00063 2.82408 R14 2.10065 0.00021 -0.00117 0.00052 -0.00065 2.10000 R15 2.10065 -0.00027 0.00162 -0.00057 0.00105 2.10171 R16 2.05729 0.00033 -0.00132 0.00006 -0.00126 2.05603 A1 2.16477 0.00042 0.00011 -0.00045 -0.00105 2.16372 A2 1.99904 -0.00029 -0.00032 -0.00006 -0.00003 1.99900 A3 2.11927 -0.00013 0.00026 0.00054 0.00114 2.12041 A4 2.03227 -0.00002 -0.00065 -0.00128 -0.00214 2.03014 A5 1.89565 -0.00008 -0.00204 -0.00133 -0.00343 1.89221 A6 1.88487 0.00027 0.00057 0.00273 0.00340 1.88827 A7 1.89387 -0.00005 -0.00512 -0.00237 -0.00740 1.88647 A8 1.84021 0.00004 0.00276 0.00157 0.00433 1.84453 A9 2.07042 -0.00036 0.00061 -0.00125 -0.00088 2.06954 A10 1.88792 -0.00031 -0.00101 -0.00249 -0.00338 1.88454 A11 1.88624 -0.00035 -0.00169 -0.00098 -0.00256 1.88368 A12 1.88344 0.00017 -0.00072 -0.00033 -0.00101 1.88242 A13 1.84213 -0.00001 0.00415 0.00171 0.00578 1.84791 A14 2.05978 0.00035 -0.00370 -0.00226 -0.00669 2.05309 A15 1.89016 -0.00021 0.00087 -0.00106 0.00004 1.89020 A16 1.89326 -0.00028 0.00473 0.00027 0.00520 1.89846 A17 1.88723 -0.00022 0.00173 -0.00040 0.00161 1.88884 A18 1.88774 0.00008 -0.00305 0.00211 -0.00077 1.88697 A19 1.83274 0.00029 -0.00027 0.00181 0.00145 1.83419 A20 2.02636 -0.00101 0.00141 -0.00351 -0.00340 2.02296 A21 1.91294 -0.00023 0.00152 -0.00138 0.00055 1.91349 A22 1.89693 0.00009 0.00352 0.00136 0.00519 1.90212 A23 1.88008 0.00075 -0.00096 0.00111 0.00055 1.88063 A24 1.89824 0.00053 -0.00074 0.00439 0.00404 1.90227 A25 1.84034 -0.00004 -0.00548 -0.00184 -0.00747 1.83287 A26 2.15743 0.00051 -0.00276 -0.00147 -0.00542 2.15202 A27 2.12134 -0.00018 0.00024 0.00058 0.00127 2.12261 A28 2.00378 -0.00031 0.00242 0.00091 0.00379 2.00757 A29 3.91714 0.00025 -0.00008 0.00145 0.00126 3.91841 A30 3.95666 -0.00072 -0.00107 -0.00223 -0.00344 3.95322 A31 4.13060 0.00000 -0.00655 -0.00259 -0.00900 4.12160 A32 4.13718 -0.00065 0.00208 -0.00329 -0.00119 4.13599 D1 -0.17069 -0.00049 0.00523 -0.01147 -0.00605 -0.17674 D2 -2.31385 -0.00035 0.01428 -0.00632 0.00801 -2.30583 D3 1.98190 -0.00049 0.01178 -0.00888 0.00295 1.98485 D4 2.98616 -0.00052 0.00290 -0.01344 -0.01031 2.97585 D5 0.84300 -0.00038 0.01195 -0.00829 0.00375 0.84676 D6 -1.14444 -0.00052 0.00945 -0.01085 -0.00131 -1.14575 D7 -0.04905 0.00054 -0.02779 -0.00529 -0.03277 -0.08182 D8 3.13261 0.00021 -0.01690 -0.00589 -0.02263 3.10997 D9 3.07627 0.00057 -0.02531 -0.00320 -0.02823 3.04804 D10 -0.02525 0.00025 -0.01443 -0.00380 -0.01810 -0.04335 D11 0.12045 -0.00020 0.00711 0.00390 0.01096 0.13140 D12 -2.03024 0.00010 0.00851 0.00745 0.01591 -2.01433 D13 2.26646 0.00045 0.00503 0.00720 0.01214 2.27860 D14 2.26453 -0.00036 -0.00036 -0.00070 -0.00101 2.26352 D15 0.11385 -0.00005 0.00103 0.00285 0.00394 0.11779 D16 -1.87265 0.00029 -0.00245 0.00260 0.00018 -1.87247 D17 0.12450 0.00072 0.00174 0.01829 0.01987 0.14437 D18 2.27432 0.00050 0.00209 0.01517 0.01714 2.29146 D19 -2.02867 0.00059 0.00458 0.01689 0.02150 -2.00717 D20 2.27740 0.00018 0.00020 0.01369 0.01376 2.29116 D21 -1.85597 -0.00004 0.00055 0.01056 0.01103 -1.84494 D22 0.12423 0.00005 0.00304 0.01228 0.01538 0.13962 D23 -0.32689 -0.00042 -0.02160 -0.03339 -0.05495 -0.38184 D24 1.80757 -0.00034 -0.02062 -0.03559 -0.05626 1.75131 D25 -2.47262 -0.00046 -0.02438 -0.03778 -0.06202 -2.53464 D26 -2.47818 -0.00020 -0.02153 -0.02995 -0.05143 -2.52962 D27 -0.34372 -0.00012 -0.02055 -0.03214 -0.05275 -0.39647 D28 1.65927 -0.00025 -0.02431 -0.03433 -0.05850 1.60077 D29 1.82904 -0.00046 -0.02058 -0.03291 -0.05354 1.77550 D30 -2.31968 -0.00038 -0.01960 -0.03510 -0.05485 -2.37453 D31 -0.31669 -0.00051 -0.02336 -0.03729 -0.06061 -0.37730 D32 0.30370 -0.00015 0.03583 0.02820 0.06406 0.36776 D33 -2.87551 0.00015 0.02562 0.02876 0.05450 -2.82101 D34 -1.84799 0.00026 0.03359 0.03160 0.06529 -1.78270 D35 1.25598 0.00057 0.02338 0.03217 0.05573 1.31171 D36 2.44875 -0.00034 0.04086 0.03100 0.07173 2.52048 D37 -0.73046 -0.00003 0.03065 0.03156 0.06217 -0.66829 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.103948 0.001800 NO RMS Displacement 0.025029 0.001200 NO Predicted change in Energy=-1.267562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344244 0.315864 -0.189784 2 6 0 0.088658 0.019449 0.118175 3 6 0 1.050164 1.224844 0.123929 4 6 0 0.459319 2.636439 -0.006018 5 6 0 -1.067665 2.778012 0.060695 6 6 0 -1.852158 1.547211 -0.260316 7 1 0 -1.965597 -0.566522 -0.346814 8 1 0 0.462894 -0.717160 -0.626230 9 1 0 1.780516 1.084414 -0.700079 10 1 0 0.900187 3.271346 0.784201 11 1 0 -1.367375 3.115598 1.076142 12 1 0 -2.895461 1.720058 -0.516036 13 1 0 -1.385132 3.597585 -0.620812 14 1 0 0.806067 3.082456 -0.962368 15 1 0 1.639239 1.186435 1.060649 16 1 0 0.132453 -0.497222 1.099808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495296 0.000000 3 C 2.580282 1.541916 0.000000 4 C 2.944771 2.646025 1.535768 0.000000 5 C 2.490263 2.991665 2.627076 1.534983 0.000000 6 C 1.333854 2.498816 2.945342 2.567881 1.494440 7 H 1.090570 2.186216 3.539125 4.031789 3.486869 8 H 2.126822 1.112108 2.163101 3.410470 3.876945 9 H 3.258097 2.160109 1.110011 2.153151 3.399880 10 H 3.836794 3.417163 2.155602 1.105403 2.153899 11 H 3.072721 3.553009 3.213434 2.176575 1.111271 12 H 2.117657 3.492744 4.027747 3.514886 2.189229 13 H 3.310158 3.939698 3.480691 2.168819 1.112177 14 H 3.588141 3.326299 2.165721 1.110753 2.156435 15 H 3.350021 2.157408 1.107216 2.152324 3.295505 16 H 2.122449 1.110167 2.181753 3.339091 3.639670 6 7 8 9 10 6 C 0.000000 7 H 2.118541 0.000000 8 H 3.258947 2.449149 0.000000 9 H 3.688345 4.108983 2.233215 0.000000 10 H 3.411607 4.921498 4.253083 2.785809 0.000000 11 H 2.116831 3.992579 4.575805 4.146069 2.291577 12 H 1.088002 2.474213 4.150990 4.722570 4.301634 13 H 2.133567 4.213289 4.693853 4.042726 2.702439 14 H 3.148971 4.623426 3.829862 2.238419 1.759273 15 H 3.750328 4.248370 2.802324 1.769330 2.229232 16 H 3.157265 2.549378 1.771094 2.908140 3.858902 11 12 13 14 15 11 H 0.000000 12 H 2.611055 0.000000 13 H 1.764166 2.411883 0.000000 14 H 2.980012 3.969464 2.276702 0.000000 15 H 3.572344 4.830547 4.217556 2.895112 0.000000 16 H 3.911843 4.086018 4.693724 4.185741 2.259787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723303 1.299716 -0.053982 2 6 0 -1.504866 0.033204 0.090991 3 6 0 -0.705679 -1.280340 -0.024786 4 6 0 0.826346 -1.203914 -0.099897 5 6 0 1.483612 0.162406 0.139570 6 6 0 0.609205 1.354675 -0.077818 7 1 0 -1.332101 2.201302 -0.130469 8 1 0 -2.302191 0.021707 -0.684203 9 1 0 -1.064029 -1.821112 -0.925495 10 1 0 1.245815 -1.921718 0.628608 11 1 0 1.872591 0.212570 1.179331 12 1 0 1.138911 2.295179 -0.214247 13 1 0 2.382835 0.249955 -0.509021 14 1 0 1.154503 -1.575569 -1.093857 15 1 0 -0.973486 -1.919450 0.838779 16 1 0 -2.034738 0.062646 1.066102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5819483 4.4942136 2.4230218 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5144191023 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000818 0.000870 -0.011661 Ang= -1.34 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(RPM6) = 0.168369898196E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740068 -0.000327134 -0.000581563 2 6 0.000297117 0.002021154 -0.001359403 3 6 -0.001003792 -0.002166737 0.000885411 4 6 -0.001970444 0.000374358 -0.003107589 5 6 -0.001757038 0.001630436 -0.001117566 6 6 0.001028490 -0.000665655 0.001933640 7 1 0.000608544 0.000316763 -0.001575821 8 1 -0.000356806 -0.000467176 0.000730072 9 1 -0.000171006 -0.000000641 0.000850684 10 1 0.000786166 0.001259236 0.000947588 11 1 0.000425273 -0.000558375 0.000946778 12 1 -0.000555701 0.000244489 0.000070985 13 1 0.000936280 -0.000075270 0.000485401 14 1 -0.000311719 -0.001573779 0.000150422 15 1 0.000774154 -0.000621628 0.000264505 16 1 0.000530414 0.000609959 0.000476459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107589 RMS 0.001065706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002503280 RMS 0.000583647 Search for a local minimum. Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.61D-04 DEPred=-1.27D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D+00 7.1999D-01 Trust test= 1.27D+00 RLast= 2.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.02071 0.02170 0.02183 0.02218 Eigenvalues --- 0.03296 0.03704 0.04521 0.04736 0.04836 Eigenvalues --- 0.06345 0.07319 0.07964 0.09910 0.10217 Eigenvalues --- 0.10509 0.10767 0.11261 0.12305 0.13524 Eigenvalues --- 0.14169 0.16000 0.16060 0.20751 0.21470 Eigenvalues --- 0.23012 0.27418 0.31401 0.32855 0.33754 Eigenvalues --- 0.33833 0.33888 0.34371 0.34992 0.37248 Eigenvalues --- 0.40683 0.42959 0.44122 0.46275 0.48698 Eigenvalues --- 0.55482 0.58351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.62047473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64142 -0.23716 -0.19159 -0.21266 Iteration 1 RMS(Cart)= 0.05540832 RMS(Int)= 0.00206424 Iteration 2 RMS(Cart)= 0.00234790 RMS(Int)= 0.00085396 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00085396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82570 -0.00082 0.00134 0.00026 0.00218 2.82788 R2 2.52062 -0.00001 0.00007 0.00032 0.00023 2.52085 R3 2.06088 -0.00038 0.00003 -0.00050 -0.00047 2.06041 R4 2.91380 -0.00250 0.00803 0.00272 0.01150 2.92530 R5 2.10158 -0.00030 0.00027 0.00001 0.00028 2.10186 R6 2.09791 0.00016 -0.00395 -0.00170 -0.00565 2.09226 R7 2.90218 0.00117 -0.00011 0.00136 0.00140 2.90358 R8 2.09762 -0.00074 -0.00062 -0.00112 -0.00173 2.09588 R9 2.09233 0.00066 -0.00160 -0.00049 -0.00209 2.09025 R10 2.90070 -0.00038 -0.00121 -0.00047 -0.00224 2.89845 R11 2.08891 0.00171 -0.00428 0.00020 -0.00408 2.08483 R12 2.09902 -0.00086 -0.00111 -0.00213 -0.00324 2.09578 R13 2.82408 -0.00026 -0.00032 -0.00045 -0.00153 2.82255 R14 2.10000 0.00058 -0.00125 0.00012 -0.00113 2.09887 R15 2.10171 -0.00062 0.00079 -0.00084 -0.00005 2.10166 R16 2.05603 0.00056 -0.00209 -0.00025 -0.00234 2.05368 A1 2.16372 0.00025 -0.00128 -0.00168 -0.00480 2.15892 A2 1.99900 -0.00018 0.00022 0.00067 0.00178 2.00079 A3 2.12041 -0.00008 0.00115 0.00101 0.00306 2.12347 A4 2.03014 0.00016 -0.00222 -0.00169 -0.00439 2.02575 A5 1.89221 -0.00011 -0.00327 -0.00064 -0.00396 1.88826 A6 1.88827 0.00038 0.00458 0.00279 0.00759 1.89586 A7 1.88647 0.00013 -0.00907 -0.00288 -0.01172 1.87474 A8 1.84453 -0.00011 0.00599 0.00226 0.00818 1.85271 A9 2.06954 -0.00032 -0.00010 -0.00231 -0.00343 2.06611 A10 1.88454 -0.00024 -0.00283 -0.00226 -0.00463 1.87991 A11 1.88368 -0.00011 -0.00448 -0.00120 -0.00523 1.87845 A12 1.88242 0.00019 -0.00068 -0.00012 -0.00067 1.88175 A13 1.84791 -0.00021 0.00801 0.00324 0.01095 1.85886 A14 2.05309 0.00067 -0.00876 -0.00561 -0.01707 2.03602 A15 1.89020 -0.00023 0.00065 -0.00094 0.00059 1.89079 A16 1.89846 -0.00066 0.00497 0.00105 0.00678 1.90524 A17 1.88884 -0.00043 0.00263 0.00052 0.00409 1.89293 A18 1.88697 0.00034 0.00043 0.00309 0.00411 1.89108 A19 1.83419 0.00030 0.00109 0.00279 0.00352 1.83771 A20 2.02296 -0.00123 -0.00160 -0.00559 -0.01132 2.01163 A21 1.91349 -0.00023 0.00124 -0.00079 0.00164 1.91513 A22 1.90212 -0.00006 0.00550 0.00171 0.00834 1.91046 A23 1.88063 0.00072 -0.00129 0.00232 0.00224 1.88287 A24 1.90227 0.00072 0.00530 0.00541 0.01211 1.91438 A25 1.83287 0.00021 -0.01012 -0.00284 -0.01346 1.81941 A26 2.15202 0.00038 -0.00676 -0.00391 -0.01391 2.13811 A27 2.12261 -0.00001 0.00136 0.00119 0.00394 2.12654 A28 2.00757 -0.00035 0.00493 0.00273 0.00910 2.01668 A29 3.91841 0.00054 0.00236 0.00110 0.00320 3.92161 A30 3.95322 -0.00043 -0.00458 -0.00350 -0.00866 3.94456 A31 4.12160 0.00020 -0.00861 -0.00173 -0.00999 4.11161 A32 4.13599 -0.00061 0.00223 -0.00177 0.00046 4.13644 D1 -0.17674 -0.00052 0.00204 -0.02160 -0.01914 -0.19588 D2 -2.30583 -0.00072 0.01833 -0.01612 0.00231 -2.30352 D3 1.98485 -0.00072 0.01064 -0.01987 -0.00915 1.97570 D4 2.97585 -0.00057 -0.00414 -0.02244 -0.02601 2.94984 D5 0.84676 -0.00076 0.01216 -0.01696 -0.00456 0.84219 D6 -1.14575 -0.00077 0.00447 -0.02071 -0.01602 -1.16177 D7 -0.08182 0.00066 -0.05474 -0.00657 -0.06050 -0.14232 D8 3.10997 0.00023 -0.03589 -0.00686 -0.04234 3.06763 D9 3.04804 0.00070 -0.04816 -0.00569 -0.05317 2.99487 D10 -0.04335 0.00028 -0.02931 -0.00598 -0.03502 -0.07837 D11 0.13140 -0.00028 0.01452 0.00690 0.02113 0.15253 D12 -2.01433 -0.00009 0.01796 0.01071 0.02849 -1.98584 D13 2.27860 0.00033 0.01229 0.00867 0.02067 2.29927 D14 2.26352 -0.00022 0.00125 0.00262 0.00389 2.26741 D15 0.11779 -0.00002 0.00469 0.00643 0.01125 0.12904 D16 -1.87247 0.00040 -0.00098 0.00439 0.00343 -1.86903 D17 0.14437 0.00086 0.01803 0.03223 0.04974 0.19410 D18 2.29146 0.00057 0.01565 0.02802 0.04331 2.33477 D19 -2.00717 0.00046 0.01977 0.03135 0.05126 -1.95591 D20 2.29116 0.00046 0.01353 0.02736 0.04040 2.33155 D21 -1.84494 0.00017 0.01114 0.02315 0.03397 -1.81097 D22 0.13962 0.00005 0.01526 0.02648 0.04192 0.18153 D23 -0.38184 -0.00039 -0.06509 -0.05819 -0.12296 -0.50479 D24 1.75131 -0.00051 -0.06698 -0.05980 -0.12688 1.62443 D25 -2.53464 -0.00041 -0.07534 -0.06268 -0.13747 -2.67211 D26 -2.52962 -0.00021 -0.06173 -0.05324 -0.11473 -2.64435 D27 -0.39647 -0.00032 -0.06363 -0.05486 -0.11866 -0.51512 D28 1.60077 -0.00022 -0.07198 -0.05774 -0.12925 1.47152 D29 1.77550 -0.00050 -0.06452 -0.05830 -0.12298 1.65252 D30 -2.37453 -0.00062 -0.06641 -0.05992 -0.12691 -2.50144 D31 -0.37730 -0.00052 -0.07477 -0.06280 -0.13750 -0.51480 D32 0.36776 -0.00041 0.08671 0.04764 0.13426 0.50202 D33 -2.82101 0.00000 0.06898 0.04788 0.11708 -2.70393 D34 -1.78270 0.00018 0.08723 0.05076 0.13825 -1.64445 D35 1.31171 0.00059 0.06950 0.05100 0.12107 1.43278 D36 2.52048 -0.00080 0.09706 0.05019 0.14680 2.66728 D37 -0.66829 -0.00039 0.07934 0.05043 0.12962 -0.53867 Item Value Threshold Converged? Maximum Force 0.002503 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.242220 0.001800 NO RMS Displacement 0.055738 0.001200 NO Predicted change in Energy=-2.200013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344016 0.319366 -0.202737 2 6 0 0.081140 0.023744 0.144965 3 6 0 1.050118 1.230840 0.127184 4 6 0 0.458893 2.639597 -0.036241 5 6 0 -1.064175 2.765942 0.093492 6 6 0 -1.840441 1.553380 -0.304043 7 1 0 -1.963959 -0.562299 -0.367470 8 1 0 0.467832 -0.724270 -0.581709 9 1 0 1.775102 1.069433 -0.696487 10 1 0 0.929162 3.302053 0.710183 11 1 0 -1.331851 3.013399 1.142641 12 1 0 -2.862834 1.735592 -0.624297 13 1 0 -1.414421 3.643815 -0.492635 14 1 0 0.760513 3.048889 -1.021873 15 1 0 1.632268 1.206931 1.067402 16 1 0 0.108535 -0.467604 1.136767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496448 0.000000 3 C 2.582926 1.548003 0.000000 4 C 2.943072 2.649192 1.536506 0.000000 5 C 2.480281 2.972212 2.613027 1.533796 0.000000 6 C 1.333976 2.496771 2.940293 2.557054 1.493630 7 H 1.090321 2.188257 3.541848 4.028904 3.478403 8 H 2.124991 1.112255 2.159639 3.407817 3.870984 9 H 3.245810 2.161253 1.109093 2.152613 3.400544 10 H 3.859687 3.433063 2.155097 1.103245 2.154325 11 H 3.011313 3.453974 3.143636 2.176294 1.110675 12 H 2.119014 3.491299 4.016303 3.492407 2.193630 13 H 3.337807 3.968393 3.504365 2.173949 1.112150 14 H 3.542643 3.312787 2.170140 1.109038 2.157217 15 H 3.355487 2.157967 1.106111 2.155776 3.263406 16 H 2.126851 1.107178 2.188732 3.339670 3.594369 6 7 8 9 10 6 C 0.000000 7 H 2.120231 0.000000 8 H 3.254676 2.446577 0.000000 9 H 3.668837 4.092845 2.222499 0.000000 10 H 3.428880 4.946181 4.253597 2.771087 0.000000 11 H 2.117361 3.932635 4.492484 4.100555 2.320026 12 H 1.086762 2.480775 4.140782 4.686089 4.314380 13 H 2.141723 4.243707 4.757203 4.103907 2.656305 14 H 3.084929 4.570741 3.810005 2.248001 1.758566 15 H 3.749747 4.256981 2.793746 1.774996 2.238637 16 H 3.155760 2.562602 1.774297 2.915604 3.881458 11 12 13 14 15 11 H 0.000000 12 H 2.664352 0.000000 13 H 1.754528 2.399280 0.000000 14 H 3.010709 3.874462 2.316111 0.000000 15 H 3.472030 4.831902 4.201718 2.918533 0.000000 16 H 3.767245 4.096884 4.677404 4.177382 2.265092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785893 1.262447 -0.059965 2 6 0 -1.500519 -0.040919 0.112955 3 6 0 -0.634440 -1.315872 -0.030984 4 6 0 0.890453 -1.155528 -0.130188 5 6 0 1.458071 0.234344 0.183812 6 6 0 0.542237 1.377607 -0.107953 7 1 0 -1.439116 2.131573 -0.141943 8 1 0 -2.307228 -0.098538 -0.650597 9 1 0 -0.978345 -1.856983 -0.935979 10 1 0 1.361180 -1.886620 0.548834 11 1 0 1.741947 0.289898 1.256159 12 1 0 1.028526 2.329912 -0.302092 13 1 0 2.417527 0.374466 -0.360878 14 1 0 1.221610 -1.446159 -1.147947 15 1 0 -0.857946 -1.971731 0.831208 16 1 0 -2.007606 -0.038293 1.097180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812972 4.5088051 2.4400337 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6223070919 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 -0.001804 0.001498 -0.025511 Ang= -2.94 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(RPM6) = 0.144474550495E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001436157 -0.001201567 -0.000972885 2 6 0.001292669 0.004627154 -0.003056701 3 6 -0.003110418 -0.003885995 0.001232707 4 6 -0.002564387 -0.001350328 -0.002905289 5 6 -0.001917936 0.004137307 -0.001383605 6 6 0.000215780 -0.000886485 0.003026777 7 1 0.000909746 0.000355273 -0.002415859 8 1 -0.000614575 -0.001138123 0.001268417 9 1 0.000413620 0.000068624 0.001149049 10 1 0.001215817 0.002118215 0.001335648 11 1 0.000391741 -0.001191391 0.001637496 12 1 -0.000926199 0.000346395 0.000487501 13 1 0.001582496 -0.000651017 -0.000258681 14 1 -0.000176165 -0.001553550 -0.000402231 15 1 0.001197069 -0.000315945 0.000153589 16 1 0.000654585 0.000521431 0.001104067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627154 RMS 0.001747505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004305510 RMS 0.000867952 Search for a local minimum. Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -2.39D-04 DEPred=-2.20D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 5.0454D+00 1.5717D+00 Trust test= 1.09D+00 RLast= 5.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00091 0.02039 0.02173 0.02190 0.02206 Eigenvalues --- 0.03279 0.03731 0.04521 0.04770 0.04997 Eigenvalues --- 0.06566 0.07332 0.08238 0.09830 0.10161 Eigenvalues --- 0.10455 0.10900 0.11246 0.12237 0.13374 Eigenvalues --- 0.14085 0.15990 0.16054 0.20783 0.21248 Eigenvalues --- 0.22645 0.27458 0.31628 0.32902 0.33762 Eigenvalues --- 0.33846 0.33886 0.34388 0.34926 0.37441 Eigenvalues --- 0.41154 0.42917 0.44155 0.46094 0.48331 Eigenvalues --- 0.56177 0.58104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.21882106D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40902 0.00000 -0.71424 -0.00738 0.31260 Iteration 1 RMS(Cart)= 0.05259914 RMS(Int)= 0.00155360 Iteration 2 RMS(Cart)= 0.00191548 RMS(Int)= 0.00036396 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00036395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82788 -0.00100 -0.00025 0.00135 0.00148 2.82936 R2 2.52085 0.00060 -0.00069 0.00164 0.00125 2.52210 R3 2.06041 -0.00044 -0.00065 -0.00057 -0.00122 2.05919 R4 2.92530 -0.00431 0.00215 0.00451 0.00679 2.93209 R5 2.10186 -0.00028 -0.00048 -0.00023 -0.00071 2.10115 R6 2.09226 0.00077 -0.00133 -0.00185 -0.00318 2.08908 R7 2.90358 0.00103 0.00110 0.00122 0.00203 2.90561 R8 2.09588 -0.00059 -0.00111 -0.00082 -0.00193 2.09395 R9 2.09025 0.00077 0.00000 -0.00130 -0.00131 2.08894 R10 2.89845 -0.00041 -0.00135 -0.00028 -0.00206 2.89640 R11 2.08483 0.00269 -0.00006 -0.00116 -0.00122 2.08361 R12 2.09578 -0.00026 -0.00154 -0.00224 -0.00379 2.09199 R13 2.82255 0.00028 -0.00097 0.00075 -0.00026 2.82229 R14 2.09887 0.00119 0.00019 -0.00105 -0.00086 2.09802 R15 2.10166 -0.00088 -0.00011 -0.00051 -0.00062 2.10104 R16 2.05368 0.00079 -0.00019 -0.00112 -0.00131 2.05237 A1 2.15892 0.00018 -0.00199 -0.00340 -0.00563 2.15329 A2 2.00079 -0.00015 0.00063 0.00143 0.00219 2.00298 A3 2.12347 -0.00003 0.00134 0.00196 0.00344 2.12691 A4 2.02575 0.00057 -0.00189 -0.00161 -0.00379 2.02195 A5 1.88826 -0.00028 -0.00170 0.00147 -0.00007 1.88819 A6 1.89586 0.00023 0.00263 0.00094 0.00369 1.89955 A7 1.87474 0.00035 -0.00333 -0.00267 -0.00596 1.86878 A8 1.85271 -0.00031 0.00206 0.00258 0.00454 1.85725 A9 2.06611 -0.00032 -0.00226 -0.00311 -0.00636 2.05975 A10 1.87991 -0.00024 -0.00252 -0.00076 -0.00296 1.87695 A11 1.87845 0.00035 -0.00069 -0.00152 -0.00177 1.87668 A12 1.88175 0.00027 -0.00047 0.00022 -0.00014 1.88161 A13 1.85886 -0.00052 0.00263 0.00473 0.00713 1.86598 A14 2.03602 0.00103 -0.00551 -0.01047 -0.01780 2.01822 A15 1.89079 -0.00015 -0.00043 0.00079 0.00089 1.89167 A16 1.90524 -0.00091 0.00244 0.00241 0.00542 1.91066 A17 1.89293 -0.00078 0.00072 0.00301 0.00427 1.89720 A18 1.89108 0.00043 0.00154 0.00233 0.00428 1.89535 A19 1.83771 0.00033 0.00199 0.00327 0.00502 1.84273 A20 2.01163 -0.00165 -0.00683 -0.00719 -0.01542 1.99621 A21 1.91513 -0.00033 -0.00015 0.00001 0.00013 1.91526 A22 1.91046 -0.00005 0.00301 0.00313 0.00678 1.91724 A23 1.88287 0.00071 0.00258 0.00396 0.00692 1.88979 A24 1.91438 0.00088 0.00487 0.00388 0.00930 1.92368 A25 1.81941 0.00069 -0.00325 -0.00347 -0.00694 1.81247 A26 2.13811 0.00017 -0.00480 -0.00732 -0.01266 2.12545 A27 2.12654 0.00021 0.00167 0.00217 0.00428 2.13082 A28 2.01668 -0.00034 0.00282 0.00538 0.00862 2.02529 A29 3.92161 0.00080 0.00074 -0.00067 -0.00010 3.92151 A30 3.94456 0.00002 -0.00295 -0.00463 -0.00813 3.93643 A31 4.11161 0.00024 -0.00395 0.00086 -0.00309 4.10853 A32 4.13644 -0.00062 -0.00301 0.00175 -0.00129 4.13516 D1 -0.19588 -0.00074 -0.01597 -0.02907 -0.04507 -0.24094 D2 -2.30352 -0.00136 -0.00913 -0.02564 -0.03475 -2.33827 D3 1.97570 -0.00098 -0.01203 -0.02993 -0.04198 1.93372 D4 2.94984 -0.00079 -0.01742 -0.02696 -0.04444 2.90540 D5 0.84219 -0.00142 -0.01058 -0.02352 -0.03412 0.80807 D6 -1.16177 -0.00103 -0.01348 -0.02782 -0.04135 -1.20312 D7 -0.14232 0.00102 -0.00641 -0.00194 -0.00843 -0.15074 D8 3.06763 0.00033 -0.00666 -0.00651 -0.01328 3.05435 D9 2.99487 0.00107 -0.00486 -0.00420 -0.00910 2.98577 D10 -0.07837 0.00039 -0.00511 -0.00877 -0.01396 -0.09233 D11 0.15253 -0.00036 0.00582 0.00730 0.01296 0.16549 D12 -1.98584 -0.00029 0.01028 0.00990 0.02018 -1.96566 D13 2.29927 0.00026 0.00883 0.00555 0.01425 2.31352 D14 2.26741 -0.00008 -0.00008 0.00610 0.00590 2.27331 D15 0.12904 0.00000 0.00438 0.00871 0.01311 0.14215 D16 -1.86903 0.00054 0.00293 0.00435 0.00718 -1.86185 D17 0.19410 0.00118 0.02421 0.04095 0.06498 0.25909 D18 2.33477 0.00075 0.02083 0.03809 0.05876 2.39353 D19 -1.95591 0.00058 0.02423 0.04362 0.06800 -1.88792 D20 2.33155 0.00084 0.01873 0.03785 0.05632 2.38787 D21 -1.81097 0.00042 0.01534 0.03499 0.05010 -1.76087 D22 0.18153 0.00025 0.01875 0.04052 0.05934 0.24087 D23 -0.50479 -0.00032 -0.04549 -0.07098 -0.11634 -0.62114 D24 1.62443 -0.00082 -0.04715 -0.07092 -0.11813 1.50631 D25 -2.67211 -0.00021 -0.04947 -0.07333 -0.12263 -2.79474 D26 -2.64435 -0.00022 -0.04150 -0.06696 -0.10829 -2.75264 D27 -0.51512 -0.00073 -0.04316 -0.06689 -0.11007 -0.62519 D28 1.47152 -0.00012 -0.04548 -0.06931 -0.11457 1.35695 D29 1.65252 -0.00043 -0.04497 -0.07351 -0.11860 1.53392 D30 -2.50144 -0.00093 -0.04663 -0.07344 -0.12038 -2.62182 D31 -0.51480 -0.00032 -0.04895 -0.07586 -0.12488 -0.63968 D32 0.50202 -0.00099 0.03866 0.05427 0.09266 0.59468 D33 -2.70393 -0.00033 0.03882 0.05850 0.09714 -2.60678 D34 -1.64445 0.00003 0.04160 0.05617 0.09781 -1.54664 D35 1.43278 0.00069 0.04176 0.06039 0.10229 1.53508 D36 2.66728 -0.00159 0.04166 0.05621 0.09758 2.76486 D37 -0.53867 -0.00093 0.04182 0.06044 0.10206 -0.43661 Item Value Threshold Converged? Maximum Force 0.004306 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.224433 0.001800 NO RMS Displacement 0.052936 0.001200 NO Predicted change in Energy=-1.595703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340699 0.324259 -0.227571 2 6 0 0.073762 0.030353 0.165644 3 6 0 1.049027 1.236739 0.135068 4 6 0 0.455426 2.640289 -0.069491 5 6 0 -1.060204 2.754518 0.128015 6 6 0 -1.832945 1.560708 -0.328279 7 1 0 -1.951933 -0.556040 -0.424693 8 1 0 0.477080 -0.733302 -0.534670 9 1 0 1.778923 1.055586 -0.678724 10 1 0 0.955874 3.334269 0.625969 11 1 0 -1.286533 2.926396 1.201248 12 1 0 -2.838074 1.753703 -0.691607 13 1 0 -1.438252 3.671766 -0.373870 14 1 0 0.707513 3.003253 -1.084495 15 1 0 1.616683 1.230016 1.083579 16 1 0 0.076217 -0.433707 1.169018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497231 0.000000 3 C 2.583586 1.551594 0.000000 4 C 2.935141 2.648155 1.537582 0.000000 5 C 2.472100 2.950995 2.598568 1.532707 0.000000 6 C 1.334636 2.494289 2.936904 2.543444 1.493491 7 H 1.089674 2.189930 3.540218 4.017221 3.472818 8 H 2.125339 1.111878 2.157947 3.405580 3.868757 9 H 3.235803 2.161396 1.108071 2.152694 3.405560 10 H 3.881101 3.450490 2.156222 1.102598 2.156070 11 H 2.969103 3.363026 3.073519 2.175099 1.110223 12 H 2.121502 3.490502 4.007517 3.467017 2.198689 13 H 3.352122 3.979592 3.517802 2.177753 1.111824 14 H 3.479440 3.286735 2.173600 1.107034 2.157979 15 H 3.359408 2.159260 1.105420 2.160314 3.225357 16 H 2.128996 1.105494 2.192214 3.335739 3.541175 6 7 8 9 10 6 C 0.000000 7 H 2.122281 0.000000 8 H 3.262100 2.437954 0.000000 9 H 3.663816 4.071996 2.217130 0.000000 10 H 3.440003 4.969279 4.256931 2.751731 0.000000 11 H 2.122055 3.900487 4.417820 4.053546 2.350680 12 H 1.086066 2.488253 4.147297 4.669496 4.316045 13 H 2.148121 4.259201 4.806140 4.157830 2.616376 14 H 3.017735 4.491832 3.783815 2.259641 1.759814 15 H 3.742009 4.266134 2.787839 1.778330 2.252544 16 H 3.140778 2.582300 1.775669 2.920847 3.907216 11 12 13 14 15 11 H 0.000000 12 H 2.713925 0.000000 13 H 1.749169 2.395709 0.000000 14 H 3.034262 3.779805 2.357160 0.000000 15 H 3.364552 4.823940 4.173599 2.944742 0.000000 16 H 3.626074 4.091428 4.639938 4.158071 2.268989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816815 1.240004 -0.076418 2 6 0 -1.492683 -0.079354 0.133816 3 6 0 -0.594017 -1.333541 -0.030070 4 6 0 0.922880 -1.122291 -0.166278 5 6 0 1.436397 0.268228 0.223529 6 6 0 0.508953 1.386845 -0.121515 7 1 0 -1.493463 2.086899 -0.187341 8 1 0 -2.316709 -0.169104 -0.607264 9 1 0 -0.942364 -1.878759 -0.929632 10 1 0 1.435997 -1.875452 0.454352 11 1 0 1.632521 0.302869 1.315742 12 1 0 0.976345 2.339227 -0.354009 13 1 0 2.435482 0.443065 -0.231897 14 1 0 1.232914 -1.333956 -1.207720 15 1 0 -0.780606 -1.992448 0.837673 16 1 0 -1.968404 -0.081694 1.131714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849482 4.5241766 2.4608678 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7560829148 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.001966 0.000505 -0.013528 Ang= -1.57 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(RPM6) = 0.872299546074E-03 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443895 -0.001066259 -0.000878796 2 6 0.002054014 0.005729157 -0.004240588 3 6 -0.004413696 -0.004466104 0.001269264 4 6 -0.002365076 -0.002696923 -0.001811415 5 6 -0.002144813 0.005691221 -0.000842498 6 6 -0.000184170 -0.001393118 0.002973554 7 1 0.000963130 0.000360502 -0.002629965 8 1 -0.000729830 -0.001549201 0.001500611 9 1 0.000989817 0.000171528 0.001230911 10 1 0.001379760 0.002459624 0.001098984 11 1 0.000271191 -0.001707822 0.001826896 12 1 -0.000963977 0.000356237 0.000807355 13 1 0.001826530 -0.000959503 -0.000878620 14 1 -0.000045258 -0.001337411 -0.000969469 15 1 0.001303145 -0.000023431 0.000045909 16 1 0.000615336 0.000431504 0.001497867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729157 RMS 0.002091005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004949582 RMS 0.000972863 Search for a local minimum. Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -5.72D-04 DEPred=-1.60D-04 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D+00 1.3946D+00 Trust test= 3.59D+00 RLast= 4.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.01172 0.02174 0.02191 0.02207 Eigenvalues --- 0.03221 0.03753 0.04220 0.04685 0.05026 Eigenvalues --- 0.06384 0.07304 0.07869 0.09427 0.10041 Eigenvalues --- 0.10370 0.10464 0.11008 0.12118 0.13449 Eigenvalues --- 0.13932 0.15989 0.16040 0.20498 0.21028 Eigenvalues --- 0.21692 0.27199 0.31912 0.32415 0.33736 Eigenvalues --- 0.33824 0.33927 0.34050 0.34764 0.36814 Eigenvalues --- 0.40667 0.42367 0.43801 0.46075 0.47876 Eigenvalues --- 0.49209 0.57986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.52854591D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.77291 0.00000 0.00000 0.00229 0.22480 Iteration 1 RMS(Cart)= 0.13684580 RMS(Int)= 0.36373254 Iteration 2 RMS(Cart)= 0.13724859 RMS(Int)= 0.25976624 Iteration 3 RMS(Cart)= 0.12901417 RMS(Int)= 0.16544272 Iteration 4 RMS(Cart)= 0.10885571 RMS(Int)= 0.08729083 Iteration 5 RMS(Cart)= 0.07175581 RMS(Int)= 0.04618735 Iteration 6 RMS(Cart)= 0.00919301 RMS(Int)= 0.04480919 Iteration 7 RMS(Cart)= 0.00034706 RMS(Int)= 0.04480823 Iteration 8 RMS(Cart)= 0.00001889 RMS(Int)= 0.04480822 Iteration 9 RMS(Cart)= 0.00000122 RMS(Int)= 0.04480822 Iteration 10 RMS(Cart)= 0.00000011 RMS(Int)= 0.04480822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82936 -0.00084 -0.00167 0.01541 0.03778 2.86714 R2 2.52210 0.00046 -0.00080 0.01074 0.03020 2.55229 R3 2.05919 -0.00036 0.00025 -0.01354 -0.01329 2.04590 R4 2.93209 -0.00495 -0.00754 0.05256 0.06725 2.99933 R5 2.10115 -0.00015 -0.00029 -0.00839 -0.00868 2.09247 R6 2.08908 0.00118 0.00357 -0.02210 -0.01854 2.07055 R7 2.90561 0.00064 -0.00094 0.01935 0.00250 2.90811 R8 2.09395 -0.00028 0.00105 -0.01751 -0.01647 2.07748 R9 2.08894 0.00071 0.00141 -0.01148 -0.01007 2.07887 R10 2.89640 -0.00010 0.00106 -0.01563 -0.05628 2.84012 R11 2.08361 0.00287 0.00258 -0.00362 -0.00105 2.08256 R12 2.09199 0.00044 0.00213 -0.03556 -0.03342 2.05857 R13 2.82229 0.00055 0.00051 0.00201 -0.00550 2.81678 R14 2.09802 0.00145 0.00084 -0.00622 -0.00538 2.09264 R15 2.10104 -0.00102 0.00019 -0.01170 -0.01151 2.08953 R16 2.05237 0.00069 0.00159 -0.01319 -0.01160 2.04077 A1 2.15329 0.00015 0.00299 -0.06006 -0.12602 2.02727 A2 2.00298 -0.00008 -0.00111 0.02631 0.05945 2.06243 A3 2.12691 -0.00007 -0.00193 0.03362 0.06645 2.19336 A4 2.02195 0.00075 0.00270 -0.03763 -0.07193 1.95002 A5 1.88819 -0.00033 0.00188 0.01968 0.03718 1.92537 A6 1.89955 0.00009 -0.00462 0.01944 0.03022 1.92977 A7 1.86878 0.00052 0.00714 -0.02867 0.00657 1.87535 A8 1.85725 -0.00042 -0.00517 0.03102 0.01356 1.87081 A9 2.05975 -0.00035 0.00228 -0.08109 -0.17573 1.88402 A10 1.87695 -0.00013 0.00266 -0.01471 0.04728 1.92423 A11 1.87668 0.00066 0.00348 -0.00649 0.03645 1.91313 A12 1.88161 0.00031 0.00028 0.00517 0.00793 1.88954 A13 1.86598 -0.00071 -0.00706 0.05442 0.01126 1.87725 A14 2.01822 0.00115 0.01127 -0.18671 -0.33663 1.68160 A15 1.89167 -0.00005 -0.00053 0.01618 0.08054 1.97221 A16 1.91066 -0.00100 -0.00390 0.04335 0.07120 1.98186 A17 1.89720 -0.00091 -0.00283 0.04827 0.12818 2.02538 A18 1.89535 0.00047 -0.00292 0.04806 0.04250 1.93785 A19 1.84273 0.00027 -0.00242 0.05134 0.02244 1.86517 A20 1.99621 -0.00179 0.00681 -0.17842 -0.32045 1.67576 A21 1.91526 -0.00026 -0.00072 0.00195 0.00268 1.91795 A22 1.91724 -0.00001 -0.00514 0.06244 0.14946 2.06669 A23 1.88979 0.00052 -0.00145 0.07826 0.09666 1.98645 A24 1.92368 0.00086 -0.00753 0.08828 0.14714 2.07082 A25 1.81247 0.00095 0.00829 -0.03897 -0.05644 1.75604 A26 2.12545 0.00008 0.00860 -0.12343 -0.21085 1.91461 A27 2.13082 0.00033 -0.00243 0.04520 0.08326 2.21408 A28 2.02529 -0.00038 -0.00584 0.08383 0.12445 2.14975 A29 3.92151 0.00085 -0.00192 -0.01820 -0.04171 3.87979 A30 3.93643 0.00032 0.00576 -0.08758 -0.13928 3.79715 A31 4.10853 0.00030 0.00528 0.01005 0.04272 4.15124 A32 4.13516 -0.00050 -0.00085 -0.00996 -0.01110 4.12405 D1 -0.24094 -0.00074 0.01360 -0.53270 -0.47193 -0.71287 D2 -2.33827 -0.00166 0.00085 -0.48551 -0.45950 -2.79777 D3 1.93372 -0.00104 0.00831 -0.54274 -0.51464 1.41908 D4 2.90540 -0.00082 0.01751 -0.50328 -0.46073 2.44468 D5 0.80807 -0.00174 0.00476 -0.45609 -0.44830 0.35978 D6 -1.20312 -0.00112 0.01222 -0.51333 -0.50344 -1.70656 D7 -0.15074 0.00099 0.03696 0.07344 0.12018 -0.03057 D8 3.05435 0.00030 0.02671 -0.03932 -0.04601 3.00834 D9 2.98577 0.00108 0.03279 0.04194 0.10795 3.09371 D10 -0.09233 0.00039 0.02255 -0.07082 -0.05824 -0.15057 D11 0.16549 -0.00037 -0.01311 0.09451 0.05779 0.22328 D12 -1.96566 -0.00043 -0.01740 0.15709 0.12819 -1.83748 D13 2.31352 0.00012 -0.01226 0.10447 0.06889 2.38241 D14 2.27331 0.00007 -0.00318 0.07408 0.06416 2.33746 D15 0.14215 0.00002 -0.00747 0.13666 0.13456 0.27671 D16 -1.86185 0.00057 -0.00233 0.08404 0.07526 -1.78659 D17 0.25909 0.00126 -0.03329 0.71832 0.59528 0.85437 D18 2.39353 0.00082 -0.02936 0.66408 0.58691 2.98043 D19 -1.88792 0.00059 -0.03449 0.75659 0.71322 -1.17469 D20 2.38787 0.00110 -0.02780 0.64530 0.54938 2.93725 D21 -1.76087 0.00066 -0.02387 0.59106 0.54100 -1.21987 D22 0.24087 0.00043 -0.02900 0.68357 0.66732 0.90819 D23 -0.62114 -0.00021 0.07973 -1.16665 -1.02627 -1.64741 D24 1.50631 -0.00099 0.08215 -1.18878 -1.09374 0.41256 D25 -2.79474 0.00000 0.08882 -1.20005 -1.07338 2.41507 D26 -2.75264 -0.00024 0.07460 -1.09460 -0.97989 2.55066 D27 -0.62519 -0.00102 0.07702 -1.11673 -1.04736 -1.67255 D28 1.35695 -0.00003 0.08369 -1.12800 -1.02700 0.32995 D29 1.53392 -0.00033 0.08034 -1.20553 -1.11725 0.41667 D30 -2.62182 -0.00111 0.08276 -1.22766 -1.18472 2.47664 D31 -0.63968 -0.00012 0.08943 -1.23893 -1.16436 -1.80404 D32 0.59468 -0.00124 -0.08521 0.81018 0.63013 1.22481 D33 -2.60678 -0.00057 -0.07553 0.91573 0.78815 -1.81863 D34 -1.54664 -0.00007 -0.08789 0.87083 0.76673 -0.77991 D35 1.53508 0.00060 -0.07820 0.97638 0.92475 2.45983 D36 2.76486 -0.00192 -0.09304 0.82923 0.67771 -2.84062 D37 -0.43661 -0.00125 -0.08336 0.93478 0.83573 0.39912 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 2.219550 0.001800 NO RMS Displacement 0.543492 0.001200 NO Predicted change in Energy=-1.001528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265021 0.438953 -0.516130 2 6 0 -0.041018 0.170051 0.339131 3 6 0 1.005718 1.360366 0.257699 4 6 0 0.309440 2.559233 -0.410243 5 6 0 -0.927591 2.529366 0.442777 6 6 0 -1.742124 1.702268 -0.492246 7 1 0 -1.688824 -0.385464 -1.075453 8 1 0 0.473396 -0.748530 -0.003895 9 1 0 1.864321 1.070138 -0.364520 10 1 0 0.906617 3.484318 -0.364409 11 1 0 -0.708639 2.029984 1.406603 12 1 0 -2.524268 2.111185 -1.114569 13 1 0 -1.343205 3.489485 0.800665 14 1 0 0.065460 2.392153 -1.458687 15 1 0 1.386885 1.586475 1.264570 16 1 0 -0.329283 0.008824 1.383849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517223 0.000000 3 C 2.569839 1.587179 0.000000 4 C 2.643054 2.528354 1.538906 0.000000 5 C 2.324476 2.522522 2.266826 1.502925 0.000000 6 C 1.350616 2.435700 2.868789 2.224867 1.490578 7 H 1.082642 2.241632 3.476460 3.620333 3.373534 8 H 2.166702 1.107285 2.190717 3.336660 3.592615 9 H 3.195961 2.221621 1.099357 2.153404 3.252053 10 H 3.743432 3.518145 2.215403 1.102044 2.219865 11 H 2.556921 2.246011 2.169652 2.148841 1.107376 12 H 2.177198 3.470990 3.861042 2.954103 2.269268 13 H 3.323524 3.595461 3.216427 2.250090 1.105734 14 H 2.544325 2.860284 2.212386 1.089347 2.149546 15 H 3.394158 2.213956 1.100092 2.216336 2.630815 16 H 2.161143 1.095685 2.208418 3.182974 2.756214 6 7 8 9 10 6 C 0.000000 7 H 2.168316 0.000000 8 H 3.339675 2.440339 0.000000 9 H 3.663652 3.905003 2.317818 0.000000 10 H 3.194976 4.713503 4.270206 2.597203 0.000000 11 H 2.186576 3.599410 3.332694 3.267767 2.803679 12 H 1.079930 2.633011 4.289237 4.572315 3.770836 13 H 2.241629 4.319085 4.680612 4.183195 2.533598 14 H 2.162709 3.307498 3.485216 2.486126 1.760060 15 H 3.590335 4.338691 2.809931 1.774397 2.546770 16 H 2.895445 2.837601 1.773052 2.999180 4.082023 11 12 13 14 15 11 H 0.000000 12 H 3.107959 0.000000 13 H 1.702932 2.638701 0.000000 14 H 2.990030 2.627556 2.879782 0.000000 15 H 2.146647 4.607899 3.360066 3.132317 0.000000 16 H 2.056579 3.934459 3.671939 3.730428 2.334190 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 1.075995 0.915098 -0.251373 2 6 0 -0.284978 1.341814 0.265958 3 6 0 -1.403192 0.264939 -0.064304 4 6 0 -0.699192 -1.024023 -0.523861 5 6 0 0.282138 -1.091587 0.612453 6 6 0 1.389819 -0.389312 -0.095838 7 1 0 1.713907 1.669436 -0.694270 8 1 0 -0.593300 2.295623 -0.204431 9 1 0 -2.042521 0.619758 -0.885248 10 1 0 -1.387245 -1.879442 -0.620531 11 1 0 -0.113334 -0.536573 1.485288 12 1 0 2.252206 -0.900436 -0.497445 13 1 0 0.487111 -2.075823 1.072793 14 1 0 -0.185081 -0.922433 -1.478872 15 1 0 -2.045474 0.117441 0.816561 16 1 0 -0.249808 1.510872 1.347951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9829200 4.7125551 2.9820070 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.3788304438 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760399 -0.018605 0.043025 0.647762 Ang= -81.00 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(RPM6) = 0.427671653329E-01 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006775075 -0.003278562 0.002922036 2 6 0.016774669 -0.006745811 -0.016641502 3 6 0.009575531 -0.022063758 -0.020669860 4 6 0.038618779 0.013442667 0.019589613 5 6 -0.036546034 0.043686429 0.007096923 6 6 -0.019349754 -0.027491516 0.009047886 7 1 0.002502894 0.002329462 -0.000510681 8 1 -0.002044124 -0.000120728 0.001306521 9 1 0.002681722 -0.004512485 0.001485327 10 1 -0.000853255 -0.000781015 0.001627335 11 1 -0.010808100 0.003910040 0.010426646 12 1 -0.000372100 -0.000564025 0.005073085 13 1 -0.000888552 -0.000131397 -0.010579461 14 1 0.008694785 0.002120022 -0.012432669 15 1 0.000403221 0.001671420 -0.001283095 16 1 -0.001614607 -0.001470743 0.003541898 ------------------------------------------------------------------- Cartesian Forces: Max 0.043686429 RMS 0.013635969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048076842 RMS 0.010196161 Search for a local minimum. Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 DE= 4.19D-02 DEPred=-1.00D-02 R=-4.18D+00 Trust test=-4.18D+00 RLast= 4.28D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65595. Iteration 1 RMS(Cart)= 0.17416284 RMS(Int)= 0.19352700 Iteration 2 RMS(Cart)= 0.12554287 RMS(Int)= 0.09674550 Iteration 3 RMS(Cart)= 0.07943541 RMS(Int)= 0.02347463 Iteration 4 RMS(Cart)= 0.01788748 RMS(Int)= 0.01039040 Iteration 5 RMS(Cart)= 0.00039090 RMS(Int)= 0.01038323 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.01038323 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.01038323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86714 0.00951 -0.02478 0.00000 -0.03016 2.83697 R2 2.55229 0.01023 -0.01981 0.00000 -0.02331 2.52898 R3 2.04590 -0.00249 0.00872 0.00000 0.00872 2.05461 R4 2.99933 0.00836 -0.04411 0.00000 -0.04847 2.95086 R5 2.09247 -0.00125 0.00569 0.00000 0.00569 2.09816 R6 2.07055 0.00402 0.01216 0.00000 0.01216 2.08270 R7 2.90811 0.01729 -0.00164 0.00000 0.00114 2.90925 R8 2.07748 0.00245 0.01080 0.00000 0.01080 2.08829 R9 2.07887 -0.00069 0.00660 0.00000 0.00660 2.08548 R10 2.84012 0.04808 0.03692 0.00000 0.04578 2.88589 R11 2.08256 -0.00105 0.00069 0.00000 0.00069 2.08325 R12 2.05857 0.00969 0.02192 0.00000 0.02192 2.08049 R13 2.81678 0.01819 0.00361 0.00000 0.00479 2.82158 R14 2.09264 0.00517 0.00353 0.00000 0.00353 2.09617 R15 2.08953 -0.00320 0.00755 0.00000 0.00755 2.09708 R16 2.04077 -0.00287 0.00761 0.00000 0.00761 2.04838 A1 2.02727 0.01178 0.08266 0.00000 0.10065 2.12793 A2 2.06243 -0.00595 -0.03900 0.00000 -0.04797 2.01445 A3 2.19336 -0.00570 -0.04359 0.00000 -0.05261 2.14075 A4 1.95002 0.00863 0.04718 0.00000 0.05840 2.00842 A5 1.92537 -0.00026 -0.02439 0.00000 -0.02902 1.89634 A6 1.92977 -0.00492 -0.01982 0.00000 -0.02461 1.90516 A7 1.87535 0.00032 -0.00431 0.00000 -0.00948 1.86588 A8 1.87081 -0.00041 -0.00890 0.00000 -0.00535 1.86546 A9 1.88402 0.00165 0.11527 0.00000 0.13776 2.02178 A10 1.92423 0.00256 -0.03101 0.00000 -0.04234 1.88189 A11 1.91313 0.00028 -0.02391 0.00000 -0.03345 1.87968 A12 1.88954 0.00040 -0.00520 0.00000 -0.00717 1.88237 A13 1.87725 -0.00362 -0.00739 0.00000 0.00038 1.87762 A14 1.68160 0.02035 0.22081 0.00000 0.26387 1.94547 A15 1.97221 0.00502 -0.05283 0.00000 -0.06639 1.90582 A16 1.98186 -0.02039 -0.04671 0.00000 -0.05888 1.92299 A17 2.02538 -0.00339 -0.08408 0.00000 -0.10307 1.92231 A18 1.93785 -0.00231 -0.02788 0.00000 -0.03142 1.90643 A19 1.86517 0.00056 -0.01472 0.00000 -0.00629 1.85888 A20 1.67576 0.00804 0.21020 0.00000 0.25218 1.92794 A21 1.91795 -0.00458 -0.00176 0.00000 -0.00725 1.91069 A22 2.06669 0.00459 -0.09803 0.00000 -0.11934 1.94736 A23 1.98645 -0.01407 -0.06340 0.00000 -0.07376 1.91269 A24 2.07082 0.00368 -0.09652 0.00000 -0.11114 1.95968 A25 1.75604 0.00044 0.03702 0.00000 0.04508 1.80111 A26 1.91461 0.00788 0.13830 0.00000 0.16132 2.07593 A27 2.21408 -0.00442 -0.05461 0.00000 -0.06486 2.14922 A28 2.14975 -0.00419 -0.08163 0.00000 -0.09179 2.05796 A29 3.87979 0.00371 0.02736 0.00000 0.03378 3.91358 A30 3.79715 0.00193 0.09136 0.00000 0.10430 3.90146 A31 4.15124 0.00210 -0.02802 0.00000 -0.03217 4.11907 A32 4.12405 0.00017 0.00728 0.00000 0.00753 4.13158 D1 -0.71287 0.00788 0.30956 0.00000 0.30354 -0.40933 D2 -2.79777 0.00204 0.30140 0.00000 0.29772 -2.50005 D3 1.41908 0.00578 0.33758 0.00000 0.33571 1.75478 D4 2.44468 -0.00004 0.30221 0.00000 0.29876 2.74343 D5 0.35978 -0.00588 0.29406 0.00000 0.29294 0.65272 D6 -1.70656 -0.00214 0.33023 0.00000 0.33093 -1.37564 D7 -0.03057 -0.00632 -0.07883 0.00000 -0.08138 -0.11194 D8 3.00834 -0.01427 0.03018 0.00000 0.03459 3.04293 D9 3.09371 0.00229 -0.07081 0.00000 -0.07605 3.01766 D10 -0.15057 -0.00566 0.03820 0.00000 0.03992 -0.11065 D11 0.22328 -0.00441 -0.03790 0.00000 -0.03294 0.19034 D12 -1.83748 -0.00730 -0.08408 0.00000 -0.08224 -1.91971 D13 2.38241 -0.00458 -0.04519 0.00000 -0.04047 2.34194 D14 2.33746 0.00073 -0.04208 0.00000 -0.03967 2.29779 D15 0.27671 -0.00217 -0.08826 0.00000 -0.08896 0.18775 D16 -1.78659 0.00055 -0.04937 0.00000 -0.04719 -1.83378 D17 0.85437 -0.01042 -0.39047 0.00000 -0.37636 0.47801 D18 2.98043 -0.00078 -0.38498 0.00000 -0.37459 2.60585 D19 -1.17469 -0.01187 -0.46783 0.00000 -0.46681 -1.64150 D20 2.93725 -0.00623 -0.36036 0.00000 -0.34945 2.58780 D21 -1.21987 0.00341 -0.35487 0.00000 -0.34768 -1.56755 D22 0.90819 -0.00768 -0.43773 0.00000 -0.43990 0.46829 D23 -1.64741 0.02836 0.67318 0.00000 0.67302 -0.97439 D24 0.41256 0.01508 0.71744 0.00000 0.72080 1.13336 D25 2.41507 0.01513 0.70408 0.00000 0.70084 3.11591 D26 2.55066 0.01108 0.64275 0.00000 0.63986 -3.09266 D27 -1.67255 -0.00221 0.68701 0.00000 0.68764 -0.98491 D28 0.32995 -0.00216 0.67366 0.00000 0.66768 0.99763 D29 0.41667 0.01481 0.73285 0.00000 0.73804 1.15472 D30 2.47664 0.00153 0.77711 0.00000 0.78582 -3.02072 D31 -1.80404 0.00158 0.76376 0.00000 0.76586 -1.03817 D32 1.22481 -0.02344 -0.41333 0.00000 -0.39978 0.82504 D33 -1.81863 -0.01580 -0.51699 0.00000 -0.51051 -2.32914 D34 -0.77991 -0.01801 -0.50293 0.00000 -0.50160 -1.28152 D35 2.45983 -0.01036 -0.60659 0.00000 -0.61234 1.84749 D36 -2.84062 -0.00950 -0.44454 0.00000 -0.43161 3.01096 D37 0.39912 -0.00186 -0.54819 0.00000 -0.54234 -0.14322 Item Value Threshold Converged? Maximum Force 0.048077 0.000450 NO RMS Force 0.010196 0.000300 NO Maximum Displacement 1.537155 0.001800 NO RMS Displacement 0.375437 0.001200 NO Predicted change in Energy=-4.201220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321705 0.349284 -0.326862 2 6 0 0.042066 0.063127 0.231734 3 6 0 1.041652 1.261842 0.183920 4 6 0 0.433144 2.628915 -0.177901 5 6 0 -1.038130 2.709617 0.223373 6 6 0 -1.810618 1.593036 -0.397836 7 1 0 -1.883040 -0.521461 -0.656752 8 1 0 0.499443 -0.762235 -0.353370 9 1 0 1.816581 1.026300 -0.567872 10 1 0 1.007490 3.425369 0.323188 11 1 0 -1.123937 2.651852 1.327783 12 1 0 -2.752871 1.832942 -0.876963 13 1 0 -1.471589 3.703524 -0.012762 14 1 0 0.524422 2.810861 -1.259868 15 1 0 1.538945 1.323405 1.167187 16 1 0 -0.059989 -0.297571 1.268145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501262 0.000000 3 C 2.584399 1.561530 0.000000 4 C 2.880695 2.627549 1.539509 0.000000 5 C 2.440153 2.858462 2.534385 1.527148 0.000000 6 C 1.338280 2.483832 2.929774 2.481106 1.493114 7 H 1.087254 2.199360 3.527142 3.939402 3.453746 8 H 2.133719 1.110298 2.163229 3.396335 3.840641 9 H 3.219515 2.171630 1.105073 2.152754 3.407199 10 H 3.912802 3.499297 2.168274 1.102407 2.169523 11 H 2.842320 3.043417 2.816084 2.166128 1.109243 12 H 2.133563 3.489001 3.981210 3.357522 2.218025 13 H 3.372247 3.950117 3.509541 2.193185 1.109729 14 H 3.215283 3.163477 2.179796 1.100949 2.156809 15 H 3.371114 2.168875 1.103587 2.176331 3.074685 16 H 2.134103 1.102119 2.195661 3.301296 3.330388 6 7 8 9 10 6 C 0.000000 7 H 2.131521 0.000000 8 H 3.299343 2.413760 0.000000 9 H 3.675143 4.011318 2.231530 0.000000 10 H 3.437885 4.989281 4.272221 2.684054 0.000000 11 H 2.137845 3.818971 4.137346 3.857794 2.480024 12 H 1.083955 2.519586 4.193643 4.650387 4.256349 13 H 2.171953 4.293544 4.893259 4.276416 2.517154 14 H 2.771030 4.154997 3.686378 2.309370 1.765514 15 H 3.706963 4.294214 2.782544 1.782072 2.326593 16 H 3.068320 2.660615 1.777130 2.940257 3.986570 11 12 13 14 15 11 H 0.000000 12 H 2.860935 0.000000 13 H 1.738947 2.426439 0.000000 14 H 3.072183 3.441452 2.517177 0.000000 15 H 2.980185 4.780990 4.015042 3.021982 0.000000 16 H 3.136022 4.048727 4.431941 4.049041 2.279111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795338 1.236331 -0.139617 2 6 0 -1.463139 -0.066452 0.192926 3 6 0 -0.580340 -1.336425 -0.022045 4 6 0 0.913787 -1.077810 -0.288105 5 6 0 1.375526 0.232946 0.345060 6 6 0 0.536272 1.369766 -0.137310 7 1 0 -1.467055 2.059670 -0.369900 8 1 0 -2.358087 -0.182033 -0.453967 9 1 0 -0.987912 -1.889104 -0.887850 10 1 0 1.503804 -1.919924 0.109421 11 1 0 1.299898 0.157128 1.449122 12 1 0 1.041902 2.272899 -0.459254 13 1 0 2.458316 0.408260 0.176748 14 1 0 1.106453 -1.044799 -1.371562 15 1 0 -0.694963 -1.979212 0.867668 16 1 0 -1.822962 -0.033016 1.234116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184322 4.5906907 2.5596673 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4122592711 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 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008041 0.001460 0.002468 Ang= -0.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762158 0.013752 -0.039086 -0.646064 Ang= 80.69 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(RPM6) = -0.317572531685E-03 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743022 0.000410384 -0.000253385 2 6 0.004788908 0.006604942 -0.006877319 3 6 -0.006564142 -0.006148018 -0.000649751 4 6 0.001847691 -0.004107926 0.002981093 5 6 -0.004895600 0.010677015 0.002216561 6 6 -0.001159169 -0.005126015 0.001909060 7 1 0.001107164 0.000559842 -0.002321363 8 1 -0.001003101 -0.001539480 0.001858754 9 1 0.001964329 -0.000351847 0.001286652 10 1 0.000985738 0.001876112 0.000091049 11 1 -0.000467850 -0.002033223 0.002031939 12 1 -0.000809907 0.000274052 0.001828443 13 1 0.001649814 -0.001712757 -0.003194387 14 1 0.000715368 -0.000114596 -0.003002030 15 1 0.001030689 0.000762877 -0.000206921 16 1 0.000067046 -0.000031362 0.002301606 ------------------------------------------------------------------- Cartesian Forces: Max 0.010677015 RMS 0.003122858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005983925 RMS 0.001340601 Search for a local minimum. Step number 21 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.01146 0.02181 0.02203 0.02239 Eigenvalues --- 0.03259 0.03861 0.04286 0.04878 0.05847 Eigenvalues --- 0.06394 0.07237 0.07842 0.09033 0.09651 Eigenvalues --- 0.10012 0.10248 0.10810 0.11951 0.13212 Eigenvalues --- 0.13552 0.16014 0.16046 0.19682 0.20240 Eigenvalues --- 0.21392 0.27139 0.31798 0.32415 0.33717 Eigenvalues --- 0.33826 0.33934 0.34070 0.34770 0.36580 Eigenvalues --- 0.40597 0.41888 0.43443 0.45325 0.48160 Eigenvalues --- 0.49183 0.56968 RFO step: Lambda=-1.32082324D-03 EMin= 1.69620089D-03 Quartic linear search produced a step of -0.19156. Iteration 1 RMS(Cart)= 0.03267056 RMS(Int)= 0.00097640 Iteration 2 RMS(Cart)= 0.00090809 RMS(Int)= 0.00068599 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00068599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83697 -0.00031 -0.00146 -0.00285 -0.00476 2.83222 R2 2.52898 -0.00072 -0.00132 0.00026 -0.00152 2.52746 R3 2.05461 -0.00032 0.00088 -0.00218 -0.00130 2.05331 R4 2.95086 -0.00598 -0.00360 -0.01034 -0.01417 2.93669 R5 2.09816 -0.00025 0.00057 -0.00340 -0.00282 2.09534 R6 2.08270 0.00217 0.00122 0.00287 0.00409 2.08679 R7 2.90925 0.00072 -0.00070 0.00303 0.00268 2.91193 R8 2.08829 0.00058 0.00109 -0.00158 -0.00049 2.08779 R9 2.08548 0.00032 0.00066 0.00072 0.00138 2.08686 R10 2.88589 0.00404 0.00201 0.00584 0.00863 2.89452 R11 2.08325 0.00191 0.00007 0.00425 0.00432 2.08757 R12 2.08049 0.00299 0.00220 -0.00174 0.00046 2.08095 R13 2.82158 0.00253 0.00014 0.00534 0.00543 2.82701 R14 2.09617 0.00217 0.00035 0.00167 0.00202 2.09819 R15 2.09708 -0.00150 0.00076 -0.00475 -0.00399 2.09309 R16 2.04838 -0.00004 0.00076 0.00083 0.00159 2.04997 A1 2.12793 0.00057 0.00486 -0.00016 0.00546 2.13338 A2 2.01445 -0.00018 -0.00220 0.00004 -0.00254 2.01191 A3 2.14075 -0.00039 -0.00265 0.00005 -0.00299 2.13776 A4 2.00842 0.00126 0.00259 -0.00228 0.00111 2.00953 A5 1.89634 -0.00019 -0.00156 0.00730 0.00532 1.90166 A6 1.90516 -0.00053 -0.00107 -0.00520 -0.00661 1.89855 A7 1.86588 0.00044 0.00056 0.00962 0.00997 1.87585 A8 1.86546 -0.00059 -0.00157 -0.00421 -0.00551 1.85995 A9 2.02178 -0.00004 0.00727 -0.00742 0.00156 2.02333 A10 1.88189 -0.00033 -0.00095 -0.00076 -0.00248 1.87941 A11 1.87968 0.00108 -0.00057 0.00444 0.00313 1.88281 A12 1.88237 0.00079 -0.00015 0.00530 0.00502 1.88739 A13 1.87762 -0.00093 -0.00223 -0.00458 -0.00630 1.87132 A14 1.94547 0.00102 0.01394 -0.00032 0.01688 1.96235 A15 1.90582 0.00058 -0.00271 -0.00098 -0.00465 1.90117 A16 1.92299 -0.00144 -0.00236 -0.00671 -0.01010 1.91288 A17 1.92231 -0.00095 -0.00481 0.00097 -0.00510 1.91721 A18 1.90643 0.00081 -0.00212 0.00411 0.00161 1.90805 A19 1.85888 -0.00009 -0.00309 0.00305 0.00046 1.85933 A20 1.92794 -0.00252 0.01308 -0.00930 0.00625 1.93419 A21 1.91069 0.00011 0.00088 -0.00347 -0.00280 1.90789 A22 1.94736 0.00073 -0.00577 -0.00203 -0.00919 1.93817 A23 1.91269 -0.00020 -0.00439 0.00789 0.00287 1.91556 A24 1.95968 0.00087 -0.00690 -0.00318 -0.01089 1.94880 A25 1.80111 0.00125 0.00218 0.01170 0.01431 1.81542 A26 2.07593 0.00038 0.00949 0.00706 0.01758 2.09351 A27 2.14922 0.00042 -0.00352 -0.00191 -0.00604 2.14318 A28 2.05796 -0.00080 -0.00626 -0.00471 -0.01159 2.04638 A29 3.91358 0.00073 0.00152 -0.00748 -0.00550 3.90808 A30 3.90146 0.00104 0.00670 -0.00298 0.00468 3.90614 A31 4.11907 0.00016 -0.00202 0.01239 0.01030 4.12937 A32 4.13158 0.00006 0.00069 -0.00211 -0.00136 4.13021 D1 -0.40933 -0.00061 0.03226 -0.05416 -0.02201 -0.43134 D2 -2.50005 -0.00186 0.03099 -0.07038 -0.03956 -2.53961 D3 1.75478 -0.00076 0.03428 -0.06655 -0.03231 1.72247 D4 2.74343 -0.00088 0.03103 -0.04742 -0.01625 2.72718 D5 0.65272 -0.00213 0.02976 -0.06363 -0.03380 0.61891 D6 -1.37564 -0.00104 0.03305 -0.05981 -0.02655 -1.40219 D7 -0.11194 0.00041 -0.00743 0.07970 0.07260 -0.03935 D8 3.04293 -0.00026 0.00219 0.04016 0.04291 3.08584 D9 3.01766 0.00071 -0.00611 0.07246 0.06644 3.08410 D10 -0.11065 0.00004 0.00351 0.03292 0.03675 -0.07390 D11 0.19034 -0.00041 -0.00476 -0.01195 -0.01638 0.17395 D12 -1.91971 -0.00116 -0.00880 -0.01331 -0.02204 -1.94176 D13 2.34194 -0.00047 -0.00544 -0.00985 -0.01502 2.32692 D14 2.29779 0.00047 -0.00469 0.00288 -0.00154 2.29625 D15 0.18775 -0.00029 -0.00873 0.00152 -0.00720 0.18055 D16 -1.83378 0.00041 -0.00538 0.00498 -0.00018 -1.83396 D17 0.47801 0.00095 -0.04194 0.04528 0.00408 0.48209 D18 2.60585 0.00082 -0.04067 0.04562 0.00554 2.61139 D19 -1.64150 0.00022 -0.04720 0.04489 -0.00230 -1.64380 D20 2.58780 0.00110 -0.03830 0.04338 0.00572 2.59352 D21 -1.56755 0.00097 -0.03703 0.04372 0.00718 -1.56036 D22 0.46829 0.00037 -0.04356 0.04298 -0.00066 0.46763 D23 -0.97439 0.00120 0.06767 -0.01824 0.04933 -0.92506 D24 1.13336 -0.00057 0.07144 -0.01658 0.05506 1.18842 D25 3.11591 0.00142 0.07136 -0.00557 0.06562 -3.10166 D26 -3.09266 0.00043 0.06514 -0.01745 0.04743 -3.04523 D27 -0.98491 -0.00134 0.06891 -0.01579 0.05315 -0.93176 D28 0.99763 0.00065 0.06883 -0.00478 0.06371 1.06135 D29 1.15472 0.00061 0.07264 -0.02410 0.04887 1.20358 D30 -3.02072 -0.00116 0.07641 -0.02244 0.05459 -2.96613 D31 -1.03817 0.00083 0.07634 -0.01143 0.06515 -0.97302 D32 0.82504 -0.00231 -0.04413 -0.04800 -0.09115 0.73389 D33 -2.32914 -0.00167 -0.05319 -0.01052 -0.06305 -2.39219 D34 -1.28152 -0.00073 -0.05079 -0.04287 -0.09354 -1.37505 D35 1.84749 -0.00008 -0.05985 -0.00539 -0.06544 1.78205 D36 3.01096 -0.00263 -0.04714 -0.06016 -0.10650 2.90446 D37 -0.14322 -0.00198 -0.05620 -0.02267 -0.07840 -0.22162 Item Value Threshold Converged? Maximum Force 0.005984 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.146871 0.001800 NO RMS Displacement 0.032582 0.001200 NO Predicted change in Energy=-8.280138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314414 0.348804 -0.333123 2 6 0 0.049897 0.057742 0.214762 3 6 0 1.041357 1.254097 0.187278 4 6 0 0.433714 2.624702 -0.168627 5 6 0 -1.045481 2.725953 0.215925 6 6 0 -1.823759 1.585216 -0.359389 7 1 0 -1.864885 -0.516840 -0.691263 8 1 0 0.505371 -0.765782 -0.371581 9 1 0 1.826156 1.022557 -0.555075 10 1 0 1.009512 3.415964 0.343926 11 1 0 -1.138292 2.723381 1.322350 12 1 0 -2.788633 1.813986 -0.799242 13 1 0 -1.469137 3.703625 -0.086542 14 1 0 0.542688 2.807775 -1.249012 15 1 0 1.532064 1.310470 1.174978 16 1 0 -0.054293 -0.312845 1.249775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498745 0.000000 3 C 2.576826 1.554032 0.000000 4 C 2.874495 2.623659 1.540927 0.000000 5 C 2.454510 2.884303 2.553835 1.531714 0.000000 6 C 1.337475 2.484635 2.935537 2.492610 1.495989 7 H 1.086564 2.194861 3.514868 3.927593 3.465562 8 H 2.134338 1.108804 2.163219 3.397309 3.865556 9 H 3.219687 2.163010 1.104811 2.157570 3.426704 10 H 3.907237 3.495025 2.167769 1.104695 2.171519 11 H 2.900039 3.121566 2.863224 2.168859 1.110314 12 H 2.130105 3.488530 3.994436 3.382078 2.213781 13 H 3.367428 3.961151 3.518202 2.188985 1.107616 14 H 3.214688 3.154070 2.173825 1.101192 2.162178 15 H 3.361786 2.165217 1.104320 2.176890 3.093075 16 H 2.128673 1.104284 2.187386 3.298362 3.359404 6 7 8 9 10 6 C 0.000000 7 H 2.128490 0.000000 8 H 3.309409 2.404637 0.000000 9 H 3.698211 4.001509 2.230762 0.000000 10 H 3.445826 4.980032 4.272366 2.683936 0.000000 11 H 2.143253 3.883505 4.212516 3.899420 2.459684 12 H 1.084798 2.509525 4.205776 4.688524 4.277741 13 H 2.165147 4.281896 4.894439 4.273946 2.532144 14 H 2.808229 4.142530 3.679890 2.305612 1.767844 15 H 3.700178 4.284995 2.785097 1.778332 2.323104 16 H 3.053368 2.662233 1.774026 2.928629 3.981992 11 12 13 14 15 11 H 0.000000 12 H 2.837566 0.000000 13 H 1.747946 2.412416 0.000000 14 H 3.073226 3.505368 2.490246 0.000000 15 H 3.024704 4.776975 4.040524 3.016042 0.000000 16 H 3.224746 4.024735 4.463133 4.042102 2.270963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603565 1.335692 -0.146964 2 6 0 -1.460851 0.152563 0.186958 3 6 0 -0.781642 -1.231298 -0.009560 4 6 0 0.734180 -1.204784 -0.285305 5 6 0 1.417417 0.024152 0.322193 6 6 0 0.732321 1.281689 -0.110505 7 1 0 -1.144152 2.242499 -0.404044 8 1 0 -2.366946 0.172530 -0.451821 9 1 0 -1.277510 -1.730561 -0.861299 10 1 0 1.188569 -2.125918 0.121381 11 1 0 1.395316 -0.053262 1.429585 12 1 0 1.362205 2.116538 -0.398708 13 1 0 2.497184 0.041389 0.075980 14 1 0 0.912319 -1.220850 -1.371874 15 1 0 -0.985106 -1.839507 0.889443 16 1 0 -1.809046 0.249058 1.230457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6058768 4.5840867 2.5431586 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2959591390 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997145 0.000812 -0.003294 0.075439 Ang= 8.66 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(RPM6) = -0.146165271562E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310386 0.000850505 0.000501933 2 6 0.003489498 0.004709711 -0.004878328 3 6 -0.005415364 -0.003353536 -0.000213318 4 6 0.001361693 -0.004068825 0.003115415 5 6 -0.002437557 0.005776783 0.002264946 6 6 0.000603765 -0.002299976 -0.000144066 7 1 0.000160926 0.000063996 -0.001457607 8 1 -0.000493253 -0.001697708 0.001107991 9 1 0.002150393 0.000418685 0.000733619 10 1 0.000263871 0.001195753 -0.000455570 11 1 -0.000679680 -0.001858732 0.000957068 12 1 -0.000694794 0.000198997 0.001621740 13 1 0.001189729 -0.000765166 -0.002238001 14 1 0.000080760 0.000221991 -0.002787153 15 1 0.000816835 0.000895262 -0.000126910 16 1 -0.000086437 -0.000287742 0.001998239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005776783 RMS 0.002140961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275069 RMS 0.000835710 Search for a local minimum. Step number 22 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -1.14D-03 DEPred=-8.28D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.5227D+00 9.1415D-01 Trust test= 1.38D+00 RLast= 3.05D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00768 0.02173 0.02197 0.02276 Eigenvalues --- 0.03310 0.03745 0.03930 0.04791 0.05122 Eigenvalues --- 0.06166 0.07226 0.07555 0.08953 0.09731 Eigenvalues --- 0.10000 0.10225 0.10795 0.12000 0.13276 Eigenvalues --- 0.13688 0.15976 0.16035 0.19225 0.20442 Eigenvalues --- 0.21441 0.26974 0.30914 0.32392 0.33702 Eigenvalues --- 0.33810 0.33893 0.34100 0.34952 0.36156 Eigenvalues --- 0.39493 0.42402 0.43413 0.45220 0.47998 Eigenvalues --- 0.49248 0.56840 RFO step: Lambda=-6.03029241D-04 EMin= 2.08980151D-03 Quartic linear search produced a step of 1.06331. Iteration 1 RMS(Cart)= 0.03991534 RMS(Int)= 0.00107620 Iteration 2 RMS(Cart)= 0.00133098 RMS(Int)= 0.00052551 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00052551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83222 0.00054 -0.00506 0.00293 -0.00211 2.83011 R2 2.52746 -0.00075 -0.00162 -0.00100 -0.00294 2.52452 R3 2.05331 0.00035 -0.00139 0.00117 -0.00022 2.05309 R4 2.93669 -0.00328 -0.01507 -0.00432 -0.01926 2.91744 R5 2.09534 0.00047 -0.00300 0.00153 -0.00147 2.09386 R6 2.08679 0.00198 0.00435 0.00540 0.00975 2.09655 R7 2.91193 -0.00080 0.00285 -0.00359 -0.00057 2.91136 R8 2.08779 0.00095 -0.00053 0.00188 0.00135 2.08914 R9 2.08686 0.00030 0.00147 0.00190 0.00337 2.09023 R10 2.89452 0.00160 0.00917 -0.00081 0.00864 2.90316 R11 2.08757 0.00078 0.00460 0.00118 0.00577 2.09334 R12 2.08095 0.00278 0.00049 0.00410 0.00459 2.08554 R13 2.82701 0.00048 0.00578 -0.00136 0.00409 2.83110 R14 2.09819 0.00101 0.00215 0.00068 0.00283 2.10102 R15 2.09309 -0.00052 -0.00424 -0.00256 -0.00680 2.08629 R16 2.04997 0.00000 0.00169 -0.00016 0.00153 2.05150 A1 2.13338 0.00013 0.00580 -0.00469 -0.00053 2.13285 A2 2.01191 0.00022 -0.00270 0.00515 0.00323 2.01514 A3 2.13776 -0.00034 -0.00317 -0.00044 -0.00279 2.13497 A4 2.00953 0.00053 0.00118 -0.00277 -0.00244 2.00709 A5 1.90166 -0.00014 0.00565 0.00813 0.01345 1.91511 A6 1.89855 -0.00031 -0.00703 -0.00617 -0.01275 1.88580 A7 1.87585 0.00068 0.01060 0.01671 0.02774 1.90359 A8 1.85995 -0.00051 -0.00586 -0.00718 -0.01295 1.84701 A9 2.02333 -0.00018 0.00165 -0.01125 -0.01029 2.01305 A10 1.87941 0.00049 -0.00263 0.01378 0.01141 1.89082 A11 1.88281 0.00114 0.00333 0.00642 0.01005 1.89286 A12 1.88739 0.00014 0.00534 0.00134 0.00698 1.89437 A13 1.87132 -0.00085 -0.00670 -0.00985 -0.01674 1.85458 A14 1.96235 0.00089 0.01795 -0.00768 0.00959 1.97194 A15 1.90117 0.00028 -0.00494 0.00632 0.00170 1.90287 A16 1.91288 -0.00046 -0.01074 0.00093 -0.00978 1.90310 A17 1.91721 -0.00080 -0.00543 0.00068 -0.00444 1.91277 A18 1.90805 0.00008 0.00171 0.00210 0.00395 1.91199 A19 1.85933 -0.00005 0.00048 -0.00205 -0.00169 1.85764 A20 1.93419 -0.00133 0.00665 -0.01998 -0.01538 1.91881 A21 1.90789 0.00051 -0.00297 0.00710 0.00480 1.91270 A22 1.93817 0.00000 -0.00977 -0.00440 -0.01396 1.92421 A23 1.91556 -0.00049 0.00305 0.00019 0.00369 1.91925 A24 1.94880 0.00046 -0.01157 0.00628 -0.00492 1.94388 A25 1.81542 0.00100 0.01522 0.01317 0.02820 1.84363 A26 2.09351 0.00015 0.01870 -0.00423 0.01228 2.10579 A27 2.14318 0.00040 -0.00642 0.00405 -0.00153 2.14166 A28 2.04638 -0.00056 -0.01232 0.00035 -0.01116 2.03522 A29 3.90808 0.00023 -0.00585 -0.00894 -0.01519 3.89289 A30 3.90614 0.00095 0.00498 -0.00483 -0.00023 3.90591 A31 4.12937 0.00028 0.01095 0.01842 0.02989 4.15926 A32 4.13021 0.00027 -0.00145 0.00350 0.00224 4.13245 D1 -0.43134 -0.00010 -0.02340 -0.02990 -0.05248 -0.48382 D2 -2.53961 -0.00123 -0.04206 -0.05580 -0.09751 -2.63712 D3 1.72247 -0.00037 -0.03435 -0.04832 -0.08237 1.64011 D4 2.72718 -0.00031 -0.01728 -0.03076 -0.04725 2.67994 D5 0.61891 -0.00144 -0.03594 -0.05666 -0.09228 0.52663 D6 -1.40219 -0.00059 -0.02823 -0.04918 -0.07713 -1.47932 D7 -0.03935 -0.00015 0.07719 0.02032 0.09835 0.05901 D8 3.08584 -0.00007 0.04563 0.03282 0.07881 -3.11853 D9 3.08410 0.00009 0.07064 0.02129 0.09282 -3.10626 D10 -0.07390 0.00017 0.03907 0.03379 0.07328 -0.00062 D11 0.17395 -0.00021 -0.01742 -0.00862 -0.02596 0.14799 D12 -1.94176 -0.00064 -0.02344 -0.01335 -0.03677 -1.97853 D13 2.32692 -0.00048 -0.01597 -0.01212 -0.02820 2.29872 D14 2.29625 0.00047 -0.00164 0.01246 0.01115 2.30741 D15 0.18055 0.00003 -0.00766 0.00773 0.00035 0.18089 D16 -1.83396 0.00020 -0.00019 0.00896 0.00892 -1.82505 D17 0.48209 0.00046 0.00434 0.05139 0.05540 0.53749 D18 2.61139 0.00025 0.00589 0.05160 0.05736 2.66875 D19 -1.64380 0.00009 -0.00244 0.05324 0.05086 -1.59294 D20 2.59352 0.00109 0.00608 0.06275 0.06857 2.66210 D21 -1.56036 0.00087 0.00764 0.06296 0.07053 -1.48983 D22 0.46763 0.00071 -0.00070 0.06460 0.06404 0.53167 D23 -0.92506 0.00026 0.05246 -0.05885 -0.00604 -0.93109 D24 1.18842 -0.00086 0.05854 -0.06672 -0.00813 1.18029 D25 -3.10166 0.00064 0.06977 -0.04916 0.02087 -3.08080 D26 -3.04523 -0.00014 0.05043 -0.06221 -0.01156 -3.05679 D27 -0.93176 -0.00127 0.05652 -0.07008 -0.01365 -0.94541 D28 1.06135 0.00024 0.06775 -0.05251 0.01535 1.07669 D29 1.20358 0.00033 0.05196 -0.06134 -0.00925 1.19433 D30 -2.96613 -0.00080 0.05805 -0.06921 -0.01134 -2.97747 D31 -0.97302 0.00071 0.06927 -0.05165 0.01766 -0.95537 D32 0.73389 -0.00088 -0.09692 0.02033 -0.07658 0.65730 D33 -2.39219 -0.00097 -0.06705 0.00847 -0.05827 -2.45046 D34 -1.37505 -0.00034 -0.09946 0.02423 -0.07509 -1.45014 D35 1.78205 -0.00042 -0.06958 0.01237 -0.05677 1.72528 D36 2.90446 -0.00154 -0.11324 0.00439 -0.10904 2.79542 D37 -0.22162 -0.00162 -0.08336 -0.00746 -0.09073 -0.31235 Item Value Threshold Converged? Maximum Force 0.003275 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.181836 0.001800 NO RMS Displacement 0.039902 0.001200 NO Predicted change in Energy=-6.953338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299512 0.358213 -0.363053 2 6 0 0.057499 0.057735 0.194733 3 6 0 1.039901 1.248667 0.197926 4 6 0 0.426049 2.610774 -0.178066 5 6 0 -1.049874 2.736585 0.229366 6 6 0 -1.831729 1.582788 -0.320107 7 1 0 -1.829557 -0.491122 -0.785016 8 1 0 0.512459 -0.785301 -0.362062 9 1 0 1.859596 1.025238 -0.509442 10 1 0 1.014178 3.417011 0.302760 11 1 0 -1.130172 2.755902 1.338105 12 1 0 -2.822874 1.805405 -0.703019 13 1 0 -1.460544 3.701609 -0.115502 14 1 0 0.522586 2.760858 -1.267164 15 1 0 1.504806 1.316338 1.199298 16 1 0 -0.070947 -0.301894 1.236383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497628 0.000000 3 C 2.565240 1.543840 0.000000 4 C 2.843556 2.606303 1.540623 0.000000 5 C 2.463723 2.898916 2.565551 1.536287 0.000000 6 C 1.335920 2.481941 2.937048 2.484853 1.498154 7 H 1.086449 2.195935 3.496688 3.883028 3.472027 8 H 2.142630 1.108025 2.174582 3.402154 3.897994 9 H 3.232077 2.163211 1.105527 2.163051 3.455368 10 H 3.892649 3.494516 2.171029 1.107749 2.174552 11 H 2.944745 3.161956 2.877670 2.177535 1.111811 12 H 2.128514 3.486669 4.005332 3.388170 2.209065 13 H 3.356413 3.959611 3.516729 2.180153 1.104017 14 H 3.148040 3.108106 2.168138 1.103621 2.170903 15 H 3.350096 2.165163 1.106103 2.176330 3.079653 16 H 2.122100 1.109444 2.171777 3.275867 3.347348 6 7 8 9 10 6 C 0.000000 7 H 2.125381 0.000000 8 H 3.332390 2.398014 0.000000 9 H 3.737993 3.998142 2.261538 0.000000 10 H 3.442605 4.954149 4.284056 2.663640 0.000000 11 H 2.148964 3.942074 4.257808 3.917569 2.471284 12 H 1.085610 2.503485 4.237034 4.750964 4.281569 13 H 2.160797 4.261855 4.907738 4.282696 2.525904 14 H 2.797779 4.042328 3.659857 2.318214 1.771118 15 H 3.675875 4.280466 2.799908 1.769296 2.336092 16 H 3.012481 2.685995 1.768918 2.921674 3.984897 11 12 13 14 15 11 H 0.000000 12 H 2.816890 0.000000 13 H 1.765355 2.407635 0.000000 14 H 3.085297 3.524663 2.478738 0.000000 15 H 3.005782 4.752559 4.026353 3.022388 0.000000 16 H 3.237657 3.971787 4.448214 4.000059 2.258992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391717 1.399688 -0.169699 2 6 0 -1.420266 0.370740 0.185610 3 6 0 -0.965422 -1.094102 0.010117 4 6 0 0.530292 -1.286842 -0.304863 5 6 0 1.419196 -0.198575 0.316185 6 6 0 0.918871 1.157053 -0.079306 7 1 0 -0.783881 2.362600 -0.484942 8 1 0 -2.338767 0.538504 -0.410988 9 1 0 -1.557732 -1.546755 -0.806255 10 1 0 0.851065 -2.282024 0.060957 11 1 0 1.411419 -0.297921 1.423521 12 1 0 1.671240 1.903430 -0.314701 13 1 0 2.470403 -0.344108 0.011821 14 1 0 0.669278 -1.296915 -1.399650 15 1 0 -1.225096 -1.653712 0.928197 16 1 0 -1.713659 0.529123 1.243770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6487938 4.5543132 2.5503334 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3414871905 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997029 -0.001086 -0.003947 0.076912 Ang= -8.83 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(RPM6) = -0.221900518130E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521392 -0.000852079 0.000532823 2 6 0.001287470 0.000589582 -0.001281851 3 6 -0.001817211 0.000208130 -0.000170215 4 6 0.002611819 -0.001503314 0.003246940 5 6 0.001223706 0.000169805 0.001930929 6 6 -0.000891687 0.001335017 -0.001419637 7 1 -0.000455984 -0.000434567 0.000122343 8 1 0.000060567 -0.000187827 0.000102373 9 1 0.001299328 0.000640236 0.000083681 10 1 -0.000442435 -0.000138836 -0.001038819 11 1 -0.000581744 -0.000881585 -0.000819197 12 1 -0.000226342 0.000009748 0.000491585 13 1 -0.000262715 0.000619319 -0.000857677 14 1 -0.000850237 0.000474135 -0.001609221 15 1 0.000017017 0.000660337 -0.000108849 16 1 -0.000450160 -0.000708100 0.000794793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246940 RMS 0.001022924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578150 RMS 0.000494391 Search for a local minimum. Step number 23 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -7.57D-04 DEPred=-6.95D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.5227D+00 1.1097D+00 Trust test= 1.09D+00 RLast= 3.70D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00214 0.00734 0.02134 0.02188 0.02271 Eigenvalues --- 0.03260 0.03797 0.03900 0.04778 0.04993 Eigenvalues --- 0.06156 0.07175 0.07475 0.08997 0.09740 Eigenvalues --- 0.09965 0.10210 0.10822 0.12082 0.13166 Eigenvalues --- 0.13579 0.15960 0.16032 0.19155 0.20762 Eigenvalues --- 0.21574 0.26873 0.30684 0.32566 0.33703 Eigenvalues --- 0.33787 0.33891 0.34090 0.34974 0.36147 Eigenvalues --- 0.39578 0.42437 0.43339 0.45031 0.48109 Eigenvalues --- 0.49320 0.57139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-4.49657728D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05092 -0.05092 Iteration 1 RMS(Cart)= 0.00563877 RMS(Int)= 0.00003134 Iteration 2 RMS(Cart)= 0.00002711 RMS(Int)= 0.00001631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83011 0.00116 -0.00011 0.00235 0.00224 2.83235 R2 2.52452 0.00117 -0.00015 0.00246 0.00230 2.52683 R3 2.05309 0.00051 -0.00001 0.00101 0.00099 2.05409 R4 2.91744 0.00069 -0.00098 -0.00092 -0.00191 2.91552 R5 2.09386 0.00012 -0.00007 0.00002 -0.00005 2.09381 R6 2.09655 0.00103 0.00050 0.00331 0.00380 2.10035 R7 2.91136 -0.00141 -0.00003 -0.00298 -0.00300 2.90835 R8 2.08914 0.00078 0.00007 0.00183 0.00190 2.09104 R9 2.09023 -0.00005 0.00017 0.00117 0.00134 2.09157 R10 2.90316 0.00027 0.00044 0.00029 0.00075 2.90391 R11 2.09334 -0.00079 0.00029 -0.00143 -0.00113 2.09221 R12 2.08554 0.00158 0.00023 0.00421 0.00445 2.08999 R13 2.83110 0.00035 0.00021 0.00125 0.00146 2.83256 R14 2.10102 -0.00079 0.00014 -0.00178 -0.00164 2.09938 R15 2.08629 0.00091 -0.00035 0.00197 0.00162 2.08791 R16 2.05150 0.00004 0.00008 0.00021 0.00028 2.05179 A1 2.13285 -0.00041 -0.00003 -0.00044 -0.00052 2.13233 A2 2.01514 0.00027 0.00016 0.00040 0.00059 2.01573 A3 2.13497 0.00013 -0.00014 0.00009 -0.00003 2.13495 A4 2.00709 0.00026 -0.00012 0.00241 0.00224 2.00934 A5 1.91511 -0.00002 0.00068 0.00117 0.00182 1.91693 A6 1.88580 -0.00047 -0.00065 -0.00279 -0.00341 1.88238 A7 1.90359 0.00010 0.00141 0.00165 0.00307 1.90666 A8 1.84701 -0.00008 -0.00066 -0.00361 -0.00427 1.84274 A9 2.01305 0.00014 -0.00052 -0.00098 -0.00153 2.01152 A10 1.89082 0.00061 0.00058 0.00580 0.00639 1.89721 A11 1.89286 0.00047 0.00051 0.00225 0.00277 1.89563 A12 1.89437 -0.00032 0.00036 -0.00110 -0.00074 1.89363 A13 1.85458 -0.00024 -0.00085 -0.00342 -0.00429 1.85029 A14 1.97194 0.00011 0.00049 0.00023 0.00070 1.97263 A15 1.90287 0.00012 0.00009 0.00559 0.00567 1.90855 A16 1.90310 0.00063 -0.00050 0.00306 0.00256 1.90566 A17 1.91277 0.00000 -0.00023 0.00080 0.00056 1.91333 A18 1.91199 -0.00083 0.00020 -0.00708 -0.00687 1.90512 A19 1.85764 -0.00005 -0.00009 -0.00272 -0.00283 1.85481 A20 1.91881 0.00071 -0.00078 -0.00040 -0.00123 1.91759 A21 1.91270 0.00029 0.00024 0.00359 0.00385 1.91655 A22 1.92421 -0.00026 -0.00071 -0.00085 -0.00157 1.92264 A23 1.91925 -0.00074 0.00019 -0.00591 -0.00571 1.91354 A24 1.94388 -0.00042 -0.00025 -0.00085 -0.00111 1.94277 A25 1.84363 0.00040 0.00144 0.00461 0.00604 1.84967 A26 2.10579 -0.00060 0.00063 -0.00182 -0.00125 2.10454 A27 2.14166 0.00040 -0.00008 0.00202 0.00195 2.14360 A28 2.03522 0.00021 -0.00057 0.00012 -0.00044 2.03478 A29 3.89289 -0.00021 -0.00077 -0.00038 -0.00117 3.89172 A30 3.90591 0.00060 -0.00001 0.00127 0.00124 3.90715 A31 4.15926 -0.00006 0.00152 -0.00029 0.00125 4.16051 A32 4.13245 0.00042 0.00011 0.00251 0.00264 4.13509 D1 -0.48382 0.00036 -0.00267 0.00852 0.00588 -0.47794 D2 -2.63712 0.00006 -0.00497 0.00362 -0.00133 -2.63845 D3 1.64011 0.00043 -0.00419 0.00881 0.00463 1.64474 D4 2.67994 0.00024 -0.00241 0.00578 0.00340 2.68334 D5 0.52663 -0.00006 -0.00470 0.00088 -0.00381 0.52283 D6 -1.47932 0.00030 -0.00393 0.00607 0.00215 -1.47717 D7 0.05901 -0.00038 0.00501 -0.00825 -0.00322 0.05579 D8 -3.11853 -0.00009 0.00401 0.00293 0.00695 -3.11158 D9 -3.10626 -0.00025 0.00473 -0.00532 -0.00057 -3.10683 D10 -0.00062 0.00004 0.00373 0.00586 0.00960 0.00899 D11 0.14799 0.00005 -0.00132 -0.00645 -0.00776 0.14023 D12 -1.97853 -0.00009 -0.00187 -0.00877 -0.01064 -1.98916 D13 2.29872 -0.00036 -0.00144 -0.00895 -0.01040 2.28832 D14 2.30741 0.00028 0.00057 -0.00184 -0.00125 2.30616 D15 0.18089 0.00014 0.00002 -0.00416 -0.00412 0.17677 D16 -1.82505 -0.00013 0.00045 -0.00434 -0.00389 -1.82893 D17 0.53749 -0.00030 0.00282 0.00513 0.00794 0.54543 D18 2.66875 -0.00014 0.00292 0.01031 0.01323 2.68198 D19 -1.59294 0.00023 0.00259 0.01182 0.01442 -1.57852 D20 2.66210 0.00034 0.00349 0.01117 0.01465 2.67674 D21 -1.48983 0.00051 0.00359 0.01635 0.01994 -1.46990 D22 0.53167 0.00087 0.00326 0.01786 0.02112 0.55279 D23 -0.93109 -0.00016 -0.00031 -0.00476 -0.00506 -0.93615 D24 1.18029 -0.00045 -0.00041 -0.01004 -0.01046 1.16983 D25 -3.08080 0.00006 0.00106 -0.00285 -0.00178 -3.08258 D26 -3.05679 -0.00040 -0.00059 -0.01266 -0.01323 -3.07003 D27 -0.94541 -0.00068 -0.00069 -0.01794 -0.01863 -0.96404 D28 1.07669 -0.00018 0.00078 -0.01074 -0.00996 1.06674 D29 1.19433 0.00013 -0.00047 -0.00577 -0.00624 1.18810 D30 -2.97747 -0.00015 -0.00058 -0.01105 -0.01163 -2.98910 D31 -0.95537 0.00035 0.00090 -0.00385 -0.00296 -0.95832 D32 0.65730 0.00010 -0.00390 0.00498 0.00107 0.65838 D33 -2.45046 -0.00018 -0.00297 -0.00558 -0.00854 -2.45899 D34 -1.45014 -0.00025 -0.00382 0.00454 0.00071 -1.44943 D35 1.72528 -0.00053 -0.00289 -0.00601 -0.00889 1.71639 D36 2.79542 -0.00003 -0.00555 0.00304 -0.00252 2.79290 D37 -0.31235 -0.00031 -0.00462 -0.00751 -0.01212 -0.32447 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.020529 0.001800 NO RMS Displacement 0.005638 0.001200 NO Predicted change in Energy=-6.630390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300412 0.358779 -0.364413 2 6 0 0.058808 0.058202 0.191120 3 6 0 1.040583 1.248307 0.200418 4 6 0 0.427442 2.608196 -0.178248 5 6 0 -1.048147 2.737017 0.230945 6 6 0 -1.832273 1.584812 -0.320734 7 1 0 -1.831238 -0.490306 -0.787252 8 1 0 0.513536 -0.785995 -0.364049 9 1 0 1.869512 1.029913 -0.499294 10 1 0 1.015919 3.419640 0.291896 11 1 0 -1.131980 2.749404 1.338652 12 1 0 -2.826485 1.808662 -0.695314 13 1 0 -1.456479 3.703343 -0.115799 14 1 0 0.515162 2.754832 -1.270942 15 1 0 1.499739 1.319619 1.204970 16 1 0 -0.071821 -0.305621 1.233188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498813 0.000000 3 C 2.567207 1.542829 0.000000 4 C 2.842536 2.602844 1.539034 0.000000 5 C 2.464570 2.898791 2.565148 1.536684 0.000000 6 C 1.337139 2.483691 2.939071 2.484740 1.498927 7 H 1.086975 2.197804 3.499375 3.882426 3.473553 8 H 2.144974 1.107997 2.175957 3.400362 3.899293 9 H 3.242997 2.167843 1.106533 2.161854 3.458350 10 H 3.894225 3.496495 2.173398 1.107150 2.174869 11 H 2.940048 3.158698 2.875570 2.180075 1.110944 12 H 2.130858 3.489239 4.008809 3.390377 2.209589 13 H 3.357421 3.959464 3.516037 2.180002 1.104877 14 H 3.139932 3.101242 2.170388 1.105973 2.167929 15 H 3.350674 2.166875 1.106813 2.173371 3.073998 16 H 2.122072 1.111457 2.172269 3.275934 3.348933 6 7 8 9 10 6 C 0.000000 7 H 2.126911 0.000000 8 H 3.335479 2.400937 0.000000 9 H 3.747401 4.011176 2.270349 0.000000 10 H 3.442979 4.955656 4.286025 2.658081 0.000000 11 H 2.144819 3.937530 4.255109 3.917097 2.481609 12 H 1.085760 2.506835 4.242372 4.764164 4.281810 13 H 2.161342 4.263565 4.908844 4.284451 2.521796 14 H 2.789677 4.033667 3.655122 2.324876 1.770647 15 H 3.674290 4.282544 2.805000 1.767817 2.340485 16 H 3.014565 2.685485 1.767644 2.924709 3.993341 11 12 13 14 15 11 H 0.000000 12 H 2.809512 0.000000 13 H 1.769386 2.408852 0.000000 14 H 3.085950 3.520396 2.474146 0.000000 15 H 2.998016 4.750416 4.020672 3.026445 0.000000 16 H 3.235465 3.972088 4.450712 3.997698 2.260974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356867 1.409679 -0.169932 2 6 0 -1.410866 0.404117 0.182732 3 6 0 -0.992056 -1.071001 0.012593 4 6 0 0.496446 -1.298354 -0.305683 5 6 0 1.413571 -0.234224 0.317139 6 6 0 0.948503 1.134424 -0.079470 7 1 0 -0.725228 2.382469 -0.485374 8 1 0 -2.326207 0.594747 -0.411800 9 1 0 -1.596928 -1.520364 -0.797726 10 1 0 0.798147 -2.302877 0.048845 11 1 0 1.400172 -0.326886 1.424131 12 1 0 1.720693 1.863271 -0.306139 13 1 0 2.460745 -0.407165 0.010105 14 1 0 0.637188 -1.301669 -1.402660 15 1 0 -1.258717 -1.622494 0.934429 16 1 0 -1.702248 0.573123 1.241916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6491529 4.5521958 2.5497903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3233600063 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.000025 -0.000021 0.012195 Ang= -1.40 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(RPM6) = -0.231944959128E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414052 0.000487608 0.000251123 2 6 0.000488357 -0.000127619 -0.000498113 3 6 -0.000915769 0.000619182 0.000069170 4 6 0.001521913 -0.000412608 0.001562546 5 6 0.000842596 -0.000323189 0.001179684 6 6 -0.000339831 -0.000054137 -0.000877643 7 1 -0.000255885 -0.000151997 0.000377261 8 1 0.000021958 0.000114755 -0.000155755 9 1 0.000630388 0.000283398 0.000217247 10 1 -0.000221854 -0.000315332 -0.000680999 11 1 -0.000294527 -0.000330530 -0.000493563 12 1 0.000092416 -0.000138821 0.000247713 13 1 -0.000139481 0.000263764 -0.000390720 14 1 -0.000505408 0.000094254 -0.000730273 15 1 -0.000209031 0.000314915 -0.000173845 16 1 -0.000301790 -0.000323644 0.000096166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562546 RMS 0.000531842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064684 RMS 0.000259204 Search for a local minimum. Step number 24 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -1.00D-04 DEPred=-6.63D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.5227D+00 1.8249D-01 Trust test= 1.51D+00 RLast= 6.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00203 0.00703 0.01278 0.02205 0.02322 Eigenvalues --- 0.03194 0.03810 0.03964 0.04821 0.05029 Eigenvalues --- 0.06174 0.07156 0.07491 0.08917 0.09474 Eigenvalues --- 0.09964 0.10225 0.10864 0.12116 0.12883 Eigenvalues --- 0.13448 0.16020 0.16053 0.19280 0.20053 Eigenvalues --- 0.21376 0.27163 0.30467 0.31795 0.33694 Eigenvalues --- 0.33801 0.33984 0.34088 0.34626 0.36178 Eigenvalues --- 0.39724 0.41867 0.43367 0.44567 0.47118 Eigenvalues --- 0.51209 0.58302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.00809902D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08182 -1.09733 0.01551 Iteration 1 RMS(Cart)= 0.01325399 RMS(Int)= 0.00012015 Iteration 2 RMS(Cart)= 0.00013026 RMS(Int)= 0.00002354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83235 0.00028 0.00245 -0.00020 0.00226 2.83460 R2 2.52683 -0.00045 0.00254 -0.00328 -0.00071 2.52611 R3 2.05409 0.00010 0.00108 -0.00075 0.00033 2.05442 R4 2.91552 0.00044 -0.00177 0.00047 -0.00132 2.91421 R5 2.09381 0.00000 -0.00003 -0.00051 -0.00054 2.09327 R6 2.10035 0.00023 0.00396 -0.00052 0.00345 2.10380 R7 2.90835 -0.00106 -0.00324 -0.00205 -0.00531 2.90304 R8 2.09104 0.00028 0.00204 -0.00027 0.00177 2.09281 R9 2.09157 -0.00022 0.00140 -0.00128 0.00011 2.09169 R10 2.90391 0.00004 0.00068 0.00001 0.00068 2.90459 R11 2.09221 -0.00064 -0.00131 -0.00185 -0.00316 2.08905 R12 2.08999 0.00069 0.00474 0.00060 0.00534 2.09532 R13 2.83256 0.00022 0.00152 0.00074 0.00228 2.83484 R14 2.09938 -0.00047 -0.00181 -0.00100 -0.00281 2.09657 R15 2.08791 0.00040 0.00186 0.00037 0.00223 2.09015 R16 2.05179 -0.00020 0.00028 -0.00128 -0.00100 2.05079 A1 2.13233 -0.00013 -0.00055 -0.00005 -0.00060 2.13174 A2 2.01573 0.00009 0.00059 -0.00008 0.00051 2.01624 A3 2.13495 0.00004 0.00001 0.00002 0.00004 2.13498 A4 2.00934 0.00015 0.00247 0.00029 0.00270 2.01203 A5 1.91693 0.00002 0.00177 0.00170 0.00345 1.92038 A6 1.88238 -0.00034 -0.00350 -0.00260 -0.00607 1.87632 A7 1.90666 -0.00002 0.00289 0.00006 0.00294 1.90960 A8 1.84274 0.00001 -0.00441 0.00041 -0.00401 1.83873 A9 2.01152 0.00005 -0.00150 -0.00188 -0.00345 2.00807 A10 1.89721 0.00025 0.00674 0.00085 0.00762 1.90482 A11 1.89563 0.00016 0.00285 -0.00021 0.00266 1.89830 A12 1.89363 -0.00014 -0.00091 0.00068 -0.00021 1.89342 A13 1.85029 -0.00007 -0.00438 0.00029 -0.00414 1.84615 A14 1.97263 -0.00019 0.00061 -0.00501 -0.00451 1.96812 A15 1.90855 0.00007 0.00611 0.00137 0.00749 1.91604 A16 1.90566 0.00035 0.00292 0.00061 0.00352 1.90918 A17 1.91333 0.00018 0.00068 0.00346 0.00417 1.91750 A18 1.90512 -0.00035 -0.00749 -0.00109 -0.00858 1.89654 A19 1.85481 -0.00004 -0.00303 0.00101 -0.00205 1.85276 A20 1.91759 0.00046 -0.00109 -0.00180 -0.00292 1.91467 A21 1.91655 0.00015 0.00409 0.00184 0.00592 1.92246 A22 1.92264 -0.00018 -0.00148 -0.00014 -0.00162 1.92102 A23 1.91354 -0.00034 -0.00623 0.00072 -0.00549 1.90805 A24 1.94277 -0.00028 -0.00112 -0.00123 -0.00235 1.94042 A25 1.84967 0.00017 0.00610 0.00077 0.00685 1.85652 A26 2.10454 -0.00030 -0.00154 -0.00188 -0.00343 2.10111 A27 2.14360 0.00008 0.00213 -0.00019 0.00190 2.14550 A28 2.03478 0.00021 -0.00030 0.00205 0.00171 2.03648 A29 3.89172 -0.00019 -0.00103 -0.00231 -0.00337 3.88835 A30 3.90715 0.00021 0.00135 -0.00208 -0.00079 3.90636 A31 4.16051 -0.00006 0.00089 0.00162 0.00253 4.16304 A32 4.13509 0.00018 0.00282 0.00092 0.00375 4.13884 D1 -0.47794 0.00019 0.00718 0.00052 0.00771 -0.47022 D2 -2.63845 0.00009 0.00007 -0.00115 -0.00107 -2.63952 D3 1.64474 0.00025 0.00629 -0.00110 0.00519 1.64992 D4 2.68334 0.00023 0.00442 0.00627 0.01069 2.69403 D5 0.52283 0.00013 -0.00269 0.00460 0.00191 0.52473 D6 -1.47717 0.00029 0.00353 0.00464 0.00817 -1.46901 D7 0.05579 -0.00014 -0.00501 0.00333 -0.00169 0.05410 D8 -3.11158 0.00001 0.00630 0.00237 0.00866 -3.10292 D9 -3.10683 -0.00018 -0.00205 -0.00281 -0.00486 -3.11170 D10 0.00899 -0.00003 0.00925 -0.00377 0.00549 0.01447 D11 0.14023 -0.00012 -0.00799 -0.01142 -0.01942 0.12081 D12 -1.98916 -0.00016 -0.01094 -0.01166 -0.02259 -2.01175 D13 2.28832 -0.00030 -0.01081 -0.01234 -0.02317 2.26516 D14 2.30616 0.00001 -0.00152 -0.00889 -0.01042 2.29574 D15 0.17677 -0.00004 -0.00447 -0.00914 -0.01359 0.16318 D16 -1.82893 -0.00017 -0.00434 -0.00982 -0.01417 -1.84310 D17 0.54543 -0.00009 0.00773 0.01707 0.02478 0.57021 D18 2.68198 0.00005 0.01342 0.01907 0.03248 2.71446 D19 -1.57852 0.00024 0.01481 0.02139 0.03622 -1.54229 D20 2.67674 0.00016 0.01478 0.01741 0.03216 2.70890 D21 -1.46990 0.00030 0.02048 0.01941 0.03986 -1.43004 D22 0.55279 0.00049 0.02186 0.02173 0.04360 0.59640 D23 -0.93615 -0.00012 -0.00538 -0.01399 -0.01937 -0.95553 D24 1.16983 -0.00016 -0.01119 -0.01307 -0.02428 1.14555 D25 -3.08258 0.00004 -0.00225 -0.01114 -0.01339 -3.09597 D26 -3.07003 -0.00021 -0.01414 -0.01481 -0.02894 -3.09896 D27 -0.96404 -0.00024 -0.01994 -0.01389 -0.03385 -0.99789 D28 1.06674 -0.00004 -0.01101 -0.01196 -0.02296 1.04378 D29 1.18810 -0.00006 -0.00660 -0.01735 -0.02394 1.16416 D30 -2.98910 -0.00009 -0.01241 -0.01643 -0.02885 -3.01795 D31 -0.95832 0.00010 -0.00347 -0.01450 -0.01796 -0.97629 D32 0.65838 0.00012 0.00235 0.00358 0.00592 0.66429 D33 -2.45899 -0.00002 -0.00833 0.00452 -0.00381 -2.46281 D34 -1.44943 -0.00014 0.00194 0.00199 0.00391 -1.44552 D35 1.71639 -0.00028 -0.00874 0.00292 -0.00582 1.71057 D36 2.79290 0.00003 -0.00103 0.00133 0.00029 2.79319 D37 -0.32447 -0.00012 -0.01171 0.00226 -0.00944 -0.33391 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.055344 0.001800 NO RMS Displacement 0.013264 0.001200 NO Predicted change in Energy=-6.483759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300810 0.362070 -0.369074 2 6 0 0.060240 0.060196 0.184497 3 6 0 1.040632 1.250351 0.207598 4 6 0 0.429301 2.604455 -0.183118 5 6 0 -1.043496 2.735419 0.236665 6 6 0 -1.832289 1.587690 -0.320937 7 1 0 -1.833484 -0.486381 -0.791314 8 1 0 0.517213 -0.782502 -0.370533 9 1 0 1.886660 1.037136 -0.474502 10 1 0 1.021313 3.424776 0.262609 11 1 0 -1.127030 2.735185 1.342971 12 1 0 -2.829208 1.813121 -0.685714 13 1 0 -1.451186 3.704624 -0.106551 14 1 0 0.498131 2.736064 -1.281923 15 1 0 1.482225 1.328301 1.219570 16 1 0 -0.076345 -0.311699 1.224897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500008 0.000000 3 C 2.569814 1.542132 0.000000 4 C 2.838336 2.597036 1.536224 0.000000 5 C 2.462909 2.894438 2.559270 1.537042 0.000000 6 C 1.336762 2.484022 2.940548 2.483464 1.500133 7 H 1.087151 2.199351 3.503513 3.878577 3.472869 8 H 2.148314 1.107711 2.177313 3.393277 3.896187 9 H 3.259876 2.173592 1.107467 2.159928 3.460598 10 H 3.895054 3.500023 2.175207 1.105476 2.176998 11 H 2.931378 3.147576 2.862266 2.183622 1.109456 12 H 2.131153 3.489831 4.011282 3.390677 2.211376 13 H 3.356218 3.956131 3.511596 2.180015 1.106058 14 H 3.115338 3.082597 2.172631 1.108797 2.163960 15 H 3.347041 2.168297 1.106874 2.169044 3.053744 16 H 2.119911 1.113280 2.173139 3.277520 3.346179 6 7 8 9 10 6 C 0.000000 7 H 2.126740 0.000000 8 H 3.337728 2.406350 0.000000 9 H 3.762615 4.032486 2.279753 0.000000 10 H 3.443611 4.955579 4.284411 2.644426 0.000000 11 H 2.140730 3.928452 4.244261 3.907545 2.501619 12 H 1.085232 2.508052 4.246779 4.783949 4.280567 13 H 2.161622 4.263751 4.906993 4.288601 2.515521 14 H 2.770039 4.007653 3.634736 2.338011 1.770204 15 H 3.664212 4.281432 2.813391 1.765850 2.350196 16 H 3.013407 2.680141 1.766172 2.925867 4.011496 11 12 13 14 15 11 H 0.000000 12 H 2.804135 0.000000 13 H 1.773697 2.410841 0.000000 14 H 3.087267 3.504066 2.473752 0.000000 15 H 2.966945 4.738524 4.001301 3.034420 0.000000 16 H 3.225117 3.967814 4.449021 3.987860 2.262470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296954 1.422942 -0.172102 2 6 0 -1.392183 0.459610 0.177880 3 6 0 -1.033030 -1.031731 0.019509 4 6 0 0.440097 -1.314450 -0.312077 5 6 0 1.398834 -0.293649 0.321395 6 6 0 0.995525 1.094811 -0.078506 7 1 0 -0.624653 2.411094 -0.485256 8 1 0 -2.299686 0.684827 -0.416039 9 1 0 -1.663285 -1.474456 -0.776266 10 1 0 0.708160 -2.335484 0.016114 11 1 0 1.372289 -0.379506 1.427205 12 1 0 1.798372 1.792233 -0.294764 13 1 0 2.439706 -0.510767 0.016746 14 1 0 0.579672 -1.297299 -1.411921 15 1 0 -1.305686 -1.564458 0.950653 16 1 0 -1.678634 0.648621 1.236942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6523369 4.5570767 2.5544196 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3597926276 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.000236 -0.000011 0.020332 Ang= -2.33 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(RPM6) = -0.239937235196E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366469 -0.000166584 0.000096105 2 6 -0.000100605 -0.000902131 0.000289940 3 6 0.000213718 0.000479812 0.000210704 4 6 -0.000230647 0.000599032 -0.000600243 5 6 -0.000038843 -0.000099460 -0.000132793 6 6 -0.000195371 0.000327827 -0.000054602 7 1 -0.000049723 -0.000107596 0.000359432 8 1 -0.000073420 0.000370301 -0.000522753 9 1 -0.000029398 -0.000194578 0.000311577 10 1 0.000093188 -0.000162459 -0.000076087 11 1 0.000067575 0.000272364 0.000047624 12 1 0.000104365 -0.000012182 -0.000070309 13 1 0.000048431 -0.000144474 0.000210338 14 1 0.000037269 -0.000219190 0.000277504 15 1 -0.000242904 -0.000024583 0.000076878 16 1 0.000029893 -0.000016098 -0.000423313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902131 RMS 0.000274699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393892 RMS 0.000148666 Search for a local minimum. Step number 25 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -7.99D-05 DEPred=-6.48D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.5227D+00 3.8002D-01 Trust test= 1.23D+00 RLast= 1.27D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00214 0.00546 0.00890 0.02200 0.02375 Eigenvalues --- 0.03255 0.03789 0.03934 0.04896 0.05297 Eigenvalues --- 0.06292 0.07143 0.07609 0.08957 0.09622 Eigenvalues --- 0.09940 0.10228 0.10890 0.12146 0.13420 Eigenvalues --- 0.14093 0.16032 0.16047 0.19149 0.20494 Eigenvalues --- 0.21421 0.27243 0.31276 0.32140 0.33694 Eigenvalues --- 0.33836 0.34005 0.34078 0.35055 0.36142 Eigenvalues --- 0.39812 0.42569 0.43407 0.45238 0.47544 Eigenvalues --- 0.50991 0.58505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-7.11856531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03956 0.34126 -0.40528 0.02447 Iteration 1 RMS(Cart)= 0.00794142 RMS(Int)= 0.00003646 Iteration 2 RMS(Cart)= 0.00004282 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 -0.00034 0.00099 -0.00018 0.00081 2.83542 R2 2.52611 0.00039 0.00092 0.00007 0.00101 2.52712 R3 2.05442 -0.00003 0.00040 0.00006 0.00045 2.05487 R4 2.91421 0.00026 -0.00031 0.00013 -0.00020 2.91401 R5 2.09327 -0.00005 -0.00001 0.00004 0.00003 2.09330 R6 2.10380 -0.00039 0.00135 -0.00014 0.00120 2.10500 R7 2.90304 0.00024 -0.00134 -0.00059 -0.00194 2.90110 R8 2.09281 -0.00018 0.00076 0.00005 0.00081 2.09362 R9 2.09169 -0.00003 0.00043 -0.00011 0.00033 2.09201 R10 2.90459 -0.00002 0.00010 0.00036 0.00046 2.90505 R11 2.08905 -0.00010 -0.00070 -0.00085 -0.00155 2.08750 R12 2.09532 -0.00030 0.00179 0.00057 0.00237 2.09769 R13 2.83484 0.00009 0.00055 0.00046 0.00102 2.83586 R14 2.09657 0.00004 -0.00080 -0.00031 -0.00111 2.09546 R15 2.09015 -0.00021 0.00087 -0.00016 0.00072 2.09087 R16 2.05079 -0.00007 0.00003 -0.00041 -0.00038 2.05042 A1 2.13174 0.00007 -0.00021 0.00146 0.00125 2.13298 A2 2.01624 -0.00015 0.00017 -0.00119 -0.00102 2.01522 A3 2.13498 0.00007 0.00006 -0.00031 -0.00025 2.13473 A4 2.01203 -0.00008 0.00102 0.00061 0.00159 2.01363 A5 1.92038 0.00001 0.00050 0.00028 0.00079 1.92117 A6 1.87632 0.00004 -0.00123 -0.00101 -0.00222 1.87410 A7 1.90960 -0.00003 0.00061 0.00010 0.00071 1.91031 A8 1.83873 0.00004 -0.00147 -0.00007 -0.00155 1.83718 A9 2.00807 0.00008 -0.00047 0.00036 -0.00016 2.00791 A10 1.90482 -0.00022 0.00246 -0.00046 0.00201 1.90683 A11 1.89830 -0.00019 0.00092 -0.00041 0.00052 1.89882 A12 1.89342 0.00009 -0.00046 0.00050 0.00004 1.89346 A13 1.84615 0.00011 -0.00139 -0.00031 -0.00173 1.84442 A14 1.96812 -0.00006 -0.00015 -0.00038 -0.00056 1.96756 A15 1.91604 -0.00004 0.00242 0.00012 0.00253 1.91857 A16 1.90918 -0.00014 0.00135 -0.00030 0.00105 1.91023 A17 1.91750 0.00006 0.00049 0.00054 0.00104 1.91854 A18 1.89654 0.00018 -0.00305 -0.00005 -0.00310 1.89344 A19 1.85276 0.00000 -0.00112 0.00008 -0.00106 1.85170 A20 1.91467 -0.00005 -0.00021 0.00042 0.00023 1.91489 A21 1.92246 -0.00007 0.00158 0.00059 0.00216 1.92462 A22 1.92102 0.00006 -0.00032 -0.00075 -0.00107 1.91994 A23 1.90805 0.00016 -0.00248 -0.00006 -0.00254 1.90551 A24 1.94042 0.00002 -0.00040 -0.00111 -0.00151 1.93891 A25 1.85652 -0.00011 0.00188 0.00094 0.00281 1.85933 A26 2.10111 0.00004 -0.00091 0.00105 0.00013 2.10124 A27 2.14550 -0.00004 0.00085 -0.00049 0.00033 2.14583 A28 2.03648 -0.00001 0.00017 -0.00055 -0.00041 2.03607 A29 3.88835 -0.00004 -0.00021 -0.00040 -0.00062 3.88773 A30 3.90636 -0.00012 0.00045 -0.00005 0.00037 3.90673 A31 4.16304 -0.00001 -0.00015 0.00034 0.00019 4.16323 A32 4.13884 -0.00009 0.00110 -0.00030 0.00080 4.13964 D1 -0.47022 0.00014 0.00383 0.01004 0.01386 -0.45636 D2 -2.63952 0.00023 0.00184 0.00921 0.01104 -2.62848 D3 1.64992 0.00016 0.00398 0.00969 0.01367 1.66360 D4 2.69403 0.00018 0.00288 0.01209 0.01496 2.70899 D5 0.52473 0.00027 0.00088 0.01126 0.01214 0.53688 D6 -1.46901 0.00019 0.00303 0.01174 0.01477 -1.45424 D7 0.05410 0.00006 -0.00370 0.00026 -0.00345 0.05065 D8 -3.10292 -0.00001 0.00106 0.00063 0.00169 -3.10123 D9 -3.11170 0.00002 -0.00268 -0.00194 -0.00463 -3.11633 D10 0.01447 -0.00005 0.00208 -0.00157 0.00051 0.01498 D11 0.12081 -0.00024 -0.00309 -0.01434 -0.01743 0.10338 D12 -2.01175 -0.00024 -0.00404 -0.01488 -0.01892 -2.03068 D13 2.26516 -0.00015 -0.00419 -0.01404 -0.01824 2.24692 D14 2.29574 -0.00031 -0.00116 -0.01342 -0.01459 2.28115 D15 0.16318 -0.00032 -0.00212 -0.01397 -0.01608 0.14710 D16 -1.84310 -0.00022 -0.00226 -0.01313 -0.01540 -1.85850 D17 0.57021 0.00023 0.00265 0.00961 0.01224 0.58245 D18 2.71446 0.00024 0.00492 0.01013 0.01505 2.72951 D19 -1.54229 0.00014 0.00568 0.01013 0.01582 -1.52648 D20 2.70890 0.00006 0.00517 0.00963 0.01478 2.72368 D21 -1.43004 0.00007 0.00744 0.01016 0.01759 -1.41245 D22 0.59640 -0.00003 0.00820 0.01015 0.01836 0.61476 D23 -0.95553 0.00001 -0.00255 0.00042 -0.00213 -0.95766 D24 1.14555 0.00013 -0.00474 0.00098 -0.00377 1.14178 D25 -3.09597 -0.00002 -0.00172 0.00203 0.00031 -3.09566 D26 -3.09896 0.00005 -0.00590 0.00013 -0.00578 -3.10474 D27 -0.99789 0.00017 -0.00810 0.00069 -0.00741 -1.00530 D28 1.04378 0.00002 -0.00508 0.00174 -0.00333 1.04044 D29 1.16416 -0.00009 -0.00310 -0.00024 -0.00333 1.16083 D30 -3.01795 0.00003 -0.00529 0.00033 -0.00497 -3.02292 D31 -0.97629 -0.00012 -0.00227 0.00137 -0.00089 -0.97718 D32 0.66429 -0.00006 0.00252 -0.00542 -0.00291 0.66139 D33 -2.46281 0.00001 -0.00198 -0.00577 -0.00774 -2.47055 D34 -1.44552 -0.00003 0.00226 -0.00637 -0.00411 -1.44963 D35 1.71057 0.00003 -0.00223 -0.00672 -0.00895 1.70162 D36 2.79319 0.00000 0.00172 -0.00682 -0.00510 2.78809 D37 -0.33391 0.00006 -0.00277 -0.00717 -0.00994 -0.34385 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.028623 0.001800 NO RMS Displacement 0.007941 0.001200 NO Predicted change in Energy=-2.507733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302154 0.362472 -0.367362 2 6 0 0.062173 0.059362 0.178576 3 6 0 1.040091 1.251160 0.212406 4 6 0 0.430713 2.603306 -0.184060 5 6 0 -1.042021 2.737209 0.235912 6 6 0 -1.833051 1.588910 -0.318802 7 1 0 -1.838374 -0.486923 -0.783791 8 1 0 0.519820 -0.777478 -0.384734 9 1 0 1.895636 1.040903 -0.459355 10 1 0 1.023362 3.426253 0.253884 11 1 0 -1.127713 2.738221 1.341464 12 1 0 -2.832329 1.813965 -0.676698 13 1 0 -1.448352 3.705654 -0.112250 14 1 0 0.495623 2.729373 -1.285016 15 1 0 1.470596 1.330522 1.229224 16 1 0 -0.072155 -0.324105 1.215745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500437 0.000000 3 C 2.571383 1.542028 0.000000 4 C 2.838620 2.595954 1.535196 0.000000 5 C 2.463937 2.897136 2.558141 1.537287 0.000000 6 C 1.337296 2.485714 2.941292 2.484306 1.500675 7 H 1.087390 2.199240 3.506979 3.880457 3.474047 8 H 2.149274 1.107728 2.177759 3.387907 3.895841 9 H 3.270258 2.175308 1.107894 2.159373 3.462756 10 H 3.896245 3.502215 2.175553 1.104659 2.177363 11 H 2.931671 3.153477 2.861030 2.184975 1.108868 12 H 2.131656 3.491170 4.012841 3.393109 2.211434 13 H 3.356087 3.957488 3.510312 2.179727 1.106439 14 H 3.110677 3.075539 2.173438 1.110049 2.162783 15 H 3.342806 2.168724 1.107046 2.167651 3.046093 16 H 2.119083 1.113916 2.173761 3.283605 3.357433 6 7 8 9 10 6 C 0.000000 7 H 2.127282 0.000000 8 H 3.337685 2.409305 0.000000 9 H 3.771362 4.047510 2.281435 0.000000 10 H 3.444255 4.957747 4.281676 2.638081 0.000000 11 H 2.138901 3.927251 4.249031 3.906978 2.506659 12 H 1.085033 2.508685 4.247085 4.795676 4.281566 13 H 2.161310 4.263893 4.903715 4.289946 2.514257 14 H 2.767118 4.005412 3.620649 2.343648 1.769849 15 H 3.657490 4.278390 2.820018 1.765174 2.354442 16 H 3.019141 2.672861 1.765648 2.922568 4.023744 11 12 13 14 15 11 H 0.000000 12 H 2.798739 0.000000 13 H 1.775393 2.410908 0.000000 14 H 3.087668 3.504751 2.471344 0.000000 15 H 2.957266 4.730901 3.995130 3.037888 0.000000 16 H 3.241581 3.971303 4.460543 3.987468 2.262311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291500 1.424771 -0.170487 2 6 0 -1.392091 0.464253 0.172170 3 6 0 -1.035726 -1.028788 0.024916 4 6 0 0.434013 -1.315857 -0.313144 5 6 0 1.398565 -0.299844 0.319791 6 6 0 1.000231 1.091513 -0.077049 7 1 0 -0.615181 2.416455 -0.477426 8 1 0 -2.294292 0.689297 -0.429869 9 1 0 -1.671825 -1.480336 -0.761794 10 1 0 0.701184 -2.338697 0.007306 11 1 0 1.374551 -0.384327 1.425175 12 1 0 1.805863 1.787450 -0.286636 13 1 0 2.437527 -0.520293 0.009685 14 1 0 0.571284 -1.292677 -1.414429 15 1 0 -1.302231 -1.553254 0.962712 16 1 0 -1.687831 0.660099 1.228101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6517294 4.5558548 2.5524211 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3444444771 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000121 -0.000102 0.001729 Ang= 0.20 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(RPM6) = -0.243651318399E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358621 0.000432249 0.000072056 2 6 -0.000381189 -0.000997057 0.000540996 3 6 0.000576180 0.000318509 0.000380248 4 6 -0.001009986 0.000811364 -0.001558982 5 6 -0.000238019 -0.000304704 -0.000713954 6 6 0.000332090 -0.000323984 0.000294226 7 1 0.000029645 0.000029572 0.000321987 8 1 -0.000150321 0.000488627 -0.000646219 9 1 -0.000283857 -0.000313631 0.000356075 10 1 0.000288046 -0.000021180 0.000188677 11 1 0.000207452 0.000490556 0.000265694 12 1 0.000092741 -0.000025709 -0.000189468 13 1 0.000103384 -0.000240525 0.000445221 14 1 0.000201380 -0.000366603 0.000737167 15 1 -0.000300873 -0.000100010 0.000110483 16 1 0.000174706 0.000122525 -0.000604207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558982 RMS 0.000468100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760987 RMS 0.000238511 Search for a local minimum. Step number 26 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -3.71D-05 DEPred=-2.51D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 2.5227D+00 2.0893D-01 Trust test= 1.48D+00 RLast= 6.96D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00241 0.00760 0.02200 0.02370 Eigenvalues --- 0.03322 0.03780 0.03926 0.04900 0.05486 Eigenvalues --- 0.06332 0.07137 0.07594 0.09013 0.09888 Eigenvalues --- 0.10082 0.10253 0.10895 0.12151 0.13411 Eigenvalues --- 0.14864 0.16000 0.16109 0.19077 0.21015 Eigenvalues --- 0.21829 0.27225 0.30908 0.33053 0.33716 Eigenvalues --- 0.33899 0.33970 0.34120 0.35902 0.36306 Eigenvalues --- 0.39863 0.42997 0.43479 0.45533 0.49742 Eigenvalues --- 0.53628 0.70872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.48135003D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39962 -0.05963 0.31245 -0.72062 0.06818 Iteration 1 RMS(Cart)= 0.02371685 RMS(Int)= 0.00032629 Iteration 2 RMS(Cart)= 0.00038679 RMS(Int)= 0.00009923 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83542 -0.00066 0.00270 -0.00027 0.00239 2.83780 R2 2.52712 -0.00037 0.00186 0.00009 0.00206 2.52918 R3 2.05487 -0.00016 0.00096 0.00019 0.00115 2.05602 R4 2.91401 0.00002 -0.00046 0.00031 -0.00029 2.91372 R5 2.09330 -0.00010 -0.00010 0.00004 -0.00007 2.09324 R6 2.10500 -0.00063 0.00347 -0.00017 0.00330 2.10830 R7 2.90110 0.00051 -0.00450 -0.00131 -0.00589 2.89520 R8 2.09362 -0.00038 0.00207 0.00012 0.00219 2.09580 R9 2.09201 -0.00002 0.00081 -0.00014 0.00067 2.09269 R10 2.90505 -0.00023 0.00031 0.00062 0.00097 2.90602 R11 2.08750 0.00021 -0.00282 -0.00161 -0.00443 2.08307 R12 2.09769 -0.00076 0.00535 0.00126 0.00661 2.10430 R13 2.83586 -0.00012 0.00186 0.00095 0.00295 2.83881 R14 2.09546 0.00025 -0.00266 -0.00062 -0.00328 2.09217 R15 2.09087 -0.00039 0.00257 -0.00015 0.00242 2.09329 R16 2.05042 -0.00003 -0.00041 -0.00073 -0.00114 2.04928 A1 2.13298 0.00021 -0.00001 0.00329 0.00310 2.13608 A2 2.01522 -0.00018 -0.00007 -0.00255 -0.00253 2.01268 A3 2.13473 -0.00002 0.00009 -0.00081 -0.00064 2.13410 A4 2.01363 -0.00013 0.00318 0.00136 0.00417 2.01779 A5 1.92117 -0.00001 0.00176 0.00035 0.00221 1.92338 A6 1.87410 0.00019 -0.00431 -0.00177 -0.00591 1.86819 A7 1.91031 -0.00004 0.00140 0.00015 0.00162 1.91193 A8 1.83718 0.00005 -0.00388 -0.00039 -0.00437 1.83281 A9 2.00791 -0.00004 -0.00153 0.00016 -0.00179 2.00612 A10 1.90683 -0.00032 0.00678 -0.00079 0.00613 1.91296 A11 1.89882 -0.00023 0.00224 -0.00044 0.00197 1.90079 A12 1.89346 0.00015 -0.00101 0.00100 0.00006 1.89352 A13 1.84442 0.00016 -0.00375 -0.00069 -0.00458 1.83985 A14 1.96756 -0.00011 -0.00196 -0.00141 -0.00365 1.96391 A15 1.91857 -0.00006 0.00715 0.00042 0.00763 1.92620 A16 1.91023 -0.00028 0.00395 -0.00036 0.00356 1.91379 A17 1.91854 0.00006 0.00250 0.00134 0.00395 1.92249 A18 1.89344 0.00038 -0.00891 -0.00013 -0.00901 1.88443 A19 1.85170 0.00002 -0.00285 0.00022 -0.00271 1.84899 A20 1.91489 -0.00021 -0.00065 0.00061 -0.00005 1.91485 A21 1.92462 -0.00016 0.00506 0.00112 0.00616 1.93078 A22 1.91994 0.00012 -0.00105 -0.00122 -0.00228 1.91767 A23 1.90551 0.00035 -0.00686 -0.00006 -0.00691 1.89860 A24 1.93891 0.00012 -0.00179 -0.00225 -0.00401 1.93490 A25 1.85933 -0.00022 0.00547 0.00184 0.00726 1.86659 A26 2.10124 0.00022 -0.00277 0.00225 -0.00059 2.10065 A27 2.14583 -0.00017 0.00215 -0.00105 0.00102 2.14684 A28 2.03607 -0.00005 0.00089 -0.00119 -0.00038 2.03569 A29 3.88773 0.00006 -0.00112 -0.00041 -0.00174 3.88599 A30 3.90673 -0.00027 0.00071 -0.00028 0.00018 3.90691 A31 4.16323 0.00000 -0.00029 0.00030 0.00005 4.16328 A32 4.13964 -0.00018 0.00316 -0.00067 0.00250 4.14214 D1 -0.45636 0.00008 0.01558 0.02381 0.03940 -0.41696 D2 -2.62848 0.00024 0.00983 0.02227 0.03214 -2.59634 D3 1.66360 0.00008 0.01586 0.02351 0.03935 1.70295 D4 2.70899 0.00014 0.01506 0.02743 0.04249 2.75149 D5 0.53688 0.00030 0.00931 0.02590 0.03523 0.57211 D6 -1.45424 0.00014 0.01534 0.02713 0.04245 -1.41179 D7 0.05065 0.00017 -0.01076 0.00099 -0.00979 0.04086 D8 -3.10123 0.00002 0.00278 0.00115 0.00394 -3.09728 D9 -3.11633 0.00011 -0.01020 -0.00290 -0.01311 -3.12944 D10 0.01498 -0.00004 0.00334 -0.00274 0.00062 0.01560 D11 0.10338 -0.00033 -0.01686 -0.03537 -0.05227 0.05111 D12 -2.03068 -0.00026 -0.01967 -0.03619 -0.05582 -2.08650 D13 2.24692 -0.00015 -0.02003 -0.03470 -0.05476 2.19215 D14 2.28115 -0.00047 -0.01095 -0.03374 -0.04475 2.23639 D15 0.14710 -0.00040 -0.01376 -0.03456 -0.04831 0.09879 D16 -1.85850 -0.00029 -0.01411 -0.03307 -0.04725 -1.90575 D17 0.58245 0.00035 0.01472 0.02506 0.03971 0.62216 D18 2.72951 0.00030 0.02178 0.02612 0.04786 2.77737 D19 -1.52648 0.00013 0.02458 0.02642 0.05106 -1.47541 D20 2.72368 0.00002 0.02172 0.02491 0.04651 2.77019 D21 -1.41245 -0.00002 0.02878 0.02597 0.05467 -1.35778 D22 0.61476 -0.00020 0.03158 0.02626 0.05786 0.67262 D23 -0.95766 0.00002 -0.01033 -0.00100 -0.01130 -0.96896 D24 1.14178 0.00022 -0.01603 0.00003 -0.01601 1.12577 D25 -3.09566 -0.00007 -0.00702 0.00222 -0.00478 -3.10044 D26 -3.10474 0.00014 -0.01999 -0.00154 -0.02151 -3.12624 D27 -1.00530 0.00034 -0.02569 -0.00051 -0.02621 -1.03151 D28 1.04044 0.00005 -0.01668 0.00168 -0.01498 1.02546 D29 1.16083 -0.00013 -0.01291 -0.00246 -0.01535 1.14547 D30 -3.02292 0.00007 -0.01861 -0.00143 -0.02006 -3.04298 D31 -0.97718 -0.00023 -0.00960 0.00076 -0.00883 -0.98600 D32 0.66139 -0.00009 0.00677 -0.01232 -0.00556 0.65583 D33 -2.47055 0.00005 -0.00599 -0.01247 -0.01845 -2.48900 D34 -1.44963 0.00002 0.00527 -0.01404 -0.00878 -1.45841 D35 1.70162 0.00016 -0.00749 -0.01419 -0.02167 1.67995 D36 2.78809 0.00000 0.00385 -0.01493 -0.01109 2.77700 D37 -0.34385 0.00014 -0.00891 -0.01508 -0.02398 -0.36783 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.089751 0.001800 NO RMS Displacement 0.023712 0.001200 NO Predicted change in Energy=-5.292946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305761 0.364334 -0.363175 2 6 0 0.067394 0.057927 0.161864 3 6 0 1.038090 1.254097 0.227514 4 6 0 0.434654 2.599438 -0.188636 5 6 0 -1.036807 2.741329 0.235030 6 6 0 -1.834902 1.592650 -0.312962 7 1 0 -1.851446 -0.487387 -0.763852 8 1 0 0.527510 -0.760915 -0.425312 9 1 0 1.921462 1.051992 -0.411861 10 1 0 1.030181 3.430698 0.223007 11 1 0 -1.126471 2.743369 1.338523 12 1 0 -2.840073 1.817152 -0.652406 13 1 0 -1.440319 3.708628 -0.123512 14 1 0 0.485166 2.706055 -1.295917 15 1 0 1.433956 1.338831 1.258268 16 1 0 -0.060769 -0.359391 1.188568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501701 0.000000 3 C 2.575699 1.541876 0.000000 4 C 2.838168 2.591719 1.532076 0.000000 5 C 2.465824 2.902629 2.552864 1.537799 0.000000 6 C 1.338384 2.489892 2.942926 2.485953 1.502236 7 H 1.088000 2.199151 3.516389 3.884021 3.476494 8 H 2.151959 1.107693 2.178795 3.369957 3.892152 9 H 3.300032 2.180572 1.109051 2.157548 3.467518 10 H 3.899080 3.508031 2.176621 1.102314 2.178948 11 H 2.930482 3.165665 2.852646 2.188616 1.107131 12 H 2.132709 3.494463 4.016396 3.398660 2.212106 13 H 3.355570 3.960083 3.505774 2.179465 1.107719 14 H 3.092101 3.051596 2.175948 1.113549 2.159039 15 H 3.329379 2.170324 1.107403 2.163623 3.019716 16 H 2.117000 1.115662 2.175881 3.301030 3.387676 6 7 8 9 10 6 C 0.000000 7 H 2.128411 0.000000 8 H 3.336597 2.418441 0.000000 9 H 3.796362 4.090039 2.286901 0.000000 10 H 3.445922 4.962767 4.271138 2.618336 0.000000 11 H 2.133876 3.922161 4.257554 3.900576 2.523479 12 H 1.084432 2.510120 4.247188 4.828617 4.283544 13 H 2.160775 4.264459 4.892877 4.294465 2.510117 14 H 2.754739 3.992609 3.574860 2.362292 1.768976 15 H 3.635741 4.268244 2.839897 1.763312 2.368694 16 H 3.035227 2.652329 1.764059 2.912493 4.060451 11 12 13 14 15 11 H 0.000000 12 H 2.785338 0.000000 13 H 1.779823 2.411789 0.000000 14 H 3.088533 3.501638 2.467221 0.000000 15 H 2.921464 4.706037 3.973249 3.048502 0.000000 16 H 3.284102 3.981338 4.491491 3.983425 2.263408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267737 1.430993 -0.166244 2 6 0 -1.388336 0.484677 0.156008 3 6 0 -1.048182 -1.014831 0.041314 4 6 0 0.409266 -1.321050 -0.318315 5 6 0 1.394356 -0.325339 0.316494 6 6 0 1.019404 1.076318 -0.072711 7 1 0 -0.574440 2.433805 -0.456146 8 1 0 -2.273493 0.712791 -0.469648 9 1 0 -1.704522 -1.488350 -0.716967 10 1 0 0.668519 -2.351354 -0.024446 11 1 0 1.373661 -0.406370 1.420462 12 1 0 1.836716 1.762836 -0.264243 13 1 0 2.427784 -0.561016 -0.005259 14 1 0 0.539700 -1.276215 -1.423289 15 1 0 -1.296780 -1.513409 0.998372 16 1 0 -1.709773 0.702677 1.201884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6513677 4.5549256 2.5492932 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3226251347 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000213 -0.000241 0.007639 Ang= 0.88 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(RPM6) = -0.248870738190E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529302 0.001591741 0.000025632 2 6 -0.001023284 -0.001375587 0.001234889 3 6 0.001603854 -0.000237819 0.000815687 4 6 -0.003253281 0.001429649 -0.004241631 5 6 -0.001055674 -0.000532696 -0.002370202 6 6 0.001625366 -0.001679634 0.001270907 7 1 0.000266132 0.000355946 0.000188774 8 1 -0.000370089 0.000778269 -0.001001316 9 1 -0.000986298 -0.000720149 0.000454802 10 1 0.000811567 0.000406355 0.000927024 11 1 0.000591559 0.001098583 0.000935444 12 1 0.000033236 -0.000010576 -0.000491008 13 1 0.000321309 -0.000603680 0.001097700 14 1 0.000768093 -0.000733083 0.002003875 15 1 -0.000449057 -0.000330261 0.000240959 16 1 0.000587264 0.000562943 -0.001091536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241631 RMS 0.001227786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027944 RMS 0.000612435 Search for a local minimum. Step number 27 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -5.22D-05 DEPred=-5.29D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.5227D+00 6.3244D-01 Trust test= 9.86D-01 RLast= 2.11D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00229 0.00755 0.02198 0.02342 Eigenvalues --- 0.03287 0.03780 0.03902 0.04907 0.05329 Eigenvalues --- 0.06330 0.07117 0.07560 0.09004 0.09852 Eigenvalues --- 0.10041 0.10263 0.10887 0.12182 0.13398 Eigenvalues --- 0.14235 0.15990 0.16096 0.19035 0.20889 Eigenvalues --- 0.21619 0.27156 0.30816 0.32960 0.33723 Eigenvalues --- 0.33878 0.33970 0.34128 0.35596 0.36258 Eigenvalues --- 0.39882 0.42877 0.43517 0.45354 0.49798 Eigenvalues --- 0.52565 0.66069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.35239335D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46887 0.84297 -0.06144 0.07263 -0.32303 Iteration 1 RMS(Cart)= 0.01881409 RMS(Int)= 0.00019977 Iteration 2 RMS(Cart)= 0.00023863 RMS(Int)= 0.00007172 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83780 -0.00151 0.00027 0.00007 0.00034 2.83814 R2 2.52918 -0.00181 -0.00021 0.00041 0.00026 2.52944 R3 2.05602 -0.00048 -0.00007 0.00051 0.00044 2.05646 R4 2.91372 -0.00067 -0.00086 0.00145 0.00050 2.91423 R5 2.09324 -0.00020 -0.00011 0.00012 0.00001 2.09324 R6 2.10830 -0.00128 0.00071 -0.00031 0.00040 2.10870 R7 2.89520 0.00155 0.00023 -0.00211 -0.00195 2.89325 R8 2.09580 -0.00092 0.00015 0.00028 0.00042 2.09622 R9 2.09269 0.00004 0.00021 -0.00012 0.00008 2.09277 R10 2.90602 -0.00065 0.00004 0.00011 0.00017 2.90619 R11 2.08307 0.00109 0.00071 -0.00227 -0.00155 2.08152 R12 2.10430 -0.00203 0.00000 0.00191 0.00191 2.10621 R13 2.83881 -0.00065 -0.00020 0.00113 0.00101 2.83982 R14 2.09217 0.00089 0.00016 -0.00104 -0.00088 2.09129 R15 2.09329 -0.00100 0.00002 0.00061 0.00063 2.09392 R16 2.04928 0.00012 0.00033 -0.00082 -0.00049 2.04879 A1 2.13608 0.00058 -0.00158 0.00485 0.00315 2.13923 A2 2.01268 -0.00033 0.00135 -0.00373 -0.00232 2.01036 A3 2.13410 -0.00025 0.00026 -0.00119 -0.00086 2.13323 A4 2.01779 -0.00030 -0.00032 0.00193 0.00134 2.01913 A5 1.92338 -0.00005 0.00052 -0.00058 -0.00004 1.92334 A6 1.86819 0.00063 -0.00017 -0.00118 -0.00123 1.86696 A7 1.91193 -0.00004 0.00109 -0.00120 -0.00006 1.91187 A8 1.83281 0.00007 -0.00055 -0.00048 -0.00107 1.83174 A9 2.00612 -0.00031 -0.00046 -0.00066 -0.00142 2.00470 A10 1.91296 -0.00064 0.00134 -0.00092 0.00051 1.91347 A11 1.90079 -0.00037 0.00068 -0.00022 0.00059 1.90138 A12 1.89352 0.00037 -0.00031 0.00093 0.00069 1.89421 A13 1.83985 0.00030 -0.00053 -0.00032 -0.00095 1.83890 A14 1.96391 -0.00014 0.00086 -0.00351 -0.00289 1.96102 A15 1.92620 -0.00014 0.00045 0.00125 0.00176 1.92797 A16 1.91379 -0.00074 0.00015 0.00070 0.00085 1.91464 A17 1.92249 0.00000 -0.00055 0.00249 0.00201 1.92450 A18 1.88443 0.00098 -0.00055 -0.00094 -0.00145 1.88298 A19 1.84899 0.00007 -0.00032 0.00018 -0.00019 1.84880 A20 1.91485 -0.00075 -0.00103 0.00141 0.00031 1.91516 A21 1.93078 -0.00039 0.00012 0.00130 0.00143 1.93221 A22 1.91767 0.00033 -0.00004 -0.00033 -0.00038 1.91729 A23 1.89860 0.00089 -0.00034 -0.00077 -0.00110 1.89751 A24 1.93490 0.00046 0.00071 -0.00265 -0.00192 1.93298 A25 1.86659 -0.00052 0.00069 0.00102 0.00168 1.86827 A26 2.10065 0.00074 -0.00091 0.00246 0.00147 2.10212 A27 2.14684 -0.00050 0.00067 -0.00131 -0.00067 2.14617 A28 2.03569 -0.00023 0.00036 -0.00115 -0.00081 2.03488 A29 3.88599 0.00032 -0.00049 0.00074 0.00011 3.88609 A30 3.90691 -0.00069 0.00022 -0.00088 -0.00083 3.90609 A31 4.16328 0.00006 0.00107 -0.00210 -0.00100 4.16228 A32 4.14214 -0.00043 0.00071 -0.00098 -0.00024 4.14190 D1 -0.41696 -0.00005 -0.01277 0.04224 0.02952 -0.38744 D2 -2.59634 0.00028 -0.01432 0.04286 0.02858 -2.56776 D3 1.70295 -0.00012 -0.01384 0.04435 0.03051 1.73346 D4 2.75149 0.00004 -0.01413 0.04523 0.03113 2.78262 D5 0.57211 0.00037 -0.01568 0.04585 0.03020 0.60230 D6 -1.41179 -0.00003 -0.01520 0.04733 0.03213 -1.37966 D7 0.04086 0.00046 0.00266 -0.00467 -0.00201 0.03885 D8 -3.09728 0.00009 0.00285 -0.00329 -0.00043 -3.09772 D9 -3.12944 0.00036 0.00412 -0.00790 -0.00376 -3.13320 D10 0.01560 -0.00001 0.00431 -0.00651 -0.00218 0.01342 D11 0.05111 -0.00056 0.01495 -0.05740 -0.04244 0.00867 D12 -2.08650 -0.00032 0.01466 -0.05743 -0.04272 -2.12922 D13 2.19215 -0.00012 0.01424 -0.05642 -0.04220 2.14996 D14 2.23639 -0.00089 0.01621 -0.05770 -0.04150 2.19489 D15 0.09879 -0.00066 0.01591 -0.05773 -0.04179 0.05700 D16 -1.90575 -0.00046 0.01549 -0.05672 -0.04126 -1.94701 D17 0.62216 0.00070 -0.00850 0.03981 0.03127 0.65342 D18 2.77737 0.00049 -0.00832 0.04145 0.03311 2.81048 D19 -1.47541 0.00006 -0.00846 0.04282 0.03441 -1.44100 D20 2.77019 -0.00007 -0.00731 0.03886 0.03147 2.80167 D21 -1.35778 -0.00028 -0.00713 0.04050 0.03332 -1.32446 D22 0.67262 -0.00071 -0.00727 0.04186 0.03462 0.70724 D23 -0.96896 0.00013 -0.00115 -0.00368 -0.00479 -0.97376 D24 1.12577 0.00050 -0.00213 -0.00292 -0.00505 1.12072 D25 -3.10044 -0.00017 -0.00130 -0.00108 -0.00236 -3.10279 D26 -3.12624 0.00041 -0.00190 -0.00464 -0.00650 -3.13275 D27 -1.03151 0.00079 -0.00288 -0.00387 -0.00676 -1.03827 D28 1.02546 0.00012 -0.00205 -0.00203 -0.00406 1.02140 D29 1.14547 -0.00022 -0.00089 -0.00566 -0.00653 1.13894 D30 -3.04298 0.00016 -0.00188 -0.00489 -0.00679 -3.04977 D31 -0.98600 -0.00051 -0.00104 -0.00305 -0.00409 -0.99009 D32 0.65583 -0.00023 0.00388 -0.01428 -0.01042 0.64541 D33 -2.48900 0.00011 0.00367 -0.01558 -0.01190 -2.50090 D34 -1.45841 0.00015 0.00459 -0.01626 -0.01168 -1.47009 D35 1.67995 0.00049 0.00439 -0.01756 -0.01316 1.66679 D36 2.77700 -0.00002 0.00356 -0.01549 -0.01195 2.76505 D37 -0.36783 0.00032 0.00336 -0.01680 -0.01343 -0.38126 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.068605 0.001800 NO RMS Displacement 0.018811 0.001200 NO Predicted change in Energy=-7.278313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307854 0.365517 -0.358119 2 6 0 0.071289 0.056040 0.149649 3 6 0 1.035350 1.256307 0.239916 4 6 0 0.436284 2.597072 -0.193166 5 6 0 -1.034082 2.745578 0.232366 6 6 0 -1.836467 1.594081 -0.304801 7 1 0 -1.859801 -0.487263 -0.748468 8 1 0 0.532828 -0.744821 -0.460759 9 1 0 1.936574 1.057616 -0.375557 10 1 0 1.034583 3.432382 0.203800 11 1 0 -1.123034 2.756512 1.335397 12 1 0 -2.845473 1.816933 -0.632934 13 1 0 -1.436707 3.710119 -0.135513 14 1 0 0.482329 2.688187 -1.303040 15 1 0 1.404159 1.343686 1.280486 16 1 0 -0.048109 -0.389141 1.165886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501879 0.000000 3 C 2.577161 1.542142 0.000000 4 C 2.837088 2.589901 1.531042 0.000000 5 C 2.467451 2.909003 2.549614 1.537891 0.000000 6 C 1.338523 2.492313 2.942472 2.486735 1.502770 7 H 1.088233 2.197931 3.521198 3.885034 3.477803 8 H 2.152091 1.107697 2.178987 3.353978 3.888253 9 H 3.317472 2.181349 1.109274 2.157327 3.470386 10 H 3.899798 3.511488 2.176375 1.101493 2.179883 11 H 2.935815 3.181973 2.847686 2.189383 1.106665 12 H 2.132229 3.495809 4.017083 3.401756 2.211846 13 H 3.354478 3.963289 3.503314 2.179517 1.108053 14 H 3.080978 3.034379 2.176425 1.114559 2.158765 15 H 3.316151 2.171029 1.107448 2.163194 3.001478 16 H 2.116379 1.115877 2.176879 3.316494 3.416148 6 7 8 9 10 6 C 0.000000 7 H 2.128233 0.000000 8 H 3.332917 2.423589 0.000000 9 H 3.811645 4.115602 2.286163 0.000000 10 H 3.446876 4.964664 4.259392 2.605524 0.000000 11 H 2.133186 3.925225 4.269354 3.895486 2.528364 12 H 1.084171 2.508828 4.243246 4.848791 4.285397 13 H 2.160113 4.262950 4.881735 4.297955 2.509889 14 H 2.751429 3.984546 3.535185 2.373566 1.769004 15 H 3.616281 4.257049 2.855348 1.762890 2.378758 16 H 3.048658 2.637539 1.763510 2.899676 4.086792 11 12 13 14 15 11 H 0.000000 12 H 2.779196 0.000000 13 H 1.780824 2.411681 0.000000 14 H 3.089208 3.504624 2.467825 0.000000 15 H 2.895824 4.684496 3.959239 3.054842 0.000000 16 H 3.328563 3.990960 4.519489 3.980818 2.263826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279006 1.429229 -0.162359 2 6 0 -1.395717 0.472746 0.143808 3 6 0 -1.036743 -1.024405 0.055058 4 6 0 0.417893 -1.316236 -0.323040 5 6 0 1.399150 -0.316479 0.311570 6 6 0 1.010994 1.085108 -0.066856 7 1 0 -0.592645 2.433200 -0.441510 8 1 0 -2.268531 0.683576 -0.504837 9 1 0 -1.699343 -1.523550 -0.681356 10 1 0 0.689113 -2.346628 -0.043722 11 1 0 1.386899 -0.402806 1.414795 12 1 0 1.822231 1.781203 -0.247889 13 1 0 2.432231 -0.540933 -0.020313 14 1 0 0.537454 -1.257751 -1.429623 15 1 0 -1.262105 -1.506297 1.026363 16 1 0 -1.744727 0.700212 1.179005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6521145 4.5540994 2.5470719 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3131243943 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000130 -0.000340 -0.004279 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(RPM6) = -0.259798874802E-02 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527494 0.001747493 0.000157427 2 6 -0.001020297 -0.001308444 0.001336888 3 6 0.001795413 -0.000702235 0.000960552 4 6 -0.003834310 0.001365411 -0.004972981 5 6 -0.001287895 -0.000618657 -0.002856201 6 6 0.002123377 -0.001845938 0.001445086 7 1 0.000284699 0.000424332 0.000085137 8 1 -0.000471452 0.000829610 -0.001113728 9 1 -0.001090297 -0.000766030 0.000468850 10 1 0.000947272 0.000637249 0.001129923 11 1 0.000650185 0.001214256 0.001079467 12 1 -0.000112007 0.000025696 -0.000526771 13 1 0.000396272 -0.000650331 0.001269505 14 1 0.000893331 -0.000764594 0.002401317 15 1 -0.000532354 -0.000278002 0.000261503 16 1 0.000730569 0.000690182 -0.001125975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004972981 RMS 0.001417395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416823 RMS 0.000701743 Search for a local minimum. Step number 28 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 DE= -1.09D-04 DEPred=-7.28D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.5227D+00 4.6387D-01 Trust test= 1.50D+00 RLast= 1.55D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00090 0.00170 0.00742 0.01685 0.02104 Eigenvalues --- 0.03037 0.03505 0.03773 0.04291 0.04806 Eigenvalues --- 0.06148 0.07099 0.07331 0.08467 0.09195 Eigenvalues --- 0.09910 0.10186 0.10773 0.12087 0.12503 Eigenvalues --- 0.13262 0.15885 0.16060 0.18596 0.19441 Eigenvalues --- 0.21281 0.26744 0.29316 0.30709 0.33519 Eigenvalues --- 0.33775 0.33861 0.34071 0.34538 0.36203 Eigenvalues --- 0.39370 0.41371 0.43025 0.44092 0.45622 Eigenvalues --- 0.51162 0.59602 Use linear search instead of GDIIS. RFO step: Lambda=-1.96760545D-03 EMin=-8.95657641D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10978589 RMS(Int)= 0.02648923 Iteration 2 RMS(Cart)= 0.02828020 RMS(Int)= 0.00251998 Iteration 3 RMS(Cart)= 0.00064745 RMS(Int)= 0.00244688 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00244688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83814 -0.00162 0.00000 -0.00623 -0.00742 2.83072 R2 2.52944 -0.00205 0.00000 -0.01098 -0.00996 2.51948 R3 2.05646 -0.00051 0.00000 0.00290 0.00290 2.05936 R4 2.91423 -0.00095 0.00000 -0.00171 -0.00415 2.91008 R5 2.09324 -0.00018 0.00000 0.00583 0.00583 2.09907 R6 2.10870 -0.00138 0.00000 -0.01303 -0.01303 2.09567 R7 2.89325 0.00184 0.00000 0.01661 0.01564 2.90889 R8 2.09622 -0.00101 0.00000 -0.00647 -0.00647 2.08975 R9 2.09277 0.00005 0.00000 -0.00541 -0.00541 2.08736 R10 2.90619 -0.00079 0.00000 -0.00352 -0.00212 2.90407 R11 2.08152 0.00140 0.00000 0.02024 0.02024 2.10175 R12 2.10621 -0.00242 0.00000 -0.02411 -0.02411 2.08211 R13 2.83982 -0.00091 0.00000 -0.01484 -0.01248 2.82735 R14 2.09129 0.00104 0.00000 0.01246 0.01246 2.10375 R15 2.09392 -0.00113 0.00000 -0.01196 -0.01196 2.08196 R16 2.04879 0.00027 0.00000 0.01070 0.01070 2.05949 A1 2.13923 0.00066 0.00000 0.03048 0.02286 2.16209 A2 2.01036 -0.00032 0.00000 -0.00952 -0.00626 2.00410 A3 2.13323 -0.00034 0.00000 -0.01969 -0.01644 2.11679 A4 2.01913 -0.00033 0.00000 0.00536 -0.00453 2.01461 A5 1.92334 -0.00011 0.00000 -0.02697 -0.02470 1.89864 A6 1.86696 0.00079 0.00000 0.03411 0.03878 1.90574 A7 1.91187 0.00002 0.00000 0.00362 0.00683 1.91869 A8 1.83174 0.00007 0.00000 0.00577 0.00455 1.83630 A9 2.00470 -0.00042 0.00000 -0.00585 -0.01472 1.98998 A10 1.91347 -0.00063 0.00000 -0.01398 -0.01115 1.90233 A11 1.90138 -0.00033 0.00000 0.00221 0.00620 1.90759 A12 1.89421 0.00040 0.00000 0.01168 0.01439 1.90860 A13 1.83890 0.00031 0.00000 0.01573 0.01382 1.85272 A14 1.96102 -0.00010 0.00000 0.00377 -0.00272 1.95830 A15 1.92797 -0.00014 0.00000 -0.02512 -0.02310 1.90486 A16 1.91464 -0.00083 0.00000 -0.01643 -0.01519 1.89945 A17 1.92450 -0.00008 0.00000 -0.01658 -0.01444 1.91006 A18 1.88298 0.00110 0.00000 0.04504 0.04620 1.92918 A19 1.84880 0.00008 0.00000 0.01136 0.01040 1.85920 A20 1.91516 -0.00087 0.00000 0.01306 0.01058 1.92573 A21 1.93221 -0.00043 0.00000 -0.02653 -0.02624 1.90597 A22 1.91729 0.00037 0.00000 0.00277 0.00350 1.92079 A23 1.89751 0.00098 0.00000 0.01169 0.01215 1.90966 A24 1.93298 0.00056 0.00000 0.01298 0.01399 1.94697 A25 1.86827 -0.00059 0.00000 -0.01473 -0.01524 1.85303 A26 2.10212 0.00085 0.00000 0.03401 0.03023 2.13235 A27 2.14617 -0.00055 0.00000 -0.01607 -0.01426 2.13191 A28 2.03488 -0.00030 0.00000 -0.01786 -0.01604 2.01884 A29 3.88609 0.00046 0.00000 0.03946 0.03425 3.92034 A30 3.90609 -0.00074 0.00000 -0.00364 -0.00852 3.89757 A31 4.16228 0.00012 0.00000 -0.00192 -0.00130 4.16098 A32 4.14190 -0.00042 0.00000 0.01269 0.01371 4.15561 D1 -0.38744 -0.00002 0.00000 0.22365 0.22449 -0.16296 D2 -2.56776 0.00030 0.00000 0.23727 0.23909 -2.32867 D3 1.73346 -0.00015 0.00000 0.22558 0.22579 1.95925 D4 2.78262 0.00003 0.00000 0.17451 0.17451 2.95713 D5 0.60230 0.00036 0.00000 0.18813 0.18912 0.79142 D6 -1.37966 -0.00010 0.00000 0.17643 0.17581 -1.20385 D7 0.03885 0.00048 0.00000 -0.00996 -0.01010 0.02875 D8 -3.09772 0.00009 0.00000 -0.02890 -0.02932 -3.12704 D9 -3.13320 0.00042 0.00000 0.04286 0.04320 -3.09000 D10 0.01342 0.00003 0.00000 0.02391 0.02397 0.03739 D11 0.00867 -0.00060 0.00000 -0.28283 -0.28123 -0.27256 D12 -2.12922 -0.00034 0.00000 -0.28314 -0.28114 -2.41037 D13 2.14996 -0.00018 0.00000 -0.29552 -0.29494 1.85502 D14 2.19489 -0.00099 0.00000 -0.31213 -0.31227 1.88262 D15 0.05700 -0.00072 0.00000 -0.31244 -0.31219 -0.25519 D16 -1.94701 -0.00057 0.00000 -0.32482 -0.32598 -2.27299 D17 0.65342 0.00076 0.00000 0.15937 0.15822 0.81165 D18 2.81048 0.00048 0.00000 0.12191 0.12131 2.93179 D19 -1.44100 0.00000 0.00000 0.11127 0.11206 -1.32895 D20 2.80167 -0.00005 0.00000 0.14600 0.14435 2.94602 D21 -1.32446 -0.00033 0.00000 0.10854 0.10744 -1.21703 D22 0.70724 -0.00081 0.00000 0.09791 0.09819 0.80542 D23 -0.97376 0.00016 0.00000 0.05012 0.05148 -0.92228 D24 1.12072 0.00054 0.00000 0.05628 0.05660 1.17732 D25 -3.10279 -0.00022 0.00000 0.02368 0.02453 -3.07827 D26 -3.13275 0.00047 0.00000 0.09231 0.09330 -3.03944 D27 -1.03827 0.00085 0.00000 0.09846 0.09842 -0.93985 D28 1.02140 0.00010 0.00000 0.06586 0.06635 1.08776 D29 1.13894 -0.00020 0.00000 0.06234 0.06246 1.20140 D30 -3.04977 0.00018 0.00000 0.06849 0.06758 -2.98219 D31 -0.99009 -0.00057 0.00000 0.03589 0.03551 -0.95459 D32 0.64541 -0.00028 0.00000 -0.12373 -0.12460 0.52081 D33 -2.50090 0.00008 0.00000 -0.10596 -0.10654 -2.60744 D34 -1.47009 0.00017 0.00000 -0.10651 -0.10648 -1.57657 D35 1.66679 0.00054 0.00000 -0.08874 -0.08843 1.57836 D36 2.76505 -0.00003 0.00000 -0.10314 -0.10352 2.66153 D37 -0.38126 0.00034 0.00000 -0.08537 -0.08546 -0.46672 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.487155 0.001800 NO RMS Displacement 0.131266 0.001200 NO Predicted change in Energy=-1.969408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322557 0.361758 -0.286146 2 6 0 0.095473 0.039544 0.073352 3 6 0 1.009865 1.255504 0.311605 4 6 0 0.438148 2.582766 -0.218498 5 6 0 -1.034257 2.779295 0.175273 6 6 0 -1.843874 1.587487 -0.227997 7 1 0 -1.912606 -0.488533 -0.627383 8 1 0 0.526674 -0.609140 -0.718550 9 1 0 1.991938 1.065205 -0.159798 10 1 0 1.043736 3.425959 0.180601 11 1 0 -1.103148 2.917617 1.277754 12 1 0 -2.884136 1.787991 -0.483710 13 1 0 -1.425385 3.705516 -0.275203 14 1 0 0.551655 2.606493 -1.314182 15 1 0 1.203647 1.359969 1.394029 16 1 0 0.106691 -0.578626 0.993995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497955 0.000000 3 C 2.568323 1.539947 0.000000 4 C 2.835055 2.582747 1.539317 0.000000 5 C 2.478006 2.965284 2.553226 1.536768 0.000000 6 C 1.333253 2.499600 2.923219 2.489638 1.496167 7 H 1.089768 2.191410 3.530468 3.889230 3.477709 8 H 2.132902 1.110782 2.184397 3.232051 3.836264 9 H 3.390675 2.168622 1.105849 2.172718 3.494028 10 H 3.899554 3.518310 2.174669 1.112201 2.176294 11 H 3.004387 3.342241 2.856727 2.174049 1.113258 12 H 2.124077 3.499350 4.009902 3.426306 2.199772 13 H 3.345357 3.984200 3.503905 2.176359 1.101724 14 H 3.099736 2.953401 2.162940 1.101803 2.182533 15 H 3.193920 2.171580 1.104584 2.163670 2.916859 16 H 2.136781 1.108983 2.155322 3.402118 3.639739 6 7 8 9 10 6 C 0.000000 7 H 2.115205 0.000000 8 H 3.268839 2.443961 0.000000 9 H 3.871806 4.228262 2.294043 0.000000 10 H 3.447496 4.971523 4.166275 2.566733 0.000000 11 H 2.141309 3.985803 4.368016 3.882982 2.463995 12 H 1.089833 2.479329 4.175525 4.939983 4.307252 13 H 2.159493 4.236917 4.756401 4.320030 2.526355 14 H 2.820768 4.015403 3.270427 2.404700 1.774273 15 H 3.459786 4.148988 2.966256 1.767108 2.401311 16 H 3.160698 2.591244 1.763556 2.754556 4.192417 11 12 13 14 15 11 H 0.000000 12 H 2.747858 0.000000 13 H 1.770959 2.418332 0.000000 14 H 3.090842 3.628262 2.489180 0.000000 15 H 2.785874 4.518747 3.898684 3.051774 0.000000 16 H 3.710518 4.090175 4.723557 3.958618 2.263071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447276 1.386860 -0.114848 2 6 0 -1.464487 0.301314 0.060482 3 6 0 -0.898186 -1.128292 0.143940 4 6 0 0.558083 -1.254489 -0.338608 5 6 0 1.459904 -0.154331 0.242793 6 6 0 0.868582 1.194913 -0.018731 7 1 0 -0.860305 2.366849 -0.352805 8 1 0 -2.204549 0.367874 -0.765177 9 1 0 -1.540776 -1.805185 -0.449184 10 1 0 0.954381 -2.251413 -0.045215 11 1 0 1.562294 -0.306996 1.340769 12 1 0 1.583629 2.008606 -0.138506 13 1 0 2.475915 -0.238801 -0.174797 14 1 0 0.571752 -1.223543 -1.439891 15 1 0 -0.957992 -1.484230 1.187893 16 1 0 -2.044067 0.490984 0.986741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6863122 4.5278195 2.5289955 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2841510898 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998218 0.002581 -0.003505 -0.059511 Ang= 6.84 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(RPM6) = -0.379099057005E-02 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971807 -0.003600387 -0.001055846 2 6 0.001711162 -0.000832705 -0.000968810 3 6 -0.002194090 0.002608214 -0.000676778 4 6 0.004878502 0.000418982 0.003401947 5 6 0.004545941 -0.001609596 0.003015934 6 6 -0.004546299 0.004011577 -0.000977508 7 1 0.000091246 -0.000642989 0.001603869 8 1 0.000131026 0.001248842 -0.000194732 9 1 0.000415822 0.000658939 0.000294104 10 1 -0.001299876 -0.001894113 -0.001844267 11 1 -0.000974022 -0.000075266 -0.001143953 12 1 0.000910070 -0.000387718 0.000298161 13 1 -0.001168503 0.001182915 -0.001133593 14 1 -0.001707906 0.000863895 -0.002297522 15 1 -0.000051781 -0.000275865 0.001249235 16 1 -0.001713098 -0.001674726 0.000429760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878502 RMS 0.001910178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910338 RMS 0.000941277 Search for a local minimum. Step number 29 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 29 DE= -1.19D-03 DEPred=-1.97D-03 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.5227D+00 3.0243D+00 Trust test= 6.06D-01 RLast= 1.01D+00 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00232 0.00745 0.02113 0.02236 Eigenvalues --- 0.03221 0.03832 0.03872 0.04751 0.05046 Eigenvalues --- 0.06180 0.07066 0.07498 0.09020 0.09933 Eigenvalues --- 0.10087 0.10504 0.10892 0.12016 0.13000 Eigenvalues --- 0.13668 0.15984 0.16109 0.18872 0.21193 Eigenvalues --- 0.21542 0.27370 0.30541 0.33323 0.33710 Eigenvalues --- 0.33791 0.33881 0.34075 0.35368 0.36435 Eigenvalues --- 0.39459 0.43225 0.43690 0.45168 0.47068 Eigenvalues --- 0.51711 0.66764 RFO step: Lambda=-1.53012396D-03 EMin= 4.16808771D-04 Quartic linear search produced a step of 0.57798. Iteration 1 RMS(Cart)= 0.10930818 RMS(Int)= 0.02770247 Iteration 2 RMS(Cart)= 0.03066452 RMS(Int)= 0.00417040 Iteration 3 RMS(Cart)= 0.00072054 RMS(Int)= 0.00411977 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00411977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83072 0.00000 -0.00429 -0.00360 -0.00913 2.82160 R2 2.51948 0.00391 -0.00576 0.00778 0.00490 2.52438 R3 2.05936 -0.00005 0.00168 -0.00093 0.00075 2.06011 R4 2.91008 0.00154 -0.00240 0.00347 -0.00334 2.90674 R5 2.09907 -0.00054 0.00337 -0.00272 0.00065 2.09973 R6 2.09567 0.00127 -0.00753 -0.00085 -0.00838 2.08730 R7 2.90889 -0.00152 0.00904 -0.00406 0.00231 2.91120 R8 2.08975 0.00013 -0.00374 -0.00251 -0.00625 2.08350 R9 2.08736 0.00119 -0.00313 0.00467 0.00154 2.08890 R10 2.90407 -0.00014 -0.00123 -0.00411 -0.00389 2.90018 R11 2.10175 -0.00281 0.01170 -0.00806 0.00364 2.10539 R12 2.08211 0.00213 -0.01393 0.00203 -0.01190 2.07021 R13 2.82735 0.00148 -0.00721 0.00466 0.00193 2.82927 R14 2.10375 -0.00108 0.00720 -0.00170 0.00550 2.10925 R15 2.08196 0.00187 -0.00691 0.00746 0.00054 2.08250 R16 2.05949 -0.00101 0.00618 -0.00311 0.00307 2.06256 A1 2.16209 -0.00090 0.01321 0.00221 0.00445 2.16654 A2 2.00410 -0.00022 -0.00362 -0.00795 -0.00643 1.99767 A3 2.11679 0.00113 -0.00950 0.00613 0.00180 2.11859 A4 2.01461 0.00037 -0.00262 -0.01039 -0.02955 1.98506 A5 1.89864 0.00013 -0.01428 -0.00125 -0.01226 1.88638 A6 1.90574 -0.00184 0.02241 -0.00194 0.02822 1.93395 A7 1.91869 -0.00060 0.00394 -0.00860 -0.00087 1.91782 A8 1.83630 0.00043 0.00263 0.00336 0.00366 1.83996 A9 1.98998 0.00088 -0.00851 -0.01606 -0.04050 1.94948 A10 1.90233 -0.00007 -0.00644 -0.00605 -0.00736 1.89496 A11 1.90759 -0.00085 0.00358 -0.00015 0.01057 1.91815 A12 1.90860 -0.00068 0.00832 -0.00005 0.01263 1.92123 A13 1.85272 0.00040 0.00799 0.00481 0.00917 1.86189 A14 1.95830 -0.00079 -0.00157 -0.03004 -0.04257 1.91573 A15 1.90486 0.00027 -0.01335 0.00675 -0.00257 1.90229 A16 1.89945 0.00157 -0.00878 0.01496 0.00877 1.90822 A17 1.91006 0.00038 -0.00835 0.01201 0.00730 1.91736 A18 1.92918 -0.00126 0.02670 -0.00310 0.02520 1.95438 A19 1.85920 -0.00011 0.00601 0.00116 0.00545 1.86466 A20 1.92573 0.00138 0.00611 -0.00347 -0.00142 1.92432 A21 1.90597 0.00049 -0.01516 0.00603 -0.00816 1.89781 A22 1.92079 -0.00021 0.00202 0.01060 0.01372 1.93451 A23 1.90966 -0.00074 0.00702 0.00989 0.01701 1.92667 A24 1.94697 -0.00104 0.00808 -0.00684 0.00351 1.95048 A25 1.85303 0.00008 -0.00881 -0.01626 -0.02567 1.82736 A26 2.13235 -0.00122 0.01747 -0.00383 0.00854 2.14089 A27 2.13191 0.00041 -0.00824 -0.00086 -0.00684 2.12507 A28 2.01884 0.00081 -0.00927 0.00443 -0.00255 2.01629 A29 3.92034 -0.00147 0.01980 -0.01233 -0.00133 3.91901 A30 3.89757 0.00004 -0.00492 -0.01621 -0.02994 3.86763 A31 4.16098 -0.00080 -0.00075 -0.01775 -0.01847 4.14251 A32 4.15561 -0.00035 0.00792 -0.01338 -0.00342 4.15219 D1 -0.16296 0.00000 0.12975 0.06688 0.19598 0.03302 D2 -2.32867 0.00041 0.13819 0.08691 0.22710 -2.10157 D3 1.95925 0.00080 0.13050 0.08463 0.21446 2.17370 D4 2.95713 0.00040 0.10086 0.08817 0.18783 -3.13822 D5 0.79142 0.00081 0.10931 0.10820 0.21895 1.01037 D6 -1.20385 0.00120 0.10162 0.10592 0.20630 -0.99754 D7 0.02875 0.00013 -0.00584 0.01583 0.00889 0.03765 D8 -3.12704 0.00015 -0.01695 -0.00783 -0.02532 3.13082 D9 -3.09000 -0.00028 0.02497 -0.00661 0.01768 -3.07232 D10 0.03739 -0.00025 0.01385 -0.03027 -0.01654 0.02085 D11 -0.27256 -0.00033 -0.16255 -0.13295 -0.29211 -0.56467 D12 -2.41037 -0.00001 -0.16249 -0.11726 -0.27603 -2.68640 D13 1.85502 0.00002 -0.17047 -0.11957 -0.28870 1.56632 D14 1.88262 -0.00036 -0.18049 -0.14938 -0.33014 1.55248 D15 -0.25519 -0.00003 -0.18044 -0.13368 -0.31406 -0.56925 D16 -2.27299 -0.00001 -0.18841 -0.13599 -0.32673 -2.59972 D17 0.81165 0.00020 0.09145 0.12477 0.21355 1.02520 D18 2.93179 0.00034 0.07011 0.12489 0.19403 3.12582 D19 -1.32895 0.00122 0.06477 0.13821 0.20398 -1.12496 D20 2.94602 0.00021 0.08343 0.10569 0.18566 3.13167 D21 -1.21703 0.00035 0.06210 0.10581 0.16613 -1.05090 D22 0.80542 0.00123 0.05675 0.11913 0.17609 0.98151 D23 -0.92228 -0.00048 0.02975 -0.04656 -0.01323 -0.93551 D24 1.17732 -0.00022 0.03271 -0.03269 0.00170 1.17902 D25 -3.07827 0.00004 0.01418 -0.04281 -0.02626 -3.10453 D26 -3.03944 -0.00055 0.05393 -0.04356 0.01249 -3.02695 D27 -0.93985 -0.00030 0.05689 -0.02969 0.02742 -0.91243 D28 1.08776 -0.00003 0.03835 -0.03981 -0.00054 1.08722 D29 1.20140 0.00010 0.03610 -0.05036 -0.01416 1.18724 D30 -2.98219 0.00035 0.03906 -0.03650 0.00077 -2.98142 D31 -0.95459 0.00062 0.02052 -0.04661 -0.02719 -0.98178 D32 0.52081 0.00026 -0.07201 -0.02216 -0.09455 0.42626 D33 -2.60744 0.00024 -0.06158 0.00010 -0.06227 -2.66971 D34 -1.57657 -0.00074 -0.06154 -0.03371 -0.09438 -1.67095 D35 1.57836 -0.00076 -0.05111 -0.01145 -0.06211 1.51626 D36 2.66153 0.00025 -0.05983 -0.01578 -0.07547 2.58606 D37 -0.46672 0.00023 -0.04940 0.00648 -0.04319 -0.50991 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.499622 0.001800 NO RMS Displacement 0.132959 0.001200 NO Predicted change in Energy=-1.016442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319738 0.357967 -0.237429 2 6 0 0.120026 0.041416 -0.000165 3 6 0 0.964655 1.262927 0.400464 4 6 0 0.447430 2.554627 -0.260786 5 6 0 -1.012971 2.796199 0.144427 6 6 0 -1.840944 1.585138 -0.154504 7 1 0 -1.930136 -0.500302 -0.518936 8 1 0 0.530229 -0.414147 -0.926880 9 1 0 2.010691 1.078894 0.104590 10 1 0 1.078903 3.410162 0.071746 11 1 0 -1.048199 3.031890 1.234855 12 1 0 -2.898770 1.774117 -0.345745 13 1 0 -1.413033 3.696520 -0.349339 14 1 0 0.564064 2.477640 -1.347341 15 1 0 0.961528 1.378366 1.499817 16 1 0 0.228129 -0.732610 0.780366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493124 0.000000 3 C 2.538564 1.538178 0.000000 4 C 2.819351 2.547812 1.540539 0.000000 5 C 2.486945 2.982184 2.515448 1.534707 0.000000 6 C 1.335845 2.500460 2.878053 2.487541 1.497187 7 H 1.090165 2.183059 3.511992 3.879698 3.485422 8 H 2.119877 1.111127 2.182463 3.043707 3.719608 9 H 3.424685 2.159155 1.102543 2.180612 3.477536 10 H 3.894221 3.503294 2.175253 1.114126 2.181323 11 H 3.064510 3.439908 2.806603 2.168324 1.116166 12 H 2.123807 3.497829 3.967895 3.437073 2.200263 13 H 3.341730 3.978942 3.483960 2.184739 1.102012 14 H 3.045264 2.819085 2.165831 1.095506 2.194058 15 H 3.043585 2.178418 1.105401 2.178900 2.783160 16 H 2.149688 1.104550 2.160778 3.455143 3.794370 6 7 8 9 10 6 C 0.000000 7 H 2.118921 0.000000 8 H 3.196274 2.495443 0.000000 9 H 3.893392 4.291010 2.341980 0.000000 10 H 3.450711 4.969402 3.990443 2.510800 0.000000 11 H 2.156816 4.041037 4.363451 3.801119 2.453666 12 H 1.091459 2.478151 4.109045 4.978850 4.321206 13 H 2.163100 4.231959 4.583383 4.333578 2.543434 14 H 2.829043 3.971830 2.922391 2.481395 1.774391 15 H 3.260887 3.995808 3.047618 1.771181 2.486234 16 H 3.244534 2.529874 1.762774 2.629781 4.288183 11 12 13 14 15 11 H 0.000000 12 H 2.739508 0.000000 13 H 1.756276 2.429621 0.000000 14 H 3.094241 3.672787 2.527961 0.000000 15 H 2.615980 4.297048 3.798915 3.077773 0.000000 16 H 4.000879 4.162848 4.856628 3.865966 2.347701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589772 1.328439 -0.087068 2 6 0 -1.491950 0.140798 -0.016339 3 6 0 -0.754013 -1.182308 0.249800 4 6 0 0.653490 -1.185383 -0.376448 5 6 0 1.478184 -0.023969 0.194798 6 6 0 0.739776 1.267650 0.027338 7 1 0 -1.101106 2.273309 -0.272048 8 1 0 -2.051629 0.075347 -0.973981 9 1 0 -1.354520 -2.008866 -0.164683 10 1 0 1.151985 -2.154101 -0.143286 11 1 0 1.675515 -0.221828 1.275417 12 1 0 1.363617 2.160692 -0.040341 13 1 0 2.476878 0.013332 -0.269583 14 1 0 0.565385 -1.128243 -1.466909 15 1 0 -0.679431 -1.359199 1.338404 16 1 0 -2.260981 0.278196 0.764523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7416364 4.5340998 2.5611815 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5667039581 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998736 0.002772 -0.003810 -0.050042 Ang= 5.76 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(RPM6) = -0.474300417599E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004577666 -0.002283963 0.000372488 2 6 0.004081857 0.000578108 -0.001827618 3 6 -0.000343366 0.000578000 -0.002885447 4 6 0.007560331 0.001457531 0.010257038 5 6 0.002798173 0.000958390 0.003818309 6 6 -0.004078949 0.002567390 -0.003049512 7 1 -0.000598130 -0.000158273 0.001670903 8 1 0.000871394 0.000379513 -0.000249460 9 1 0.002223482 0.001303194 0.000657192 10 1 -0.002298718 -0.002172312 -0.002437687 11 1 -0.001883728 -0.001978749 -0.001921165 12 1 0.001453267 -0.000417099 0.001338280 13 1 -0.000948742 0.000319848 -0.002638993 14 1 -0.002040382 0.000859145 -0.004455150 15 1 -0.000380247 0.000209626 -0.000006844 16 1 -0.001838577 -0.002200349 0.001357665 ------------------------------------------------------------------- Cartesian Forces: Max 0.010257038 RMS 0.002742915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005129536 RMS 0.001377714 Search for a local minimum. Step number 30 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -9.52D-04 DEPred=-1.02D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 4.2426D+00 3.1259D+00 Trust test= 9.37D-01 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00335 0.00759 0.02013 0.02280 Eigenvalues --- 0.03418 0.03852 0.03895 0.04651 0.05465 Eigenvalues --- 0.06400 0.07059 0.07572 0.08839 0.09633 Eigenvalues --- 0.10033 0.10260 0.10742 0.11726 0.12939 Eigenvalues --- 0.13684 0.15923 0.16106 0.18178 0.20510 Eigenvalues --- 0.21475 0.27358 0.30501 0.32133 0.33553 Eigenvalues --- 0.33798 0.33887 0.34073 0.34962 0.36151 Eigenvalues --- 0.39360 0.43063 0.43718 0.45672 0.47391 Eigenvalues --- 0.53305 0.63335 RFO step: Lambda=-8.88218614D-04 EMin= 7.23191562D-04 Quartic linear search produced a step of -0.01202. Iteration 1 RMS(Cart)= 0.04588037 RMS(Int)= 0.00109293 Iteration 2 RMS(Cart)= 0.00133632 RMS(Int)= 0.00022526 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00022526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82160 0.00513 0.00011 0.00113 0.00112 2.82272 R2 2.52438 0.00188 -0.00006 -0.00172 -0.00177 2.52261 R3 2.06011 0.00003 -0.00001 -0.00028 -0.00029 2.05982 R4 2.90674 0.00268 0.00004 0.00042 0.00031 2.90705 R5 2.09973 0.00037 -0.00001 0.00094 0.00093 2.10066 R6 2.08730 0.00232 0.00010 -0.00051 -0.00041 2.08689 R7 2.91120 -0.00145 -0.00003 -0.00179 -0.00174 2.90945 R8 2.08350 0.00172 0.00008 0.00034 0.00042 2.08392 R9 2.08890 0.00002 -0.00002 0.00087 0.00085 2.08976 R10 2.90018 0.00168 0.00005 0.00254 0.00264 2.90282 R11 2.10539 -0.00370 -0.00004 -0.00730 -0.00735 2.09804 R12 2.07021 0.00414 0.00014 0.00341 0.00355 2.07376 R13 2.82927 0.00118 -0.00002 0.00188 0.00198 2.83126 R14 2.10925 -0.00224 -0.00007 -0.00270 -0.00277 2.10648 R15 2.08250 0.00179 -0.00001 0.00474 0.00473 2.08723 R16 2.06256 -0.00172 -0.00004 -0.00354 -0.00357 2.05899 A1 2.16654 -0.00129 -0.00005 -0.00011 -0.00098 2.16556 A2 1.99767 0.00092 0.00008 -0.00006 0.00041 1.99808 A3 2.11859 0.00037 -0.00002 0.00038 0.00075 2.11934 A4 1.98506 0.00074 0.00036 -0.00504 -0.00554 1.97952 A5 1.88638 0.00026 0.00015 -0.00223 -0.00188 1.88451 A6 1.93395 -0.00235 -0.00034 -0.00231 -0.00225 1.93170 A7 1.91782 -0.00049 0.00001 -0.00572 -0.00560 1.91223 A8 1.83996 0.00068 -0.00004 0.00563 0.00543 1.84539 A9 1.94948 0.00047 0.00049 0.00003 -0.00005 1.94943 A10 1.89496 0.00142 0.00009 0.00148 0.00182 1.89679 A11 1.91815 -0.00036 -0.00013 -0.00599 -0.00587 1.91228 A12 1.92123 -0.00062 -0.00015 0.00160 0.00157 1.92280 A13 1.86189 -0.00028 -0.00011 0.00146 0.00119 1.86308 A14 1.91573 0.00012 0.00051 0.00147 0.00155 1.91728 A15 1.90229 0.00066 0.00003 0.00552 0.00567 1.90795 A16 1.90822 0.00144 -0.00011 0.00232 0.00235 1.91057 A17 1.91736 0.00051 -0.00009 0.00168 0.00182 1.91918 A18 1.95438 -0.00265 -0.00030 -0.01038 -0.01069 1.94370 A19 1.86466 0.00000 -0.00007 -0.00026 -0.00040 1.86426 A20 1.92432 0.00238 0.00002 0.01776 0.01733 1.94165 A21 1.89781 0.00082 0.00010 0.00821 0.00832 1.90613 A22 1.93451 -0.00067 -0.00016 -0.00513 -0.00502 1.92949 A23 1.92667 -0.00226 -0.00020 -0.00682 -0.00706 1.91961 A24 1.95048 -0.00138 -0.00004 -0.01099 -0.01091 1.93957 A25 1.82736 0.00103 0.00031 -0.00387 -0.00366 1.82370 A26 2.14089 -0.00092 -0.00010 0.00385 0.00313 2.14402 A27 2.12507 0.00045 0.00008 -0.00274 -0.00245 2.12263 A28 2.01629 0.00050 0.00003 -0.00028 -0.00003 2.01626 A29 3.91901 -0.00162 0.00002 -0.00734 -0.00779 3.91122 A30 3.86763 0.00012 0.00036 -0.00596 -0.00592 3.86171 A31 4.14251 -0.00025 0.00022 -0.00805 -0.00790 4.13461 A32 4.15219 0.00076 0.00004 0.00230 0.00237 4.15456 D1 0.03302 0.00064 -0.00236 0.09157 0.08907 0.12209 D2 -2.10157 0.00059 -0.00273 0.10385 0.10117 -2.00039 D3 2.17370 0.00089 -0.00258 0.09962 0.09696 2.27067 D4 -3.13822 0.00054 -0.00226 0.09961 0.09717 -3.04105 D5 1.01037 0.00049 -0.00263 0.11189 0.10928 1.11965 D6 -0.99754 0.00079 -0.00248 0.10766 0.10507 -0.89248 D7 0.03765 -0.00117 -0.00011 -0.03628 -0.03655 0.00110 D8 3.13082 -0.00041 0.00030 -0.01468 -0.01454 3.11628 D9 -3.07232 -0.00107 -0.00021 -0.04484 -0.04518 -3.11751 D10 0.02085 -0.00031 0.00020 -0.02325 -0.02318 -0.00233 D11 -0.56467 0.00036 0.00351 -0.07332 -0.06976 -0.63443 D12 -2.68640 -0.00013 0.00332 -0.07634 -0.07292 -2.75932 D13 1.56632 -0.00040 0.00347 -0.07561 -0.07213 1.49419 D14 1.55248 0.00084 0.00397 -0.08388 -0.08000 1.47248 D15 -0.56925 0.00036 0.00377 -0.08690 -0.08317 -0.65242 D16 -2.59972 0.00008 0.00393 -0.08617 -0.08237 -2.68209 D17 1.02520 -0.00197 -0.00257 0.00378 0.00098 1.02618 D18 3.12582 -0.00087 -0.00233 0.01015 0.00769 3.13351 D19 -1.12496 0.00030 -0.00245 0.01424 0.01175 -1.11321 D20 3.13167 -0.00029 -0.00223 0.00675 0.00432 3.13600 D21 -1.05090 0.00081 -0.00200 0.01313 0.01104 -1.03986 D22 0.98151 0.00199 -0.00212 0.01722 0.01510 0.99661 D23 -0.93551 0.00046 0.00016 0.04996 0.05015 -0.88536 D24 1.17902 -0.00033 -0.00002 0.05778 0.05779 1.23681 D25 -3.10453 0.00101 0.00032 0.05503 0.05539 -3.04914 D26 -3.02695 -0.00074 -0.00015 0.04120 0.04105 -2.98590 D27 -0.91243 -0.00153 -0.00033 0.04901 0.04869 -0.86373 D28 1.08722 -0.00020 0.00001 0.04626 0.04629 1.13351 D29 1.18724 0.00060 0.00017 0.04697 0.04706 1.23431 D30 -2.98142 -0.00019 -0.00001 0.05478 0.05471 -2.92671 D31 -0.98178 0.00115 0.00033 0.05203 0.05231 -0.92947 D32 0.42626 0.00021 0.00114 -0.03475 -0.03375 0.39251 D33 -2.66971 -0.00050 0.00075 -0.05502 -0.05445 -2.72416 D34 -1.67095 -0.00089 0.00113 -0.05203 -0.05083 -1.72178 D35 1.51626 -0.00160 0.00075 -0.07230 -0.07153 1.44473 D36 2.58606 0.00010 0.00091 -0.03628 -0.03550 2.55056 D37 -0.50991 -0.00062 0.00052 -0.05655 -0.05620 -0.56611 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.182813 0.001800 NO RMS Displacement 0.045818 0.001200 NO Predicted change in Energy=-5.074143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324770 0.351740 -0.207561 2 6 0 0.125271 0.041903 -0.027075 3 6 0 0.960058 1.257092 0.412185 4 6 0 0.463716 2.556852 -0.247120 5 6 0 -1.008125 2.798892 0.119923 6 6 0 -1.840592 1.581262 -0.142922 7 1 0 -1.948744 -0.515851 -0.422196 8 1 0 0.515341 -0.348438 -0.992052 9 1 0 2.014980 1.075214 0.147322 10 1 0 1.086279 3.407012 0.102551 11 1 0 -1.076098 3.081873 1.195963 12 1 0 -2.902509 1.764387 -0.304036 13 1 0 -1.403685 3.676227 -0.422081 14 1 0 0.598962 2.490346 -1.334106 15 1 0 0.920280 1.355337 1.512945 16 1 0 0.261501 -0.775043 0.703402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493718 0.000000 3 C 2.534598 1.538344 0.000000 4 C 2.839501 2.547143 1.539616 0.000000 5 C 2.489189 2.984490 2.517203 1.536105 0.000000 6 C 1.334906 2.499533 2.873477 2.504490 1.498237 7 H 1.090012 2.183746 3.507228 3.910515 3.488005 8 H 2.119360 1.111621 2.178848 2.999716 3.669213 9 H 3.435591 2.160820 1.102765 2.181114 3.480083 10 H 3.904359 3.502042 2.175767 1.110237 2.180972 11 H 3.079828 3.490061 2.844304 2.174664 1.114702 12 H 2.119937 3.494439 3.961028 3.458715 2.199689 13 H 3.332336 3.962581 3.483605 2.184216 1.104515 14 H 3.089253 2.815597 2.168142 1.097384 2.189093 15 H 3.001265 2.174583 1.105851 2.179430 2.782643 16 H 2.148430 1.104335 2.168492 3.470722 3.837370 6 7 8 9 10 6 C 0.000000 7 H 2.118390 0.000000 8 H 3.161516 2.534656 0.000000 9 H 3.899456 4.308938 2.360905 0.000000 10 H 3.458352 4.987543 3.953167 2.510333 0.000000 11 H 2.151487 4.040243 4.368881 3.831591 2.444819 12 H 1.089568 2.474492 4.076652 4.986018 4.332893 13 H 2.158170 4.227365 4.495048 4.333216 2.558836 14 H 2.863002 4.044701 2.860539 2.490449 1.772495 15 H 3.227282 3.934134 3.056441 1.772502 2.495223 16 H 3.269133 2.493860 1.766633 2.609092 4.304749 11 12 13 14 15 11 H 0.000000 12 H 2.705835 0.000000 13 H 1.754605 2.432189 0.000000 14 H 3.091437 3.721338 2.499740 0.000000 15 H 2.658369 4.252346 3.812043 3.081750 0.000000 16 H 4.111883 4.180262 4.883991 3.863688 2.372313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640874 1.310170 -0.070069 2 6 0 -1.495178 0.085066 -0.048199 3 6 0 -0.712416 -1.200549 0.269574 4 6 0 0.694465 -1.179448 -0.355451 5 6 0 1.480800 0.030823 0.170419 6 6 0 0.690368 1.295559 0.027685 7 1 0 -1.191380 2.242557 -0.195463 8 1 0 -1.981702 -0.011671 -1.043005 9 1 0 -1.283700 -2.064523 -0.108945 10 1 0 1.226009 -2.118842 -0.095402 11 1 0 1.740256 -0.137489 1.241360 12 1 0 1.276434 2.213033 -0.016200 13 1 0 2.456486 0.111239 -0.340976 14 1 0 0.608432 -1.155741 -1.449201 15 1 0 -0.634670 -1.325436 1.365597 16 1 0 -2.319150 0.197150 0.678482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7272932 4.5397129 2.5524752 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5163197604 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.003584 0.000386 -0.018047 Ang= 2.11 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(RPM6) = -0.544556230577E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003787152 -0.003329890 0.000698589 2 6 0.003525422 0.001387625 -0.002453490 3 6 -0.000254770 -0.000218797 -0.001791050 4 6 0.003805929 -0.000613123 0.008583576 5 6 0.001510750 0.002353268 0.002003723 6 6 -0.002444950 0.003043580 -0.001780761 7 1 -0.000383629 -0.000022736 0.000620459 8 1 0.000632155 -0.000113555 -0.000059855 9 1 0.001966409 0.001263333 0.000707019 10 1 -0.001365393 -0.001113607 -0.001706644 11 1 -0.000986130 -0.002155051 -0.001269330 12 1 0.000529466 0.000135530 0.001182767 13 1 -0.000278504 -0.000065644 -0.002210074 14 1 -0.001423287 0.000606320 -0.003721535 15 1 -0.000136362 0.000545890 -0.000069262 16 1 -0.000909954 -0.001703144 0.001265867 ------------------------------------------------------------------- Cartesian Forces: Max 0.008583576 RMS 0.002126790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004709178 RMS 0.001093840 Search for a local minimum. Step number 31 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -7.03D-04 DEPred=-5.07D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D+00 1.1251D+00 Trust test= 1.38D+00 RLast= 3.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00338 0.00874 0.01925 0.02177 Eigenvalues --- 0.03183 0.03828 0.03958 0.04433 0.04884 Eigenvalues --- 0.06181 0.07064 0.07604 0.08833 0.09298 Eigenvalues --- 0.09643 0.10109 0.10710 0.11667 0.12636 Eigenvalues --- 0.13196 0.16017 0.16130 0.18422 0.18708 Eigenvalues --- 0.21558 0.27339 0.29745 0.30526 0.33522 Eigenvalues --- 0.33787 0.33885 0.34100 0.34740 0.36140 Eigenvalues --- 0.39356 0.42115 0.43444 0.44071 0.46055 Eigenvalues --- 0.49974 0.62776 RFO step: Lambda=-6.28759334D-04 EMin= 7.54041251D-04 Quartic linear search produced a step of 1.39851. Iteration 1 RMS(Cart)= 0.08429856 RMS(Int)= 0.00366982 Iteration 2 RMS(Cart)= 0.00447183 RMS(Int)= 0.00131379 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00131378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82272 0.00471 0.00157 0.00966 0.01071 2.83343 R2 2.52261 0.00299 -0.00248 0.00518 0.00307 2.52568 R3 2.05982 0.00012 -0.00040 -0.00063 -0.00103 2.05880 R4 2.90705 0.00180 0.00044 -0.00619 -0.00680 2.90025 R5 2.10066 0.00031 0.00131 -0.00024 0.00106 2.10172 R6 2.08689 0.00198 -0.00057 0.00571 0.00515 2.09204 R7 2.90945 -0.00136 -0.00244 -0.00501 -0.00753 2.90192 R8 2.08392 0.00150 0.00059 0.00353 0.00412 2.08804 R9 2.08976 -0.00002 0.00119 0.00015 0.00134 2.09110 R10 2.90282 0.00045 0.00369 0.00095 0.00502 2.90784 R11 2.09804 -0.00216 -0.01028 -0.00211 -0.01238 2.08566 R12 2.07376 0.00347 0.00497 0.00726 0.01223 2.08598 R13 2.83126 0.00036 0.00277 0.00249 0.00622 2.83747 R14 2.10648 -0.00171 -0.00387 -0.00510 -0.00897 2.09751 R15 2.08723 0.00113 0.00661 -0.00295 0.00367 2.09090 R16 2.05899 -0.00067 -0.00500 0.00047 -0.00453 2.05446 A1 2.16556 -0.00139 -0.00136 -0.00653 -0.01227 2.15329 A2 1.99808 0.00096 0.00057 0.00631 0.00904 2.00712 A3 2.11934 0.00042 0.00105 0.00007 0.00329 2.12263 A4 1.97952 0.00056 -0.00775 -0.00113 -0.01406 1.96545 A5 1.88451 0.00014 -0.00263 0.00860 0.00734 1.89185 A6 1.93170 -0.00140 -0.00315 -0.00631 -0.00708 1.92463 A7 1.91223 -0.00012 -0.00783 0.01147 0.00453 1.91676 A8 1.84539 0.00037 0.00759 -0.00380 0.00284 1.84822 A9 1.94943 0.00000 -0.00007 -0.01544 -0.01928 1.93015 A10 1.89679 0.00127 0.00255 0.01860 0.02291 1.91969 A11 1.91228 0.00030 -0.00821 0.00747 0.00086 1.91314 A12 1.92280 -0.00047 0.00220 0.00193 0.00504 1.92784 A13 1.86308 -0.00035 0.00166 -0.00705 -0.00656 1.85652 A14 1.91728 0.00103 0.00216 0.00791 0.00745 1.92473 A15 1.90795 0.00016 0.00792 0.00901 0.01763 1.92559 A16 1.91057 0.00082 0.00329 -0.00106 0.00293 1.91350 A17 1.91918 -0.00010 0.00254 0.00005 0.00384 1.92302 A18 1.94370 -0.00203 -0.01495 -0.01413 -0.02922 1.91448 A19 1.86426 0.00013 -0.00056 -0.00169 -0.00274 1.86152 A20 1.94165 0.00153 0.02424 -0.00227 0.01940 1.96105 A21 1.90613 0.00028 0.01164 -0.00072 0.01170 1.91783 A22 1.92949 -0.00047 -0.00702 -0.00709 -0.01312 1.91637 A23 1.91961 -0.00165 -0.00987 -0.01327 -0.02281 1.89680 A24 1.93957 -0.00082 -0.01526 -0.00178 -0.01611 1.92346 A25 1.82370 0.00107 -0.00512 0.02657 0.02094 1.84464 A26 2.14402 -0.00064 0.00438 0.00464 0.00579 2.14981 A27 2.12263 0.00069 -0.00342 0.00340 0.00110 2.12373 A28 2.01626 -0.00004 -0.00004 -0.00779 -0.00672 2.00955 A29 3.91122 -0.00084 -0.01090 -0.00744 -0.02114 3.89008 A30 3.86171 0.00030 -0.00828 -0.00797 -0.01842 3.84329 A31 4.13461 0.00009 -0.01104 0.01686 0.00551 4.14012 A32 4.15456 0.00074 0.00332 0.01124 0.01486 4.16942 D1 0.12209 0.00069 0.12456 0.03506 0.15866 0.28075 D2 -2.00039 0.00038 0.14149 0.01516 0.15689 -1.84350 D3 2.27067 0.00061 0.13560 0.01819 0.15314 2.42381 D4 -3.04105 0.00037 0.13589 0.02715 0.16228 -2.87877 D5 1.11965 0.00006 0.15283 0.00725 0.16051 1.28016 D6 -0.89248 0.00028 0.14694 0.01028 0.15677 -0.73571 D7 0.00110 -0.00080 -0.05111 0.01263 -0.03875 -0.03765 D8 3.11628 -0.00037 -0.02034 0.02404 0.00368 3.11996 D9 -3.11751 -0.00047 -0.06319 0.02100 -0.04265 3.12303 D10 -0.00233 -0.00003 -0.03241 0.03241 -0.00023 -0.00255 D11 -0.63443 0.00030 -0.09755 -0.04777 -0.14487 -0.77930 D12 -2.75932 0.00002 -0.10198 -0.05284 -0.15404 -2.91336 D13 1.49419 -0.00044 -0.10087 -0.05901 -0.15973 1.33446 D14 1.47248 0.00077 -0.11188 -0.02933 -0.14172 1.33076 D15 -0.65242 0.00049 -0.11631 -0.03440 -0.15088 -0.80330 D16 -2.68209 0.00003 -0.11520 -0.04057 -0.15658 -2.83866 D17 1.02618 -0.00111 0.00137 0.02732 0.02701 1.05319 D18 3.13351 -0.00050 0.01076 0.03797 0.04801 -3.10167 D19 -1.11321 0.00022 0.01644 0.04048 0.05666 -1.05655 D20 3.13600 0.00018 0.00604 0.04190 0.04647 -3.10072 D21 -1.03986 0.00080 0.01544 0.05255 0.06747 -0.97239 D22 0.99661 0.00151 0.02111 0.05506 0.07612 1.07273 D23 -0.88536 0.00027 0.07013 0.01615 0.08676 -0.79860 D24 1.23681 -0.00062 0.08083 -0.00244 0.07876 1.31557 D25 -3.04914 0.00057 0.07746 0.02519 0.10330 -2.94583 D26 -2.98590 -0.00051 0.05740 -0.00002 0.05746 -2.92844 D27 -0.86373 -0.00140 0.06810 -0.01861 0.04946 -0.81428 D28 1.13351 -0.00021 0.06474 0.00901 0.07400 1.20751 D29 1.23431 0.00066 0.06582 0.01083 0.07625 1.31056 D30 -2.92671 -0.00023 0.07651 -0.00776 0.06825 -2.85846 D31 -0.92947 0.00096 0.07315 0.01986 0.09279 -0.83668 D32 0.39251 -0.00025 -0.04721 -0.04184 -0.08914 0.30337 D33 -2.72416 -0.00068 -0.07615 -0.05275 -0.12912 -2.85328 D34 -1.72178 -0.00050 -0.07109 -0.03049 -0.10103 -1.82282 D35 1.44473 -0.00092 -0.10003 -0.04140 -0.14101 1.30372 D36 2.55056 -0.00035 -0.04965 -0.05395 -0.10394 2.44661 D37 -0.56611 -0.00077 -0.07859 -0.06486 -0.14392 -0.71003 Item Value Threshold Converged? Maximum Force 0.004709 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.291863 0.001800 NO RMS Displacement 0.084338 0.001200 NO Predicted change in Energy=-6.905005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331007 0.342306 -0.162179 2 6 0 0.138215 0.052594 -0.087289 3 6 0 0.948293 1.243671 0.442393 4 6 0 0.488020 2.548658 -0.223425 5 6 0 -0.998778 2.805827 0.078391 6 6 0 -1.840627 1.576728 -0.109192 7 1 0 -1.967506 -0.533716 -0.282150 8 1 0 0.493894 -0.222956 -1.104401 9 1 0 2.025778 1.077532 0.262596 10 1 0 1.100408 3.396133 0.129968 11 1 0 -1.115922 3.160828 1.123501 12 1 0 -2.910044 1.756715 -0.185959 13 1 0 -1.374276 3.627406 -0.560557 14 1 0 0.639889 2.481915 -1.314744 15 1 0 0.823201 1.319629 1.539234 16 1 0 0.322328 -0.834465 0.548955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499384 0.000000 3 C 2.524514 1.534748 0.000000 4 C 2.860174 2.524130 1.535629 0.000000 5 C 2.497436 2.983370 2.522680 1.538764 0.000000 6 C 1.336532 2.497855 2.862384 2.525924 1.501527 7 H 1.089468 2.194491 3.490838 3.941331 3.495851 8 H 2.130156 1.112184 2.179460 2.908264 3.577792 9 H 3.462513 2.176193 1.104946 2.182917 3.488392 10 H 3.914459 3.486011 2.180331 1.103685 2.181216 11 H 3.105367 3.563705 2.898342 2.182107 1.109957 12 H 2.120018 3.493658 3.942689 3.489328 2.196236 13 H 3.309450 3.910357 3.475978 2.178417 1.106455 14 H 3.129019 2.767657 2.171610 1.103855 2.175079 15 H 2.913859 2.172592 1.106561 2.174816 2.768114 16 H 2.150353 1.107058 2.172979 3.474125 3.901087 6 7 8 9 10 6 C 0.000000 7 H 2.121317 0.000000 8 H 3.111156 2.613649 0.000000 9 H 3.916186 4.340414 2.430355 0.000000 10 H 3.466572 5.002565 3.871606 2.499962 0.000000 11 H 2.134034 4.043601 4.359479 3.866725 2.440204 12 H 1.087171 2.478650 4.043442 5.002483 4.344103 13 H 2.150929 4.212407 4.314060 4.328949 2.579607 14 H 2.902702 4.118106 2.716963 2.526060 1.770612 15 H 3.143149 3.813184 3.078444 1.770482 2.524825 16 H 3.305357 2.454491 1.771148 2.576719 4.321912 11 12 13 14 15 11 H 0.000000 12 H 2.627754 0.000000 13 H 1.766491 2.449161 0.000000 14 H 3.080395 3.795009 2.436761 0.000000 15 H 2.706113 4.135753 3.816262 3.087021 0.000000 16 H 4.284978 4.207439 4.900793 3.817407 2.423148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657548 1.310361 -0.043825 2 6 0 -1.486547 0.062842 -0.111720 3 6 0 -0.706359 -1.188059 0.314901 4 6 0 0.690718 -1.196653 -0.322484 5 6 0 1.487546 0.042251 0.122462 6 6 0 0.676334 1.303089 0.039971 7 1 0 -1.222155 2.241188 -0.085311 8 1 0 -1.852984 -0.058708 -1.154746 9 1 0 -1.266027 -2.097449 0.030850 10 1 0 1.232676 -2.117471 -0.045902 11 1 0 1.835943 -0.088513 1.168179 12 1 0 1.251713 2.225103 0.067748 13 1 0 2.404867 0.137329 -0.488870 14 1 0 0.596633 -1.203120 -1.422302 15 1 0 -0.614080 -1.210264 1.417384 16 1 0 -2.391457 0.168916 0.517139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126296 4.5529959 2.5523686 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5169607345 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005774 -0.000321 -0.003872 Ang= 0.80 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(RPM6) = -0.613559347968E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029257 -0.000968071 -0.000031084 2 6 0.000389391 -0.001578126 -0.000961662 3 6 0.001060602 0.000880679 -0.000431419 4 6 -0.001182217 -0.000651423 0.002505029 5 6 0.000265280 0.000157274 -0.000645343 6 6 0.000582207 0.000796202 0.000159381 7 1 0.000316034 0.000289137 -0.000136153 8 1 -0.000037112 0.000034564 0.000529532 9 1 0.000005937 0.000369577 0.000051302 10 1 0.000141957 0.000335515 -0.000051649 11 1 0.000083733 -0.000161198 0.000305357 12 1 -0.000519331 0.000294261 0.000262126 13 1 -0.000128195 0.000263713 -0.000623478 14 1 0.000203983 0.000265156 -0.001318702 15 1 0.000073201 0.000173841 0.000188606 16 1 -0.000226211 -0.000501104 0.000198158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505029 RMS 0.000666258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792714 RMS 0.000372253 Search for a local minimum. Step number 32 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 DE= -6.90D-04 DEPred=-6.91D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 5.0454D+00 2.0283D+00 Trust test= 9.99D-01 RLast= 6.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00319 0.00879 0.01913 0.02153 Eigenvalues --- 0.03140 0.03802 0.03849 0.04407 0.04772 Eigenvalues --- 0.06154 0.07035 0.07599 0.08776 0.09376 Eigenvalues --- 0.09615 0.10167 0.10750 0.11591 0.12534 Eigenvalues --- 0.13289 0.16004 0.16120 0.18245 0.18684 Eigenvalues --- 0.21670 0.27315 0.29437 0.30542 0.33534 Eigenvalues --- 0.33819 0.33899 0.34151 0.34829 0.36192 Eigenvalues --- 0.39331 0.41019 0.43454 0.44199 0.46213 Eigenvalues --- 0.49613 0.62389 RFO step: Lambda=-1.23102710D-04 EMin= 1.15652604D-03 Quartic linear search produced a step of 0.01975. Iteration 1 RMS(Cart)= 0.02145906 RMS(Int)= 0.00027215 Iteration 2 RMS(Cart)= 0.00031153 RMS(Int)= 0.00010545 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83343 0.00103 0.00021 0.00385 0.00407 2.83749 R2 2.52568 0.00113 0.00006 0.00091 0.00107 2.52675 R3 2.05880 -0.00040 -0.00002 -0.00160 -0.00162 2.05718 R4 2.90025 0.00179 -0.00013 0.00365 0.00341 2.90367 R5 2.10172 -0.00050 0.00002 -0.00203 -0.00201 2.09971 R6 2.09204 0.00048 0.00010 0.00330 0.00340 2.09544 R7 2.90192 0.00003 -0.00015 -0.00026 -0.00050 2.90142 R8 2.08804 -0.00006 0.00008 0.00055 0.00063 2.08867 R9 2.09110 0.00019 0.00003 0.00144 0.00147 2.09257 R10 2.90784 -0.00060 0.00010 -0.00120 -0.00110 2.90674 R11 2.08566 0.00032 -0.00024 -0.00069 -0.00094 2.08472 R12 2.08598 0.00132 0.00024 0.00594 0.00618 2.09217 R13 2.83747 -0.00019 0.00012 -0.00183 -0.00159 2.83588 R14 2.09751 0.00023 -0.00018 -0.00094 -0.00112 2.09639 R15 2.09090 0.00060 0.00007 0.00304 0.00312 2.09401 R16 2.05446 0.00054 -0.00009 0.00101 0.00092 2.05537 A1 2.15329 -0.00017 -0.00024 0.00230 0.00185 2.15514 A2 2.00712 0.00000 0.00018 -0.00118 -0.00091 2.00622 A3 2.12263 0.00017 0.00006 -0.00106 -0.00090 2.12173 A4 1.96545 -0.00052 -0.00028 0.00766 0.00700 1.97245 A5 1.89185 0.00009 0.00014 0.00257 0.00281 1.89465 A6 1.92463 -0.00006 -0.00014 -0.00902 -0.00898 1.91564 A7 1.91676 0.00008 0.00009 -0.00129 -0.00115 1.91560 A8 1.84822 -0.00002 0.00006 -0.00065 -0.00067 1.84755 A9 1.93015 0.00011 -0.00038 0.01346 0.01266 1.94281 A10 1.91969 0.00024 0.00045 0.00240 0.00301 1.92270 A11 1.91314 0.00013 0.00002 -0.00316 -0.00296 1.91018 A12 1.92784 -0.00012 0.00010 -0.00575 -0.00559 1.92225 A13 1.85652 -0.00006 -0.00013 -0.00195 -0.00220 1.85431 A14 1.92473 0.00054 0.00015 0.01484 0.01468 1.93941 A15 1.92559 -0.00005 0.00035 -0.00015 0.00032 1.92590 A16 1.91350 -0.00005 0.00006 -0.00026 -0.00010 1.91340 A17 1.92302 -0.00020 0.00008 -0.00428 -0.00411 1.91891 A18 1.91448 -0.00022 -0.00058 -0.00780 -0.00838 1.90610 A19 1.86152 -0.00005 -0.00005 -0.00309 -0.00323 1.85829 A20 1.96105 0.00012 0.00038 0.00300 0.00321 1.96426 A21 1.91783 -0.00021 0.00023 0.00146 0.00176 1.91959 A22 1.91637 0.00001 -0.00026 -0.00390 -0.00412 1.91225 A23 1.89680 -0.00012 -0.00045 -0.00282 -0.00325 1.89355 A24 1.92346 -0.00001 -0.00032 -0.00325 -0.00348 1.91998 A25 1.84464 0.00021 0.00041 0.00570 0.00608 1.85072 A26 2.14981 0.00028 0.00011 0.00247 0.00247 2.15228 A27 2.12373 0.00010 0.00002 0.00078 0.00083 2.12456 A28 2.00955 -0.00038 -0.00013 -0.00335 -0.00345 2.00610 A29 3.89008 -0.00058 -0.00042 -0.00135 -0.00198 3.88810 A30 3.84329 0.00023 -0.00036 0.01030 0.00970 3.85299 A31 4.14012 -0.00018 0.00011 0.00091 0.00100 4.14112 A32 4.16942 0.00022 0.00029 0.00054 0.00088 4.17030 D1 0.28075 -0.00007 0.00313 -0.02855 -0.02548 0.25527 D2 -1.84350 0.00010 0.00310 -0.03368 -0.03058 -1.87408 D3 2.42381 0.00010 0.00302 -0.02945 -0.02648 2.39733 D4 -2.87877 -0.00017 0.00321 -0.02545 -0.02228 -2.90106 D5 1.28016 0.00000 0.00317 -0.03058 -0.02738 1.25278 D6 -0.73571 0.00001 0.00310 -0.02635 -0.02328 -0.75899 D7 -0.03765 -0.00004 -0.00077 0.00463 0.00385 -0.03380 D8 3.11996 0.00000 0.00007 0.01292 0.01302 3.13298 D9 3.12303 0.00007 -0.00084 0.00132 0.00044 3.12347 D10 -0.00255 0.00010 0.00000 0.00962 0.00961 0.00706 D11 -0.77930 0.00038 -0.00286 0.04716 0.04436 -0.73494 D12 -2.91336 0.00030 -0.00304 0.04381 0.04082 -2.87254 D13 1.33446 0.00015 -0.00315 0.04663 0.04348 1.37795 D14 1.33076 0.00020 -0.00280 0.05467 0.05185 1.38260 D15 -0.80330 0.00012 -0.00298 0.05131 0.04831 -0.75499 D16 -2.83866 -0.00002 -0.00309 0.05413 0.05097 -2.78769 D17 1.05319 -0.00017 0.00053 -0.04232 -0.04189 1.01130 D18 -3.10167 -0.00009 0.00095 -0.03790 -0.03697 -3.13864 D19 -1.05655 -0.00020 0.00112 -0.04191 -0.04079 -1.09733 D20 -3.10072 0.00013 0.00092 -0.03409 -0.03331 -3.13403 D21 -0.97239 0.00021 0.00133 -0.02968 -0.02840 -1.00078 D22 1.07273 0.00009 0.00150 -0.03369 -0.03221 1.04052 D23 -0.79860 0.00017 0.00171 0.01855 0.02036 -0.77824 D24 1.31557 -0.00005 0.00156 0.01799 0.01961 1.33518 D25 -2.94583 0.00009 0.00204 0.02346 0.02559 -2.92024 D26 -2.92844 0.00001 0.00113 0.01172 0.01291 -2.91553 D27 -0.81428 -0.00022 0.00098 0.01116 0.01216 -0.80212 D28 1.20751 -0.00008 0.00146 0.01664 0.01814 1.22565 D29 1.31056 0.00031 0.00151 0.02267 0.02414 1.33469 D30 -2.85846 0.00009 0.00135 0.02211 0.02338 -2.83508 D31 -0.83668 0.00023 0.00183 0.02758 0.02937 -0.80731 D32 0.30337 -0.00023 -0.00176 -0.00082 -0.00256 0.30081 D33 -2.85328 -0.00026 -0.00255 -0.00859 -0.01113 -2.86441 D34 -1.82282 0.00004 -0.00200 -0.00267 -0.00461 -1.82743 D35 1.30372 0.00001 -0.00279 -0.01043 -0.01318 1.29054 D36 2.44661 -0.00014 -0.00205 -0.00611 -0.00815 2.43846 D37 -0.71003 -0.00016 -0.00284 -0.01387 -0.01672 -0.72675 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.084768 0.001800 NO RMS Displacement 0.021427 0.001200 NO Predicted change in Energy=-6.446934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334127 0.341895 -0.167760 2 6 0 0.135347 0.046247 -0.079180 3 6 0 0.958865 1.240387 0.427621 4 6 0 0.486718 2.554789 -0.210159 5 6 0 -1.003213 2.806552 0.077449 6 6 0 -1.842307 1.577602 -0.116603 7 1 0 -1.971511 -0.531667 -0.293089 8 1 0 0.495895 -0.258825 -1.084925 9 1 0 2.032052 1.079579 0.217739 10 1 0 1.089923 3.400134 0.162077 11 1 0 -1.133444 3.160394 1.120772 12 1 0 -2.911989 1.759718 -0.191486 13 1 0 -1.373356 3.624725 -0.571767 14 1 0 0.644646 2.514618 -1.305227 15 1 0 0.865854 1.311554 1.528748 16 1 0 0.302513 -0.828897 0.580931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501535 0.000000 3 C 2.533689 1.536554 0.000000 4 C 2.866038 2.536415 1.535363 0.000000 5 C 2.498833 2.990006 2.534806 1.538180 0.000000 6 C 1.337099 2.501512 2.873405 2.527450 1.500684 7 H 1.088612 2.195130 3.499529 3.946642 3.495512 8 H 2.133316 1.111120 2.179397 2.946477 3.604854 9 H 3.467557 2.180236 1.105278 2.178853 3.494989 10 H 3.916330 3.495423 2.179954 1.103188 2.177320 11 H 3.105564 3.570382 2.923122 2.182443 1.109364 12 H 2.121422 3.497836 3.954303 3.490515 2.193539 13 H 3.307829 3.914631 3.481824 2.176097 1.108104 14 H 3.151206 2.802754 2.173743 1.107126 2.170820 15 H 2.942498 2.172573 1.107338 2.170986 2.799054 16 H 2.147064 1.108859 2.176290 3.479812 3.895498 6 7 8 9 10 6 C 0.000000 7 H 2.120579 0.000000 8 H 3.126867 2.605674 0.000000 9 H 3.920519 4.345754 2.418272 0.000000 10 H 3.463706 5.003860 3.910993 2.505131 0.000000 11 H 2.130450 4.041371 4.383025 3.894307 2.433091 12 H 1.087656 2.478965 4.060348 5.007355 4.339502 13 H 2.148908 4.208449 4.340437 4.324106 2.580061 14 H 2.911316 4.141081 2.786152 2.510708 1.770704 15 H 3.179953 3.842811 3.071522 1.769909 2.506026 16 H 3.298188 2.454271 1.771286 2.601057 4.322055 11 12 13 14 15 11 H 0.000000 12 H 2.616704 0.000000 13 H 1.771398 2.447500 0.000000 14 H 3.076378 3.802624 2.417155 0.000000 15 H 2.753516 4.175184 3.844085 3.086699 0.000000 16 H 4.274090 4.198879 4.896121 3.854055 2.407746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644020 1.319725 -0.046232 2 6 0 -1.490655 0.080949 -0.103244 3 6 0 -0.724444 -1.189276 0.297317 4 6 0 0.685465 -1.205528 -0.310328 5 6 0 1.490316 0.031349 0.123662 6 6 0 0.690352 1.298031 0.036333 7 1 0 -1.197021 2.256319 -0.091591 8 1 0 -1.886965 -0.029277 -1.135415 9 1 0 -1.285198 -2.087923 -0.018325 10 1 0 1.219663 -2.124601 -0.015436 11 1 0 1.840909 -0.092040 1.168912 12 1 0 1.276433 2.213727 0.068028 13 1 0 2.403894 0.116328 -0.497665 14 1 0 0.614177 -1.224589 -1.414993 15 1 0 -0.650049 -1.242331 1.400878 16 1 0 -2.377919 0.202891 0.550561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7000766 4.5389510 2.5364177 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3752641460 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000509 0.000591 0.004783 Ang= -0.56 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(RPM6) = -0.614470812138E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508504 0.000569407 0.000095485 2 6 -0.000349091 -0.000598327 -0.000622614 3 6 -0.000509014 0.001006806 0.000682395 4 6 -0.001300105 -0.000993645 -0.000518168 5 6 0.000322010 -0.000293916 -0.000719235 6 6 0.000726201 -0.000438994 0.000619740 7 1 0.000208875 -0.000062034 -0.000161695 8 1 -0.000200126 0.000162275 0.000181901 9 1 -0.000295309 -0.000126380 -0.000064990 10 1 0.000607818 0.000347810 0.000212274 11 1 0.000184973 0.000255552 0.000432566 12 1 -0.000373643 0.000005769 -0.000153697 13 1 0.000021787 0.000050649 0.000163615 14 1 0.000345036 -0.000134154 0.000009965 15 1 -0.000029602 -0.000025086 0.000010106 16 1 0.000131685 0.000274268 -0.000167649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300105 RMS 0.000445126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896377 RMS 0.000237118 Search for a local minimum. Step number 33 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 DE= -9.11D-06 DEPred=-6.45D-05 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.76D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00437 0.00882 0.01986 0.02200 Eigenvalues --- 0.03230 0.03754 0.03896 0.04535 0.04827 Eigenvalues --- 0.06177 0.07069 0.07561 0.08774 0.09511 Eigenvalues --- 0.09792 0.10182 0.10768 0.11680 0.12734 Eigenvalues --- 0.13311 0.16033 0.16066 0.18388 0.18834 Eigenvalues --- 0.21663 0.27043 0.29546 0.30505 0.32945 Eigenvalues --- 0.33594 0.33859 0.33943 0.34715 0.35720 Eigenvalues --- 0.39188 0.40491 0.43523 0.44211 0.46132 Eigenvalues --- 0.50764 0.61739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-1.33850987D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55073 0.44927 Iteration 1 RMS(Cart)= 0.01772245 RMS(Int)= 0.00016633 Iteration 2 RMS(Cart)= 0.00020804 RMS(Int)= 0.00001681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83749 -0.00090 -0.00183 0.00020 -0.00165 2.83584 R2 2.52675 -0.00047 -0.00048 0.00064 0.00015 2.52690 R3 2.05718 -0.00005 0.00073 -0.00092 -0.00019 2.05699 R4 2.90367 -0.00006 -0.00153 0.00101 -0.00053 2.90314 R5 2.09971 -0.00027 0.00090 -0.00135 -0.00045 2.09927 R6 2.09544 -0.00030 -0.00153 0.00092 -0.00061 2.09483 R7 2.90142 -0.00068 0.00023 -0.00060 -0.00036 2.90105 R8 2.08867 -0.00026 -0.00028 -0.00070 -0.00098 2.08769 R9 2.09257 0.00001 -0.00066 0.00129 0.00063 2.09319 R10 2.90674 -0.00064 0.00050 -0.00214 -0.00163 2.90511 R11 2.08472 0.00067 0.00042 0.00215 0.00257 2.08729 R12 2.09217 0.00004 -0.00278 0.00218 -0.00060 2.09156 R13 2.83588 -0.00011 0.00072 -0.00097 -0.00024 2.83564 R14 2.09639 0.00047 0.00050 0.00143 0.00193 2.09832 R15 2.09401 -0.00007 -0.00140 0.00181 0.00041 2.09443 R16 2.05537 0.00038 -0.00041 0.00220 0.00178 2.05716 A1 2.15514 0.00013 -0.00083 -0.00042 -0.00132 2.15382 A2 2.00622 -0.00027 0.00041 -0.00071 -0.00026 2.00595 A3 2.12173 0.00014 0.00040 0.00110 0.00154 2.12327 A4 1.97245 -0.00023 -0.00315 -0.00504 -0.00824 1.96421 A5 1.89465 0.00010 -0.00126 0.00055 -0.00071 1.89395 A6 1.91564 0.00027 0.00404 0.00080 0.00486 1.92051 A7 1.91560 0.00006 0.00052 0.00115 0.00167 1.91727 A8 1.84755 -0.00011 0.00030 -0.00034 -0.00005 1.84750 A9 1.94281 -0.00004 -0.00569 -0.00189 -0.00761 1.93520 A10 1.92270 -0.00024 -0.00135 0.00154 0.00018 1.92289 A11 1.91018 0.00001 0.00133 0.00143 0.00278 1.91296 A12 1.92225 -0.00004 0.00251 -0.00127 0.00127 1.92351 A13 1.85431 0.00011 0.00099 -0.00055 0.00044 1.85475 A14 1.93941 -0.00003 -0.00659 0.00227 -0.00434 1.93507 A15 1.92590 -0.00019 -0.00014 -0.00070 -0.00084 1.92506 A16 1.91340 -0.00017 0.00005 0.00069 0.00073 1.91413 A17 1.91891 0.00007 0.00185 -0.00071 0.00116 1.92006 A18 1.90610 0.00042 0.00376 0.00095 0.00473 1.91083 A19 1.85829 -0.00009 0.00145 -0.00269 -0.00123 1.85707 A20 1.96426 -0.00021 -0.00144 0.00084 -0.00061 1.96365 A21 1.91959 -0.00020 -0.00079 -0.00165 -0.00244 1.91715 A22 1.91225 0.00014 0.00185 0.00045 0.00231 1.91456 A23 1.89355 0.00026 0.00146 0.00087 0.00233 1.89588 A24 1.91998 0.00007 0.00156 -0.00021 0.00136 1.92134 A25 1.85072 -0.00006 -0.00273 -0.00039 -0.00312 1.84760 A26 2.15228 0.00004 -0.00111 0.00248 0.00132 2.15361 A27 2.12456 -0.00009 -0.00037 -0.00027 -0.00062 2.12393 A28 2.00610 0.00006 0.00155 -0.00217 -0.00060 2.00550 A29 3.88810 0.00005 0.00089 -0.00424 -0.00338 3.88472 A30 3.85299 -0.00003 -0.00436 -0.00046 -0.00483 3.84816 A31 4.14112 0.00007 -0.00045 -0.00115 -0.00161 4.13952 A32 4.17030 -0.00024 -0.00039 -0.00078 -0.00117 4.16913 D1 0.25527 0.00002 0.01145 0.01284 0.02427 0.27954 D2 -1.87408 0.00002 0.01374 0.01432 0.02806 -1.84602 D3 2.39733 -0.00005 0.01190 0.01399 0.02588 2.42321 D4 -2.90106 0.00000 0.01001 0.01085 0.02085 -2.88021 D5 1.25278 0.00001 0.01230 0.01234 0.02464 1.27742 D6 -0.75899 -0.00006 0.01046 0.01200 0.02245 -0.73654 D7 -0.03380 0.00021 -0.00173 0.00697 0.00523 -0.02857 D8 3.13298 0.00000 -0.00585 0.00529 -0.00058 3.13240 D9 3.12347 0.00023 -0.00020 0.00910 0.00889 3.13236 D10 0.00706 0.00002 -0.00432 0.00742 0.00309 0.01015 D11 -0.73494 -0.00033 -0.01993 -0.01675 -0.03667 -0.77161 D12 -2.87254 -0.00008 -0.01834 -0.01492 -0.03323 -2.90577 D13 1.37795 -0.00009 -0.01954 -0.01598 -0.03550 1.34244 D14 1.38260 -0.00031 -0.02329 -0.01865 -0.04195 1.34065 D15 -0.75499 -0.00007 -0.02170 -0.01681 -0.03852 -0.79350 D16 -2.78769 -0.00007 -0.02290 -0.01787 -0.04078 -2.82848 D17 1.01130 0.00045 0.01882 0.00471 0.02353 1.03483 D18 -3.13864 0.00039 0.01661 0.00487 0.02148 -3.11717 D19 -1.09733 0.00007 0.01832 0.00160 0.01993 -1.07741 D20 -3.13403 0.00010 0.01496 0.00450 0.01946 -3.11456 D21 -1.00078 0.00003 0.01276 0.00466 0.01741 -0.98337 D22 1.04052 -0.00029 0.01447 0.00138 0.01586 1.05639 D23 -0.77824 -0.00011 -0.00915 0.01498 0.00584 -0.77240 D24 1.33518 -0.00005 -0.00881 0.01550 0.00668 1.34186 D25 -2.92024 -0.00016 -0.01150 0.01434 0.00284 -2.91740 D26 -2.91553 0.00010 -0.00580 0.01483 0.00903 -2.90651 D27 -0.80212 0.00016 -0.00546 0.01534 0.00987 -0.79225 D28 1.22565 0.00006 -0.00815 0.01419 0.00603 1.23168 D29 1.33469 -0.00007 -0.01084 0.01792 0.00709 1.34179 D30 -2.83508 -0.00001 -0.01051 0.01844 0.00794 -2.82714 D31 -0.80731 -0.00012 -0.01319 0.01729 0.00410 -0.80321 D32 0.30081 -0.00020 0.00115 -0.02147 -0.02033 0.28047 D33 -2.86441 -0.00001 0.00500 -0.01987 -0.01489 -2.87930 D34 -1.82743 0.00000 0.00207 -0.02054 -0.01847 -1.84590 D35 1.29054 0.00019 0.00592 -0.01894 -0.01303 1.27751 D36 2.43846 -0.00012 0.00366 -0.02046 -0.01680 2.42167 D37 -0.72675 0.00007 0.00751 -0.01886 -0.01135 -0.73811 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.064014 0.001800 NO RMS Displacement 0.017764 0.001200 NO Predicted change in Energy=-3.697181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332082 0.340641 -0.160236 2 6 0 0.138105 0.048142 -0.089609 3 6 0 0.950978 1.239953 0.438558 4 6 0 0.487798 2.550192 -0.213736 5 6 0 -1.000848 2.807450 0.071048 6 6 0 -1.840404 1.576164 -0.104294 7 1 0 -1.968753 -0.534129 -0.279763 8 1 0 0.491815 -0.229171 -1.105507 9 1 0 2.027802 1.079902 0.250616 10 1 0 1.094743 3.396685 0.153812 11 1 0 -1.127309 3.177903 1.110148 12 1 0 -2.912060 1.757043 -0.166622 13 1 0 -1.372348 3.618291 -0.586905 14 1 0 0.651147 2.500073 -1.307276 15 1 0 0.835027 1.310938 1.537852 16 1 0 0.318255 -0.841272 0.547056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500664 0.000000 3 C 2.525803 1.536274 0.000000 4 C 2.863030 2.529417 1.535171 0.000000 5 C 2.499671 2.989449 2.530165 1.537319 0.000000 6 C 1.337176 2.499913 2.863484 2.526110 1.500555 7 H 1.088512 2.194094 3.491157 3.943607 3.496578 8 H 2.131859 1.110883 2.180205 2.918926 3.582372 9 H 3.464697 2.179734 1.104758 2.179218 3.491331 10 H 3.915036 3.491010 2.180193 1.104547 2.178427 11 H 3.115424 3.582749 2.919924 2.180656 1.110385 12 H 2.121926 3.497111 3.944197 3.491467 2.193758 13 H 3.305550 3.908291 3.479355 2.177208 1.108322 14 H 3.148340 2.785300 2.173877 1.106808 2.173326 15 H 2.919133 2.174623 1.107669 2.173564 2.785946 16 H 2.149602 1.108536 2.177982 3.479881 3.908937 6 7 8 9 10 6 C 0.000000 7 H 2.121462 0.000000 8 H 3.114628 2.613282 0.000000 9 H 3.916026 4.342678 2.431460 0.000000 10 H 3.463524 5.002428 3.885387 2.499491 0.000000 11 H 2.132825 4.052044 4.374796 3.885245 2.428983 12 H 1.088600 2.480342 4.051285 5.003484 4.341149 13 H 2.149947 4.206260 4.306624 4.325030 2.585402 14 H 2.916950 4.138362 2.741327 2.517757 1.770725 15 H 3.150384 3.816959 3.078486 1.770047 2.516617 16 H 3.305762 2.451198 1.770806 2.588694 4.326413 11 12 13 14 15 11 H 0.000000 12 H 2.614254 0.000000 13 H 1.770303 2.451856 0.000000 14 H 3.076734 3.814398 2.421544 0.000000 15 H 2.742125 4.140641 3.835489 3.089112 0.000000 16 H 4.308189 4.206603 4.902214 3.835877 2.425023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665159 1.307823 -0.043191 2 6 0 -1.490195 0.056317 -0.114200 3 6 0 -0.703491 -1.192637 0.311647 4 6 0 0.699202 -1.194794 -0.312210 5 6 0 1.490467 0.052167 0.114804 6 6 0 0.669217 1.305999 0.043270 7 1 0 -1.233623 2.235162 -0.085002 8 1 0 -1.856984 -0.065790 -1.155650 9 1 0 -1.252145 -2.106199 0.020318 10 1 0 1.247016 -2.108399 -0.020234 11 1 0 1.857624 -0.072413 1.155299 12 1 0 1.240900 2.231476 0.084753 13 1 0 2.396178 0.153925 -0.515840 14 1 0 0.616187 -1.219353 -1.415627 15 1 0 -0.619086 -1.220161 1.415753 16 1 0 -2.396312 0.162503 0.515506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120068 4.5406617 2.5446882 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4384307652 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000890 -0.000460 -0.007453 Ang= 0.86 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(RPM6) = -0.618233405217E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273970 0.000285701 -0.000095813 2 6 -0.000051630 -0.000627144 -0.000203063 3 6 0.000189323 0.000600904 0.000252266 4 6 -0.000270584 -0.000123306 0.000278764 5 6 0.000030732 0.000263527 -0.000142600 6 6 -0.000032177 -0.000263503 0.000163316 7 1 -0.000004001 0.000006658 0.000039684 8 1 0.000060259 0.000057645 0.000106488 9 1 -0.000017941 -0.000105990 -0.000042799 10 1 0.000170284 -0.000007225 -0.000021112 11 1 0.000020304 -0.000044544 0.000077309 12 1 0.000048895 -0.000076325 -0.000047113 13 1 0.000060058 -0.000211969 0.000054623 14 1 0.000136812 -0.000077094 -0.000041961 15 1 -0.000068061 -0.000043808 -0.000312993 16 1 0.000001698 0.000366473 -0.000064995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627144 RMS 0.000194735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333793 RMS 0.000094256 Search for a local minimum. Step number 34 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 DE= -3.76D-05 DEPred=-3.70D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D+00 3.9072D-01 Trust test= 1.02D+00 RLast= 1.30D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00432 0.00851 0.02035 0.02176 Eigenvalues --- 0.03312 0.03719 0.03952 0.04527 0.04828 Eigenvalues --- 0.06262 0.07046 0.07483 0.08833 0.09492 Eigenvalues --- 0.09561 0.10228 0.10735 0.11698 0.12579 Eigenvalues --- 0.13330 0.15999 0.16142 0.18207 0.18792 Eigenvalues --- 0.21691 0.27787 0.29523 0.30430 0.32405 Eigenvalues --- 0.33594 0.33851 0.34039 0.34669 0.35541 Eigenvalues --- 0.38970 0.40446 0.43476 0.44657 0.46139 Eigenvalues --- 0.49804 0.62210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-1.60312717D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92363 0.02299 0.05338 Iteration 1 RMS(Cart)= 0.00107898 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83584 0.00014 -0.00009 0.00052 0.00043 2.83627 R2 2.52690 -0.00028 -0.00007 -0.00031 -0.00038 2.52652 R3 2.05699 -0.00001 0.00010 -0.00016 -0.00006 2.05693 R4 2.90314 0.00022 -0.00014 0.00117 0.00103 2.90416 R5 2.09927 -0.00009 0.00014 -0.00056 -0.00042 2.09885 R6 2.09483 -0.00033 -0.00014 -0.00075 -0.00088 2.09395 R7 2.90105 -0.00033 0.00005 -0.00076 -0.00071 2.90035 R8 2.08769 0.00001 0.00004 -0.00007 -0.00003 2.08766 R9 2.09319 -0.00031 -0.00013 -0.00095 -0.00108 2.09211 R10 2.90511 -0.00001 0.00018 -0.00019 0.00000 2.90511 R11 2.08729 0.00008 -0.00015 0.00038 0.00024 2.08753 R12 2.09156 0.00007 -0.00028 0.00042 0.00013 2.09170 R13 2.83564 0.00015 0.00010 0.00021 0.00031 2.83595 R14 2.09832 0.00006 -0.00009 0.00008 0.00000 2.09832 R15 2.09443 -0.00021 -0.00020 -0.00054 -0.00074 2.09369 R16 2.05716 -0.00006 -0.00019 0.00012 -0.00007 2.05709 A1 2.15382 -0.00003 0.00000 -0.00005 -0.00004 2.15378 A2 2.00595 0.00002 0.00007 -0.00011 -0.00004 2.00591 A3 2.12327 0.00001 -0.00007 0.00018 0.00011 2.12338 A4 1.96421 -0.00003 0.00026 -0.00046 -0.00019 1.96402 A5 1.89395 0.00011 -0.00010 0.00150 0.00140 1.89534 A6 1.92051 0.00006 0.00011 -0.00013 -0.00003 1.92048 A7 1.91727 -0.00007 -0.00007 -0.00002 -0.00008 1.91719 A8 1.84750 0.00003 0.00004 0.00077 0.00081 1.84832 A9 1.93520 0.00003 -0.00009 -0.00006 -0.00015 1.93505 A10 1.92289 -0.00008 -0.00017 -0.00023 -0.00040 1.92249 A11 1.91296 -0.00008 -0.00005 -0.00062 -0.00068 1.91228 A12 1.92351 0.00006 0.00020 0.00049 0.00069 1.92420 A13 1.85475 0.00007 0.00008 0.00069 0.00077 1.85552 A14 1.93507 -0.00002 -0.00045 0.00021 -0.00024 1.93483 A15 1.92506 -0.00007 0.00005 -0.00052 -0.00047 1.92459 A16 1.91413 -0.00009 -0.00005 -0.00110 -0.00115 1.91299 A17 1.92006 0.00013 0.00013 0.00114 0.00127 1.92134 A18 1.91083 0.00009 0.00009 0.00082 0.00090 1.91173 A19 1.85707 -0.00005 0.00027 -0.00058 -0.00032 1.85675 A20 1.96365 0.00005 -0.00012 -0.00001 -0.00012 1.96352 A21 1.91715 -0.00004 0.00009 -0.00058 -0.00049 1.91666 A22 1.91456 0.00001 0.00004 -0.00020 -0.00015 1.91441 A23 1.89588 -0.00001 0.00000 -0.00017 -0.00018 1.89570 A24 1.92134 -0.00006 0.00008 -0.00033 -0.00025 1.92109 A25 1.84760 0.00005 -0.00009 0.00135 0.00127 1.84887 A26 2.15361 0.00001 -0.00023 0.00034 0.00011 2.15371 A27 2.12393 -0.00008 0.00000 -0.00044 -0.00044 2.12349 A28 2.00550 0.00007 0.00023 0.00013 0.00036 2.00586 A29 3.88472 0.00004 0.00036 -0.00059 -0.00022 3.88450 A30 3.84816 -0.00005 -0.00015 -0.00068 -0.00083 3.84733 A31 4.13952 0.00010 0.00007 0.00242 0.00249 4.14200 A32 4.16913 0.00003 0.00004 0.00076 0.00080 4.16993 D1 0.27954 -0.00002 -0.00049 -0.00125 -0.00174 0.27780 D2 -1.84602 0.00000 -0.00051 -0.00197 -0.00248 -1.84850 D3 2.42321 -0.00012 -0.00056 -0.00366 -0.00422 2.41899 D4 -2.88021 0.00002 -0.00040 0.00040 0.00000 -2.88021 D5 1.27742 0.00004 -0.00042 -0.00032 -0.00074 1.27667 D6 -0.73654 -0.00008 -0.00047 -0.00202 -0.00249 -0.73903 D7 -0.02857 0.00001 -0.00060 0.00257 0.00196 -0.02661 D8 3.13240 -0.00002 -0.00065 0.00096 0.00031 3.13271 D9 3.13236 -0.00003 -0.00070 0.00082 0.00012 3.13248 D10 0.01015 -0.00006 -0.00075 -0.00079 -0.00154 0.00861 D11 -0.77161 -0.00003 0.00043 -0.00022 0.00021 -0.77141 D12 -2.90577 -0.00007 0.00036 -0.00065 -0.00029 -2.90606 D13 1.34244 -0.00006 0.00039 -0.00099 -0.00060 1.34185 D14 1.34065 0.00004 0.00044 0.00136 0.00180 1.34245 D15 -0.79350 0.00000 0.00036 0.00094 0.00130 -0.79221 D16 -2.82848 0.00001 0.00039 0.00060 0.00100 -2.82748 D17 1.03483 -0.00001 0.00044 0.00048 0.00092 1.03575 D18 -3.11717 0.00009 0.00033 0.00172 0.00205 -3.11511 D19 -1.07741 -0.00005 0.00066 0.00005 0.00071 -1.07670 D20 -3.11456 -0.00005 0.00029 0.00049 0.00078 -3.11378 D21 -0.98337 0.00005 0.00019 0.00173 0.00191 -0.98146 D22 1.05639 -0.00010 0.00051 0.00006 0.00057 1.05695 D23 -0.77240 0.00000 -0.00153 0.00076 -0.00077 -0.77317 D24 1.34186 -0.00001 -0.00156 0.00014 -0.00142 1.34044 D25 -2.91740 0.00004 -0.00158 0.00133 -0.00026 -2.91765 D26 -2.90651 0.00001 -0.00138 0.00050 -0.00088 -2.90739 D27 -0.79225 0.00000 -0.00140 -0.00013 -0.00153 -0.79378 D28 1.23168 0.00005 -0.00143 0.00106 -0.00037 1.23132 D29 1.34179 -0.00006 -0.00183 0.00007 -0.00176 1.34002 D30 -2.82714 -0.00007 -0.00185 -0.00056 -0.00241 -2.82955 D31 -0.80321 -0.00002 -0.00188 0.00063 -0.00125 -0.80446 D32 0.28047 -0.00004 0.00169 -0.00243 -0.00074 0.27973 D33 -2.87930 -0.00001 0.00173 -0.00093 0.00080 -2.87849 D34 -1.84590 -0.00001 0.00166 -0.00158 0.00008 -1.84583 D35 1.27751 0.00002 0.00170 -0.00008 0.00162 1.27913 D36 2.42167 -0.00004 0.00172 -0.00293 -0.00121 2.42046 D37 -0.73811 -0.00001 0.00176 -0.00142 0.00034 -0.73777 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.003790 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-2.148210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332335 0.340882 -0.161409 2 6 0 0.138025 0.048226 -0.090225 3 6 0 0.950838 1.240580 0.438390 4 6 0 0.487564 2.550330 -0.213941 5 6 0 -1.000914 2.807539 0.071751 6 6 0 -1.840572 1.576148 -0.103787 7 1 0 -1.968976 -0.533845 -0.281120 8 1 0 0.493291 -0.230050 -1.105073 9 1 0 2.027681 1.080096 0.251001 10 1 0 1.095903 3.396484 0.152460 11 1 0 -1.126340 3.176845 1.111382 12 1 0 -2.912240 1.756669 -0.166318 13 1 0 -1.372565 3.618072 -0.585841 14 1 0 0.651007 2.498732 -1.307470 15 1 0 0.833527 1.311364 1.536976 16 1 0 0.317972 -0.839266 0.548365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500891 0.000000 3 C 2.526281 1.536817 0.000000 4 C 2.862944 2.529428 1.534797 0.000000 5 C 2.499720 2.989519 2.529648 1.537317 0.000000 6 C 1.336977 2.499916 2.863308 2.526140 1.500720 7 H 1.088480 2.194243 3.491646 3.943505 3.496642 8 H 2.132926 1.110662 2.180454 2.919702 3.583923 9 H 3.465000 2.179905 1.104744 2.179385 3.491214 10 H 3.915553 3.491024 2.179614 1.104673 2.179452 11 H 3.115303 3.582001 2.918340 2.180296 1.110384 12 H 2.121457 3.496954 3.944033 3.491537 2.194122 13 H 3.304805 3.907854 3.478465 2.176801 1.107933 14 H 3.146970 2.783849 2.172756 1.106879 2.174041 15 H 2.918442 2.174171 1.107098 2.172657 2.783990 16 H 2.149428 1.108070 2.176781 3.478395 3.907148 6 7 8 9 10 6 C 0.000000 7 H 2.121321 0.000000 8 H 3.116383 2.614182 0.000000 9 H 3.916035 4.342951 2.431002 0.000000 10 H 3.464415 5.002894 3.885393 2.498715 0.000000 11 H 2.132837 4.051952 4.375250 3.883872 2.430254 12 H 1.088563 2.479795 4.052895 5.003472 4.342329 13 H 2.149619 4.205589 4.308024 4.324732 2.586025 14 H 2.916845 4.136935 2.740820 2.517259 1.770673 15 H 3.148495 3.816318 3.077685 1.770091 2.516635 16 H 3.304367 2.451827 1.770801 2.587563 4.324753 11 12 13 14 15 11 H 0.000000 12 H 2.615120 0.000000 13 H 1.770840 2.451820 0.000000 14 H 3.077279 3.814396 2.422502 0.000000 15 H 2.739019 4.138874 3.833288 3.087723 0.000000 16 H 4.304901 4.205226 4.900225 3.833702 2.422469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665238 1.307898 -0.043930 2 6 0 -1.490293 0.056082 -0.114049 3 6 0 -0.702648 -1.192921 0.311876 4 6 0 0.699351 -1.194531 -0.312623 5 6 0 1.490441 0.052349 0.114941 6 6 0 0.668869 1.306180 0.043606 7 1 0 -1.233863 2.235105 -0.085663 8 1 0 -1.859020 -0.067255 -1.154432 9 1 0 -1.251680 -2.106491 0.021334 10 1 0 1.246655 -2.109081 -0.022175 11 1 0 1.856620 -0.072750 1.155718 12 1 0 1.240074 2.231929 0.084652 13 1 0 2.395617 0.154505 -0.515722 14 1 0 0.614445 -1.218625 -1.415977 15 1 0 -0.617407 -1.219044 1.415378 16 1 0 -2.394336 0.161366 0.517964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112792 4.5416023 2.5449416 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4429659497 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000120 -0.000102 Ang= 0.02 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(RPM6) = -0.618474053346E-02 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027819 0.000030151 -0.000023862 2 6 -0.000022065 -0.000257537 -0.000060652 3 6 0.000060636 0.000250396 0.000043252 4 6 -0.000108569 -0.000071621 0.000124500 5 6 0.000126857 0.000081353 -0.000079393 6 6 -0.000062220 -0.000032014 0.000037983 7 1 0.000002779 -0.000011473 -0.000000064 8 1 -0.000013753 0.000053437 0.000058765 9 1 -0.000023638 -0.000072840 -0.000032790 10 1 0.000021918 0.000014054 -0.000028516 11 1 -0.000020771 0.000010792 0.000048552 12 1 0.000027315 -0.000013942 -0.000006978 13 1 -0.000013637 -0.000049254 0.000007567 14 1 0.000035624 0.000025986 -0.000059881 15 1 -0.000019112 -0.000038669 -0.000009317 16 1 -0.000019185 0.000081180 -0.000019165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257537 RMS 0.000071472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094118 RMS 0.000026845 Search for a local minimum. Step number 35 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 DE= -2.41D-06 DEPred=-2.15D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 5.0454D+00 3.0240D-02 Trust test= 1.12D+00 RLast= 1.01D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00431 0.00870 0.02023 0.02130 Eigenvalues --- 0.03321 0.03608 0.04089 0.04513 0.04829 Eigenvalues --- 0.06301 0.06689 0.07127 0.08816 0.09425 Eigenvalues --- 0.10095 0.10154 0.10697 0.11272 0.12406 Eigenvalues --- 0.13330 0.15954 0.16132 0.17837 0.18799 Eigenvalues --- 0.21694 0.28065 0.29518 0.30516 0.31628 Eigenvalues --- 0.33572 0.33748 0.33969 0.34361 0.35499 Eigenvalues --- 0.38175 0.40441 0.43490 0.44900 0.46573 Eigenvalues --- 0.49348 0.62536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-1.57721541D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21207 -0.16583 -0.01743 -0.02880 Iteration 1 RMS(Cart)= 0.00057611 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83627 -0.00003 0.00013 -0.00016 -0.00003 2.83624 R2 2.52652 0.00000 -0.00004 0.00004 0.00000 2.52652 R3 2.05693 0.00001 -0.00007 0.00007 0.00000 2.05693 R4 2.90416 0.00009 0.00029 0.00021 0.00050 2.90466 R5 2.09885 -0.00007 -0.00017 -0.00019 -0.00036 2.09848 R6 2.09395 -0.00008 -0.00012 -0.00022 -0.00034 2.09361 R7 2.90035 -0.00003 -0.00018 -0.00006 -0.00024 2.90010 R8 2.08766 -0.00001 -0.00003 0.00002 -0.00001 2.08765 R9 2.09211 -0.00001 -0.00016 0.00002 -0.00013 2.09198 R10 2.90511 -0.00005 -0.00011 -0.00017 -0.00028 2.90483 R11 2.08753 0.00001 0.00014 -0.00004 0.00010 2.08763 R12 2.09170 0.00006 0.00018 0.00011 0.00029 2.09199 R13 2.83595 0.00006 0.00001 0.00012 0.00013 2.83608 R14 2.09832 0.00005 0.00006 0.00012 0.00018 2.09850 R15 2.09369 -0.00004 -0.00005 -0.00004 -0.00009 2.09360 R16 2.05709 -0.00003 0.00009 -0.00012 -0.00002 2.05706 A1 2.15378 0.00000 -0.00002 0.00007 0.00005 2.15383 A2 2.00591 -0.00001 -0.00005 -0.00011 -0.00016 2.00575 A3 2.12338 0.00001 0.00007 0.00005 0.00012 2.12350 A4 1.96402 -0.00002 -0.00022 -0.00009 -0.00031 1.96371 A5 1.89534 0.00002 0.00034 -0.00006 0.00029 1.89563 A6 1.92048 0.00001 -0.00004 0.00003 -0.00001 1.92047 A7 1.91719 -0.00002 0.00003 -0.00031 -0.00028 1.91691 A8 1.84832 0.00002 0.00015 0.00037 0.00052 1.84883 A9 1.93505 0.00002 -0.00002 0.00014 0.00012 1.93517 A10 1.92249 -0.00006 0.00001 -0.00082 -0.00081 1.92168 A11 1.91228 -0.00005 -0.00010 -0.00029 -0.00039 1.91189 A12 1.92420 0.00004 0.00004 0.00025 0.00030 1.92450 A13 1.85552 0.00003 0.00012 0.00024 0.00035 1.85587 A14 1.93483 0.00000 0.00017 0.00010 0.00026 1.93510 A15 1.92459 0.00000 -0.00013 0.00005 -0.00008 1.92452 A16 1.91299 0.00000 -0.00021 0.00021 0.00000 1.91298 A17 1.92134 0.00002 0.00021 0.00004 0.00025 1.92158 A18 1.91173 0.00000 0.00017 -0.00009 0.00008 1.91181 A19 1.85675 -0.00002 -0.00022 -0.00033 -0.00055 1.85620 A20 1.96352 0.00000 0.00004 0.00007 0.00010 1.96362 A21 1.91666 0.00001 -0.00017 0.00020 0.00003 1.91670 A22 1.91441 0.00002 -0.00004 0.00025 0.00021 1.91462 A23 1.89570 -0.00001 -0.00002 -0.00005 -0.00007 1.89563 A24 1.92109 -0.00002 -0.00009 -0.00041 -0.00050 1.92059 A25 1.84887 0.00000 0.00030 -0.00007 0.00023 1.84910 A26 2.15371 0.00001 0.00016 0.00001 0.00016 2.15387 A27 2.12349 -0.00001 -0.00010 -0.00005 -0.00015 2.12334 A28 2.00586 0.00001 -0.00005 0.00005 0.00000 2.00586 A29 3.88450 -0.00002 -0.00026 -0.00006 -0.00032 3.88418 A30 3.84733 -0.00003 -0.00012 -0.00014 -0.00026 3.84707 A31 4.14200 0.00001 0.00048 -0.00006 0.00042 4.14242 A32 4.16993 -0.00001 0.00014 -0.00050 -0.00036 4.16957 D1 0.27780 -0.00002 0.00002 -0.00003 -0.00001 0.27779 D2 -1.84850 0.00001 -0.00011 0.00046 0.00035 -1.84815 D3 2.41899 -0.00002 -0.00046 0.00003 -0.00043 2.41856 D4 -2.88021 -0.00001 0.00032 0.00014 0.00046 -2.87975 D5 1.27667 0.00002 0.00019 0.00063 0.00082 1.27750 D6 -0.73903 -0.00002 -0.00016 0.00021 0.00004 -0.73898 D7 -0.02661 0.00001 0.00077 0.00013 0.00090 -0.02571 D8 3.13271 0.00000 0.00041 -0.00023 0.00018 3.13289 D9 3.13248 0.00000 0.00045 -0.00005 0.00039 3.13287 D10 0.00861 -0.00001 0.00009 -0.00042 -0.00032 0.00828 D11 -0.77141 0.00000 -0.00037 0.00009 -0.00028 -0.77168 D12 -2.90606 -0.00002 -0.00042 0.00024 -0.00019 -2.90625 D13 1.34185 0.00002 -0.00052 0.00060 0.00008 1.34193 D14 1.34245 0.00000 -0.00006 -0.00025 -0.00032 1.34213 D15 -0.79221 -0.00002 -0.00011 -0.00011 -0.00022 -0.79243 D16 -2.82748 0.00001 -0.00021 0.00025 0.00004 -2.82744 D17 1.03575 0.00001 0.00008 -0.00026 -0.00019 1.03556 D18 -3.11511 0.00003 0.00036 -0.00011 0.00025 -3.11486 D19 -1.07670 0.00000 -0.00010 -0.00036 -0.00046 -1.07716 D20 -3.11378 -0.00003 0.00011 -0.00103 -0.00093 -3.11470 D21 -0.98146 -0.00001 0.00039 -0.00088 -0.00049 -0.98195 D22 1.05695 -0.00004 -0.00007 -0.00113 -0.00120 1.05575 D23 -0.77317 0.00000 0.00069 0.00040 0.00110 -0.77208 D24 1.34044 0.00000 0.00057 0.00052 0.00110 1.34153 D25 -2.91765 0.00002 0.00081 0.00070 0.00151 -2.91614 D26 -2.90739 -0.00001 0.00060 0.00024 0.00085 -2.90654 D27 -0.79378 -0.00002 0.00048 0.00036 0.00084 -0.79293 D28 1.23132 0.00000 0.00072 0.00054 0.00126 1.23258 D29 1.34002 0.00000 0.00065 0.00067 0.00132 1.34134 D30 -2.82955 0.00000 0.00053 0.00079 0.00132 -2.82823 D31 -0.80446 0.00002 0.00077 0.00097 0.00174 -0.80272 D32 0.27973 -0.00001 -0.00117 -0.00033 -0.00150 0.27823 D33 -2.87849 0.00000 -0.00084 0.00001 -0.00083 -2.87932 D34 -1.84583 -0.00001 -0.00097 -0.00059 -0.00156 -1.84739 D35 1.27913 -0.00001 -0.00064 -0.00025 -0.00089 1.27824 D36 2.42046 0.00000 -0.00127 -0.00025 -0.00152 2.41894 D37 -0.73777 0.00001 -0.00093 0.00009 -0.00085 -0.73862 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002324 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-2.837527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332319 0.340844 -0.161360 2 6 0 0.138020 0.048074 -0.090531 3 6 0 0.950741 1.240658 0.438477 4 6 0 0.487557 2.550431 -0.213568 5 6 0 -1.000882 2.807698 0.071477 6 6 0 -1.840527 1.576097 -0.103228 7 1 0 -1.968926 -0.533943 -0.280799 8 1 0 0.493401 -0.229514 -1.105319 9 1 0 2.027433 1.079601 0.250753 10 1 0 1.096045 3.396476 0.153000 11 1 0 -1.126677 3.177893 1.110848 12 1 0 -2.912228 1.756480 -0.165364 13 1 0 -1.372744 3.617296 -0.587070 14 1 0 0.651645 2.499272 -1.307178 15 1 0 0.833309 1.310688 1.537027 16 1 0 0.318016 -0.839244 0.547976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500876 0.000000 3 C 2.526229 1.537082 0.000000 4 C 2.863031 2.529645 1.534668 0.000000 5 C 2.499886 2.989795 2.529651 1.537169 0.000000 6 C 1.336975 2.499933 2.863065 2.526159 1.500789 7 H 1.088480 2.194122 3.491565 3.943627 3.496823 8 H 2.132983 1.110470 2.180338 2.919477 3.583628 9 H 3.464611 2.179542 1.104737 2.179484 3.491296 10 H 3.915694 3.491263 2.179486 1.104727 2.179543 11 H 3.116031 3.583091 2.919012 2.180262 1.110478 12 H 2.121356 3.496893 3.943757 3.491593 2.194173 13 H 3.304240 3.907469 3.478324 2.176793 1.107888 14 H 3.147669 2.784316 2.172758 1.107034 2.174088 15 H 2.918058 2.174067 1.107027 2.172807 2.784445 16 H 2.149272 1.107891 2.176769 3.478302 3.907266 6 7 8 9 10 6 C 0.000000 7 H 2.121388 0.000000 8 H 3.116349 2.614491 0.000000 9 H 3.915727 4.342460 2.430220 0.000000 10 H 3.464518 5.003041 3.885145 2.498990 0.000000 11 H 2.132912 4.052628 4.375668 3.884714 2.430174 12 H 1.088550 2.479754 4.052899 5.003155 4.342487 13 H 2.149284 4.205000 4.306859 4.324702 2.586771 14 H 2.917648 4.137783 2.740815 2.517024 1.770476 15 H 3.148060 3.815715 3.077296 1.770263 2.516957 16 H 3.304125 2.451567 1.770851 2.586969 4.324656 11 12 13 14 15 11 H 0.000000 12 H 2.614827 0.000000 13 H 1.771031 2.451629 0.000000 14 H 3.077305 3.815320 2.422124 0.000000 15 H 2.740371 4.138346 3.833915 3.087918 0.000000 16 H 4.305967 4.204891 4.899770 3.833874 2.421973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666656 1.307201 -0.044020 2 6 0 -1.490498 0.054617 -0.114329 3 6 0 -0.701289 -1.193565 0.312066 4 6 0 0.700659 -1.193890 -0.312233 5 6 0 1.490524 0.053859 0.114525 6 6 0 0.667422 1.306811 0.043949 7 1 0 -1.236325 2.233776 -0.085539 8 1 0 -1.858560 -0.069570 -1.154642 9 1 0 -1.249850 -2.107347 0.021329 10 1 0 1.248771 -2.107955 -0.021578 11 1 0 1.857858 -0.070729 1.155057 12 1 0 1.237538 2.233203 0.085279 13 1 0 2.394792 0.157540 -0.517111 14 1 0 0.615886 -1.218925 -1.415732 15 1 0 -0.616614 -1.219101 1.415554 16 1 0 -2.394472 0.158912 0.517634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114474 4.5412661 2.5448466 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4424415341 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000008 -0.000522 Ang= 0.06 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(RPM6) = -0.618505950735E-02 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025751 0.000015757 0.000003283 2 6 -0.000025338 -0.000033981 0.000001949 3 6 0.000025697 0.000045695 -0.000009227 4 6 -0.000000050 -0.000027699 0.000023506 5 6 0.000034808 0.000023732 -0.000005070 6 6 -0.000040299 -0.000037313 -0.000008464 7 1 -0.000012689 -0.000002802 -0.000005608 8 1 -0.000005506 0.000007745 -0.000010470 9 1 -0.000001075 -0.000016684 -0.000006360 10 1 -0.000007371 0.000009255 -0.000011166 11 1 -0.000015420 0.000004094 0.000001230 12 1 0.000018803 -0.000002097 0.000005487 13 1 0.000001320 -0.000004819 0.000007456 14 1 0.000008229 0.000009409 -0.000002659 15 1 -0.000007789 0.000003081 0.000010316 16 1 0.000000927 0.000006627 0.000005796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045695 RMS 0.000017012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030659 RMS 0.000007335 Search for a local minimum. Step number 36 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 DE= -3.19D-07 DEPred=-2.84D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.71D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00417 0.00875 0.02043 0.02164 Eigenvalues --- 0.03317 0.03650 0.04119 0.04487 0.04874 Eigenvalues --- 0.06074 0.06321 0.07112 0.08763 0.09434 Eigenvalues --- 0.10005 0.10206 0.10667 0.11407 0.12622 Eigenvalues --- 0.13317 0.16055 0.16128 0.17804 0.18805 Eigenvalues --- 0.21696 0.28117 0.29556 0.30532 0.31892 Eigenvalues --- 0.33415 0.33737 0.33966 0.34293 0.35519 Eigenvalues --- 0.37841 0.40583 0.43578 0.44789 0.46336 Eigenvalues --- 0.49096 0.62553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.05642483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16875 -0.18899 0.01391 0.00577 0.00056 Iteration 1 RMS(Cart)= 0.00018834 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83624 -0.00001 -0.00001 -0.00002 -0.00003 2.83622 R2 2.52652 -0.00002 0.00001 -0.00005 -0.00005 2.52647 R3 2.05693 0.00001 0.00000 0.00003 0.00004 2.05697 R4 2.90466 0.00003 0.00007 0.00006 0.00013 2.90479 R5 2.09848 0.00001 -0.00005 0.00005 0.00000 2.09848 R6 2.09361 0.00000 -0.00004 0.00001 -0.00002 2.09359 R7 2.90010 -0.00001 -0.00002 -0.00003 -0.00006 2.90005 R8 2.08765 0.00000 0.00000 0.00000 0.00001 2.08766 R9 2.09198 0.00001 -0.00001 0.00004 0.00003 2.09201 R10 2.90483 0.00000 -0.00004 0.00001 -0.00002 2.90480 R11 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R12 2.09199 0.00000 0.00005 0.00000 0.00005 2.09204 R13 2.83608 0.00003 0.00002 0.00004 0.00006 2.83614 R14 2.09850 0.00000 0.00002 0.00002 0.00004 2.09853 R15 2.09360 -0.00001 0.00000 0.00000 -0.00001 2.09360 R16 2.05706 -0.00002 -0.00001 -0.00004 -0.00005 2.05701 A1 2.15383 0.00000 0.00002 -0.00001 0.00001 2.15384 A2 2.00575 0.00001 -0.00002 0.00007 0.00005 2.00580 A3 2.12350 -0.00001 0.00001 -0.00006 -0.00006 2.12344 A4 1.96371 0.00000 0.00000 0.00001 0.00001 1.96371 A5 1.89563 0.00000 0.00002 -0.00007 -0.00005 1.89558 A6 1.92047 0.00000 -0.00003 0.00006 0.00004 1.92050 A7 1.91691 0.00000 -0.00006 0.00002 -0.00004 1.91687 A8 1.84883 0.00001 0.00007 0.00004 0.00012 1.84895 A9 1.93517 0.00000 0.00006 -0.00002 0.00005 1.93522 A10 1.92168 -0.00001 -0.00013 -0.00003 -0.00016 1.92151 A11 1.91189 0.00000 -0.00007 0.00000 -0.00007 1.91183 A12 1.92450 0.00001 0.00003 0.00008 0.00011 1.92462 A13 1.85587 0.00000 0.00004 0.00003 0.00008 1.85595 A14 1.93510 0.00000 0.00007 0.00003 0.00010 1.93520 A15 1.92452 0.00001 0.00000 0.00006 0.00007 1.92458 A16 1.91298 0.00000 0.00002 -0.00002 0.00000 1.91298 A17 1.92158 0.00000 0.00001 -0.00005 -0.00004 1.92155 A18 1.91181 0.00000 -0.00003 0.00005 0.00002 1.91183 A19 1.85620 -0.00001 -0.00008 -0.00008 -0.00016 1.85604 A20 1.96362 0.00000 0.00002 0.00006 0.00008 1.96371 A21 1.91670 0.00001 0.00003 0.00008 0.00011 1.91681 A22 1.91462 0.00000 0.00003 -0.00004 -0.00001 1.91461 A23 1.89563 -0.00001 -0.00002 -0.00005 -0.00007 1.89555 A24 1.92059 0.00000 -0.00009 0.00002 -0.00007 1.92052 A25 1.84910 0.00000 0.00003 -0.00008 -0.00005 1.84905 A26 2.15387 0.00000 0.00002 -0.00001 0.00001 2.15388 A27 2.12334 0.00000 -0.00001 0.00002 0.00000 2.12334 A28 2.00586 0.00000 0.00000 -0.00001 -0.00001 2.00585 A29 3.88418 0.00000 -0.00003 0.00007 0.00004 3.88422 A30 3.84707 0.00000 0.00000 -0.00002 -0.00002 3.84705 A31 4.14242 0.00000 0.00003 0.00003 0.00006 4.14248 A32 4.16957 0.00000 -0.00007 0.00009 0.00002 4.16959 D1 0.27779 0.00000 -0.00011 0.00021 0.00010 0.27789 D2 -1.84815 0.00000 -0.00005 0.00023 0.00018 -1.84798 D3 2.41856 0.00000 -0.00014 0.00018 0.00004 2.41860 D4 -2.87975 0.00000 -0.00004 0.00008 0.00003 -2.87971 D5 1.27750 0.00000 0.00001 0.00010 0.00011 1.27761 D6 -0.73898 -0.00001 -0.00007 0.00005 -0.00002 -0.73900 D7 -0.02571 0.00000 0.00008 -0.00006 0.00001 -0.02570 D8 3.13289 0.00000 0.00002 0.00003 0.00005 3.13293 D9 3.13287 0.00000 0.00001 0.00007 0.00008 3.13295 D10 0.00828 0.00000 -0.00005 0.00016 0.00012 0.00840 D11 -0.77168 0.00000 0.00016 -0.00013 0.00003 -0.77166 D12 -2.90625 0.00000 0.00016 -0.00020 -0.00004 -2.90629 D13 1.34193 0.00000 0.00023 -0.00022 0.00000 1.34193 D14 1.34213 0.00000 0.00015 -0.00020 -0.00006 1.34207 D15 -0.79243 -0.00001 0.00015 -0.00027 -0.00012 -0.79255 D16 -2.82744 -0.00001 0.00022 -0.00030 -0.00008 -2.82752 D17 1.03556 -0.00001 -0.00018 -0.00009 -0.00027 1.03530 D18 -3.11486 0.00000 -0.00011 -0.00009 -0.00020 -3.11506 D19 -1.07716 0.00000 -0.00020 -0.00016 -0.00036 -1.07752 D20 -3.11470 -0.00001 -0.00028 -0.00009 -0.00037 -3.11507 D21 -0.98195 -0.00001 -0.00022 -0.00008 -0.00030 -0.98224 D22 1.05575 -0.00001 -0.00030 -0.00016 -0.00046 1.05530 D23 -0.77208 0.00000 0.00015 0.00020 0.00035 -0.77172 D24 1.34153 0.00000 0.00016 0.00023 0.00039 1.34192 D25 -2.91614 0.00000 0.00023 0.00016 0.00039 -2.91575 D26 -2.90654 -0.00001 0.00010 0.00013 0.00023 -2.90632 D27 -0.79293 -0.00001 0.00010 0.00016 0.00027 -0.79267 D28 1.23258 -0.00001 0.00017 0.00010 0.00027 1.23284 D29 1.34134 0.00000 0.00020 0.00023 0.00043 1.34177 D30 -2.82823 0.00000 0.00021 0.00026 0.00047 -2.82776 D31 -0.80272 0.00000 0.00028 0.00019 0.00047 -0.80225 D32 0.27823 0.00000 -0.00011 -0.00015 -0.00026 0.27797 D33 -2.87932 0.00000 -0.00006 -0.00024 -0.00029 -2.87962 D34 -1.84739 -0.00001 -0.00015 -0.00026 -0.00040 -1.84779 D35 1.27824 -0.00001 -0.00009 -0.00034 -0.00044 1.27781 D36 2.41894 0.00000 -0.00012 -0.00015 -0.00027 2.41867 D37 -0.73862 0.00000 -0.00007 -0.00023 -0.00030 -0.73891 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.837487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1105 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5347 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1047 -DE/DX = 0.0 ! ! R9 R(3,15) 1.107 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1047 -DE/DX = 0.0 ! ! R12 R(4,14) 1.107 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4052 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.921 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6673 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5121 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6116 -DE/DX = 0.0 ! ! A6 A(1,2,16) 110.0347 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.8309 -DE/DX = 0.0 ! ! A8 A(8,2,16) 105.9304 -DE/DX = 0.0 ! ! A9 A(2,3,4) 110.8773 -DE/DX = 0.0 ! ! A10 A(2,3,9) 110.1039 -DE/DX = 0.0 ! ! A11 A(2,3,15) 109.5435 -DE/DX = 0.0 ! ! A12 A(4,3,9) 110.2659 -DE/DX = 0.0 ! ! A13 A(9,3,15) 106.3338 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.8729 -DE/DX = 0.0 ! ! A15 A(3,4,10) 110.2667 -DE/DX = 0.0 ! ! A16 A(3,4,14) 109.6059 -DE/DX = 0.0 ! ! A17 A(5,4,10) 110.0986 -DE/DX = 0.0 ! ! A18 A(5,4,14) 109.5388 -DE/DX = 0.0 ! ! A19 A(10,4,14) 106.3524 -DE/DX = 0.0 ! ! A20 A(4,5,6) 112.5073 -DE/DX = 0.0 ! ! A21 A(4,5,11) 109.8186 -DE/DX = 0.0 ! ! A22 A(4,5,13) 109.6995 -DE/DX = 0.0 ! ! A23 A(6,5,11) 108.6115 -DE/DX = 0.0 ! ! A24 A(6,5,13) 110.0418 -DE/DX = 0.0 ! ! A25 A(11,5,13) 105.9455 -DE/DX = 0.0 ! ! A26 A(1,6,5) 123.4079 -DE/DX = 0.0 ! ! A27 A(1,6,12) 121.6584 -DE/DX = 0.0 ! ! A28 A(5,6,12) 114.9272 -DE/DX = 0.0 ! ! A29 L(3,2,16,1,-1) 222.5469 -DE/DX = 0.0 ! ! A30 L(4,3,15,2,-1) 220.4207 -DE/DX = 0.0 ! ! A31 L(3,2,16,1,-2) 237.3433 -DE/DX = 0.0 ! ! A32 L(4,3,15,2,-2) 238.8988 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.9163 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -105.8913 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 138.5731 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -164.9973 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 73.1951 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -42.3406 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.4733 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.5011 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.5002 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.4746 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.2143 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -166.5158 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 76.8869 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 76.8986 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.403 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -162.0003 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 59.3335 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -178.4685 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -61.7169 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.4594 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -56.2613 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 60.4902 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -44.2367 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 76.8642 -DE/DX = 0.0 ! ! D25 D(3,4,5,13) -167.0826 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -166.5326 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -45.4318 -DE/DX = 0.0 ! ! D28 D(10,4,5,13) 70.6215 -DE/DX = 0.0 ! ! D29 D(14,4,5,6) 76.8533 -DE/DX = 0.0 ! ! D30 D(14,4,5,11) -162.0458 -DE/DX = 0.0 ! ! D31 D(14,4,5,13) -45.9926 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 15.9415 -DE/DX = 0.0 ! ! D33 D(4,5,6,12) -164.9731 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -105.8474 -DE/DX = 0.0 ! ! D35 D(11,5,6,12) 73.238 -DE/DX = 0.0 ! ! D36 D(13,5,6,1) 138.5951 -DE/DX = 0.0 ! ! D37 D(13,5,6,12) -42.3196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332319 0.340844 -0.161360 2 6 0 0.138020 0.048074 -0.090531 3 6 0 0.950741 1.240658 0.438477 4 6 0 0.487557 2.550431 -0.213568 5 6 0 -1.000882 2.807698 0.071477 6 6 0 -1.840527 1.576097 -0.103228 7 1 0 -1.968926 -0.533943 -0.280799 8 1 0 0.493401 -0.229514 -1.105319 9 1 0 2.027433 1.079601 0.250753 10 1 0 1.096045 3.396476 0.153000 11 1 0 -1.126677 3.177893 1.110848 12 1 0 -2.912228 1.756480 -0.165364 13 1 0 -1.372744 3.617296 -0.587070 14 1 0 0.651645 2.499272 -1.307178 15 1 0 0.833309 1.310688 1.537027 16 1 0 0.318016 -0.839244 0.547976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500876 0.000000 3 C 2.526229 1.537082 0.000000 4 C 2.863031 2.529645 1.534668 0.000000 5 C 2.499886 2.989795 2.529651 1.537169 0.000000 6 C 1.336975 2.499933 2.863065 2.526159 1.500789 7 H 1.088480 2.194122 3.491565 3.943627 3.496823 8 H 2.132983 1.110470 2.180338 2.919477 3.583628 9 H 3.464611 2.179542 1.104737 2.179484 3.491296 10 H 3.915694 3.491263 2.179486 1.104727 2.179543 11 H 3.116031 3.583091 2.919012 2.180262 1.110478 12 H 2.121356 3.496893 3.943757 3.491593 2.194173 13 H 3.304240 3.907469 3.478324 2.176793 1.107888 14 H 3.147669 2.784316 2.172758 1.107034 2.174088 15 H 2.918058 2.174067 1.107027 2.172807 2.784445 16 H 2.149272 1.107891 2.176769 3.478302 3.907266 6 7 8 9 10 6 C 0.000000 7 H 2.121388 0.000000 8 H 3.116349 2.614491 0.000000 9 H 3.915727 4.342460 2.430220 0.000000 10 H 3.464518 5.003041 3.885145 2.498990 0.000000 11 H 2.132912 4.052628 4.375668 3.884714 2.430174 12 H 1.088550 2.479754 4.052899 5.003155 4.342487 13 H 2.149284 4.205000 4.306859 4.324702 2.586771 14 H 2.917648 4.137783 2.740815 2.517024 1.770476 15 H 3.148060 3.815715 3.077296 1.770263 2.516957 16 H 3.304125 2.451567 1.770851 2.586969 4.324656 11 12 13 14 15 11 H 0.000000 12 H 2.614827 0.000000 13 H 1.771031 2.451629 0.000000 14 H 3.077305 3.815320 2.422124 0.000000 15 H 2.740371 4.138346 3.833915 3.087918 0.000000 16 H 4.305967 4.204891 4.899770 3.833874 2.421973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666656 1.307201 -0.044020 2 6 0 -1.490498 0.054617 -0.114329 3 6 0 -0.701289 -1.193565 0.312066 4 6 0 0.700659 -1.193890 -0.312233 5 6 0 1.490524 0.053859 0.114525 6 6 0 0.667422 1.306811 0.043949 7 1 0 -1.236325 2.233776 -0.085539 8 1 0 -1.858560 -0.069570 -1.154642 9 1 0 -1.249850 -2.107347 0.021329 10 1 0 1.248771 -2.107955 -0.021578 11 1 0 1.857858 -0.070729 1.155057 12 1 0 1.237538 2.233203 0.085279 13 1 0 2.394792 0.157540 -0.517111 14 1 0 0.615886 -1.218925 -1.415732 15 1 0 -0.616614 -1.219101 1.415554 16 1 0 -2.394472 0.158912 0.517634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114474 4.5412661 2.5448466 ********************************************************************** 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 -- -1.07420 -0.94993 -0.94371 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47268 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156641 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245264 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156633 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860946 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877964 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860930 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867971 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867460 0.000000 0.000000 0.000000 14 H 0.000000 0.867546 0.000000 0.000000 15 H 0.000000 0.000000 0.867561 0.000000 16 H 0.000000 0.000000 0.000000 0.867468 Mulliken charges: 1 1 C -0.156641 2 C -0.256192 3 C -0.245281 4 C -0.245264 5 C -0.256202 6 C -0.156633 7 H 0.132024 8 H 0.139054 9 H 0.122035 10 H 0.122036 11 H 0.139070 12 H 0.132029 13 H 0.132540 14 H 0.132454 15 H 0.132439 16 H 0.132532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C 0.015395 3 C 0.009194 4 C 0.009226 5 C 0.015408 6 C -0.024604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3718 Z= 0.0002 Tot= 0.3718 N-N= 1.464424415341D+02 E-N=-2.509597454064D+02 KE=-2.116776403176D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H10|ALS15|06-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-1.3323185817,0.3408441787,-0.1613601385|C,0. 1380204505,0.048073613,-0.090531305|C,0.9507411068,1.2406581621,0.4384 767091|C,0.4875573791,2.5504307642,-0.2135684497|C,-1.0008819469,2.807 6979717,0.0714767879|C,-1.8405266775,1.576096616,-0.1032283416|H,-1.96 89262407,-0.5339432343,-0.2807987195|H,0.4934006632,-0.2295144492,-1.1 05318625|H,2.0274326003,1.07960051,0.250753473|H,1.0960448735,3.396475 909,0.1530002151|H,-1.1266774505,3.1778928544,1.1108481627|H,-2.912227 6024,1.7564795144,-0.1653636898|H,-1.3727440849,3.6172964884,-0.587070 3534|H,0.6516451295,2.4992724763,-1.3071777321|H,0.83330922,1.31068795 39,1.5370273922|H,0.3180164216,-0.8392435087,0.5479760046||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.493e-009|RMSF=1.701e-005| Dipole=0.1348959,0.0547154,0.014411|PG=C01 [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:43:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3323185817,0.3408441787,-0.1613601385 C,0,0.1380204505,0.048073613,-0.090531305 C,0,0.9507411068,1.2406581621,0.4384767091 C,0,0.4875573791,2.5504307642,-0.2135684497 C,0,-1.0008819469,2.8076979717,0.0714767879 C,0,-1.8405266775,1.576096616,-0.1032283416 H,0,-1.9689262407,-0.5339432343,-0.2807987195 H,0,0.4934006632,-0.2295144492,-1.105318625 H,0,2.0274326003,1.07960051,0.250753473 H,0,1.0960448735,3.396475909,0.1530002151 H,0,-1.1266774505,3.1778928544,1.1108481627 H,0,-2.9122276024,1.7564795144,-0.1653636898 H,0,-1.3727440849,3.6172964884,-0.5870703534 H,0,0.6516451295,2.4992724763,-1.3071777321 H,0,0.83330922,1.3106879539,1.5370273922 H,0,0.3180164216,-0.8392435087,0.5479760046 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1105 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1079 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5347 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1047 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.107 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5372 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1047 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.107 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4052 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.921 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6673 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.5121 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.6116 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 110.0347 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.8309 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 105.9304 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 110.8773 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 110.1039 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 109.5435 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 110.2659 calculate D2E/DX2 analytically ! ! A13 A(9,3,15) 106.3338 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 110.8729 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 110.2667 calculate D2E/DX2 analytically ! ! A16 A(3,4,14) 109.6059 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 110.0986 calculate D2E/DX2 analytically ! ! A18 A(5,4,14) 109.5388 calculate D2E/DX2 analytically ! ! A19 A(10,4,14) 106.3524 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 112.5073 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 109.8186 calculate D2E/DX2 analytically ! ! A22 A(4,5,13) 109.6995 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 108.6115 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 110.0418 calculate D2E/DX2 analytically ! ! A25 A(11,5,13) 105.9455 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 123.4079 calculate D2E/DX2 analytically ! ! A27 A(1,6,12) 121.6584 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.9272 calculate D2E/DX2 analytically ! ! A29 L(3,2,16,1,-1) 222.5469 calculate D2E/DX2 analytically ! ! A30 L(4,3,15,2,-1) 220.4207 calculate D2E/DX2 analytically ! ! A31 L(3,2,16,1,-2) 237.3433 calculate D2E/DX2 analytically ! ! A32 L(4,3,15,2,-2) 238.8988 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 15.9163 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -105.8913 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 138.5731 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -164.9973 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 73.1951 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -42.3406 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.4733 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.5011 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.5002 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.4746 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -44.2143 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -166.5158 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 76.8869 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 76.8986 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.403 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -162.0003 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 59.3335 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -178.4685 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -61.7169 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.4594 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -56.2613 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 60.4902 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -44.2367 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 76.8642 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,13) -167.0826 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -166.5326 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) -45.4318 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,13) 70.6215 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,6) 76.8533 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,11) -162.0458 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,13) -45.9926 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 15.9415 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,12) -164.9731 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -105.8474 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,12) 73.238 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,1) 138.5951 calculate D2E/DX2 analytically ! ! D37 D(13,5,6,12) -42.3196 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332319 0.340844 -0.161360 2 6 0 0.138020 0.048074 -0.090531 3 6 0 0.950741 1.240658 0.438477 4 6 0 0.487557 2.550431 -0.213568 5 6 0 -1.000882 2.807698 0.071477 6 6 0 -1.840527 1.576097 -0.103228 7 1 0 -1.968926 -0.533943 -0.280799 8 1 0 0.493401 -0.229514 -1.105319 9 1 0 2.027433 1.079601 0.250753 10 1 0 1.096045 3.396476 0.153000 11 1 0 -1.126677 3.177893 1.110848 12 1 0 -2.912228 1.756480 -0.165364 13 1 0 -1.372744 3.617296 -0.587070 14 1 0 0.651645 2.499272 -1.307178 15 1 0 0.833309 1.310688 1.537027 16 1 0 0.318016 -0.839244 0.547976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500876 0.000000 3 C 2.526229 1.537082 0.000000 4 C 2.863031 2.529645 1.534668 0.000000 5 C 2.499886 2.989795 2.529651 1.537169 0.000000 6 C 1.336975 2.499933 2.863065 2.526159 1.500789 7 H 1.088480 2.194122 3.491565 3.943627 3.496823 8 H 2.132983 1.110470 2.180338 2.919477 3.583628 9 H 3.464611 2.179542 1.104737 2.179484 3.491296 10 H 3.915694 3.491263 2.179486 1.104727 2.179543 11 H 3.116031 3.583091 2.919012 2.180262 1.110478 12 H 2.121356 3.496893 3.943757 3.491593 2.194173 13 H 3.304240 3.907469 3.478324 2.176793 1.107888 14 H 3.147669 2.784316 2.172758 1.107034 2.174088 15 H 2.918058 2.174067 1.107027 2.172807 2.784445 16 H 2.149272 1.107891 2.176769 3.478302 3.907266 6 7 8 9 10 6 C 0.000000 7 H 2.121388 0.000000 8 H 3.116349 2.614491 0.000000 9 H 3.915727 4.342460 2.430220 0.000000 10 H 3.464518 5.003041 3.885145 2.498990 0.000000 11 H 2.132912 4.052628 4.375668 3.884714 2.430174 12 H 1.088550 2.479754 4.052899 5.003155 4.342487 13 H 2.149284 4.205000 4.306859 4.324702 2.586771 14 H 2.917648 4.137783 2.740815 2.517024 1.770476 15 H 3.148060 3.815715 3.077296 1.770263 2.516957 16 H 3.304125 2.451567 1.770851 2.586969 4.324656 11 12 13 14 15 11 H 0.000000 12 H 2.614827 0.000000 13 H 1.771031 2.451629 0.000000 14 H 3.077305 3.815320 2.422124 0.000000 15 H 2.740371 4.138346 3.833915 3.087918 0.000000 16 H 4.305967 4.204891 4.899770 3.833874 2.421973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666656 1.307201 -0.044020 2 6 0 -1.490498 0.054617 -0.114329 3 6 0 -0.701289 -1.193565 0.312066 4 6 0 0.700659 -1.193890 -0.312233 5 6 0 1.490524 0.053859 0.114525 6 6 0 0.667422 1.306811 0.043949 7 1 0 -1.236325 2.233776 -0.085539 8 1 0 -1.858560 -0.069570 -1.154642 9 1 0 -1.249850 -2.107347 0.021329 10 1 0 1.248771 -2.107955 -0.021578 11 1 0 1.857858 -0.070729 1.155057 12 1 0 1.237538 2.233203 0.085279 13 1 0 2.394792 0.157540 -0.517111 14 1 0 0.615886 -1.218925 -1.415732 15 1 0 -0.616614 -1.219101 1.415554 16 1 0 -2.394472 0.158912 0.517634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114474 4.5412661 2.5448466 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4424415341 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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(RPM6) = -0.618505950791E-02 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07420 -0.94993 -0.94371 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47268 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156641 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245264 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156633 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860946 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877964 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860930 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867971 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867460 0.000000 0.000000 0.000000 14 H 0.000000 0.867546 0.000000 0.000000 15 H 0.000000 0.000000 0.867561 0.000000 16 H 0.000000 0.000000 0.000000 0.867468 Mulliken charges: 1 1 C -0.156641 2 C -0.256192 3 C -0.245281 4 C -0.245264 5 C -0.256202 6 C -0.156633 7 H 0.132024 8 H 0.139054 9 H 0.122035 10 H 0.122036 11 H 0.139070 12 H 0.132029 13 H 0.132540 14 H 0.132454 15 H 0.132439 16 H 0.132532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C 0.015395 3 C 0.009194 4 C 0.009226 5 C 0.015408 6 C -0.024604 APT charges: 1 1 C -0.129121 2 C -0.292150 3 C -0.217315 4 C -0.217273 5 C -0.292161 6 C -0.129099 7 H 0.139659 8 H 0.132885 9 H 0.113934 10 H 0.113928 11 H 0.132884 12 H 0.139659 13 H 0.134529 14 H 0.117549 15 H 0.117542 16 H 0.134521 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010539 2 C -0.024744 3 C 0.014161 4 C 0.014204 5 C -0.024748 6 C 0.010559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3718 Z= 0.0002 Tot= 0.3718 N-N= 1.464424415341D+02 E-N=-2.509597454074D+02 KE=-2.116776403154D+01 Exact polarizability: 59.569 -0.005 39.688 2.193 -0.003 28.852 Approx polarizability: 42.264 -0.003 26.399 1.782 -0.002 20.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0163 -2.1840 -0.6573 0.0137 0.0236 0.3175 Low frequencies --- 119.3650 243.6500 343.3650 Diagonal vibrational polarizability: 3.6273997 1.9682196 6.5524095 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 -- 119.3650 243.6500 343.3650 Red. masses -- 1.7421 1.7374 1.8423 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8577 0.2431 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 0.02 0.18 2 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 0.05 -0.01 -0.04 3 6 -0.01 0.04 0.06 0.06 0.05 0.13 0.01 -0.01 0.02 4 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 -0.01 -0.01 -0.02 5 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 -0.05 -0.01 0.04 6 6 -0.02 0.00 0.09 0.00 -0.02 0.06 0.01 0.02 -0.18 7 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 0.01 0.43 8 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 0.35 0.07 -0.17 9 1 -0.01 0.00 0.19 0.04 -0.03 0.44 -0.01 -0.01 0.05 10 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 0.01 -0.01 -0.05 11 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 -0.35 0.07 0.16 12 1 -0.03 0.00 0.26 0.00 -0.03 0.13 0.05 0.01 -0.43 13 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 0.13 -0.12 0.29 14 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 -0.01 0.03 -0.02 15 1 -0.02 0.21 0.06 0.25 0.32 0.12 0.01 0.03 0.02 16 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 -0.13 -0.12 -0.29 4 5 6 A A A Frequencies -- 469.4683 480.1110 672.2161 Red. masses -- 2.7736 4.2415 1.7011 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2742 0.2506 43.4690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.01 0.01 0.19 -0.08 -0.09 0.12 0.00 2 6 -0.05 0.09 0.01 0.27 0.00 0.04 0.05 0.05 0.04 3 6 0.14 0.16 -0.06 0.04 -0.17 0.05 0.03 -0.01 0.03 4 6 0.14 -0.16 -0.06 -0.04 -0.17 -0.05 0.03 0.01 0.03 5 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 0.05 -0.05 0.04 6 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 -0.09 -0.12 0.00 7 1 -0.03 0.14 0.05 -0.12 0.09 -0.24 -0.01 0.14 -0.31 8 1 -0.20 0.09 0.08 0.32 -0.07 0.03 0.34 0.01 -0.08 9 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 0.09 -0.27 10 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 -0.09 -0.27 11 1 -0.20 -0.09 0.08 -0.32 -0.07 -0.03 0.34 -0.01 -0.08 12 1 -0.03 -0.14 0.05 0.12 0.09 0.24 -0.01 -0.14 -0.31 13 1 0.04 0.04 0.17 -0.24 0.02 -0.01 -0.11 0.07 -0.20 14 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 -0.10 0.28 0.02 15 1 0.31 0.38 -0.05 0.07 -0.29 0.04 -0.10 -0.28 0.01 16 1 0.04 -0.04 0.17 0.24 0.02 0.01 -0.11 -0.07 -0.20 7 8 9 A A A Frequencies -- 764.0047 806.1907 918.5483 Red. masses -- 1.3111 1.3468 2.3140 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.3081 6.5429 18.5063 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 0.12 0.01 2 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 3 6 -0.01 0.01 -0.05 0.01 -0.04 -0.06 -0.09 -0.13 -0.04 4 6 -0.01 -0.01 -0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 5 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 6 6 0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 7 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 8 1 0.13 0.11 -0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 9 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 10 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 11 1 0.13 -0.11 -0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 12 1 0.05 0.07 -0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 13 1 -0.13 0.08 -0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 14 1 0.15 -0.16 -0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 15 1 0.15 0.16 -0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 16 1 -0.13 -0.08 -0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 10 11 12 A A A Frequencies -- 929.1956 942.4642 960.7385 Red. masses -- 1.6649 1.5032 1.9410 Frc consts -- 0.8469 0.7867 1.0556 IR Inten -- 5.9453 4.4439 0.6182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 2 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 3 6 0.07 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 4 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 5 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 6 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 7 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 8 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 9 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 10 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 11 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 12 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 13 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 14 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 15 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 16 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 13 14 15 A A A Frequencies -- 995.0894 1027.9243 1071.6987 Red. masses -- 1.9156 2.1217 2.0037 Frc consts -- 1.1176 1.3209 1.3559 IR Inten -- 15.7900 9.1563 0.9066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 2 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 3 6 -0.05 0.10 -0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 4 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 0.02 -0.02 -0.12 5 6 0.14 0.02 0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 6 6 -0.05 0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 7 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 8 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 9 1 -0.41 0.30 -0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 10 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 11 1 0.04 0.03 0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 12 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 0.01 0.04 0.21 13 1 0.15 0.01 0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 14 1 0.04 0.05 -0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 15 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 16 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 17 18 A A A Frequencies -- 1108.8908 1122.2646 1156.1628 Red. masses -- 1.1195 1.2311 1.1447 Frc consts -- 0.8111 0.9135 0.9016 IR Inten -- 4.2284 1.7859 0.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 -0.03 0.01 2 6 0.02 0.01 0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 3 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 -0.01 -0.03 4 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 0.01 -0.03 5 6 0.02 -0.01 0.04 0.04 0.03 0.05 0.03 -0.05 0.03 6 6 0.00 0.02 -0.05 0.01 0.00 0.01 -0.03 0.03 0.01 7 1 -0.09 -0.06 0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 8 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 0.10 -0.05 0.01 9 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 0.28 -0.16 -0.02 10 1 0.13 0.07 -0.01 0.32 0.22 0.03 0.28 0.16 -0.02 11 1 0.08 -0.46 -0.05 0.09 0.17 0.04 0.10 0.05 0.01 12 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 -0.23 0.14 -0.02 13 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 14 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 -0.17 -0.19 -0.01 15 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 -0.17 0.19 -0.01 16 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 19 20 21 A A A Frequencies -- 1168.7755 1184.4490 1193.3334 Red. masses -- 1.2399 1.4383 1.3884 Frc consts -- 0.9979 1.1889 1.1649 IR Inten -- 0.1099 1.4543 0.1907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.04 0.01 2 6 -0.01 0.04 -0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 3 6 0.05 -0.04 0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 4 6 -0.05 -0.04 -0.05 0.08 0.02 -0.11 -0.03 -0.06 -0.06 5 6 0.01 0.05 0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 6 6 -0.01 -0.02 0.01 0.00 0.00 0.02 0.02 -0.04 0.01 7 1 0.34 0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 8 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 9 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 10 1 -0.42 -0.23 0.07 0.03 0.04 0.04 0.07 0.02 -0.04 11 1 -0.02 0.27 0.05 0.07 0.49 0.04 0.04 0.46 0.08 12 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 13 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 14 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 15 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 16 1 0.03 -0.01 0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 22 23 24 A A A Frequencies -- 1225.9965 1268.1817 1269.7439 Red. masses -- 1.0649 1.0977 1.1222 Frc consts -- 0.9431 1.0401 1.0660 IR Inten -- 0.9974 58.6955 0.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 3 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 8 1 0.03 0.23 -0.06 -0.46 0.03 0.19 -0.44 0.04 0.18 9 1 0.18 -0.10 -0.02 0.01 -0.03 0.07 0.07 -0.02 -0.07 10 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.06 11 1 -0.03 0.23 0.06 -0.45 -0.03 0.18 0.46 0.04 -0.18 12 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 13 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.26 -0.04 0.41 14 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 15 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 16 1 0.01 0.31 -0.03 -0.27 -0.04 -0.42 -0.25 -0.04 -0.40 25 26 27 A A A Frequencies -- 1283.5278 1289.0033 1293.2778 Red. masses -- 2.0738 1.1002 1.2389 Frc consts -- 2.0129 1.0770 1.2209 IR Inten -- 0.0330 19.3802 8.7812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.00 2 6 -0.03 0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 3 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 4 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 5 6 0.03 0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 6 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 7 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 8 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 9 1 -0.09 0.10 -0.10 -0.04 -0.10 0.48 0.11 -0.15 0.41 10 1 0.09 0.10 0.10 0.04 -0.10 -0.47 0.11 0.15 0.42 11 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 12 1 0.38 -0.26 0.03 0.02 -0.02 0.00 -0.02 0.00 0.00 13 1 0.10 0.09 0.13 0.04 0.02 0.07 0.03 -0.10 0.04 14 1 0.33 0.24 -0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 15 1 -0.33 0.24 0.05 -0.27 -0.41 -0.01 -0.17 -0.47 -0.02 16 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 28 29 30 A A A Frequencies -- 1308.1971 1323.8294 1344.8366 Red. masses -- 1.8263 1.2996 1.7431 Frc consts -- 1.8415 1.3420 1.8574 IR Inten -- 11.6273 4.0024 25.1843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 2 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.16 -0.02 3 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 4 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 5 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 6 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 7 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 8 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 9 1 -0.28 0.04 0.34 -0.27 0.15 0.04 0.24 -0.19 0.06 10 1 -0.28 -0.04 0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 11 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 12 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 13 1 -0.01 0.21 0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 14 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 15 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 16 1 -0.01 -0.21 0.05 0.00 0.32 -0.06 0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.3622 1801.0565 2663.7042 Red. masses -- 2.0047 9.2581 1.0776 Frc consts -- 2.1666 17.6940 4.5050 IR Inten -- 1.0845 0.6452 1.2994 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 2 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 0.04 3 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 4 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 5 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 6 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 7 1 -0.45 -0.24 -0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 8 1 -0.03 0.07 -0.01 -0.04 -0.11 0.07 -0.16 -0.05 -0.38 9 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 0.14 0.23 0.06 10 1 -0.31 -0.18 0.00 0.03 0.02 0.01 -0.14 0.23 -0.06 11 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 0.15 -0.05 0.37 12 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 13 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 -0.29 -0.03 0.18 14 1 -0.18 -0.11 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.36 15 1 -0.18 0.11 0.01 -0.01 0.00 0.00 0.02 -0.02 0.37 16 1 -0.05 0.13 -0.05 -0.02 -0.19 -0.06 0.29 -0.03 -0.18 34 35 36 A A A Frequencies -- 2665.6111 2678.0485 2686.5821 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6341 IR Inten -- 26.5778 10.3911 77.6328 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 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 3 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 4 6 0.01 -0.01 0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 5 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 1 0.18 0.06 0.44 0.12 0.04 0.29 0.08 0.02 0.17 9 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 0.25 0.42 0.11 10 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 11 1 0.18 -0.06 0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 12 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 13 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 -0.21 -0.02 0.13 14 1 -0.01 -0.01 -0.24 -0.02 -0.03 -0.39 0.02 0.03 0.39 15 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 0.02 -0.03 0.39 16 1 -0.35 0.03 0.21 -0.28 0.03 0.17 -0.20 0.02 0.13 37 38 39 A A A Frequencies -- 2738.6529 2740.0931 2743.7537 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6336 IR Inten -- 57.5415 2.5724 25.2919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 5 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 8 1 0.15 0.06 0.43 -0.15 -0.06 -0.45 0.01 0.00 0.04 9 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.26 -0.44 -0.14 10 1 0.05 -0.09 0.03 0.02 -0.03 0.01 0.27 -0.44 0.15 11 1 0.15 -0.06 0.45 0.15 -0.06 0.44 -0.02 0.00 -0.04 12 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 13 1 0.42 0.05 -0.30 0.40 0.05 -0.29 0.00 0.00 0.00 14 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 15 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.45 16 1 0.40 -0.05 -0.29 -0.42 0.05 0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7744 2747.7661 2759.5345 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7375 4.6929 4.8325 IR Inten -- 83.7399 25.3798 48.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 3 6 0.01 0.01 -0.01 -0.02 -0.03 0.03 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 6 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.36 0.57 -0.03 -0.10 0.16 -0.01 -0.37 0.59 -0.03 8 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 9 1 -0.07 -0.11 -0.04 0.21 0.36 0.12 -0.01 -0.02 -0.01 10 1 -0.06 0.11 -0.04 0.21 -0.35 0.12 0.01 -0.02 0.01 11 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 12 1 -0.36 -0.57 -0.03 -0.10 -0.16 -0.01 0.37 0.58 0.03 13 1 -0.05 0.00 0.03 -0.05 0.00 0.04 0.08 0.01 -0.05 14 1 0.01 0.00 0.15 -0.04 -0.01 -0.51 0.00 0.00 -0.02 15 1 0.01 0.00 0.15 -0.04 0.01 -0.51 0.00 0.00 0.02 16 1 -0.04 0.00 0.03 -0.05 0.00 0.04 -0.08 0.01 0.05 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 -- 383.05452 397.40926 709.17486 X 1.00000 -0.00020 0.00247 Y 0.00020 1.00000 -0.00001 Z -0.00247 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12213 Rotational constants (GHZ): 4.71145 4.54127 2.54485 Zero-point vibrational energy 356543.6 (Joules/Mol) 85.21597 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.74 350.56 494.02 675.46 690.77 (Kelvin) 967.17 1099.23 1159.93 1321.58 1336.90 1355.99 1382.29 1431.71 1478.95 1541.93 1595.44 1614.69 1663.46 1681.61 1704.16 1716.94 1763.93 1824.63 1826.88 1846.71 1854.59 1860.74 1882.20 1904.69 1934.92 1948.62 2591.32 3832.47 3835.22 3853.11 3865.39 3940.31 3942.38 3947.64 3950.55 3953.42 3970.35 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.629 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724418D-49 -49.140011 -113.149056 Total V=0 0.210696D+14 13.323655 30.678850 Vib (Bot) 0.210727D-61 -61.676280 -142.014884 Vib (Bot) 1 0.171229D+01 0.233577 0.537831 Vib (Bot) 2 0.803417D+00 -0.095059 -0.218881 Vib (Bot) 3 0.539626D+00 -0.267907 -0.616878 Vib (Bot) 4 0.359449D+00 -0.444363 -1.023184 Vib (Bot) 5 0.348317D+00 -0.458026 -1.054643 Vib (V=0) 0.612894D+01 0.787386 1.813022 Vib (V=0) 1 0.228380D+01 0.358658 0.825840 Vib (V=0) 2 0.144630D+01 0.160258 0.369007 Vib (V=0) 3 0.123566D+01 0.091899 0.211606 Vib (V=0) 4 0.111579D+01 0.047584 0.109567 Vib (V=0) 5 0.110936D+01 0.045074 0.103787 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117618D+06 5.070472 11.675194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025751 0.000015757 0.000003281 2 6 -0.000025339 -0.000033982 0.000001949 3 6 0.000025698 0.000045696 -0.000009227 4 6 -0.000000050 -0.000027699 0.000023506 5 6 0.000034808 0.000023732 -0.000005068 6 6 -0.000040299 -0.000037314 -0.000008463 7 1 -0.000012689 -0.000002802 -0.000005608 8 1 -0.000005506 0.000007745 -0.000010470 9 1 -0.000001075 -0.000016684 -0.000006360 10 1 -0.000007371 0.000009255 -0.000011166 11 1 -0.000015420 0.000004095 0.000001230 12 1 0.000018803 -0.000002097 0.000005487 13 1 0.000001320 -0.000004820 0.000007456 14 1 0.000008229 0.000009409 -0.000002659 15 1 -0.000007789 0.000003081 0.000010316 16 1 0.000000927 0.000006627 0.000005796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045696 RMS 0.000017012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030659 RMS 0.000007335 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00128 0.00386 0.00792 0.01665 0.01733 Eigenvalues --- 0.02920 0.03362 0.03398 0.03482 0.03566 Eigenvalues --- 0.04165 0.04277 0.04831 0.06452 0.07325 Eigenvalues --- 0.07586 0.07798 0.08712 0.09439 0.09597 Eigenvalues --- 0.09854 0.10798 0.10861 0.14161 0.14356 Eigenvalues --- 0.15741 0.24501 0.24786 0.25349 0.25388 Eigenvalues --- 0.25463 0.25531 0.25976 0.27149 0.27325 Eigenvalues --- 0.27951 0.32679 0.36376 0.36435 0.38155 Eigenvalues --- 0.43805 0.71522 Angle between quadratic step and forces= 68.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022663 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83624 -0.00001 0.00000 -0.00007 -0.00007 2.83618 R2 2.52652 -0.00002 0.00000 -0.00003 -0.00003 2.52649 R3 2.05693 0.00001 0.00000 0.00005 0.00005 2.05698 R4 2.90466 0.00003 0.00000 0.00014 0.00014 2.90481 R5 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R6 2.09361 0.00000 0.00000 -0.00003 -0.00003 2.09358 R7 2.90010 -0.00001 0.00000 -0.00010 -0.00010 2.90000 R8 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R9 2.09198 0.00001 0.00000 0.00004 0.00004 2.09202 R10 2.90483 0.00000 0.00000 -0.00002 -0.00002 2.90481 R11 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R12 2.09199 0.00000 0.00000 0.00003 0.00003 2.09202 R13 2.83608 0.00003 0.00000 0.00010 0.00010 2.83618 R14 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851 R15 2.09360 -0.00001 0.00000 -0.00002 -0.00002 2.09358 R16 2.05706 -0.00002 0.00000 -0.00008 -0.00008 2.05698 A1 2.15383 0.00000 0.00000 0.00002 0.00002 2.15385 A2 2.00575 0.00001 0.00000 0.00008 0.00008 2.00583 A3 2.12350 -0.00001 0.00000 -0.00010 -0.00010 2.12340 A4 1.96371 0.00000 0.00000 0.00003 0.00003 1.96373 A5 1.89563 0.00000 0.00000 -0.00010 -0.00010 1.89553 A6 1.92047 0.00000 0.00000 0.00006 0.00006 1.92053 A7 1.91691 0.00000 0.00000 -0.00007 -0.00007 1.91684 A8 1.84883 0.00001 0.00000 0.00017 0.00017 1.84901 A9 1.93517 0.00000 0.00000 0.00004 0.00004 1.93521 A10 1.92168 -0.00001 0.00000 -0.00020 -0.00020 1.92148 A11 1.91189 0.00000 0.00000 -0.00006 -0.00006 1.91183 A12 1.92450 0.00001 0.00000 0.00014 0.00014 1.92465 A13 1.85587 0.00000 0.00000 0.00012 0.00012 1.85599 A14 1.93510 0.00000 0.00000 0.00011 0.00011 1.93521 A15 1.92452 0.00001 0.00000 0.00013 0.00013 1.92465 A16 1.91298 0.00000 0.00000 0.00003 0.00003 1.91302 A17 1.92158 0.00000 0.00000 -0.00011 -0.00011 1.92148 A18 1.91181 0.00000 0.00000 0.00002 0.00002 1.91183 A19 1.85620 -0.00001 0.00000 -0.00020 -0.00020 1.85599 A20 1.96362 0.00000 0.00000 0.00011 0.00011 1.96373 A21 1.91670 0.00001 0.00000 0.00014 0.00014 1.91684 A22 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A23 1.89563 -0.00001 0.00000 -0.00010 -0.00010 1.89553 A24 1.92059 0.00000 0.00000 -0.00006 -0.00006 1.92053 A25 1.84910 0.00000 0.00000 -0.00009 -0.00009 1.84901 A26 2.15387 0.00000 0.00000 -0.00003 -0.00003 2.15385 A27 2.12334 0.00000 0.00000 0.00006 0.00006 2.12340 A28 2.00586 0.00000 0.00000 -0.00003 -0.00003 2.00583 A29 3.88418 0.00000 0.00000 0.00009 0.00009 3.88426 A30 3.84707 0.00000 0.00000 -0.00002 -0.00002 3.84705 A31 4.14242 0.00000 0.00000 0.00004 0.00004 4.14247 A32 4.16957 0.00000 0.00000 0.00006 0.00006 4.16964 D1 0.27779 0.00000 0.00000 0.00014 0.00014 0.27793 D2 -1.84815 0.00000 0.00000 0.00028 0.00028 -1.84788 D3 2.41856 0.00000 0.00000 0.00009 0.00009 2.41865 D4 -2.87975 0.00000 0.00000 0.00005 0.00005 -2.87970 D5 1.27750 0.00000 0.00000 0.00019 0.00019 1.27768 D6 -0.73898 -0.00001 0.00000 0.00000 0.00000 -0.73898 D7 -0.02571 0.00000 0.00000 0.00001 0.00001 -0.02570 D8 3.13289 0.00000 0.00000 0.00009 0.00009 3.13297 D9 3.13287 0.00000 0.00000 0.00010 0.00010 3.13297 D10 0.00828 0.00000 0.00000 0.00018 0.00018 0.00846 D11 -0.77168 0.00000 0.00000 0.00001 0.00001 -0.77168 D12 -2.90625 0.00000 0.00000 -0.00007 -0.00007 -2.90631 D13 1.34193 0.00000 0.00000 -0.00006 -0.00006 1.34187 D14 1.34213 0.00000 0.00000 -0.00015 -0.00015 1.34198 D15 -0.79243 -0.00001 0.00000 -0.00023 -0.00023 -0.79266 D16 -2.82744 -0.00001 0.00000 -0.00022 -0.00022 -2.82766 D17 1.03556 -0.00001 0.00000 -0.00030 -0.00030 1.03526 D18 -3.11486 0.00000 0.00000 -0.00027 -0.00027 -3.11513 D19 -1.07716 0.00000 0.00000 -0.00042 -0.00042 -1.07759 D20 -3.11470 -0.00001 0.00000 -0.00043 -0.00043 -3.11513 D21 -0.98195 -0.00001 0.00000 -0.00040 -0.00040 -0.98235 D22 1.05575 -0.00001 0.00000 -0.00055 -0.00055 1.05520 D23 -0.77208 0.00000 0.00000 0.00040 0.00040 -0.77168 D24 1.34153 0.00000 0.00000 0.00045 0.00045 1.34198 D25 -2.91614 0.00000 0.00000 0.00041 0.00041 -2.91573 D26 -2.90654 -0.00001 0.00000 0.00023 0.00023 -2.90631 D27 -0.79293 -0.00001 0.00000 0.00028 0.00028 -0.79266 D28 1.23258 -0.00001 0.00000 0.00024 0.00024 1.23282 D29 1.34134 0.00000 0.00000 0.00053 0.00053 1.34187 D30 -2.82823 0.00000 0.00000 0.00058 0.00058 -2.82766 D31 -0.80272 0.00000 0.00000 0.00054 0.00054 -0.80218 D32 0.27823 0.00000 0.00000 -0.00030 -0.00030 0.27793 D33 -2.87932 0.00000 0.00000 -0.00038 -0.00038 -2.87970 D34 -1.84739 -0.00001 0.00000 -0.00049 -0.00049 -1.84788 D35 1.27824 -0.00001 0.00000 -0.00056 -0.00056 1.27768 D36 2.41894 0.00000 0.00000 -0.00029 -0.00029 2.41865 D37 -0.73862 0.00000 0.00000 -0.00036 -0.00036 -0.73898 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-2.622630D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1105 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5347 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1047 -DE/DX = 0.0 ! ! R9 R(3,15) 1.107 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1047 -DE/DX = 0.0 ! ! R12 R(4,14) 1.107 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4052 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.921 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6673 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5121 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6116 -DE/DX = 0.0 ! ! A6 A(1,2,16) 110.0347 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.8309 -DE/DX = 0.0 ! ! A8 A(8,2,16) 105.9304 -DE/DX = 0.0 ! ! A9 A(2,3,4) 110.8773 -DE/DX = 0.0 ! ! A10 A(2,3,9) 110.1039 -DE/DX = 0.0 ! ! A11 A(2,3,15) 109.5435 -DE/DX = 0.0 ! ! A12 A(4,3,9) 110.2659 -DE/DX = 0.0 ! ! A13 A(9,3,15) 106.3338 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.8729 -DE/DX = 0.0 ! ! A15 A(3,4,10) 110.2667 -DE/DX = 0.0 ! ! A16 A(3,4,14) 109.6059 -DE/DX = 0.0 ! ! A17 A(5,4,10) 110.0986 -DE/DX = 0.0 ! ! A18 A(5,4,14) 109.5388 -DE/DX = 0.0 ! ! A19 A(10,4,14) 106.3524 -DE/DX = 0.0 ! ! A20 A(4,5,6) 112.5073 -DE/DX = 0.0 ! ! A21 A(4,5,11) 109.8186 -DE/DX = 0.0 ! ! A22 A(4,5,13) 109.6995 -DE/DX = 0.0 ! ! A23 A(6,5,11) 108.6115 -DE/DX = 0.0 ! ! A24 A(6,5,13) 110.0418 -DE/DX = 0.0 ! ! A25 A(11,5,13) 105.9455 -DE/DX = 0.0 ! ! A26 A(1,6,5) 123.4079 -DE/DX = 0.0 ! ! A27 A(1,6,12) 121.6584 -DE/DX = 0.0 ! ! A28 A(5,6,12) 114.9272 -DE/DX = 0.0 ! ! A29 L(3,2,16,1,-1) 222.5469 -DE/DX = 0.0 ! ! A30 L(4,3,15,2,-1) 220.4207 -DE/DX = 0.0 ! ! A31 L(3,2,16,1,-2) 237.3433 -DE/DX = 0.0 ! ! A32 L(4,3,15,2,-2) 238.8988 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.9163 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -105.8913 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 138.5731 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -164.9973 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 73.1951 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -42.3406 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.4733 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.5011 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.5002 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.4746 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.2143 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -166.5158 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 76.8869 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 76.8986 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.403 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -162.0003 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 59.3335 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -178.4685 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -61.7169 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.4594 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -56.2613 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 60.4902 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -44.2367 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 76.8642 -DE/DX = 0.0 ! ! D25 D(3,4,5,13) -167.0826 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -166.5326 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -45.4318 -DE/DX = 0.0 ! ! D28 D(10,4,5,13) 70.6215 -DE/DX = 0.0 ! ! D29 D(14,4,5,6) 76.8533 -DE/DX = 0.0 ! ! D30 D(14,4,5,11) -162.0458 -DE/DX = 0.0 ! ! D31 D(14,4,5,13) -45.9926 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 15.9415 -DE/DX = 0.0 ! ! D33 D(4,5,6,12) -164.9731 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -105.8474 -DE/DX = 0.0 ! ! D35 D(11,5,6,12) 73.238 -DE/DX = 0.0 ! ! D36 D(13,5,6,1) 138.5951 -DE/DX = 0.0 ! ! D37 D(13,5,6,12) -42.3196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H10|ALS15|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.3323185817,0.3408441787,-0.1613601385|C,0.138 0204505,0.048073613,-0.090531305|C,0.9507411068,1.2406581621,0.4384767 091|C,0.4875573791,2.5504307642,-0.2135684497|C,-1.0008819469,2.807697 9717,0.0714767879|C,-1.8405266775,1.576096616,-0.1032283416|H,-1.96892 62407,-0.5339432343,-0.2807987195|H,0.4934006632,-0.2295144492,-1.1053 18625|H,2.0274326003,1.07960051,0.250753473|H,1.0960448735,3.396475909 ,0.1530002151|H,-1.1266774505,3.1778928544,1.1108481627|H,-2.912227602 4,1.7564795144,-0.1653636898|H,-1.3727440849,3.6172964884,-0.587070353 4|H,0.6516451295,2.4992724763,-1.3071777321|H,0.83330922,1.3106879539, 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:43:38 2018.