Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2896. 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\frozeng uessts_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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 -0.66666 1.3072 -0.04402 C -1.66068 0.32378 -0.20628 C -0.5311 -1.46272 0.40401 C 0.53036 -1.46291 -0.40424 C 1.66082 0.32288 0.20653 C 0.66742 1.30681 0.04395 H -1.23633 2.23378 -0.08554 H -2.02875 0.19959 -1.24659 H -1.07966 -2.37651 0.11328 H 1.07847 -2.37697 -0.11359 H 2.02815 0.19829 1.24707 H 1.23754 2.2332 0.08528 H 2.56509 0.42656 -0.4251 H 0.44559 -1.48794 -1.50774 H -0.44643 -1.48826 1.5075 H -2.56466 0.42807 0.42569 The following ModRedundant input section has been read: B 2 3 F B 4 5 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 estimate D2E/DX2 ! ! R2 R(1,6) 1.337 estimate D2E/DX2 ! ! R3 R(1,7) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 2.2 Frozen ! ! R5 R(2,8) 1.1105 estimate D2E/DX2 ! ! R6 R(2,16) 1.1079 estimate D2E/DX2 ! ! R7 R(3,4) 1.3342 estimate D2E/DX2 ! ! R8 R(3,9) 1.1047 estimate D2E/DX2 ! ! R9 R(3,15) 1.107 estimate D2E/DX2 ! ! R10 R(4,5) 2.2 Frozen ! ! R11 R(4,10) 1.1047 estimate D2E/DX2 ! ! R12 R(4,14) 1.107 estimate D2E/DX2 ! ! R13 R(5,6) 1.4076 estimate D2E/DX2 ! ! R14 R(5,11) 1.1105 estimate D2E/DX2 ! ! R15 R(5,13) 1.1079 estimate D2E/DX2 ! ! R16 R(6,12) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,6) 135.3979 estimate D2E/DX2 ! ! A2 A(2,1,7) 102.7521 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.6673 estimate D2E/DX2 ! ! A4 A(1,2,3) 99.9485 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.8449 estimate D2E/DX2 ! ! A6 A(1,2,16) 116.4016 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.831 estimate D2E/DX2 ! ! A8 A(3,2,16) 109.7033 estimate D2E/DX2 ! ! A9 A(8,2,16) 105.9303 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.9192 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.1039 estimate D2E/DX2 ! ! A12 A(2,3,15) 109.5435 estimate D2E/DX2 ! ! A13 A(4,3,9) 103.6219 estimate D2E/DX2 ! ! A14 A(4,3,15) 122.8896 estimate D2E/DX2 ! ! A15 A(9,3,15) 106.3338 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.917 estimate D2E/DX2 ! ! A17 A(3,4,10) 103.6189 estimate D2E/DX2 ! ! A18 A(3,4,14) 122.8854 estimate D2E/DX2 ! ! A19 A(5,4,10) 110.0987 estimate D2E/DX2 ! ! A20 A(5,4,14) 109.5388 estimate D2E/DX2 ! ! A21 A(10,4,14) 106.3523 estimate D2E/DX2 ! ! A22 A(4,5,6) 99.9445 estimate D2E/DX2 ! ! A23 A(4,5,11) 109.8186 estimate D2E/DX2 ! ! A24 A(4,5,13) 109.6995 estimate D2E/DX2 ! ! A25 A(6,5,11) 114.8408 estimate D2E/DX2 ! ! A26 A(6,5,13) 116.4076 estimate D2E/DX2 ! ! A27 A(11,5,13) 105.9454 estimate D2E/DX2 ! ! A28 A(1,6,5) 135.398 estimate D2E/DX2 ! ! A29 A(1,6,12) 121.6584 estimate D2E/DX2 ! ! A30 A(5,6,12) 102.7604 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 19.0279 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -98.4088 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 137.0122 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -166.0722 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 76.4912 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -48.0878 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -11.2272 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 174.6278 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 174.6196 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.4746 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -56.0839 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -166.5158 estimate D2E/DX2 ! ! D13 D(1,2,3,15) 76.8869 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 65.029 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -45.4029 estimate D2E/DX2 ! ! D16 D(8,2,3,15) -162.0003 estimate D2E/DX2 ! ! D17 D(16,2,3,4) -178.9268 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 70.6413 estimate D2E/DX2 ! ! D19 D(16,2,3,15) -45.956 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 66.4678 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -178.4255 estimate D2E/DX2 ! ! D22 D(2,3,4,14) -58.3187 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -178.4177 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -63.311 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 56.7958 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -58.3308 estimate D2E/DX2 ! ! D27 D(15,3,4,10) 56.776 estimate D2E/DX2 ! ! D28 D(15,3,4,14) 176.8827 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -56.1073 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 64.9935 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -178.9533 estimate D2E/DX2 ! ! D32 D(10,4,5,6) -166.5326 estimate D2E/DX2 ! ! D33 D(10,4,5,11) -45.4318 estimate D2E/DX2 ! ! D34 D(10,4,5,13) 70.6214 estimate D2E/DX2 ! ! D35 D(14,4,5,6) 76.8533 estimate D2E/DX2 ! ! D36 D(14,4,5,11) -162.0458 estimate D2E/DX2 ! ! D37 D(14,4,5,13) -45.9926 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 19.0577 estimate D2E/DX2 ! ! D39 D(4,5,6,12) -166.0501 estimate D2E/DX2 ! ! D40 D(11,5,6,1) -98.3601 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 76.5321 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 137.0376 estimate D2E/DX2 ! ! D43 D(13,5,6,12) -48.0702 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666656 1.307201 -0.044020 2 6 0 -1.660684 0.323777 -0.206278 3 6 0 -0.531103 -1.462725 0.404015 4 6 0 0.530363 -1.462907 -0.404243 5 6 0 1.660820 0.322876 0.206535 6 6 0 0.667422 1.306811 0.043949 7 1 0 -1.236325 2.233776 -0.085539 8 1 0 -2.028746 0.199590 -1.246591 9 1 0 -1.079664 -2.376507 0.113278 10 1 0 1.078475 -2.376972 -0.113588 11 1 0 2.028154 0.198288 1.247067 12 1 0 1.237538 2.233203 0.085279 13 1 0 2.565088 0.426557 -0.425101 14 1 0 0.445590 -1.487942 -1.507742 15 1 0 -0.446428 -1.488261 1.507503 16 1 0 -2.564658 0.428072 0.425686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407673 0.000000 3 C 2.809199 2.200000 0.000000 4 C 3.039097 2.834099 1.334162 0.000000 5 C 2.539453 3.347059 2.834059 2.200000 0.000000 6 C 1.336975 2.539498 3.039151 2.809092 1.407623 7 H 1.088480 1.960295 3.794881 4.109528 3.482858 8 H 2.127973 1.110470 2.780418 3.165831 3.967326 9 H 3.710124 2.780510 1.104737 1.922155 3.847806 10 H 4.077186 3.847808 1.922108 1.104727 2.780428 11 H 3.187255 3.966798 3.165359 2.780246 1.110479 12 H 2.121356 3.482902 4.109692 3.794859 1.960414 13 H 3.371191 4.232682 3.720647 2.776799 1.107887 14 H 3.345504 3.067984 2.146946 1.107034 2.773912 15 H 3.204736 2.773976 1.107027 2.146982 3.068098 16 H 2.143806 1.107892 2.776856 3.720717 4.232465 6 7 8 9 10 6 C 0.000000 7 H 2.121387 0.000000 8 H 3.187594 2.472627 0.000000 9 H 4.077247 4.617226 3.063703 0.000000 10 H 3.709991 5.159271 4.192516 2.170030 0.000000 11 H 2.127888 4.071348 4.762013 4.192085 3.063532 12 H 1.088551 2.479753 4.071618 5.159422 4.617202 13 H 2.143827 4.222805 4.672223 4.629388 3.188547 14 H 3.204309 4.324659 3.006377 2.396591 1.770475 15 H 3.345905 4.124958 3.596888 1.770263 2.396470 16 H 3.371090 2.299214 1.770851 3.188804 4.629417 11 12 13 14 15 11 H 0.000000 12 H 2.472995 0.000000 13 H 1.771031 2.299315 0.000000 14 H 3.596783 4.124538 3.054453 0.000000 15 H 3.005965 4.325246 4.058412 3.144423 0.000000 16 H 4.671337 4.222685 5.199821 4.058429 3.054433 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 1.307060 0.668360 -0.005484 2 6 0 0.323425 1.669889 -0.110096 3 6 0 -1.462828 0.506594 0.434004 4 6 0 -1.462804 -0.506457 -0.434165 5 6 0 0.323228 -1.669904 0.110340 6 6 0 1.306952 -0.668571 0.005347 7 1 0 2.233515 1.239671 -0.014065 8 1 0 0.199140 2.097349 -1.127433 9 1 0 -2.376731 1.070827 0.175417 10 1 0 -2.376748 -1.070622 -0.175619 11 1 0 0.198738 -2.096702 1.127939 12 1 0 2.233464 -1.239927 0.013699 13 1 0 0.427085 -2.536190 -0.572431 14 1 0 -1.487879 -0.358147 -1.530932 15 1 0 -1.488324 0.358371 1.530766 16 1 0 0.427543 2.535907 0.572982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0714436 3.7717400 2.1739399 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0473049310 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) = 0.238117215334 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0114 ********************************************************************** 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 -- -1.03278 -0.98691 -0.93335 -0.79829 -0.72203 Alpha occ. eigenvalues -- -0.63945 -0.59336 -0.53923 -0.51328 -0.51098 Alpha occ. eigenvalues -- -0.50742 -0.49011 -0.46666 -0.45158 -0.34424 Alpha occ. eigenvalues -- -0.32670 -0.29983 Alpha virt. eigenvalues -- 0.02176 0.04056 0.05914 0.18303 0.20250 Alpha virt. eigenvalues -- 0.20619 0.21265 0.21800 0.21820 0.22308 Alpha virt. eigenvalues -- 0.22542 0.23328 0.23656 0.24477 0.24528 Alpha virt. eigenvalues -- 0.24645 0.25023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.145067 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.272891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.249258 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249245 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.272919 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145023 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 0.870304 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861314 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876647 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.876641 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870306 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 0.867352 0.000000 0.000000 0.000000 14 H 0.000000 0.857179 0.000000 0.000000 15 H 0.000000 0.000000 0.857193 0.000000 16 H 0.000000 0.000000 0.000000 0.867363 Mulliken charges: 1 1 C -0.145067 2 C -0.272891 3 C -0.249258 4 C -0.249245 5 C -0.272919 6 C -0.145023 7 H 0.129696 8 H 0.138686 9 H 0.123353 10 H 0.123359 11 H 0.138703 12 H 0.129694 13 H 0.132648 14 H 0.142821 15 H 0.142807 16 H 0.132637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015371 2 C -0.001569 3 C 0.016902 4 C 0.016935 5 C -0.001568 6 C -0.015329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5102 Y= 0.0003 Z= 0.0002 Tot= 0.5102 N-N= 1.410473049310D+02 E-N=-2.404551504096D+02 KE=-2.085083114265D+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 0.022922929 0.029060655 -0.001174811 2 6 -0.000968642 -0.097598902 0.015582869 3 6 -0.146909381 0.046049989 0.051003968 4 6 0.146913054 0.046000756 -0.050984697 5 6 0.000926648 -0.097625741 -0.015568103 6 6 -0.022925357 0.029146128 0.001163367 7 1 0.007807730 0.022094525 0.001589139 8 1 0.010623258 -0.011080598 0.009781545 9 1 -0.027062139 0.006399153 0.005109099 10 1 0.027067227 0.006382044 -0.005124114 11 1 -0.010608688 -0.011067812 -0.009798189 12 1 -0.007800220 0.022059003 -0.001600986 13 1 -0.013349793 -0.010914736 -0.001090539 14 1 0.003945939 0.016002675 0.010988810 15 1 -0.003927314 0.016023611 -0.010976443 16 1 0.013344752 -0.010930749 0.001099084 ------------------------------------------------------------------- Cartesian Forces: Max 0.146913054 RMS 0.040732835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141915136 RMS 0.023784512 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00909 0.01404 0.02275 0.02506 0.02534 Eigenvalues --- 0.04075 0.04258 0.05383 0.05746 0.05996 Eigenvalues --- 0.06101 0.06466 0.06971 0.07152 0.07835 Eigenvalues --- 0.07950 0.08029 0.08222 0.08774 0.10622 Eigenvalues --- 0.11629 0.15953 0.15969 0.17265 0.19104 Eigenvalues --- 0.21904 0.32549 0.32550 0.32824 0.32825 Eigenvalues --- 0.32916 0.32917 0.33164 0.33165 0.34981 Eigenvalues --- 0.34989 0.42211 0.42998 0.54555 0.56977 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.03311088D-02 EMin= 9.08766671D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.05594925 RMS(Int)= 0.00155329 Iteration 2 RMS(Cart)= 0.00129422 RMS(Int)= 0.00065119 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00065119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065119 Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66012 0.05315 0.00000 0.07691 0.07712 2.73724 R2 2.52652 -0.00542 0.00000 -0.00205 -0.00176 2.52476 R3 2.05693 0.01466 0.00000 0.02433 0.02433 2.08126 R4 4.15740 -0.08605 0.00000 0.00000 0.00000 4.15740 R5 2.09848 -0.01145 0.00000 -0.02014 -0.02014 2.07835 R6 2.09361 -0.01129 0.00000 -0.01973 -0.01973 2.07388 R7 2.52120 0.14192 0.00000 0.15739 0.15725 2.67845 R8 2.08765 0.00680 0.00000 0.01179 0.01179 2.09944 R9 2.09198 -0.01161 0.00000 -0.02025 -0.02025 2.07173 R10 4.15740 -0.08604 0.00000 0.00000 0.00000 4.15740 R11 2.08763 0.00680 0.00000 0.01179 0.01179 2.09942 R12 2.09199 -0.01162 0.00000 -0.02026 -0.02026 2.07173 R13 2.66002 0.05318 0.00000 0.07695 0.07715 2.73718 R14 2.09850 -0.01145 0.00000 -0.02014 -0.02014 2.07836 R15 2.09360 -0.01130 0.00000 -0.01974 -0.01974 2.07386 R16 2.05706 0.01463 0.00000 0.02428 0.02428 2.08135 A1 2.36314 -0.01566 0.00000 -0.02088 -0.02071 2.34243 A2 1.79336 0.02742 0.00000 0.06703 0.06693 1.86029 A3 2.12350 -0.01166 0.00000 -0.04551 -0.04561 2.07789 A4 1.74443 0.01762 0.00000 0.03922 0.03944 1.78387 A5 2.00442 -0.00280 0.00000 0.01688 0.01746 2.02188 A6 2.03159 0.00184 0.00000 0.00283 0.00330 2.03489 A7 1.91691 -0.00841 0.00000 -0.04751 -0.04817 1.86874 A8 1.91468 -0.01885 0.00000 -0.04555 -0.04586 1.86882 A9 1.84883 0.00815 0.00000 0.02423 0.02251 1.87135 A10 1.81373 -0.00124 0.00000 -0.00250 -0.00293 1.81080 A11 1.92168 -0.01638 0.00000 -0.04810 -0.04821 1.87346 A12 1.91190 -0.00247 0.00000 -0.03916 -0.03951 1.87239 A13 1.80854 0.02155 0.00000 0.08320 0.08321 1.89175 A14 2.14483 -0.00323 0.00000 0.00101 0.00021 2.14504 A15 1.85587 0.00016 0.00000 0.00286 0.00007 1.85595 A16 1.81369 -0.00125 0.00000 -0.00250 -0.00294 1.81076 A17 1.80849 0.02155 0.00000 0.08322 0.08323 1.89172 A18 2.14475 -0.00323 0.00000 0.00101 0.00021 2.14497 A19 1.92158 -0.01637 0.00000 -0.04808 -0.04820 1.87339 A20 1.91181 -0.00246 0.00000 -0.03916 -0.03950 1.87231 A21 1.85620 0.00015 0.00000 0.00281 0.00002 1.85622 A22 1.74436 0.01761 0.00000 0.03921 0.03943 1.78379 A23 1.91670 -0.00840 0.00000 -0.04747 -0.04814 1.86856 A24 1.91462 -0.01885 0.00000 -0.04553 -0.04584 1.86878 A25 2.00435 -0.00279 0.00000 0.01691 0.01748 2.02183 A26 2.03170 0.00184 0.00000 0.00281 0.00329 2.03498 A27 1.84910 0.00813 0.00000 0.02418 0.02246 1.87156 A28 2.36314 -0.01566 0.00000 -0.02087 -0.02070 2.34244 A29 2.12334 -0.01165 0.00000 -0.04546 -0.04556 2.07778 A30 1.79351 0.02741 0.00000 0.06698 0.06688 1.86038 D1 0.33210 0.00786 0.00000 -0.00220 -0.00234 0.32976 D2 -1.71756 0.00826 0.00000 0.02271 0.02256 -1.69500 D3 2.39131 -0.00253 0.00000 -0.03023 -0.03040 2.36091 D4 -2.89851 0.00928 0.00000 0.00571 0.00571 -2.89280 D5 1.33502 0.00969 0.00000 0.03062 0.03060 1.36563 D6 -0.83929 -0.00110 0.00000 -0.02232 -0.02235 -0.86164 D7 -0.19595 0.01211 0.00000 0.02378 0.02339 -0.17257 D8 3.04783 0.00911 0.00000 0.01026 0.01011 3.05794 D9 3.04769 0.00911 0.00000 0.01028 0.01013 3.05781 D10 0.00828 0.00611 0.00000 -0.00325 -0.00315 0.00513 D11 -0.97885 0.01017 0.00000 0.02164 0.02138 -0.95746 D12 -2.90625 -0.00718 0.00000 -0.05254 -0.05179 -2.95804 D13 1.34193 0.00358 0.00000 -0.00510 -0.00539 1.33653 D14 1.13497 0.01270 0.00000 0.04155 0.04054 1.17551 D15 -0.79243 -0.00465 0.00000 -0.03263 -0.03264 -0.82507 D16 -2.82744 0.00611 0.00000 0.01481 0.01376 -2.81368 D17 -3.12286 0.00685 0.00000 0.01727 0.01755 -3.10531 D18 1.23292 -0.01050 0.00000 -0.05691 -0.05562 1.17730 D19 -0.80208 0.00025 0.00000 -0.00947 -0.00923 -0.81131 D20 1.16008 0.00408 0.00000 -0.03052 -0.03109 1.12900 D21 -3.11411 -0.00606 0.00000 -0.05212 -0.05271 3.11636 D22 -1.01785 0.01116 0.00000 0.02625 0.02641 -0.99145 D23 -3.11398 -0.00606 0.00000 -0.05214 -0.05273 3.11648 D24 -1.10498 -0.01620 0.00000 -0.07374 -0.07435 -1.17934 D25 0.99127 0.00103 0.00000 0.00463 0.00477 0.99604 D26 -1.01806 0.01117 0.00000 0.02626 0.02642 -0.99164 D27 0.99093 0.00103 0.00000 0.00466 0.00480 0.99573 D28 3.08719 0.01826 0.00000 0.08303 0.08391 -3.11209 D29 -0.97926 0.01017 0.00000 0.02163 0.02137 -0.95788 D30 1.13435 0.01271 0.00000 0.04157 0.04056 1.17491 D31 -3.12332 0.00685 0.00000 0.01727 0.01756 -3.10577 D32 -2.90654 -0.00718 0.00000 -0.05258 -0.05183 -2.95837 D33 -0.79293 -0.00465 0.00000 -0.03264 -0.03264 -0.82558 D34 1.23258 -0.01051 0.00000 -0.05694 -0.05565 1.17693 D35 1.34134 0.00358 0.00000 -0.00510 -0.00539 1.33596 D36 -2.82823 0.00611 0.00000 0.01485 0.01380 -2.81443 D37 -0.80272 0.00026 0.00000 -0.00945 -0.00920 -0.81193 D38 0.33262 0.00786 0.00000 -0.00218 -0.00232 0.33030 D39 -2.89812 0.00929 0.00000 0.00575 0.00574 -2.89238 D40 -1.71671 0.00826 0.00000 0.02269 0.02253 -1.69417 D41 1.33574 0.00968 0.00000 0.03062 0.03060 1.36634 D42 2.39176 -0.00252 0.00000 -0.03020 -0.03037 2.36138 D43 -0.83898 -0.00110 0.00000 -0.02227 -0.02231 -0.86129 Item Value Threshold Converged? Maximum Force 0.140888 0.000450 NO RMS Force 0.019986 0.000300 NO Maximum Displacement 0.231258 0.001800 NO RMS Displacement 0.055730 0.001200 NO Predicted change in Energy=-4.227544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666162 1.348107 -0.044441 2 6 0 -1.668332 0.314014 -0.200673 3 6 0 -0.573674 -1.491759 0.416507 4 6 0 0.572916 -1.491963 -0.416732 5 6 0 1.668457 0.313103 0.200945 6 6 0 0.666927 1.347719 0.044364 7 1 0 -1.199387 2.311022 -0.082561 8 1 0 -2.023148 0.141391 -1.227267 9 1 0 -1.202040 -2.367803 0.148237 10 1 0 1.200851 -2.368335 -0.148567 11 1 0 2.022550 0.140102 1.227732 12 1 0 1.200645 2.310419 0.082270 13 1 0 2.555634 0.386947 -0.440802 14 1 0 0.513527 -1.478147 -1.511348 15 1 0 -0.514352 -1.478414 1.511131 16 1 0 -2.555226 0.388433 0.441413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448483 0.000000 3 C 2.878518 2.200000 0.000000 4 C 3.120884 2.886421 1.417377 0.000000 5 C 2.565520 3.360871 2.886372 2.200000 0.000000 6 C 1.336043 2.565545 3.120932 2.878410 1.448451 7 H 1.101357 2.054726 3.886094 4.208970 3.506649 8 H 2.167177 1.099813 2.733157 3.172438 3.961972 9 H 3.759292 2.744323 1.110975 2.058337 3.928077 10 H 4.160351 3.928094 2.058309 1.110965 2.744253 11 H 3.210431 3.961463 3.171976 2.733009 1.099819 12 H 2.104059 3.506667 4.209095 3.886021 2.054800 13 H 3.385394 4.231414 3.749277 2.731676 1.097440 14 H 3.395762 3.112912 2.213328 1.096313 2.733933 15 H 3.229872 2.733997 1.096312 2.213367 3.113001 16 H 2.173843 1.097449 2.731719 3.749343 4.231193 6 7 8 9 10 6 C 0.000000 7 H 2.104089 0.000000 8 H 3.210728 2.587708 0.000000 9 H 4.160400 4.684515 2.976959 0.000000 10 H 3.759169 5.259456 4.225694 2.421152 0.000000 11 H 2.167121 4.100078 4.732303 4.225266 2.976851 12 H 1.101400 2.405686 4.100294 5.259563 4.684445 13 H 2.173864 4.234452 4.652318 4.696352 3.084220 14 H 3.229442 4.396966 3.022967 2.547328 1.766924 15 H 3.396153 4.167608 3.521230 1.766751 2.547249 16 H 3.385284 2.410227 1.768793 3.084461 4.696378 11 12 13 14 15 11 H 0.000000 12 H 2.588028 0.000000 13 H 1.768931 2.410258 0.000000 14 H 3.521141 4.167131 2.965610 0.000000 15 H 3.022545 4.397512 4.088328 3.192478 0.000000 16 H 4.651451 4.234333 5.186443 4.088355 2.965566 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 1.347513 0.667718 -0.016447 2 6 0 0.313208 1.675348 -0.130458 3 6 0 -1.492326 0.555368 0.440237 4 6 0 -1.492307 -0.555229 -0.440406 5 6 0 0.312998 -1.675360 0.130716 6 6 0 1.347403 -0.667924 0.016311 7 1 0 2.310316 1.202274 -0.032156 8 1 0 0.140494 2.072916 -1.141248 9 1 0 -2.368505 1.194260 0.198593 10 1 0 -2.368543 -1.194052 -0.198832 11 1 0 0.140089 -2.072286 1.141732 12 1 0 2.310215 -1.202562 0.031767 13 1 0 0.387015 -2.534796 -0.547714 14 1 0 -1.478523 -0.449934 -1.531563 15 1 0 -1.478949 0.450144 1.531405 16 1 0 0.387455 2.534518 0.548297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9988078 3.6292318 2.1108853 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 139.7906075670 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007872 0.000001 0.000001 Ang= 0.90 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) = 0.198947158767 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0096 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 -0.000751524 0.008246664 -0.005016439 2 6 0.027428609 -0.073911110 0.021306505 3 6 -0.074340654 0.045258936 -0.009745953 4 6 0.074348821 0.045232433 0.009766214 5 6 -0.027470366 -0.073910652 -0.021306977 6 6 0.000747247 0.008291794 0.005015759 7 1 0.005115230 0.007285805 0.000891425 8 1 0.010377212 -0.007143258 0.007051343 9 1 -0.009997974 0.014163958 0.001073268 10 1 0.010004434 0.014155225 -0.001084106 11 1 -0.010365079 -0.007131204 -0.007065056 12 1 -0.005111627 0.007266193 -0.000898975 13 1 -0.011216468 -0.007345157 -0.002288692 14 1 -0.001545388 0.013441507 0.010357380 15 1 0.001561173 0.013457376 -0.010349527 16 1 0.011216353 -0.007358511 0.002293829 ------------------------------------------------------------------- Cartesian Forces: Max 0.074348821 RMS 0.025412725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090352809 RMS 0.015539796 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.92D-02 DEPred=-4.23D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1060D+00 Trust test= 9.27D-01 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.01383 0.02258 0.02481 0.02527 Eigenvalues --- 0.04208 0.04245 0.05482 0.05824 0.06105 Eigenvalues --- 0.06222 0.06659 0.06819 0.07104 0.07732 Eigenvalues --- 0.07809 0.08010 0.08187 0.08842 0.10695 Eigenvalues --- 0.11565 0.15976 0.16050 0.17607 0.18466 Eigenvalues --- 0.21927 0.31599 0.32550 0.32667 0.32824 Eigenvalues --- 0.32869 0.32917 0.33164 0.33379 0.34985 Eigenvalues --- 0.35149 0.42970 0.43667 0.55961 0.68366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67292276D-02 EMin= 9.10786178D-03 Quartic linear search produced a step of 0.85613. Iteration 1 RMS(Cart)= 0.08613001 RMS(Int)= 0.00667183 Iteration 2 RMS(Cart)= 0.00560971 RMS(Int)= 0.00342431 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00342429 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00342429 Iteration 1 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73724 0.00930 0.06602 -0.03240 0.03398 2.77122 R2 2.52476 -0.00615 -0.00151 -0.00652 -0.00747 2.51729 R3 2.08126 0.00386 0.02083 -0.00640 0.01443 2.09569 R4 4.15740 -0.09035 0.00000 0.00000 0.00000 4.15740 R5 2.07835 -0.00881 -0.01724 -0.02401 -0.04125 2.03710 R6 2.07388 -0.00822 -0.01689 -0.02114 -0.03803 2.03584 R7 2.67845 0.03214 0.13463 -0.06162 0.07242 2.75087 R8 2.09944 -0.00577 0.01009 -0.04054 -0.03045 2.06899 R9 2.07173 -0.01009 -0.01733 -0.02981 -0.04715 2.02458 R10 4.15740 -0.09034 0.00000 0.00000 0.00000 4.15740 R11 2.09942 -0.00577 0.01009 -0.04054 -0.03045 2.06897 R12 2.07173 -0.01009 -0.01734 -0.02982 -0.04716 2.02457 R13 2.73718 0.00932 0.06605 -0.03238 0.03403 2.77121 R14 2.07836 -0.00881 -0.01725 -0.02401 -0.04126 2.03710 R15 2.07386 -0.00822 -0.01690 -0.02114 -0.03804 2.03582 R16 2.08135 0.00384 0.02079 -0.00644 0.01435 2.09570 A1 2.34243 -0.01388 -0.01773 -0.02599 -0.04416 2.29827 A2 1.86029 0.01563 0.05730 0.03516 0.09253 1.95282 A3 2.07789 -0.00170 -0.03904 -0.00780 -0.04683 2.03106 A4 1.78387 0.01248 0.03377 0.04930 0.08394 1.86782 A5 2.02188 -0.00144 0.01495 0.01719 0.03444 2.05632 A6 2.03489 0.00046 0.00283 0.00369 0.00872 2.04361 A7 1.86874 -0.00826 -0.04124 -0.08113 -0.12418 1.74456 A8 1.86882 -0.01220 -0.03926 -0.06944 -0.11008 1.75874 A9 1.87135 0.00666 0.01927 0.05826 0.06572 1.93706 A10 1.81080 0.00344 -0.00251 0.00151 -0.00339 1.80741 A11 1.87346 -0.01159 -0.04128 -0.06554 -0.10600 1.76746 A12 1.87239 -0.00329 -0.03383 -0.05544 -0.09242 1.77997 A13 1.89175 0.01092 0.07124 0.08553 0.15613 2.04788 A14 2.14504 -0.00470 0.00018 -0.03687 -0.04331 2.10173 A15 1.85595 0.00306 0.00006 0.05635 0.04437 1.90032 A16 1.81076 0.00343 -0.00251 0.00150 -0.00340 1.80735 A17 1.89172 0.01092 0.07126 0.08555 0.15617 2.04789 A18 2.14497 -0.00469 0.00018 -0.03683 -0.04327 2.10170 A19 1.87339 -0.01159 -0.04126 -0.06551 -0.10596 1.76743 A20 1.87231 -0.00329 -0.03382 -0.05542 -0.09239 1.77992 A21 1.85622 0.00305 0.00002 0.05625 0.04422 1.90045 A22 1.78379 0.01247 0.03376 0.04930 0.08393 1.86773 A23 1.86856 -0.00825 -0.04121 -0.08106 -0.12408 1.74448 A24 1.86878 -0.01220 -0.03924 -0.06941 -0.11003 1.75875 A25 2.02183 -0.00143 0.01497 0.01723 0.03449 2.05633 A26 2.03498 0.00046 0.00281 0.00365 0.00866 2.04364 A27 1.87156 0.00665 0.01923 0.05817 0.06559 1.93715 A28 2.34244 -0.01389 -0.01772 -0.02601 -0.04417 2.29827 A29 2.07778 -0.00169 -0.03900 -0.00774 -0.04673 2.03105 A30 1.86038 0.01562 0.05725 0.03513 0.09246 1.95284 D1 0.32976 0.00280 -0.00200 -0.02612 -0.02818 0.30158 D2 -1.69500 0.00543 0.01931 0.03201 0.05115 -1.64385 D3 2.36091 -0.00356 -0.02603 -0.07625 -0.10302 2.25789 D4 -2.89280 0.00387 0.00489 -0.00425 0.00133 -2.89147 D5 1.36563 0.00650 0.02620 0.05388 0.08066 1.44628 D6 -0.86164 -0.00249 -0.01914 -0.05438 -0.07351 -0.93516 D7 -0.17257 0.00603 0.02002 0.03632 0.05520 -0.11737 D8 3.05794 0.00435 0.00865 0.01095 0.01962 3.07756 D9 3.05781 0.00436 0.00867 0.01101 0.01971 3.07752 D10 0.00513 0.00268 -0.00270 -0.01436 -0.01587 -0.01074 D11 -0.95746 0.00569 0.01831 0.01774 0.03524 -0.92222 D12 -2.95804 -0.00339 -0.04434 -0.05221 -0.09320 -3.05124 D13 1.33653 0.00021 -0.00462 -0.05914 -0.06475 1.27178 D14 1.17551 0.00657 0.03470 0.02548 0.05451 1.23002 D15 -0.82507 -0.00251 -0.02794 -0.04447 -0.07394 -0.89900 D16 -2.81368 0.00109 0.01178 -0.05140 -0.04549 -2.85917 D17 -3.10531 0.00442 0.01503 0.02032 0.03829 -3.06702 D18 1.17730 -0.00465 -0.04762 -0.04964 -0.09016 1.08714 D19 -0.81131 -0.00105 -0.00790 -0.05656 -0.06171 -0.87302 D20 1.12900 0.00260 -0.02661 -0.05157 -0.07780 1.05120 D21 3.11636 -0.00437 -0.04513 -0.08958 -0.13590 2.98046 D22 -0.99145 0.00719 0.02261 0.04832 0.07211 -0.91933 D23 3.11648 -0.00438 -0.04514 -0.08961 -0.13595 2.98053 D24 -1.17934 -0.01135 -0.06365 -0.12762 -0.19405 -1.37338 D25 0.99604 0.00022 0.00408 0.01028 0.01396 1.01000 D26 -0.99164 0.00720 0.02262 0.04838 0.07219 -0.91946 D27 0.99573 0.00023 0.00411 0.01038 0.01409 1.00981 D28 -3.11209 0.01179 0.07184 0.14828 0.22210 -2.88999 D29 -0.95788 0.00569 0.01830 0.01770 0.03519 -0.92269 D30 1.17491 0.00657 0.03472 0.02552 0.05457 1.22948 D31 -3.10577 0.00442 0.01503 0.02031 0.03828 -3.06749 D32 -2.95837 -0.00340 -0.04437 -0.05229 -0.09332 -3.05169 D33 -0.82558 -0.00251 -0.02795 -0.04447 -0.07394 -0.89952 D34 1.17693 -0.00466 -0.04764 -0.04968 -0.09023 1.08670 D35 1.33596 0.00021 -0.00461 -0.05912 -0.06473 1.27123 D36 -2.81443 0.00110 0.01181 -0.05130 -0.04535 -2.85979 D37 -0.81193 -0.00105 -0.00788 -0.05651 -0.06164 -0.87356 D38 0.33030 0.00280 -0.00199 -0.02608 -0.02813 0.30217 D39 -2.89238 0.00387 0.00491 -0.00414 0.00146 -2.89092 D40 -1.69417 0.00542 0.01929 0.03195 0.05107 -1.64311 D41 1.36634 0.00650 0.02620 0.05389 0.08066 1.44699 D42 2.36138 -0.00356 -0.02600 -0.07618 -0.10294 2.25844 D43 -0.86129 -0.00249 -0.01910 -0.05425 -0.07335 -0.93464 Item Value Threshold Converged? Maximum Force 0.031095 0.000450 NO RMS Force 0.007086 0.000300 NO Maximum Displacement 0.309738 0.001800 NO RMS Displacement 0.085620 0.001200 NO Predicted change in Energy=-1.741970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663467 1.399429 -0.054131 2 6 0 -1.630536 0.306341 -0.197168 3 6 0 -0.604586 -1.544040 0.405756 4 6 0 0.603775 -1.544261 -0.405984 5 6 0 1.630630 0.305440 0.197487 6 6 0 0.664222 1.399052 0.054064 7 1 0 -1.154578 2.393140 -0.088983 8 1 0 -1.937176 0.033150 -1.193859 9 1 0 -1.365944 -2.295990 0.174185 10 1 0 1.364758 -2.296625 -0.174568 11 1 0 1.936578 0.031947 1.194307 12 1 0 1.155911 2.392489 0.088599 13 1 0 2.469242 0.299927 -0.478748 14 1 0 0.542972 -1.428133 -1.469290 15 1 0 -0.543742 -1.428328 1.469112 16 1 0 -2.468875 0.301301 0.479430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466466 0.000000 3 C 2.979760 2.200000 0.000000 4 C 3.224130 2.908690 1.455698 0.000000 5 C 2.554017 3.284959 2.908632 2.200000 0.000000 6 C 1.332090 2.554026 3.224182 2.979663 1.466459 7 H 1.108993 2.143122 4.006076 4.323820 3.492555 8 H 2.188157 1.077986 2.611914 3.092799 3.839170 9 H 3.768518 2.641976 1.094861 2.186661 3.968304 10 H 4.217702 3.968340 2.186658 1.094851 2.641942 11 H 3.191995 3.838723 3.092419 2.611843 1.077985 12 H 2.077662 3.492559 4.323910 4.005929 2.143126 13 H 3.347099 4.109442 3.692016 2.624175 1.077309 14 H 3.384269 3.057913 2.201391 1.071356 2.639398 15 H 3.214158 2.639448 1.071363 2.201413 3.057919 16 H 2.179466 1.077323 2.624174 3.692051 4.109191 6 7 8 9 10 6 C 0.000000 7 H 2.077668 0.000000 8 H 3.192221 2.720802 0.000000 9 H 4.217741 4.701263 2.760932 0.000000 10 H 3.768428 5.324309 4.167682 2.752882 0.000000 11 H 2.188154 4.096011 4.550748 4.167324 2.760986 12 H 1.108995 2.317304 4.096141 5.324370 4.701135 13 H 2.179464 4.203038 4.472033 4.676939 2.838044 14 H 3.213765 4.403300 2.891772 2.664235 1.762361 15 H 3.384614 4.171857 3.342004 1.762297 2.664206 16 H 3.346982 2.535007 1.776093 2.838231 4.676930 11 12 13 14 15 11 H 0.000000 12 H 2.721064 0.000000 13 H 1.776136 2.534864 0.000000 14 H 3.341963 4.171315 2.770899 0.000000 15 H 2.891350 4.403780 3.982348 3.132915 0.000000 16 H 4.471199 4.202963 5.030220 3.982422 2.770781 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 1.400683 0.665127 -0.034261 2 6 0 0.307351 1.635773 -0.148258 3 6 0 -1.542762 0.591763 0.423691 4 6 0 -1.542697 -0.591745 -0.423873 5 6 0 0.307271 -1.635749 0.148552 6 6 0 1.400640 -0.665206 0.034123 7 1 0 2.394271 1.157310 -0.054401 8 1 0 0.034064 1.972057 -1.135315 9 1 0 -2.294907 1.359527 0.215035 10 1 0 -2.294867 -1.359505 -0.215343 11 1 0 0.033874 -1.971482 1.135765 12 1 0 2.394200 -1.157461 0.053905 13 1 0 0.301955 -2.453735 -0.552496 14 1 0 -1.426605 -0.499095 -1.484883 15 1 0 -1.427014 0.499129 1.484747 16 1 0 0.302115 2.453472 0.553144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1166754 3.4731942 2.0795532 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 139.6927512139 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007752 0.000001 -0.000021 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176203986798 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0085 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 -0.013122356 -0.001633199 -0.005270898 2 6 0.041300480 -0.063991291 0.024629821 3 6 -0.038426355 0.057563339 -0.027916888 4 6 0.038448197 0.057546123 0.027938989 5 6 -0.041340693 -0.063967753 -0.024645514 6 6 0.013121595 -0.001632025 0.005274738 7 1 -0.000748830 -0.003385054 -0.000345068 8 1 0.005077034 -0.001679167 -0.001343821 9 1 0.001419875 0.008563700 -0.004398784 10 1 -0.001415583 0.008559101 0.004395869 11 1 -0.005074436 -0.001674788 0.001339751 12 1 0.000747208 -0.003385829 0.000342122 13 1 -0.002507466 -0.002162682 -0.004204157 14 1 -0.003556102 0.006721450 -0.002168265 15 1 0.003562734 0.006724965 0.002167468 16 1 0.002514699 -0.002166890 0.004204639 ------------------------------------------------------------------- Cartesian Forces: Max 0.063991291 RMS 0.022738348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085032343 RMS 0.013326870 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.27D-02 DEPred=-1.74D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-01 DXNew= 8.4853D-01 2.1108D+00 Trust test= 1.31D+00 RLast= 7.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00901 0.01295 0.02236 0.02441 0.02487 Eigenvalues --- 0.04217 0.04393 0.04511 0.05458 0.05759 Eigenvalues --- 0.06043 0.06319 0.06494 0.06950 0.07868 Eigenvalues --- 0.08157 0.08348 0.08475 0.08953 0.10869 Eigenvalues --- 0.11362 0.15990 0.16303 0.18099 0.18322 Eigenvalues --- 0.21981 0.32208 0.32550 0.32728 0.32825 Eigenvalues --- 0.32916 0.33018 0.33164 0.33558 0.34985 Eigenvalues --- 0.35223 0.42849 0.44218 0.56477 0.71348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72982486D-03 EMin= 9.00702899D-03 Quartic linear search produced a step of 0.25933. Iteration 1 RMS(Cart)= 0.03976043 RMS(Int)= 0.00207383 Iteration 2 RMS(Cart)= 0.00141258 RMS(Int)= 0.00145998 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00145998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145998 Iteration 1 RMS(Cart)= 0.00003815 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77122 -0.01121 0.00881 -0.01953 -0.01054 2.76068 R2 2.51729 0.00341 -0.00194 0.01701 0.01534 2.53263 R3 2.09569 -0.00269 0.00374 -0.00874 -0.00500 2.09069 R4 4.15740 -0.08503 0.00000 0.00000 0.00000 4.15740 R5 2.03710 0.00022 -0.01070 0.00550 -0.00520 2.03190 R6 2.03584 0.00069 -0.00986 0.00673 -0.00313 2.03272 R7 2.75087 -0.00920 0.01878 -0.01577 0.00297 2.75384 R8 2.06899 -0.00594 -0.00790 -0.01491 -0.02281 2.04618 R9 2.02458 0.00308 -0.01223 0.01725 0.00502 2.02960 R10 4.15740 -0.08503 0.00000 0.00000 0.00000 4.15740 R11 2.06897 -0.00594 -0.00790 -0.01490 -0.02280 2.04617 R12 2.02457 0.00308 -0.01223 0.01726 0.00503 2.02960 R13 2.77121 -0.01121 0.00883 -0.01953 -0.01052 2.76069 R14 2.03710 0.00022 -0.01070 0.00550 -0.00520 2.03189 R15 2.03582 0.00070 -0.00987 0.00675 -0.00312 2.03270 R16 2.09570 -0.00269 0.00372 -0.00874 -0.00502 2.09068 A1 2.29827 -0.00978 -0.01145 -0.01026 -0.02197 2.27630 A2 1.95282 0.00268 0.02400 -0.01516 0.00882 1.96165 A3 2.03106 0.00712 -0.01214 0.02604 0.01388 2.04495 A4 1.86782 0.00547 0.02177 0.01416 0.03593 1.90375 A5 2.05632 -0.00260 0.00893 -0.01259 -0.00287 2.05345 A6 2.04361 0.00091 0.00226 0.00320 0.00602 2.04964 A7 1.74456 -0.00256 -0.03220 -0.02330 -0.05583 1.68873 A8 1.75874 -0.00545 -0.02855 -0.02673 -0.05532 1.70342 A9 1.93706 0.00327 0.01704 0.03505 0.04700 1.98406 A10 1.80741 0.00475 -0.00088 -0.00956 -0.01107 1.79634 A11 1.76746 -0.00737 -0.02749 -0.03252 -0.05859 1.70888 A12 1.77997 -0.00048 -0.02397 -0.01487 -0.04058 1.73939 A13 2.04788 0.00147 0.04049 0.00164 0.04030 2.08818 A14 2.10173 -0.00355 -0.01123 -0.00861 -0.02309 2.07864 A15 1.90032 0.00386 0.01151 0.04714 0.05374 1.95406 A16 1.80735 0.00474 -0.00088 -0.00957 -0.01107 1.79629 A17 2.04789 0.00147 0.04050 0.00163 0.04030 2.08819 A18 2.10170 -0.00355 -0.01122 -0.00859 -0.02306 2.07864 A19 1.76743 -0.00737 -0.02748 -0.03250 -0.05856 1.70887 A20 1.77992 -0.00047 -0.02396 -0.01485 -0.04055 1.73936 A21 1.90045 0.00386 0.01147 0.04709 0.05366 1.95410 A22 1.86773 0.00547 0.02177 0.01416 0.03592 1.90365 A23 1.74448 -0.00255 -0.03218 -0.02326 -0.05577 1.68871 A24 1.75875 -0.00544 -0.02853 -0.02671 -0.05529 1.70346 A25 2.05633 -0.00260 0.00895 -0.01258 -0.00284 2.05348 A26 2.04364 0.00090 0.00225 0.00319 0.00600 2.04963 A27 1.93715 0.00326 0.01701 0.03501 0.04694 1.98409 A28 2.29827 -0.00979 -0.01145 -0.01027 -0.02199 2.27628 A29 2.03105 0.00712 -0.01212 0.02605 0.01391 2.04496 A30 1.95284 0.00268 0.02398 -0.01514 0.00882 1.96166 D1 0.30158 0.00129 -0.00731 -0.01695 -0.02447 0.27711 D2 -1.64385 0.00212 0.01326 0.00922 0.02257 -1.62128 D3 2.25789 -0.00130 -0.02672 -0.03894 -0.06607 2.19183 D4 -2.89147 0.00176 0.00034 -0.00034 -0.00005 -2.89152 D5 1.44628 0.00259 0.02092 0.02583 0.04699 1.49328 D6 -0.93516 -0.00084 -0.01906 -0.02233 -0.04164 -0.97680 D7 -0.11737 0.00252 0.01431 0.03274 0.04674 -0.07063 D8 3.07756 0.00217 0.00509 0.01651 0.02148 3.09904 D9 3.07752 0.00217 0.00511 0.01655 0.02153 3.09906 D10 -0.01074 0.00181 -0.00411 0.00032 -0.00373 -0.01446 D11 -0.92222 0.00246 0.00914 -0.01012 -0.00126 -0.92348 D12 -3.05124 0.00203 -0.02417 0.00505 -0.01849 -3.06973 D13 1.27178 0.00035 -0.01679 -0.03058 -0.04788 1.22390 D14 1.23002 0.00056 0.01414 -0.02966 -0.01758 1.21244 D15 -0.89900 0.00013 -0.01917 -0.01449 -0.03482 -0.93382 D16 -2.85917 -0.00156 -0.01180 -0.05012 -0.06421 -2.92338 D17 -3.06702 0.00177 0.00993 -0.00671 0.00471 -3.06231 D18 1.08714 0.00134 -0.02338 0.00846 -0.01253 1.07462 D19 -0.87302 -0.00034 -0.01600 -0.02717 -0.04192 -0.91494 D20 1.05120 0.00578 -0.02018 0.00452 -0.01504 1.03616 D21 2.98046 0.00056 -0.03524 -0.04030 -0.07612 2.90434 D22 -0.91933 0.00469 0.01870 0.03478 0.05405 -0.86528 D23 2.98053 0.00056 -0.03526 -0.04032 -0.07615 2.90438 D24 -1.37338 -0.00466 -0.05032 -0.08514 -0.13723 -1.51062 D25 1.01000 -0.00054 0.00362 -0.01006 -0.00706 1.00294 D26 -0.91946 0.00469 0.01872 0.03482 0.05411 -0.86535 D27 1.00981 -0.00053 0.00365 -0.01000 -0.00697 1.00284 D28 -2.88999 0.00359 0.05760 0.06509 0.12320 -2.76679 D29 -0.92269 0.00246 0.00913 -0.01018 -0.00133 -0.92403 D30 1.22948 0.00056 0.01415 -0.02970 -0.01760 1.21188 D31 -3.06749 0.00177 0.00993 -0.00677 0.00465 -3.06284 D32 -3.05169 0.00203 -0.02420 0.00499 -0.01859 -3.07027 D33 -0.89952 0.00013 -0.01917 -0.01452 -0.03485 -0.93437 D34 1.08670 0.00134 -0.02340 0.00840 -0.01260 1.07410 D35 1.27123 0.00035 -0.01679 -0.03061 -0.04791 1.22332 D36 -2.85979 -0.00155 -0.01176 -0.05012 -0.06417 -2.92396 D37 -0.87356 -0.00034 -0.01598 -0.02720 -0.04193 -0.91549 D38 0.30217 0.00129 -0.00729 -0.01689 -0.02439 0.27777 D39 -2.89092 0.00176 0.00038 -0.00024 0.00009 -2.89083 D40 -1.64311 0.00212 0.01324 0.00924 0.02256 -1.62054 D41 1.44699 0.00259 0.02092 0.02589 0.04705 1.49404 D42 2.25844 -0.00130 -0.02670 -0.03887 -0.06597 2.19247 D43 -0.93464 -0.00084 -0.01902 -0.02222 -0.04149 -0.97613 Item Value Threshold Converged? Maximum Force 0.010223 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.125955 0.001800 NO RMS Displacement 0.039764 0.001200 NO Predicted change in Energy=-3.491980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666539 1.413376 -0.065316 2 6 0 -1.605806 0.302169 -0.196459 3 6 0 -0.604189 -1.561077 0.407758 4 6 0 0.603357 -1.561285 -0.408005 5 6 0 1.605880 0.301274 0.196828 6 6 0 0.667294 1.413008 0.065246 7 1 0 -1.169675 2.397787 -0.107648 8 1 0 -1.870564 -0.012902 -1.189819 9 1 0 -1.409276 -2.245998 0.172902 10 1 0 1.408092 -2.246672 -0.173328 11 1 0 1.869925 -0.014047 1.190294 12 1 0 1.171025 2.397123 0.107168 13 1 0 2.422463 0.256713 -0.501923 14 1 0 0.520048 -1.386238 -1.464381 15 1 0 -0.520775 -1.386436 1.464197 16 1 0 -2.422076 0.258043 0.502694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460891 0.000000 3 C 3.012484 2.200000 0.000000 4 C 3.252488 2.897863 1.457270 0.000000 5 C 2.543497 3.235676 2.897801 2.200000 0.000000 6 C 1.340208 2.543509 3.252563 3.012386 1.460893 7 H 1.106347 2.142361 4.032124 4.348345 3.491672 8 H 2.179094 1.075235 2.559844 3.021425 3.755949 9 H 3.741580 2.582286 1.082792 2.203854 3.947192 10 H 4.208529 3.947240 2.203855 1.082787 2.582280 11 H 3.169818 3.755500 3.021077 2.559824 1.075232 12 H 2.091447 3.491678 4.348459 4.031953 2.142363 13 H 3.327225 4.040089 3.645888 2.573535 1.075661 14 H 3.347120 2.996264 2.190750 1.074017 2.605061 15 H 3.193682 2.605083 1.074020 2.190749 2.996206 16 H 2.177003 1.075667 2.573504 3.645898 4.039783 6 7 8 9 10 6 C 0.000000 7 H 2.091444 0.000000 8 H 3.170036 2.733818 0.000000 9 H 4.208569 4.658417 2.656409 0.000000 10 H 3.741518 5.312269 4.095432 2.838562 0.000000 11 H 2.179115 4.091548 4.433531 4.095101 2.656571 12 H 1.106339 2.350537 4.091658 5.312330 4.658296 13 H 2.176997 4.200370 4.356142 4.626140 2.721004 14 H 3.193309 4.360589 2.770643 2.672484 1.787676 15 H 3.347455 4.148748 3.279074 1.787658 2.672456 16 H 3.327087 2.553337 1.800604 2.721166 4.626099 11 12 13 14 15 11 H 0.000000 12 H 2.734112 0.000000 13 H 1.800613 2.553124 0.000000 14 H 3.279082 4.148176 2.691616 0.000000 15 H 2.770184 4.361082 3.902334 3.108035 0.000000 16 H 4.355238 4.200296 4.947607 3.902453 2.691421 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 1.416193 0.668495 -0.046272 2 6 0 0.304731 1.610828 -0.150506 3 6 0 -1.558234 0.591855 0.424866 4 6 0 -1.558135 -0.591887 -0.425070 5 6 0 0.304705 -1.610784 0.150844 6 6 0 1.416184 -0.668524 0.046122 7 1 0 2.400468 1.172900 -0.074221 8 1 0 -0.010431 1.903779 -1.135891 9 1 0 -2.243375 1.403140 0.213120 10 1 0 -2.243303 -1.403183 -0.213476 11 1 0 -0.010526 -1.903196 1.136363 12 1 0 2.400435 -1.172984 0.073619 13 1 0 0.260347 -2.407079 -0.570955 14 1 0 -1.383133 -0.478379 -1.478637 15 1 0 -1.383549 0.478333 1.478487 16 1 0 0.260402 2.406774 0.571687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2013862 3.4370504 2.0889476 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 140.0061284502 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001309 0.000001 -0.000009 Ang= 0.15 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) = 0.171911481153 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.000794911 -0.000525193 -0.001648383 2 6 0.039261189 -0.065994798 0.023841080 3 6 -0.029846552 0.064595907 -0.025933136 4 6 0.029876244 0.064578094 0.025955249 5 6 -0.039298860 -0.065964558 -0.023862324 6 6 0.000798270 -0.000530016 0.001651049 7 1 -0.000023843 -0.002892748 -0.000464194 8 1 0.001398915 -0.000037762 -0.002023967 9 1 0.001374887 0.003200407 -0.003668351 10 1 -0.001372849 0.003197698 0.003667858 11 1 -0.001400647 -0.000037846 0.002022967 12 1 0.000022229 -0.002889688 0.000462008 13 1 -0.000381245 -0.000336706 -0.002024806 14 1 -0.002247100 0.001987551 -0.001622330 15 1 0.002248173 0.001987938 0.001621609 16 1 0.000386098 -0.000338278 0.002025671 ------------------------------------------------------------------- Cartesian Forces: Max 0.065994798 RMS 0.022602788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079708735 RMS 0.012324384 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.29D-03 DEPred=-3.49D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.4270D+00 1.1114D+00 Trust test= 1.23D+00 RLast= 3.70D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.01251 0.02237 0.02354 0.02458 Eigenvalues --- 0.03298 0.04386 0.04700 0.05443 0.05643 Eigenvalues --- 0.05930 0.06275 0.06455 0.06942 0.07977 Eigenvalues --- 0.08312 0.08719 0.08783 0.08964 0.10917 Eigenvalues --- 0.11187 0.15997 0.16241 0.17941 0.18609 Eigenvalues --- 0.22013 0.32369 0.32550 0.32731 0.32825 Eigenvalues --- 0.32902 0.32917 0.33126 0.33164 0.34985 Eigenvalues --- 0.35059 0.42779 0.44049 0.57494 0.68021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.64481638D-04 EMin= 8.94260211D-03 Quartic linear search produced a step of 0.43298. Iteration 1 RMS(Cart)= 0.02131597 RMS(Int)= 0.00056268 Iteration 2 RMS(Cart)= 0.00033053 RMS(Int)= 0.00045608 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00045608 Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76068 -0.00763 -0.00456 -0.00495 -0.00946 2.75123 R2 2.53263 -0.00656 0.00664 -0.01067 -0.00394 2.52869 R3 2.09069 -0.00255 -0.00217 -0.00643 -0.00860 2.08209 R4 4.15740 -0.07971 0.00000 0.00000 0.00000 4.15740 R5 2.03190 0.00154 -0.00225 0.00699 0.00474 2.03664 R6 2.03272 0.00104 -0.00136 0.00409 0.00274 2.03545 R7 2.75384 -0.01152 0.00129 -0.01807 -0.01664 2.73720 R8 2.04618 -0.00225 -0.00987 -0.00057 -0.01044 2.03574 R9 2.02960 0.00209 0.00217 0.00630 0.00847 2.03807 R10 4.15740 -0.07970 0.00000 0.00000 0.00000 4.15740 R11 2.04617 -0.00225 -0.00987 -0.00056 -0.01044 2.03574 R12 2.02960 0.00209 0.00218 0.00630 0.00847 2.03807 R13 2.76069 -0.00764 -0.00455 -0.00497 -0.00946 2.75122 R14 2.03189 0.00154 -0.00225 0.00699 0.00474 2.03663 R15 2.03270 0.00104 -0.00135 0.00410 0.00275 2.03545 R16 2.09068 -0.00254 -0.00217 -0.00642 -0.00860 2.08208 A1 2.27630 -0.00715 -0.00951 -0.00066 -0.01029 2.26601 A2 1.96165 0.00216 0.00382 -0.00484 -0.00104 1.96061 A3 2.04495 0.00499 0.00601 0.00552 0.01152 2.05647 A4 1.90375 0.00254 0.01556 -0.00073 0.01472 1.91847 A5 2.05345 -0.00240 -0.00124 -0.00802 -0.00900 2.04445 A6 2.04964 0.00101 0.00261 -0.00123 0.00144 2.05107 A7 1.68873 0.00020 -0.02417 0.00643 -0.01779 1.67094 A8 1.70342 -0.00259 -0.02395 0.00061 -0.02315 1.68027 A9 1.98406 0.00128 0.02035 0.00588 0.02491 2.00897 A10 1.79634 0.00426 -0.00479 -0.00476 -0.00962 1.78672 A11 1.70888 -0.00576 -0.02537 -0.00944 -0.03441 1.67447 A12 1.73939 0.00143 -0.01757 0.00645 -0.01178 1.72760 A13 2.08818 0.00003 0.01745 -0.01556 0.00051 2.08869 A14 2.07864 -0.00258 -0.01000 0.00178 -0.00925 2.06938 A15 1.95406 0.00249 0.02327 0.01902 0.04087 1.99493 A16 1.79629 0.00425 -0.00479 -0.00476 -0.00963 1.78666 A17 2.08819 0.00003 0.01745 -0.01556 0.00050 2.08869 A18 2.07864 -0.00258 -0.00998 0.00177 -0.00924 2.06940 A19 1.70887 -0.00576 -0.02535 -0.00944 -0.03439 1.67449 A20 1.73936 0.00143 -0.01756 0.00646 -0.01176 1.72761 A21 1.95410 0.00249 0.02323 0.01902 0.04084 1.99494 A22 1.90365 0.00254 0.01555 -0.00075 0.01470 1.91835 A23 1.68871 0.00020 -0.02415 0.00643 -0.01777 1.67094 A24 1.70346 -0.00259 -0.02394 0.00062 -0.02314 1.68032 A25 2.05348 -0.00240 -0.00123 -0.00802 -0.00899 2.04450 A26 2.04963 0.00101 0.00260 -0.00123 0.00143 2.05106 A27 1.98409 0.00128 0.02032 0.00588 0.02488 2.00898 A28 2.27628 -0.00716 -0.00952 -0.00067 -0.01031 2.26597 A29 2.04496 0.00499 0.00602 0.00551 0.01153 2.05649 A30 1.96166 0.00216 0.00382 -0.00483 -0.00102 1.96063 D1 0.27711 0.00145 -0.01060 -0.00476 -0.01556 0.26155 D2 -1.62128 0.00081 0.00977 -0.00798 0.00184 -1.61945 D3 2.19183 0.00048 -0.02861 -0.00517 -0.03394 2.15789 D4 -2.89152 0.00140 -0.00002 -0.00383 -0.00409 -2.89561 D5 1.49328 0.00075 0.02035 -0.00705 0.01331 1.50658 D6 -0.97680 0.00042 -0.01803 -0.00424 -0.02247 -0.99927 D7 -0.07063 0.00152 0.02024 0.00921 0.02934 -0.04129 D8 3.09904 0.00162 0.00930 0.00838 0.01750 3.11654 D9 3.09906 0.00162 0.00932 0.00837 0.01752 3.11658 D10 -0.01446 0.00172 -0.00161 0.00755 0.00569 -0.00877 D11 -0.92348 0.00179 -0.00054 -0.00867 -0.00926 -0.93273 D12 -3.06973 0.00251 -0.00801 0.01296 0.00480 -3.06493 D13 1.22390 0.00103 -0.02073 -0.00594 -0.02686 1.19703 D14 1.21244 0.00012 -0.00761 -0.01477 -0.02280 1.18963 D15 -0.93382 0.00084 -0.01508 0.00685 -0.00874 -0.94257 D16 -2.92338 -0.00064 -0.02780 -0.01204 -0.04041 -2.96378 D17 -3.06231 0.00097 0.00204 -0.00731 -0.00480 -3.06711 D18 1.07462 0.00170 -0.00542 0.01432 0.00926 1.08387 D19 -0.91494 0.00022 -0.01815 -0.00458 -0.02241 -0.93735 D20 1.03616 0.00694 -0.00651 0.00844 0.00199 1.03815 D21 2.90434 0.00274 -0.03296 -0.01272 -0.04593 2.85841 D22 -0.86528 0.00348 0.02340 0.00295 0.02644 -0.83885 D23 2.90438 0.00274 -0.03297 -0.01272 -0.04595 2.85844 D24 -1.51062 -0.00145 -0.05942 -0.03388 -0.09386 -1.60448 D25 1.00294 -0.00072 -0.00306 -0.01821 -0.02150 0.98144 D26 -0.86535 0.00348 0.02343 0.00296 0.02647 -0.83888 D27 1.00284 -0.00072 -0.00302 -0.01820 -0.02145 0.98139 D28 -2.76679 0.00001 0.05334 -0.00253 0.05091 -2.71588 D29 -0.92403 0.00178 -0.00058 -0.00877 -0.00939 -0.93342 D30 1.21188 0.00011 -0.00762 -0.01487 -0.02291 1.18897 D31 -3.06284 0.00097 0.00201 -0.00741 -0.00493 -3.06777 D32 -3.07027 0.00251 -0.00805 0.01286 0.00466 -3.06561 D33 -0.93437 0.00084 -0.01509 0.00675 -0.00886 -0.94322 D34 1.07410 0.00170 -0.00546 0.01422 0.00912 1.08323 D35 1.22332 0.00103 -0.02074 -0.00604 -0.02697 1.19635 D36 -2.92396 -0.00064 -0.02779 -0.01215 -0.04050 -2.96445 D37 -0.91549 0.00022 -0.01815 -0.00469 -0.02251 -0.93800 D38 0.27777 0.00145 -0.01056 -0.00465 -0.01541 0.26236 D39 -2.89083 0.00140 0.00004 -0.00373 -0.00393 -2.89476 D40 -1.62054 0.00081 0.00977 -0.00786 0.00196 -1.61859 D41 1.49404 0.00075 0.02037 -0.00693 0.01344 1.50748 D42 2.19247 0.00048 -0.02856 -0.00506 -0.03379 2.15868 D43 -0.97613 0.00043 -0.01796 -0.00413 -0.02230 -0.99844 Item Value Threshold Converged? Maximum Force 0.012403 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.069078 0.001800 NO RMS Displacement 0.021373 0.001200 NO Predicted change in Energy=-8.609089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664754 1.416473 -0.072388 2 6 0 -1.589694 0.298956 -0.195879 3 6 0 -0.595904 -1.567270 0.412056 4 6 0 0.595071 -1.567446 -0.412338 5 6 0 1.589751 0.298070 0.196319 6 6 0 0.665525 1.416112 0.072280 7 1 0 -1.176233 2.390990 -0.124004 8 1 0 -1.834128 -0.029002 -1.192987 9 1 0 -1.417552 -2.217627 0.162193 10 1 0 1.416382 -2.218309 -0.162689 11 1 0 1.833371 -0.030117 1.193548 12 1 0 1.177601 2.390335 0.123377 13 1 0 2.396905 0.238431 -0.514401 14 1 0 0.492254 -1.367125 -1.467073 15 1 0 -0.492959 -1.367389 1.466863 16 1 0 -2.396449 0.239755 0.515331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455887 0.000000 3 C 3.023598 2.200000 0.000000 4 C 3.256763 2.881581 1.448464 0.000000 5 C 2.530973 3.203543 2.881514 2.200000 0.000000 6 C 1.338123 2.530999 3.256873 3.023481 1.455884 7 H 1.101797 2.133710 4.036330 4.346248 3.483330 8 H 2.170847 1.077743 2.544725 2.979469 3.709460 9 H 3.718658 2.547751 1.077265 2.191683 3.920939 10 H 4.189383 3.920997 2.191684 1.077265 2.547765 11 H 3.152117 3.708930 2.979085 2.544727 1.077739 12 H 2.093085 3.483347 4.346411 4.036132 2.133721 13 H 3.310123 3.999761 3.616046 2.553080 1.077116 14 H 3.321481 2.954025 2.180658 1.078502 2.596969 15 H 3.185701 2.596968 1.078502 2.180649 2.953932 16 H 2.174591 1.077116 2.553031 3.616039 3.999370 6 7 8 9 10 6 C 0.000000 7 H 2.093080 0.000000 8 H 3.152383 2.726153 0.000000 9 H 4.189434 4.623796 2.607705 0.000000 10 H 3.718604 5.288552 4.052209 2.852496 0.000000 11 H 2.170872 4.081104 4.375625 4.051838 2.607958 12 H 1.101791 2.366798 4.081240 5.288633 4.623684 13 H 2.174582 4.189658 4.293442 4.586947 2.668464 14 H 3.185286 4.325634 2.697730 2.650513 1.811062 15 H 3.321871 4.138010 3.265702 1.811060 2.650488 16 H 3.309954 2.554503 1.818457 2.668645 4.586880 11 12 13 14 15 11 H 0.000000 12 H 2.726515 0.000000 13 H 1.818455 2.554242 0.000000 14 H 3.265745 4.137359 2.667038 0.000000 15 H 2.697186 4.326224 3.854268 3.094935 0.000000 16 H 4.292340 4.189565 4.902713 3.854425 2.666758 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 1.420644 0.667030 -0.052281 2 6 0 0.302859 1.594958 -0.147738 3 6 0 -1.563070 0.582706 0.429891 4 6 0 -1.562920 -0.582799 -0.430136 5 6 0 0.302892 -1.594891 0.148149 6 6 0 1.420667 -0.667016 0.052099 7 1 0 2.395012 1.180115 -0.088419 8 1 0 -0.025189 1.869335 -1.136996 9 1 0 -2.213668 1.411346 0.204992 10 1 0 -2.213543 -1.411470 -0.205427 11 1 0 -0.025205 -1.868645 1.137559 12 1 0 2.395038 -1.180122 0.087680 13 1 0 0.243472 -2.380204 -0.586651 14 1 0 -1.362650 -0.448081 -1.481282 15 1 0 -1.363139 0.447973 1.481101 16 1 0 0.243440 2.379824 0.587540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2677581 3.4290338 2.1049090 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 140.3315089213 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000756 0.000002 -0.000010 Ang= -0.09 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) = 0.170926328957 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0082 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 -0.001250843 0.000316944 -0.000282618 2 6 0.035661420 -0.067905530 0.022341033 3 6 -0.031484280 0.067684934 -0.022132722 4 6 0.031517495 0.067662335 0.022157287 5 6 -0.035694399 -0.067876874 -0.022365912 6 6 0.001252340 0.000311743 0.000284768 7 1 -0.000332447 -0.000550955 -0.000418807 8 1 -0.000255367 0.000504632 -0.000535173 9 1 -0.000205400 0.000553287 -0.001656179 10 1 0.000205603 0.000552318 0.001656202 11 1 0.000252505 0.000502033 0.000535264 12 1 0.000332191 -0.000549009 0.000414908 13 1 -0.000084606 0.000193141 -0.000165940 14 1 -0.000537905 -0.000795297 -0.000012300 15 1 0.000536462 -0.000795600 0.000012160 16 1 0.000087232 0.000191895 0.000168029 ------------------------------------------------------------------- Cartesian Forces: Max 0.067905530 RMS 0.022777233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076190792 RMS 0.011665480 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.85D-04 DEPred=-8.61D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.8691D+00 6.1770D-01 Trust test= 1.14D+00 RLast= 2.06D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00891 0.01263 0.02239 0.02269 0.02475 Eigenvalues --- 0.02978 0.04570 0.04831 0.05436 0.05589 Eigenvalues --- 0.05931 0.06190 0.06601 0.07058 0.08004 Eigenvalues --- 0.08277 0.08820 0.08900 0.08977 0.10925 Eigenvalues --- 0.11088 0.15999 0.16065 0.18161 0.18722 Eigenvalues --- 0.22029 0.32178 0.32550 0.32732 0.32825 Eigenvalues --- 0.32916 0.32981 0.33164 0.33335 0.34984 Eigenvalues --- 0.35013 0.42735 0.44939 0.56967 0.64175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60225309D-04 EMin= 8.90556973D-03 Quartic linear search produced a step of 0.17118. Iteration 1 RMS(Cart)= 0.00586007 RMS(Int)= 0.00005158 Iteration 2 RMS(Cart)= 0.00003712 RMS(Int)= 0.00003181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003181 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75123 -0.00319 -0.00162 0.00121 -0.00041 2.75081 R2 2.52869 -0.00294 -0.00067 0.00399 0.00331 2.53200 R3 2.08209 -0.00031 -0.00147 0.00004 -0.00143 2.08066 R4 4.15740 -0.07619 0.00000 0.00000 0.00000 4.15740 R5 2.03664 0.00040 0.00081 0.00098 0.00179 2.03843 R6 2.03545 0.00004 0.00047 -0.00008 0.00039 2.03584 R7 2.73720 -0.00380 -0.00285 -0.00539 -0.00821 2.72899 R8 2.03574 0.00021 -0.00179 0.00193 0.00014 2.03587 R9 2.03807 -0.00008 0.00145 -0.00072 0.00073 2.03881 R10 4.15740 -0.07619 0.00000 0.00000 0.00000 4.15740 R11 2.03574 0.00021 -0.00179 0.00193 0.00014 2.03587 R12 2.03807 -0.00008 0.00145 -0.00072 0.00073 2.03881 R13 2.75122 -0.00319 -0.00162 0.00120 -0.00042 2.75080 R14 2.03663 0.00040 0.00081 0.00098 0.00179 2.03842 R15 2.03545 0.00004 0.00047 -0.00008 0.00039 2.03584 R16 2.08208 -0.00031 -0.00147 0.00004 -0.00143 2.08066 A1 2.26601 -0.00641 -0.00176 0.00050 -0.00128 2.26473 A2 1.96061 0.00261 -0.00018 -0.00336 -0.00353 1.95708 A3 2.05647 0.00380 0.00197 0.00284 0.00482 2.06129 A4 1.91847 0.00149 0.00252 -0.00120 0.00132 1.91978 A5 2.04445 -0.00214 -0.00154 -0.00208 -0.00361 2.04084 A6 2.05107 0.00131 0.00025 -0.00142 -0.00117 2.04990 A7 1.67094 0.00121 -0.00305 0.00607 0.00302 1.67396 A8 1.68027 -0.00174 -0.00396 0.00210 -0.00184 1.67843 A9 2.00897 0.00023 0.00426 -0.00063 0.00359 2.01256 A10 1.78672 0.00435 -0.00165 0.00243 0.00078 1.78750 A11 1.67447 -0.00568 -0.00589 -0.00535 -0.01129 1.66318 A12 1.72760 0.00236 -0.00202 0.00523 0.00317 1.73078 A13 2.08869 0.00073 0.00009 -0.00694 -0.00700 2.08169 A14 2.06938 -0.00234 -0.00158 0.00210 0.00046 2.06985 A15 1.99493 0.00100 0.00700 0.00361 0.01055 2.00548 A16 1.78666 0.00435 -0.00165 0.00243 0.00077 1.78743 A17 2.08869 0.00073 0.00009 -0.00694 -0.00700 2.08169 A18 2.06940 -0.00234 -0.00158 0.00210 0.00046 2.06986 A19 1.67449 -0.00568 -0.00589 -0.00534 -0.01128 1.66320 A20 1.72761 0.00236 -0.00201 0.00523 0.00318 1.73079 A21 1.99494 0.00100 0.00699 0.00361 0.01054 2.00548 A22 1.91835 0.00149 0.00252 -0.00122 0.00129 1.91965 A23 1.67094 0.00121 -0.00304 0.00607 0.00302 1.67396 A24 1.68032 -0.00174 -0.00396 0.00211 -0.00183 1.67849 A25 2.04450 -0.00214 -0.00154 -0.00208 -0.00360 2.04090 A26 2.05106 0.00131 0.00024 -0.00141 -0.00117 2.04990 A27 2.00898 0.00023 0.00426 -0.00063 0.00358 2.01256 A28 2.26597 -0.00641 -0.00176 0.00049 -0.00129 2.26468 A29 2.05649 0.00380 0.00197 0.00283 0.00481 2.06130 A30 1.96063 0.00261 -0.00018 -0.00335 -0.00352 1.95711 D1 0.26155 0.00185 -0.00266 -0.00281 -0.00550 0.25605 D2 -1.61945 0.00053 0.00031 -0.00847 -0.00816 -1.62760 D3 2.15789 0.00139 -0.00581 -0.00176 -0.00758 2.15030 D4 -2.89561 0.00156 -0.00070 -0.00447 -0.00519 -2.90080 D5 1.50658 0.00024 0.00228 -0.01013 -0.00786 1.49873 D6 -0.99927 0.00110 -0.00385 -0.00342 -0.00728 -1.00655 D7 -0.04129 0.00127 0.00502 0.00241 0.00743 -0.03387 D8 3.11654 0.00158 0.00300 0.00419 0.00717 3.12371 D9 3.11658 0.00159 0.00300 0.00419 0.00717 3.12375 D10 -0.00877 0.00190 0.00097 0.00597 0.00692 -0.00185 D11 -0.93273 0.00215 -0.00158 0.00287 0.00129 -0.93144 D12 -3.06493 0.00209 0.00082 0.01130 0.01209 -3.05284 D13 1.19703 0.00189 -0.00460 0.00779 0.00318 1.20022 D14 1.18963 0.00086 -0.00390 0.00309 -0.00081 1.18882 D15 -0.94257 0.00079 -0.00150 0.01152 0.00998 -0.93258 D16 -2.96378 0.00059 -0.00692 0.00801 0.00108 -2.96271 D17 -3.06711 0.00101 -0.00082 0.00385 0.00305 -3.06406 D18 1.08387 0.00095 0.00158 0.01228 0.01385 1.09772 D19 -0.93735 0.00075 -0.00384 0.00876 0.00494 -0.93240 D20 1.03815 0.00784 0.00034 -0.00073 -0.00041 1.03773 D21 2.85841 0.00404 -0.00786 -0.00821 -0.01608 2.84234 D22 -0.83885 0.00315 0.00453 -0.00945 -0.00493 -0.84378 D23 2.85844 0.00404 -0.00787 -0.00821 -0.01608 2.84235 D24 -1.60448 0.00025 -0.01607 -0.01569 -0.03175 -1.63623 D25 0.98144 -0.00065 -0.00368 -0.01693 -0.02061 0.96083 D26 -0.83888 0.00315 0.00453 -0.00945 -0.00493 -0.84381 D27 0.98139 -0.00065 -0.00367 -0.01693 -0.02060 0.96079 D28 -2.71588 -0.00154 0.00872 -0.01817 -0.00945 -2.72533 D29 -0.93342 0.00215 -0.00161 0.00275 0.00115 -0.93227 D30 1.18897 0.00085 -0.00392 0.00297 -0.00096 1.18801 D31 -3.06777 0.00101 -0.00084 0.00372 0.00291 -3.06486 D32 -3.06561 0.00209 0.00080 0.01118 0.01195 -3.05366 D33 -0.94322 0.00079 -0.00152 0.01140 0.00984 -0.93339 D34 1.08323 0.00095 0.00156 0.01215 0.01370 1.09693 D35 1.19635 0.00188 -0.00462 0.00766 0.00304 1.19939 D36 -2.96445 0.00059 -0.00693 0.00788 0.00093 -2.96352 D37 -0.93800 0.00074 -0.00385 0.00863 0.00480 -0.93321 D38 0.26236 0.00185 -0.00264 -0.00267 -0.00533 0.25703 D39 -2.89476 0.00156 -0.00067 -0.00433 -0.00503 -2.89978 D40 -1.61859 0.00053 0.00033 -0.00832 -0.00798 -1.62657 D41 1.50748 0.00024 0.00230 -0.00997 -0.00768 1.49980 D42 2.15868 0.00139 -0.00578 -0.00163 -0.00742 2.15126 D43 -0.99844 0.00110 -0.00382 -0.00328 -0.00712 -1.00555 Item Value Threshold Converged? Maximum Force 0.004570 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.026848 0.001800 NO RMS Displacement 0.005868 0.001200 NO Predicted change in Energy=-1.015700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665510 1.416862 -0.073498 2 6 0 -1.589159 0.298239 -0.194017 3 6 0 -0.593684 -1.567902 0.411415 4 6 0 0.592863 -1.568050 -0.411738 5 6 0 1.589207 0.297354 0.194534 6 6 0 0.666296 1.416503 0.073338 7 1 0 -1.180843 2.388230 -0.129759 8 1 0 -1.835729 -0.026343 -1.192725 9 1 0 -1.417632 -2.210064 0.147986 10 1 0 1.416480 -2.210739 -0.148558 11 1 0 1.834829 -0.027461 1.193396 12 1 0 1.182230 2.387583 0.128967 13 1 0 2.393029 0.236874 -0.520193 14 1 0 0.488867 -1.372057 -1.467568 15 1 0 -0.489568 -1.372407 1.467326 16 1 0 -2.392488 0.238215 0.521302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455668 0.000000 3 C 3.024751 2.200000 0.000000 4 C 3.256933 2.879524 1.444118 0.000000 5 C 2.531578 3.202027 2.879450 2.200000 0.000000 6 C 1.339876 2.531613 3.257072 3.024607 1.455661 7 H 1.101039 2.130472 4.035914 4.344847 3.485700 8 H 2.169083 1.078688 2.548008 2.980748 3.709374 9 H 3.710706 2.537316 1.077338 2.183476 3.915405 10 H 4.183277 3.915469 2.183476 1.077338 2.537337 11 H 3.153218 3.708731 2.980290 2.548009 1.078685 12 H 2.097006 3.485724 4.345056 4.035684 2.130490 13 H 3.308560 3.995995 3.611865 2.551492 1.077322 14 H 3.324769 2.954659 2.177349 1.078890 2.600050 15 H 3.191413 2.600042 1.078891 2.177341 2.954557 16 H 2.173810 1.077321 2.551436 3.611852 3.995518 6 7 8 9 10 6 C 0.000000 7 H 2.097003 0.000000 8 H 3.153545 2.718259 0.000000 9 H 4.183339 4.612756 2.596333 0.000000 10 H 3.710647 5.281756 4.054470 2.849584 0.000000 11 H 2.169109 4.084187 4.377964 4.054028 2.596644 12 H 1.101035 2.377195 4.084359 5.281856 4.612641 13 H 2.173801 4.189670 4.289986 4.577676 2.661310 14 H 3.190915 4.326363 2.700043 2.635718 1.817591 15 H 3.325244 4.143782 3.271071 1.817589 2.635697 16 H 3.308352 2.552357 1.821499 2.661537 4.577589 11 12 13 14 15 11 H 0.000000 12 H 2.718701 0.000000 13 H 1.821497 2.552056 0.000000 14 H 3.271128 4.143014 2.666835 0.000000 15 H 2.699395 4.327082 3.853490 3.093693 0.000000 16 H 4.288648 4.189549 4.897539 3.853671 2.666490 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 1.421231 0.667867 -0.052962 2 6 0 0.302332 1.594459 -0.144938 3 6 0 -1.563504 0.580236 0.429526 4 6 0 -1.563312 -0.580368 -0.429820 5 6 0 0.302398 -1.594375 0.145432 6 6 0 1.421271 -0.667833 0.052741 7 1 0 2.392444 1.184979 -0.093314 8 1 0 -0.022340 1.871608 -1.135567 9 1 0 -2.205915 1.411723 0.191630 10 1 0 -2.205752 -1.411899 -0.192155 11 1 0 -0.022329 -1.870774 1.136248 12 1 0 2.392505 -1.184948 0.092430 13 1 0 0.242146 -2.375797 -0.593739 14 1 0 -1.367367 -0.443809 -1.481942 15 1 0 -1.367962 0.443671 1.481723 16 1 0 0.242080 2.375333 0.594810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2716581 3.4295851 2.1057343 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 140.3560768457 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000475 0.000003 -0.000005 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170781937111 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0082 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 0.001142662 0.000194663 0.000068717 2 6 0.035575199 -0.067458979 0.021778286 3 6 -0.034033225 0.067674775 -0.021159190 4 6 0.034065683 0.067648932 0.021187644 5 6 -0.035605999 -0.067430824 -0.021806510 6 6 -0.001142315 0.000193470 -0.000066100 7 1 0.000077887 -0.000073971 -0.000238232 8 1 -0.000340861 0.000363608 0.000026645 9 1 -0.000589574 0.000274874 -0.000733050 10 1 0.000589621 0.000274457 0.000733014 11 1 0.000337659 0.000360346 -0.000026604 12 1 -0.000077789 -0.000073275 0.000232815 13 1 -0.000093804 0.000106622 0.000064031 14 1 -0.000028328 -0.001079430 0.000168369 15 1 0.000026943 -0.001079825 -0.000168615 16 1 0.000096242 0.000104557 -0.000061219 ------------------------------------------------------------------- Cartesian Forces: Max 0.067674775 RMS 0.022803564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075713409 RMS 0.011578689 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.44D-04 DEPred=-1.02D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 1.8691D+00 2.1419D-01 Trust test= 1.42D+00 RLast= 7.14D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00863 0.00889 0.02140 0.02241 0.02485 Eigenvalues --- 0.02721 0.04476 0.04862 0.05435 0.05573 Eigenvalues --- 0.05750 0.06193 0.06203 0.07186 0.08007 Eigenvalues --- 0.08461 0.08741 0.08900 0.08997 0.10933 Eigenvalues --- 0.11086 0.15999 0.16352 0.18099 0.18744 Eigenvalues --- 0.22032 0.32343 0.32550 0.32739 0.32825 Eigenvalues --- 0.32916 0.33020 0.33164 0.33821 0.34985 Eigenvalues --- 0.35083 0.42734 0.44652 0.60803 0.67791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.00074233D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.73499 -0.73499 Iteration 1 RMS(Cart)= 0.01035549 RMS(Int)= 0.00008807 Iteration 2 RMS(Cart)= 0.00008920 RMS(Int)= 0.00001430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001430 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75081 -0.00271 -0.00030 0.00004 -0.00027 2.75055 R2 2.53200 -0.00550 0.00244 -0.00383 -0.00140 2.53060 R3 2.08066 -0.00009 -0.00105 -0.00050 -0.00155 2.07911 R4 4.15740 -0.07571 0.00000 0.00000 0.00000 4.15740 R5 2.03843 -0.00006 0.00131 -0.00050 0.00082 2.03924 R6 2.03584 -0.00012 0.00029 -0.00046 -0.00017 2.03567 R7 2.72899 -0.00022 -0.00604 -0.00069 -0.00673 2.72226 R8 2.03587 0.00047 0.00010 0.00152 0.00162 2.03750 R9 2.03881 -0.00036 0.00054 -0.00123 -0.00069 2.03811 R10 4.15740 -0.07571 0.00000 0.00000 0.00000 4.15740 R11 2.03587 0.00047 0.00010 0.00152 0.00162 2.03749 R12 2.03881 -0.00036 0.00054 -0.00123 -0.00069 2.03811 R13 2.75080 -0.00271 -0.00031 0.00004 -0.00028 2.75052 R14 2.03842 -0.00006 0.00131 -0.00050 0.00082 2.03923 R15 2.03584 -0.00012 0.00029 -0.00046 -0.00017 2.03567 R16 2.08066 -0.00009 -0.00105 -0.00050 -0.00155 2.07910 A1 2.26473 -0.00601 -0.00094 0.00104 0.00008 2.26481 A2 1.95708 0.00304 -0.00260 0.00026 -0.00233 1.95475 A3 2.06129 0.00297 0.00354 -0.00130 0.00225 2.06354 A4 1.91978 0.00154 0.00097 0.00117 0.00213 1.92191 A5 2.04084 -0.00197 -0.00265 -0.00036 -0.00303 2.03782 A6 2.04990 0.00137 -0.00086 -0.00153 -0.00240 2.04751 A7 1.67396 0.00114 0.00222 0.00325 0.00548 1.67944 A8 1.67843 -0.00187 -0.00135 -0.00029 -0.00164 1.67679 A9 2.01256 0.00008 0.00264 -0.00064 0.00199 2.01455 A10 1.78750 0.00392 0.00057 0.00368 0.00422 1.79171 A11 1.66318 -0.00532 -0.00830 -0.00527 -0.01361 1.64957 A12 1.73078 0.00235 0.00233 0.00322 0.00554 1.73632 A13 2.08169 0.00124 -0.00515 -0.00209 -0.00725 2.07443 A14 2.06985 -0.00227 0.00034 0.00133 0.00164 2.07149 A15 2.00548 0.00047 0.00775 -0.00024 0.00754 2.01302 A16 1.78743 0.00392 0.00057 0.00367 0.00420 1.79163 A17 2.08169 0.00123 -0.00515 -0.00209 -0.00726 2.07443 A18 2.06986 -0.00226 0.00034 0.00133 0.00164 2.07150 A19 1.66320 -0.00532 -0.00829 -0.00527 -0.01360 1.64960 A20 1.73079 0.00236 0.00234 0.00323 0.00555 1.73634 A21 2.00548 0.00047 0.00775 -0.00024 0.00754 2.01303 A22 1.91965 0.00154 0.00095 0.00113 0.00208 1.92172 A23 1.67396 0.00114 0.00222 0.00324 0.00547 1.67944 A24 1.67849 -0.00187 -0.00135 -0.00028 -0.00162 1.67686 A25 2.04090 -0.00197 -0.00265 -0.00035 -0.00301 2.03789 A26 2.04990 0.00137 -0.00086 -0.00153 -0.00239 2.04751 A27 2.01256 0.00008 0.00263 -0.00064 0.00199 2.01455 A28 2.26468 -0.00601 -0.00095 0.00103 0.00007 2.26474 A29 2.06130 0.00297 0.00354 -0.00130 0.00224 2.06354 A30 1.95711 0.00304 -0.00259 0.00027 -0.00231 1.95480 D1 0.25605 0.00199 -0.00404 -0.00384 -0.00788 0.24817 D2 -1.62760 0.00065 -0.00600 -0.00845 -0.01444 -1.64205 D3 2.15030 0.00144 -0.00557 -0.00428 -0.00986 2.14045 D4 -2.90080 0.00174 -0.00382 -0.00425 -0.00807 -2.90887 D5 1.49873 0.00039 -0.00577 -0.00887 -0.01463 1.48409 D6 -1.00655 0.00118 -0.00535 -0.00469 -0.01005 -1.01660 D7 -0.03387 0.00141 0.00546 0.00284 0.00830 -0.02557 D8 3.12371 0.00168 0.00527 0.00326 0.00853 3.13224 D9 3.12375 0.00168 0.00527 0.00326 0.00854 3.13229 D10 -0.00185 0.00195 0.00509 0.00368 0.00876 0.00691 D11 -0.93144 0.00231 0.00095 0.00837 0.00932 -0.92212 D12 -3.05284 0.00173 0.00889 0.01133 0.02020 -3.03264 D13 1.20022 0.00201 0.00234 0.01218 0.01454 1.21475 D14 1.18882 0.00119 -0.00060 0.00997 0.00937 1.19820 D15 -0.93258 0.00061 0.00734 0.01293 0.02025 -0.91233 D16 -2.96271 0.00090 0.00079 0.01377 0.01459 -2.94812 D17 -3.06406 0.00115 0.00224 0.00983 0.01207 -3.05199 D18 1.09772 0.00057 0.01018 0.01278 0.02295 1.12067 D19 -0.93240 0.00086 0.00363 0.01363 0.01728 -0.91512 D20 1.03773 0.00743 -0.00030 -0.00810 -0.00842 1.02932 D21 2.84234 0.00395 -0.01182 -0.01287 -0.02468 2.81765 D22 -0.84378 0.00298 -0.00363 -0.01490 -0.01854 -0.86232 D23 2.84235 0.00395 -0.01182 -0.01287 -0.02468 2.81767 D24 -1.63623 0.00046 -0.02334 -0.01764 -0.04095 -1.67719 D25 0.96083 -0.00050 -0.01515 -0.01967 -0.03481 0.92603 D26 -0.84381 0.00298 -0.00362 -0.01491 -0.01854 -0.86235 D27 0.96079 -0.00050 -0.01514 -0.01968 -0.03481 0.92598 D28 -2.72533 -0.00146 -0.00695 -0.02171 -0.02866 -2.75399 D29 -0.93227 0.00231 0.00084 0.00817 0.00901 -0.92325 D30 1.18801 0.00119 -0.00070 0.00977 0.00906 1.19707 D31 -3.06486 0.00115 0.00214 0.00963 0.01176 -3.05310 D32 -3.05366 0.00173 0.00878 0.01113 0.01989 -3.03377 D33 -0.93339 0.00061 0.00723 0.01272 0.01995 -0.91344 D34 1.09693 0.00057 0.01007 0.01259 0.02264 1.11957 D35 1.19939 0.00201 0.00223 0.01198 0.01422 1.21361 D36 -2.96352 0.00090 0.00068 0.01357 0.01428 -2.94925 D37 -0.93321 0.00085 0.00353 0.01343 0.01697 -0.91623 D38 0.25703 0.00199 -0.00392 -0.00360 -0.00752 0.24951 D39 -2.89978 0.00174 -0.00370 -0.00400 -0.00770 -2.90749 D40 -1.62657 0.00065 -0.00586 -0.00820 -0.01405 -1.64062 D41 1.49980 0.00039 -0.00564 -0.00860 -0.01424 1.48557 D42 2.15126 0.00144 -0.00545 -0.00405 -0.00950 2.14176 D43 -1.00555 0.00118 -0.00523 -0.00445 -0.00969 -1.01524 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.046750 0.001800 NO RMS Displacement 0.010348 0.001200 NO Predicted change in Energy=-8.090124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665104 1.417403 -0.073742 2 6 0 -1.589234 0.298891 -0.189819 3 6 0 -0.594088 -1.569994 0.407636 4 6 0 0.593291 -1.570088 -0.408048 5 6 0 1.589263 0.298006 0.190505 6 6 0 0.665915 1.417048 0.073470 7 1 0 -1.181722 2.386869 -0.134727 8 1 0 -1.844510 -0.018740 -1.189042 9 1 0 -1.420806 -2.201000 0.123247 10 1 0 1.419688 -2.201658 -0.123981 11 1 0 1.843304 -0.019875 1.189958 12 1 0 1.183151 2.386236 0.133572 13 1 0 2.387155 0.238008 -0.530740 14 1 0 0.494390 -1.387557 -1.466402 15 1 0 -0.495077 -1.388093 1.466089 16 1 0 -2.386430 0.239382 0.532233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455527 0.000000 3 C 3.026765 2.200000 0.000000 4 C 3.258898 2.881687 1.440559 0.000000 5 C 2.530819 3.201170 2.881596 2.200000 0.000000 6 C 1.339135 2.530868 3.259094 3.026568 1.455515 7 H 1.100217 2.128087 4.036860 4.345444 3.485323 8 H 2.167348 1.079121 2.553297 2.993244 3.714065 9 H 3.701720 2.525041 1.078196 2.176444 3.912808 10 H 4.176898 3.912888 2.176444 1.078196 2.525069 11 H 3.155125 3.713181 2.992620 2.553295 1.079117 12 H 2.097061 3.485357 4.345740 4.036557 2.128115 13 H 3.303952 3.991441 3.610711 2.549944 1.077230 14 H 3.339420 2.969050 2.174876 1.078523 2.604843 15 H 3.204808 2.604827 1.078523 2.174869 2.968925 16 H 2.172074 1.077229 2.549874 3.610685 3.990783 6 7 8 9 10 6 C 0.000000 7 H 2.097060 0.000000 8 H 3.155576 2.708841 0.000000 9 H 4.176979 4.601331 2.581451 0.000000 10 H 3.701647 5.274659 4.068719 2.851232 0.000000 11 H 2.167381 4.086317 4.388578 4.068118 2.581872 12 H 1.100215 2.380044 4.086558 5.274793 4.601202 13 H 2.172066 4.184651 4.290253 4.569138 2.655827 14 H 3.204128 4.339239 2.724160 2.618520 1.822369 15 H 3.340076 4.157454 3.278081 1.822365 2.618498 16 H 3.303661 2.551050 1.822934 2.656155 4.569007 11 12 13 14 15 11 H 0.000000 12 H 2.709451 0.000000 13 H 1.822932 2.550651 0.000000 14 H 3.278165 4.156420 2.664673 0.000000 15 H 2.723287 4.340232 3.865073 3.094923 0.000000 16 H 4.288411 4.184475 4.890503 3.865306 2.664203 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 1.421951 0.667467 -0.053541 2 6 0 0.303149 1.594342 -0.141538 3 6 0 -1.565419 0.580949 0.425460 4 6 0 -1.565148 -0.581146 -0.425860 5 6 0 0.303262 -1.594228 0.142213 6 6 0 1.422014 -0.667405 0.053236 7 1 0 2.391255 1.186000 -0.098828 8 1 0 -0.014570 1.879706 -1.132560 9 1 0 -2.196686 1.415714 0.166274 10 1 0 -2.196457 -1.415975 -0.166987 11 1 0 -0.014531 -1.878562 1.133502 12 1 0 2.391365 -1.185922 0.097625 13 1 0 0.243508 -2.369897 -0.602899 14 1 0 -1.382657 -0.450136 -1.480727 15 1 0 -1.383478 0.449940 1.480423 16 1 0 0.243397 2.369254 0.604359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2745072 3.4277717 2.1036747 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 140.3585130233 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000005 -0.000008 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) = 0.170667919673 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0082 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 0.000521489 -0.000047452 -0.000034229 2 6 0.035393174 -0.066787824 0.021127838 3 6 -0.036136248 0.067277866 -0.020725561 4 6 0.036166710 0.067247976 0.020762313 5 6 -0.035421451 -0.066759411 -0.021163257 6 6 -0.000522176 -0.000046242 0.000038126 7 1 0.000055405 0.000451580 -0.000074838 8 1 -0.000296938 0.000052254 0.000343584 9 1 -0.000680000 0.000170883 0.000113640 10 1 0.000680139 0.000171054 -0.000113845 11 1 0.000292525 0.000047930 -0.000343857 12 1 -0.000054783 0.000450921 0.000066321 13 1 0.000012209 -0.000083807 0.000081172 14 1 0.000323445 -0.001028905 0.000104537 15 1 -0.000324563 -0.001029455 -0.000104828 16 1 -0.000008938 -0.000087367 -0.000077116 ------------------------------------------------------------------- Cartesian Forces: Max 0.067277866 RMS 0.022751794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075234356 RMS 0.011503458 Search for a local minimum. Step number 7 out of a maximum of 99 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 4 5 6 7 DE= -1.14D-04 DEPred=-8.09D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.8691D+00 3.5764D-01 Trust test= 1.41D+00 RLast= 1.19D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00425 0.00888 0.02217 0.02242 0.02443 Eigenvalues --- 0.02727 0.04149 0.04881 0.05422 0.05557 Eigenvalues --- 0.05750 0.06127 0.06195 0.07419 0.08020 Eigenvalues --- 0.08620 0.08903 0.09035 0.09699 0.11027 Eigenvalues --- 0.11109 0.15999 0.16875 0.17948 0.18804 Eigenvalues --- 0.22035 0.32506 0.32550 0.32773 0.32825 Eigenvalues --- 0.32916 0.33073 0.33164 0.33191 0.34985 Eigenvalues --- 0.35405 0.42738 0.44771 0.62658 0.77740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.89289966D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11223 -1.55069 0.43846 Iteration 1 RMS(Cart)= 0.01635722 RMS(Int)= 0.00017179 Iteration 2 RMS(Cart)= 0.00018659 RMS(Int)= 0.00003840 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003840 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75055 -0.00236 -0.00011 0.00067 0.00057 2.75112 R2 2.53060 -0.00467 -0.00301 0.00329 0.00032 2.53092 R3 2.07911 0.00038 -0.00110 0.00132 0.00022 2.07933 R4 4.15740 -0.07523 0.00000 0.00000 0.00000 4.15740 R5 2.03924 -0.00026 0.00012 -0.00040 -0.00028 2.03897 R6 2.03567 -0.00004 -0.00036 0.00024 -0.00012 2.03555 R7 2.72226 0.00252 -0.00388 0.00097 -0.00293 2.71933 R8 2.03750 0.00039 0.00174 0.00040 0.00215 2.03964 R9 2.03811 -0.00031 -0.00109 -0.00057 -0.00166 2.03645 R10 4.15740 -0.07523 0.00000 0.00000 0.00000 4.15740 R11 2.03749 0.00039 0.00174 0.00040 0.00214 2.03964 R12 2.03811 -0.00031 -0.00109 -0.00057 -0.00166 2.03645 R13 2.75052 -0.00236 -0.00012 0.00066 0.00056 2.75109 R14 2.03923 -0.00026 0.00012 -0.00040 -0.00028 2.03896 R15 2.03567 -0.00004 -0.00037 0.00024 -0.00012 2.03555 R16 2.07910 0.00038 -0.00110 0.00132 0.00022 2.07932 A1 2.26481 -0.00595 0.00065 0.00031 0.00093 2.26574 A2 1.95475 0.00327 -0.00104 -0.00035 -0.00137 1.95337 A3 2.06354 0.00268 0.00039 0.00005 0.00045 2.06399 A4 1.92191 0.00167 0.00179 0.00198 0.00368 1.92560 A5 2.03782 -0.00182 -0.00178 0.00101 -0.00079 2.03703 A6 2.04751 0.00147 -0.00215 -0.00022 -0.00235 2.04515 A7 1.67944 0.00090 0.00477 -0.00014 0.00465 1.68409 A8 1.67679 -0.00205 -0.00102 -0.00217 -0.00314 1.67364 A9 2.01455 -0.00001 0.00064 -0.00072 -0.00009 2.01447 A10 1.79171 0.00381 0.00435 0.00494 0.00914 1.80085 A11 1.64957 -0.00516 -0.01019 -0.00488 -0.01496 1.63461 A12 1.73632 0.00223 0.00477 0.00162 0.00637 1.74269 A13 2.07443 0.00166 -0.00500 0.00069 -0.00423 2.07020 A14 2.07149 -0.00228 0.00163 0.00048 0.00203 2.07352 A15 2.01302 0.00011 0.00376 -0.00225 0.00153 2.01455 A16 1.79163 0.00380 0.00434 0.00492 0.00910 1.80073 A17 2.07443 0.00166 -0.00500 0.00069 -0.00423 2.07020 A18 2.07150 -0.00228 0.00162 0.00048 0.00204 2.07354 A19 1.64960 -0.00515 -0.01018 -0.00487 -0.01495 1.63465 A20 1.73634 0.00223 0.00478 0.00163 0.00638 1.74272 A21 2.01303 0.00011 0.00377 -0.00225 0.00153 2.01456 A22 1.92172 0.00167 0.00174 0.00193 0.00359 1.92531 A23 1.67944 0.00090 0.00476 -0.00014 0.00464 1.68408 A24 1.67686 -0.00205 -0.00100 -0.00215 -0.00311 1.67375 A25 2.03789 -0.00181 -0.00177 0.00103 -0.00075 2.03714 A26 2.04751 0.00147 -0.00215 -0.00022 -0.00235 2.04516 A27 2.01455 -0.00001 0.00064 -0.00072 -0.00008 2.01447 A28 2.26474 -0.00596 0.00064 0.00029 0.00090 2.26565 A29 2.06354 0.00268 0.00038 0.00005 0.00045 2.06399 A30 1.95480 0.00327 -0.00103 -0.00033 -0.00135 1.95346 D1 0.24817 0.00205 -0.00635 -0.00450 -0.01087 0.23731 D2 -1.64205 0.00084 -0.01249 -0.00618 -0.01865 -1.66069 D3 2.14045 0.00140 -0.00764 -0.00603 -0.01368 2.12677 D4 -2.90887 0.00183 -0.00670 -0.00337 -0.01008 -2.91895 D5 1.48409 0.00063 -0.01283 -0.00505 -0.01786 1.46623 D6 -1.01660 0.00119 -0.00798 -0.00490 -0.01289 -1.02949 D7 -0.02557 0.00149 0.00598 0.00321 0.00918 -0.01639 D8 3.13224 0.00171 0.00634 0.00201 0.00834 3.14058 D9 3.13229 0.00171 0.00635 0.00202 0.00836 3.14065 D10 0.00691 0.00194 0.00671 0.00082 0.00752 0.01444 D11 -0.92212 0.00247 0.00980 0.01043 0.02020 -0.90192 D12 -3.03264 0.00146 0.01717 0.01009 0.02726 -3.00538 D13 1.21475 0.00213 0.01477 0.01323 0.02802 1.24278 D14 1.19820 0.00147 0.01078 0.01219 0.02295 1.22114 D15 -0.91233 0.00046 0.01815 0.01185 0.03001 -0.88231 D16 -2.94812 0.00113 0.01575 0.01499 0.03078 -2.91734 D17 -3.05199 0.00125 0.01208 0.01105 0.02311 -3.02888 D18 1.12067 0.00024 0.01945 0.01071 0.03017 1.15084 D19 -0.91512 0.00091 0.01706 0.01386 0.03094 -0.88418 D20 1.02932 0.00718 -0.00918 -0.00962 -0.01883 1.01049 D21 2.81765 0.00394 -0.02040 -0.01218 -0.03261 2.78504 D22 -0.86232 0.00294 -0.01845 -0.01500 -0.03346 -0.89579 D23 2.81767 0.00394 -0.02040 -0.01217 -0.03260 2.78507 D24 -1.67719 0.00070 -0.03163 -0.01472 -0.04638 -1.72357 D25 0.92603 -0.00029 -0.02968 -0.01755 -0.04723 0.87879 D26 -0.86235 0.00294 -0.01846 -0.01501 -0.03348 -0.89583 D27 0.92598 -0.00030 -0.02968 -0.01756 -0.04726 0.87873 D28 -2.75399 -0.00129 -0.02773 -0.02039 -0.04811 -2.80210 D29 -0.92325 0.00247 0.00952 0.01011 0.01959 -0.90366 D30 1.19707 0.00146 0.01050 0.01187 0.02235 1.21943 D31 -3.05310 0.00125 0.01181 0.01074 0.02252 -3.03058 D32 -3.03377 0.00146 0.01689 0.00977 0.02666 -3.00711 D33 -0.91344 0.00046 0.01787 0.01153 0.02942 -0.88402 D34 1.11957 0.00024 0.01918 0.01040 0.02959 1.14916 D35 1.21361 0.00213 0.01449 0.01291 0.02741 1.24102 D36 -2.94925 0.00113 0.01547 0.01467 0.03017 -2.91908 D37 -0.91623 0.00091 0.01677 0.01354 0.03034 -0.88590 D38 0.24951 0.00205 -0.00603 -0.00412 -0.01015 0.23936 D39 -2.90749 0.00184 -0.00636 -0.00297 -0.00934 -2.91683 D40 -1.64062 0.00084 -0.01213 -0.00577 -0.01789 -1.65851 D41 1.48557 0.00063 -0.01247 -0.00463 -0.01708 1.46848 D42 2.14176 0.00140 -0.00732 -0.00566 -0.01299 2.12877 D43 -1.01524 0.00119 -0.00766 -0.00451 -0.01218 -1.02742 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.065707 0.001800 NO RMS Displacement 0.016334 0.001200 NO Predicted change in Energy=-5.769282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665237 1.419348 -0.073205 2 6 0 -1.591295 0.301412 -0.183121 3 6 0 -0.598606 -1.573464 0.399466 4 6 0 0.597854 -1.573460 -0.400053 5 6 0 1.591286 0.300524 0.184138 6 6 0 0.666093 1.419002 0.072714 7 1 0 -1.181985 2.388655 -0.137607 8 1 0 -1.861332 -0.008432 -1.180749 9 1 0 -1.428097 -2.190056 0.088477 10 1 0 1.427042 -2.190689 -0.089521 11 1 0 1.859527 -0.009607 1.182155 12 1 0 1.183502 2.388043 0.135736 13 1 0 2.380335 0.240003 -0.546632 14 1 0 0.512499 -1.413490 -1.462332 15 1 0 -0.513150 -1.414386 1.461871 16 1 0 -2.379250 0.241433 0.548872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455831 0.000000 3 C 3.030640 2.200000 0.000000 4 C 3.264832 2.890429 1.439009 0.000000 5 C 2.531776 3.203701 2.890298 2.200000 0.000000 6 C 1.339304 2.531849 3.265131 3.030345 1.455812 7 H 1.100333 2.127484 4.040688 4.351443 3.486380 8 H 2.166991 1.078974 2.557514 3.017680 3.725444 9 H 3.692681 2.511536 1.079331 2.173322 3.915203 10 H 4.172560 3.915314 2.173321 1.079330 2.511574 11 H 3.161056 3.724095 3.016732 2.557507 1.078969 12 H 2.097586 3.486431 4.351896 4.040243 2.127526 13 H 3.300075 3.988704 3.613565 2.547032 1.077166 14 H 3.367745 3.000537 2.174037 1.077642 2.610074 15 H 3.226397 2.610050 1.077643 2.174027 3.000361 16 H 2.170784 1.077165 2.546933 3.613508 3.987691 6 7 8 9 10 6 C 0.000000 7 H 2.097584 0.000000 8 H 3.161742 2.701052 0.000000 9 H 4.172671 4.590891 2.560881 0.000000 10 H 3.692591 5.270647 4.094682 2.860682 0.000000 11 H 2.167040 4.091971 4.407733 4.093772 2.561508 12 H 1.100330 2.381228 4.092339 5.270833 4.590734 13 H 2.170772 4.180207 4.295993 4.562094 2.650657 14 H 3.225363 4.368349 2.772823 2.602686 1.823468 15 H 3.368747 4.179568 3.282947 1.823460 2.602654 16 H 3.299623 2.552500 1.822707 2.651188 4.561866 11 12 13 14 15 11 H 0.000000 12 H 2.701986 0.000000 13 H 1.822705 2.551884 0.000000 14 H 3.283091 4.178004 2.657321 0.000000 15 H 2.771506 4.369866 3.891445 3.098858 0.000000 16 H 4.293169 4.179931 4.884033 3.891777 2.656621 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 1.423652 0.667521 -0.054275 2 6 0 0.305404 1.595947 -0.137883 3 6 0 -1.569139 0.586490 0.416271 4 6 0 -1.568726 -0.586798 -0.416879 5 6 0 0.305591 -1.595775 0.138912 6 6 0 1.423756 -0.667414 0.053805 7 1 0 2.392784 1.186216 -0.103973 8 1 0 -0.004527 1.894080 -1.127450 9 1 0 -2.186011 1.424264 0.128937 10 1 0 -2.185675 -1.424674 -0.130012 11 1 0 -0.004453 -1.892335 1.128911 12 1 0 2.392972 -1.186076 0.102132 13 1 0 0.245341 -2.363789 -0.613956 14 1 0 -1.408779 -0.471279 -1.476306 15 1 0 -1.410038 0.470974 1.475826 16 1 0 0.245154 2.362791 0.616175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2684219 3.4219937 2.0957342 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 140.2869896763 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000674 0.000010 -0.000014 Ang= 0.08 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) = 0.170563755087 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0082 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 0.000687380 -0.000330395 -0.000058805 2 6 0.035517394 -0.065815358 0.020510167 3 6 -0.036625220 0.066620701 -0.020827535 4 6 0.036652386 0.066585954 0.020880341 5 6 -0.035542140 -0.065784296 -0.020560433 6 6 -0.000688740 -0.000327756 0.000065413 7 1 0.000157109 0.000449712 0.000069573 8 1 -0.000128312 -0.000213054 0.000348185 9 1 -0.000433520 0.000117763 0.000560565 10 1 0.000433861 0.000118427 -0.000561117 11 1 0.000121004 -0.000219700 -0.000348993 12 1 -0.000156235 0.000448394 -0.000083500 13 1 0.000086511 -0.000195142 0.000004222 14 1 0.000399453 -0.000626555 -0.000129669 15 1 -0.000400366 -0.000627386 0.000129537 16 1 -0.000080565 -0.000201308 0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.066620701 RMS 0.022573130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074880192 RMS 0.011444187 Search for a local minimum. Step number 8 out of a maximum of 99 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 4 5 6 7 8 DE= -1.04D-04 DEPred=-5.77D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.8691D+00 5.2223D-01 Trust test= 1.81D+00 RLast= 1.74D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00886 0.02241 0.02275 0.02379 Eigenvalues --- 0.02716 0.04010 0.04873 0.05392 0.05541 Eigenvalues --- 0.05865 0.06108 0.06184 0.07519 0.08052 Eigenvalues --- 0.08636 0.08919 0.09092 0.10404 0.11118 Eigenvalues --- 0.11162 0.15999 0.17100 0.18359 0.18908 Eigenvalues --- 0.22035 0.32373 0.32550 0.32706 0.32825 Eigenvalues --- 0.32916 0.32981 0.33164 0.33219 0.34985 Eigenvalues --- 0.35243 0.42748 0.45659 0.63155 0.75332 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.84686922D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27860 -1.52403 -0.23432 0.47974 Iteration 1 RMS(Cart)= 0.02011784 RMS(Int)= 0.00024499 Iteration 2 RMS(Cart)= 0.00026773 RMS(Int)= 0.00008787 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008787 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75112 -0.00271 0.00100 -0.00159 -0.00052 2.75060 R2 2.53092 -0.00518 -0.00084 -0.00053 -0.00126 2.52966 R3 2.07933 0.00032 0.00135 -0.00019 0.00116 2.08048 R4 4.15740 -0.07488 0.00000 0.00000 0.00000 4.15740 R5 2.03897 -0.00023 -0.00141 0.00041 -0.00101 2.03796 R6 2.03555 0.00007 -0.00030 0.00067 0.00037 2.03592 R7 2.71933 0.00297 0.00185 -0.00100 0.00078 2.72011 R8 2.03964 0.00010 0.00228 -0.00100 0.00128 2.04092 R9 2.03645 0.00000 -0.00231 0.00132 -0.00099 2.03546 R10 4.15740 -0.07488 0.00000 0.00000 0.00000 4.15740 R11 2.03964 0.00010 0.00228 -0.00100 0.00128 2.04091 R12 2.03645 0.00000 -0.00231 0.00132 -0.00099 2.03546 R13 2.75109 -0.00271 0.00099 -0.00160 -0.00054 2.75055 R14 2.03896 -0.00023 -0.00142 0.00040 -0.00101 2.03794 R15 2.03555 0.00007 -0.00030 0.00067 0.00037 2.03592 R16 2.07932 0.00032 0.00134 -0.00020 0.00115 2.08047 A1 2.26574 -0.00586 0.00179 -0.00051 0.00123 2.26698 A2 1.95337 0.00333 0.00051 0.00052 0.00105 1.95442 A3 2.06399 0.00253 -0.00229 0.00001 -0.00226 2.06173 A4 1.92560 0.00179 0.00355 0.00286 0.00620 1.93180 A5 2.03703 -0.00170 0.00146 0.00050 0.00198 2.03901 A6 2.04515 0.00147 -0.00186 0.00075 -0.00106 2.04409 A7 1.68409 0.00063 0.00315 -0.00330 -0.00013 1.68395 A8 1.67364 -0.00212 -0.00273 -0.00303 -0.00566 1.66798 A9 2.01447 0.00001 -0.00232 0.00082 -0.00152 2.01295 A10 1.80085 0.00369 0.01028 0.00242 0.01233 1.81318 A11 1.63461 -0.00485 -0.01037 -0.00260 -0.01270 1.62191 A12 1.74269 0.00197 0.00526 -0.00141 0.00385 1.74654 A13 2.07020 0.00176 -0.00027 0.00155 0.00142 2.07162 A14 2.07352 -0.00225 0.00197 -0.00042 0.00150 2.07502 A15 2.01455 0.00001 -0.00496 -0.00037 -0.00538 2.00917 A16 1.80073 0.00368 0.01024 0.00238 0.01225 1.81298 A17 2.07020 0.00176 -0.00027 0.00155 0.00142 2.07162 A18 2.07354 -0.00224 0.00198 -0.00041 0.00152 2.07505 A19 1.63465 -0.00485 -0.01036 -0.00259 -0.01269 1.62197 A20 1.74272 0.00197 0.00527 -0.00140 0.00387 1.74658 A21 2.01456 0.00001 -0.00495 -0.00036 -0.00537 2.00919 A22 1.92531 0.00178 0.00345 0.00278 0.00603 1.93134 A23 1.68408 0.00063 0.00315 -0.00330 -0.00014 1.68394 A24 1.67375 -0.00212 -0.00270 -0.00299 -0.00560 1.66815 A25 2.03714 -0.00169 0.00150 0.00054 0.00206 2.03919 A26 2.04516 0.00146 -0.00186 0.00075 -0.00107 2.04409 A27 2.01447 0.00001 -0.00231 0.00082 -0.00151 2.01296 A28 2.26565 -0.00586 0.00176 -0.00055 0.00117 2.26682 A29 2.06399 0.00253 -0.00228 0.00002 -0.00224 2.06175 A30 1.95346 0.00333 0.00053 0.00055 0.00110 1.95456 D1 0.23731 0.00199 -0.00932 -0.00314 -0.01249 0.22481 D2 -1.66069 0.00098 -0.01639 -0.00117 -0.01755 -1.67825 D3 2.12677 0.00132 -0.01144 -0.00462 -0.01610 2.11067 D4 -2.91895 0.00181 -0.00841 -0.00146 -0.00991 -2.92886 D5 1.46623 0.00080 -0.01548 0.00051 -0.01497 1.45127 D6 -1.02949 0.00115 -0.01053 -0.00294 -0.01351 -1.04300 D7 -0.01639 0.00147 0.00614 0.00225 0.00833 -0.00806 D8 3.14058 0.00165 0.00513 0.00045 0.00554 -3.13706 D9 3.14065 0.00166 0.00515 0.00047 0.00558 -3.13695 D10 0.01444 0.00184 0.00415 -0.00132 0.00280 0.01723 D11 -0.90192 0.00245 0.02292 0.00666 0.02955 -0.87238 D12 -3.00538 0.00132 0.02410 0.00532 0.02946 -2.97592 D13 1.24278 0.00210 0.03074 0.00651 0.03725 1.28003 D14 1.22114 0.00150 0.02743 0.00659 0.03398 1.25513 D15 -0.88231 0.00038 0.02861 0.00526 0.03390 -0.84842 D16 -2.91734 0.00115 0.03525 0.00645 0.04169 -2.87565 D17 -3.02888 0.00124 0.02512 0.00632 0.03141 -2.99747 D18 1.15084 0.00011 0.02630 0.00498 0.03132 1.18217 D19 -0.88418 0.00088 0.03294 0.00617 0.03912 -0.84507 D20 1.01049 0.00675 -0.02182 -0.00757 -0.02950 0.98099 D21 2.78504 0.00381 -0.02793 -0.00868 -0.03671 2.74833 D22 -0.89579 0.00288 -0.03587 -0.00725 -0.04315 -0.93893 D23 2.78507 0.00382 -0.02791 -0.00867 -0.03668 2.74839 D24 -1.72357 0.00088 -0.03402 -0.00977 -0.04389 -1.76746 D25 0.87879 -0.00005 -0.04196 -0.00835 -0.05033 0.82847 D26 -0.89583 0.00288 -0.03589 -0.00726 -0.04317 -0.93900 D27 0.87873 -0.00005 -0.04200 -0.00837 -0.05038 0.82834 D28 -2.80210 -0.00098 -0.04994 -0.00694 -0.05682 -2.85892 D29 -0.90366 0.00244 0.02229 0.00613 0.02839 -0.87527 D30 1.21943 0.00150 0.02681 0.00607 0.03284 1.25227 D31 -3.03058 0.00123 0.02451 0.00581 0.03029 -3.00029 D32 -3.00711 0.00132 0.02347 0.00479 0.02831 -2.97879 D33 -0.88402 0.00037 0.02800 0.00474 0.03277 -0.85125 D34 1.14916 0.00011 0.02570 0.00448 0.03021 1.17937 D35 1.24102 0.00209 0.03010 0.00598 0.03609 1.27711 D36 -2.91908 0.00115 0.03463 0.00593 0.04054 -2.87854 D37 -0.88590 0.00088 0.03232 0.00566 0.03799 -0.84791 D38 0.23936 0.00199 -0.00858 -0.00251 -0.01112 0.22825 D39 -2.91683 0.00181 -0.00765 -0.00081 -0.00849 -2.92532 D40 -1.65851 0.00098 -0.01559 -0.00051 -0.01610 -1.67460 D41 1.46848 0.00081 -0.01466 0.00119 -0.01347 1.45501 D42 2.12877 0.00133 -0.01072 -0.00400 -0.01475 2.11402 D43 -1.02742 0.00115 -0.00978 -0.00230 -0.01213 -1.03955 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.073731 0.001800 NO RMS Displacement 0.020090 0.001200 NO Predicted change in Energy=-3.067171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665041 1.422737 -0.071773 2 6 0 -1.593096 0.306126 -0.174421 3 6 0 -0.606616 -1.578352 0.387364 4 6 0 0.605945 -1.578172 -0.388288 5 6 0 1.593013 0.305227 0.176075 6 6 0 0.665974 1.422408 0.070868 7 1 0 -1.179867 2.393733 -0.136572 8 1 0 -1.880198 0.001690 -1.168367 9 1 0 -1.438262 -2.178853 0.049460 10 1 0 1.437315 -2.179450 -0.051091 11 1 0 1.877252 0.000443 1.170726 12 1 0 1.181548 2.393153 0.133323 13 1 0 2.371721 0.241725 -0.565741 14 1 0 0.541268 -1.444626 -1.455137 15 1 0 -0.541833 -1.446206 1.454382 16 1 0 -2.369936 0.243251 0.569402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455556 0.000000 3 C 3.036569 2.200000 0.000000 4 C 3.274300 2.903807 1.439423 0.000000 5 C 2.531613 3.205329 2.903597 2.200000 0.000000 6 C 1.338637 2.531729 3.274785 3.036101 1.455528 7 H 1.100944 2.128449 4.047293 4.362169 3.485465 8 H 2.167602 1.078442 2.557116 3.047195 3.736690 9 H 3.685650 2.499843 1.080007 2.175137 3.921136 10 H 4.170860 3.921312 2.175135 1.080006 2.499893 11 H 3.167014 3.734458 3.045628 2.557102 1.078432 12 H 2.096107 3.485548 4.362903 4.046582 2.128513 13 H 3.295560 3.984602 3.618229 2.541944 1.077363 14 H 3.404504 3.043168 2.174932 1.077119 2.613237 15 H 3.251948 2.613201 1.077120 2.174912 3.042886 16 H 2.170014 1.077361 2.541786 3.618096 3.982903 6 7 8 9 10 6 C 0.000000 7 H 2.096100 0.000000 8 H 3.168144 2.697579 0.000000 9 H 4.171013 4.583657 2.536371 0.000000 10 H 3.685543 5.269815 4.124508 2.877334 0.000000 11 H 2.167686 4.096686 4.426035 4.123009 2.537384 12 H 1.100937 2.376789 4.097290 5.270074 4.583462 13 H 2.169990 4.174818 4.301115 4.555616 2.645765 14 H 3.250251 4.408392 2.835060 2.592574 1.820498 15 H 3.406150 4.205158 3.281225 1.820485 2.592513 16 H 3.294799 2.557193 1.821548 2.646686 4.555179 11 12 13 14 15 11 H 0.000000 12 H 2.699124 0.000000 13 H 1.821548 2.556139 0.000000 14 H 3.281499 4.202584 2.642984 0.000000 15 H 2.832883 4.410887 3.926679 3.104580 0.000000 16 H 4.296412 4.174360 4.875640 3.927187 2.641859 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 1.426295 0.667169 -0.055101 2 6 0 0.309332 1.597069 -0.134625 3 6 0 -1.574784 0.596171 0.402319 4 6 0 -1.574118 -0.596676 -0.403320 5 6 0 0.309642 -1.596788 0.136334 6 6 0 1.426472 -0.666989 0.054314 7 1 0 2.397096 1.183821 -0.107007 8 1 0 0.004817 1.908744 -1.121117 9 1 0 -2.175593 1.435753 0.085229 10 1 0 -2.175088 -1.436423 -0.086978 11 1 0 0.004937 -1.905851 1.123578 12 1 0 2.397412 -1.183589 0.103934 13 1 0 0.246460 -2.356785 -0.624667 14 1 0 -1.440565 -0.505372 -1.468221 15 1 0 -1.442645 0.504858 1.467396 16 1 0 0.246139 2.355100 0.628331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2628531 3.4118003 2.0844873 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 140.1869692636 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001435 0.000019 -0.000024 Ang= 0.16 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) = 0.170484574644 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0082 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 -0.000173067 -0.000292349 -0.000086610 2 6 0.035138404 -0.065423772 0.019867154 3 6 -0.035132477 0.066046571 -0.020703118 4 6 0.035154971 0.066005232 0.020786208 5 6 -0.035157403 -0.065386113 -0.019946259 6 6 0.000171462 -0.000291890 0.000098183 7 1 0.000047275 0.000147587 0.000086998 8 1 0.000017702 -0.000254343 0.000074779 9 1 0.000009144 0.000023057 0.000396427 10 1 -0.000008644 0.000023715 -0.000397673 11 1 -0.000031431 -0.000266204 -0.000076263 12 1 -0.000046253 0.000146543 -0.000110882 13 1 0.000092841 -0.000136813 -0.000033159 14 1 0.000185788 -0.000096230 -0.000253602 15 1 -0.000187072 -0.000097420 0.000254017 16 1 -0.000081239 -0.000147569 0.000043802 ------------------------------------------------------------------- Cartesian Forces: Max 0.066046571 RMS 0.022299881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074448570 RMS 0.011365592 Search for a local minimum. Step number 9 out of a maximum of 99 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 5 6 7 8 9 DE= -7.92D-05 DEPred=-3.07D-05 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.8691D+00 6.1066D-01 Trust test= 2.58D+00 RLast= 2.04D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00884 0.02241 0.02301 0.02328 Eigenvalues --- 0.02726 0.04000 0.04837 0.05349 0.05522 Eigenvalues --- 0.05917 0.06150 0.06262 0.07395 0.08105 Eigenvalues --- 0.08624 0.08962 0.09158 0.09405 0.11021 Eigenvalues --- 0.11235 0.15999 0.16412 0.18441 0.19057 Eigenvalues --- 0.22034 0.32370 0.32550 0.32691 0.32825 Eigenvalues --- 0.32916 0.33056 0.33164 0.33771 0.34984 Eigenvalues --- 0.35029 0.42760 0.45680 0.63400 0.66466 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.67782775D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10868 -1.98691 0.78911 0.46273 -0.37361 Iteration 1 RMS(Cart)= 0.01022842 RMS(Int)= 0.00006541 Iteration 2 RMS(Cart)= 0.00007096 RMS(Int)= 0.00003064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003064 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75060 -0.00299 -0.00121 -0.00018 -0.00140 2.74920 R2 2.52966 -0.00436 -0.00031 0.00016 -0.00017 2.52949 R3 2.08048 0.00010 0.00069 -0.00001 0.00069 2.08117 R4 4.15740 -0.07445 0.00000 0.00000 0.00000 4.15740 R5 2.03796 0.00000 -0.00028 0.00019 -0.00009 2.03787 R6 2.03592 0.00010 0.00068 -0.00010 0.00058 2.03650 R7 2.72011 0.00132 0.00097 -0.00106 -0.00008 2.72004 R8 2.04092 -0.00014 -0.00056 0.00009 -0.00047 2.04045 R9 2.03546 0.00023 0.00070 0.00022 0.00092 2.03638 R10 4.15740 -0.07444 0.00000 0.00000 0.00000 4.15740 R11 2.04091 -0.00014 -0.00056 0.00009 -0.00047 2.04045 R12 2.03546 0.00023 0.00070 0.00022 0.00092 2.03638 R13 2.75055 -0.00300 -0.00122 -0.00019 -0.00142 2.74913 R14 2.03794 0.00000 -0.00028 0.00018 -0.00010 2.03784 R15 2.03592 0.00010 0.00068 -0.00009 0.00059 2.03651 R16 2.08047 0.00010 0.00069 -0.00001 0.00067 2.08114 A1 2.26698 -0.00589 0.00006 -0.00003 0.00003 2.26701 A2 1.95442 0.00309 0.00126 -0.00006 0.00120 1.95562 A3 2.06173 0.00280 -0.00130 0.00009 -0.00122 2.06051 A4 1.93180 0.00172 0.00394 0.00075 0.00474 1.93654 A5 2.03901 -0.00169 0.00182 -0.00003 0.00180 2.04081 A6 2.04409 0.00140 0.00067 0.00027 0.00094 2.04503 A7 1.68395 0.00053 -0.00359 -0.00061 -0.00421 1.67975 A8 1.66798 -0.00197 -0.00406 0.00028 -0.00380 1.66418 A9 2.01295 0.00008 -0.00045 -0.00057 -0.00104 2.01190 A10 1.81318 0.00383 0.00555 0.00142 0.00701 1.82019 A11 1.62191 -0.00470 -0.00395 0.00130 -0.00276 1.61915 A12 1.74654 0.00169 -0.00063 -0.00086 -0.00144 1.74510 A13 2.07162 0.00148 0.00333 -0.00047 0.00279 2.07441 A14 2.07502 -0.00223 -0.00010 0.00018 0.00016 2.07518 A15 2.00917 0.00026 -0.00404 -0.00072 -0.00477 2.00440 A16 1.81298 0.00382 0.00550 0.00136 0.00689 1.81988 A17 2.07162 0.00147 0.00333 -0.00047 0.00279 2.07441 A18 2.07505 -0.00222 -0.00008 0.00019 0.00019 2.07524 A19 1.62197 -0.00470 -0.00394 0.00131 -0.00274 1.61923 A20 1.74658 0.00170 -0.00062 -0.00085 -0.00141 1.74517 A21 2.00919 0.00026 -0.00403 -0.00072 -0.00476 2.00443 A22 1.93134 0.00172 0.00383 0.00063 0.00452 1.93586 A23 1.68394 0.00052 -0.00359 -0.00062 -0.00421 1.67973 A24 1.66815 -0.00196 -0.00401 0.00033 -0.00371 1.66444 A25 2.03919 -0.00168 0.00186 0.00002 0.00190 2.04109 A26 2.04409 0.00139 0.00066 0.00026 0.00092 2.04502 A27 2.01296 0.00008 -0.00044 -0.00057 -0.00103 2.01193 A28 2.26682 -0.00590 0.00002 -0.00007 -0.00004 2.26678 A29 2.06175 0.00280 -0.00129 0.00009 -0.00120 2.06055 A30 1.95456 0.00309 0.00129 -0.00003 0.00126 1.95582 D1 0.22481 0.00183 -0.00566 -0.00015 -0.00582 0.21899 D2 -1.67825 0.00099 -0.00484 0.00013 -0.00472 -1.68297 D3 2.11067 0.00129 -0.00778 0.00085 -0.00692 2.10375 D4 -2.92886 0.00163 -0.00335 -0.00079 -0.00415 -2.93300 D5 1.45127 0.00079 -0.00254 -0.00050 -0.00304 1.44822 D6 -1.04300 0.00109 -0.00548 0.00022 -0.00525 -1.04825 D7 -0.00806 0.00129 0.00321 -0.00170 0.00150 -0.00655 D8 -3.13706 0.00150 0.00074 -0.00106 -0.00033 -3.13738 D9 -3.13695 0.00150 0.00077 -0.00103 -0.00027 -3.13722 D10 0.01723 0.00171 -0.00170 -0.00040 -0.00210 0.01513 D11 -0.87238 0.00229 0.01467 0.00310 0.01783 -0.85455 D12 -2.97592 0.00144 0.01144 0.00289 0.01433 -2.96159 D13 1.28003 0.00198 0.01658 0.00347 0.02004 1.30007 D14 1.25513 0.00128 0.01638 0.00303 0.01944 1.27456 D15 -0.84842 0.00043 0.01315 0.00282 0.01594 -0.83247 D16 -2.87565 0.00097 0.01829 0.00340 0.02165 -2.85400 D17 -2.99747 0.00111 0.01459 0.00240 0.01704 -2.98043 D18 1.18217 0.00026 0.01136 0.00219 0.01355 1.19572 D19 -0.84507 0.00080 0.01650 0.00276 0.01926 -0.82581 D20 0.98099 0.00655 -0.01557 -0.00327 -0.01884 0.96215 D21 2.74833 0.00379 -0.01587 -0.00105 -0.01689 2.73144 D22 -0.93893 0.00291 -0.01864 -0.00323 -0.02186 -0.96080 D23 2.74839 0.00379 -0.01585 -0.00102 -0.01685 2.73154 D24 -1.76746 0.00103 -0.01614 0.00120 -0.01491 -1.78236 D25 0.82847 0.00015 -0.01891 -0.00099 -0.01988 0.80859 D26 -0.93900 0.00291 -0.01865 -0.00324 -0.02190 -0.96090 D27 0.82834 0.00014 -0.01895 -0.00103 -0.01995 0.80839 D28 -2.85892 -0.00074 -0.02172 -0.00321 -0.02492 -2.88384 D29 -0.87527 0.00227 0.01389 0.00230 0.01625 -0.85902 D30 1.25227 0.00127 0.01562 0.00224 0.01788 1.27015 D31 -3.00029 0.00110 0.01384 0.00162 0.01551 -2.98478 D32 -2.97879 0.00143 0.01067 0.00210 0.01277 -2.96602 D33 -0.85125 0.00043 0.01239 0.00204 0.01441 -0.83684 D34 1.17937 0.00026 0.01061 0.00142 0.01204 1.19141 D35 1.27711 0.00197 0.01580 0.00267 0.01846 1.29557 D36 -2.87854 0.00097 0.01753 0.00261 0.02010 -2.85844 D37 -0.84791 0.00079 0.01575 0.00199 0.01773 -0.83018 D38 0.22825 0.00183 -0.00473 0.00080 -0.00393 0.22431 D39 -2.92532 0.00164 -0.00240 0.00019 -0.00221 -2.92753 D40 -1.67460 0.00100 -0.00387 0.00114 -0.00273 -1.67734 D41 1.45501 0.00081 -0.00153 0.00054 -0.00100 1.45401 D42 2.11402 0.00129 -0.00688 0.00178 -0.00508 2.10893 D43 -1.03955 0.00110 -0.00454 0.00118 -0.00336 -1.04291 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.036472 0.001800 NO RMS Displacement 0.010222 0.001200 NO Predicted change in Energy=-5.666739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665125 1.425513 -0.070342 2 6 0 -1.593154 0.309487 -0.169008 3 6 0 -0.611225 -1.581210 0.379699 4 6 0 0.610668 -1.580797 -0.381087 5 6 0 1.592966 0.308570 0.171530 6 6 0 0.666164 1.425203 0.068874 7 1 0 -1.179160 2.397457 -0.133364 8 1 0 -1.887460 0.005234 -1.160849 9 1 0 -1.442493 -2.175096 0.030160 10 1 0 1.441683 -2.175646 -0.032593 11 1 0 1.882945 0.003892 1.164497 12 1 0 1.181066 2.396902 0.128240 13 1 0 2.367405 0.241594 -0.574886 14 1 0 0.558341 -1.458508 -1.450452 15 1 0 -0.558766 -1.461012 1.449297 16 1 0 -2.364669 0.243254 0.580492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454815 0.000000 3 C 3.040695 2.200000 0.000000 4 C 3.280565 2.911182 1.439381 0.000000 5 C 2.530818 3.204267 2.910852 2.200000 0.000000 6 C 1.338548 2.530993 3.281288 3.039996 1.454775 7 H 1.101307 2.128915 4.051614 4.369365 3.484407 8 H 2.168063 1.078394 2.553208 3.060093 3.739066 9 H 3.684941 2.497102 1.079761 2.176645 3.924613 10 H 4.172339 3.924886 2.176642 1.079759 2.497174 11 H 3.168359 3.735624 3.057669 2.553186 1.078378 12 H 2.095579 3.484531 4.370460 4.050538 2.129006 13 H 3.294309 3.981881 3.620233 2.538659 1.077673 14 H 3.423324 3.065425 2.175407 1.077606 2.612247 15 H 3.263839 2.612190 1.077608 2.175369 3.064973 16 H 2.170200 1.077670 2.538415 3.620003 3.979245 6 7 8 9 10 6 C 0.000000 7 H 2.095566 0.000000 8 H 3.170098 2.698174 0.000000 9 H 4.172539 4.583047 2.523953 0.000000 10 H 3.684811 5.271834 4.136713 2.884858 0.000000 11 H 2.168195 4.097570 4.429807 4.134398 2.525494 12 H 1.101294 2.374679 4.098497 5.272177 4.582792 13 H 2.170157 4.173824 4.301522 4.552119 2.644634 14 H 3.261252 4.429683 2.865023 2.590183 1.817939 15 H 3.425822 4.216335 3.275388 1.817922 2.590076 16 H 3.293129 2.560392 1.821166 2.646071 4.551402 11 12 13 14 15 11 H 0.000000 12 H 2.700548 0.000000 13 H 1.821169 2.558738 0.000000 14 H 3.275843 4.212391 2.632427 0.000000 15 H 2.861644 4.433476 3.944447 3.107487 0.000000 16 H 4.294250 4.173124 4.871080 3.945214 2.630709 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 1.428304 0.667167 -0.055206 2 6 0 0.311885 1.596704 -0.133020 3 6 0 -1.578424 0.601853 0.393292 4 6 0 -1.577438 -0.602591 -0.394828 5 6 0 0.312317 -1.596279 0.135655 6 6 0 1.428557 -0.666921 0.053984 7 1 0 2.400030 1.182907 -0.106562 8 1 0 0.007567 1.913150 -1.118001 9 1 0 -2.172646 1.440530 0.062525 10 1 0 -2.171951 -1.441500 -0.065186 11 1 0 0.007703 -1.908684 1.121815 12 1 0 2.400474 -1.182613 0.101805 13 1 0 0.245720 -2.353735 -0.628024 14 1 0 -1.455105 -0.526134 -1.462734 15 1 0 -1.458269 0.525363 1.461445 16 1 0 0.245274 2.351110 0.633665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2636657 3.4045525 2.0782705 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 140.1389543706 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001019 0.000025 -0.000027 Ang= 0.12 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) = 0.170467231102 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0082 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 -0.000176725 -0.000014845 0.000022597 2 6 0.034486573 -0.065859872 0.019335080 3 6 -0.034143373 0.065995812 -0.019640044 4 6 0.034160158 0.065946714 0.019764930 5 6 -0.034497765 -0.065812813 -0.019453744 6 6 0.000175379 -0.000016974 -0.000004975 7 1 -0.000000149 -0.000046178 0.000018543 8 1 0.000028237 -0.000067525 -0.000033526 9 1 0.000070779 -0.000049787 0.000051591 10 1 -0.000070134 -0.000049666 -0.000053709 11 1 -0.000050344 -0.000086807 0.000031415 12 1 0.000001275 -0.000046452 -0.000055893 13 1 0.000017472 -0.000001951 0.000029628 14 1 0.000010879 0.000065270 -0.000072160 15 1 -0.000013391 0.000063727 0.000073052 16 1 0.000001129 -0.000018653 -0.000012785 ------------------------------------------------------------------- Cartesian Forces: Max 0.065995812 RMS 0.022180217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074206627 RMS 0.011322150 Search for a local minimum. Step number 10 out of a maximum of 99 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 6 7 8 9 10 DE= -1.73D-05 DEPred=-5.67D-06 R= 3.06D+00 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 1.8691D+00 2.8972D-01 Trust test= 3.06D+00 RLast= 9.66D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00883 0.02024 0.02240 0.02293 Eigenvalues --- 0.02720 0.04033 0.04809 0.05308 0.05326 Eigenvalues --- 0.05507 0.05967 0.06119 0.06801 0.08143 Eigenvalues --- 0.08235 0.08747 0.09002 0.09189 0.11107 Eigenvalues --- 0.11275 0.16000 0.16247 0.17828 0.19143 Eigenvalues --- 0.22033 0.32376 0.32550 0.32701 0.32824 Eigenvalues --- 0.32858 0.32917 0.33138 0.33164 0.34985 Eigenvalues --- 0.35089 0.42763 0.44746 0.63348 0.68991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.61453289D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.53097 -0.82789 0.33879 -0.00639 -0.03547 Iteration 1 RMS(Cart)= 0.00136357 RMS(Int)= 0.00001489 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001485 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74920 -0.00279 -0.00057 0.00012 -0.00046 2.74874 R2 2.52949 -0.00410 0.00025 -0.00014 0.00009 2.52958 R3 2.08117 -0.00004 -0.00003 -0.00008 -0.00010 2.08107 R4 4.15740 -0.07421 0.00000 0.00000 0.00000 4.15740 R5 2.03787 0.00004 0.00027 -0.00003 0.00023 2.03810 R6 2.03650 -0.00001 0.00019 -0.00019 0.00000 2.03650 R7 2.72004 0.00067 -0.00064 -0.00008 -0.00071 2.71933 R8 2.04045 -0.00004 -0.00048 0.00024 -0.00024 2.04021 R9 2.03638 0.00008 0.00069 -0.00015 0.00053 2.03692 R10 4.15740 -0.07420 0.00000 0.00000 0.00000 4.15740 R11 2.04045 -0.00004 -0.00048 0.00024 -0.00024 2.04020 R12 2.03638 0.00008 0.00069 -0.00015 0.00053 2.03691 R13 2.74913 -0.00280 -0.00058 0.00010 -0.00049 2.74864 R14 2.03784 0.00004 0.00026 -0.00004 0.00022 2.03806 R15 2.03651 -0.00001 0.00019 -0.00018 0.00001 2.03651 R16 2.08114 -0.00004 -0.00003 -0.00008 -0.00011 2.08103 A1 2.26701 -0.00581 -0.00031 -0.00006 -0.00035 2.26666 A2 1.95562 0.00290 0.00018 0.00001 0.00018 1.95580 A3 2.06051 0.00291 0.00012 0.00005 0.00017 2.06068 A4 1.93654 0.00151 0.00091 0.00031 0.00126 1.93780 A5 2.04081 -0.00173 0.00023 -0.00021 0.00001 2.04082 A6 2.04503 0.00133 0.00063 -0.00001 0.00060 2.04564 A7 1.67975 0.00067 -0.00181 -0.00001 -0.00182 1.67792 A8 1.66418 -0.00177 -0.00052 0.00026 -0.00028 1.66391 A9 2.01190 0.00012 -0.00004 -0.00014 -0.00017 2.01174 A10 1.82019 0.00393 0.00059 0.00027 0.00093 1.82112 A11 1.61915 -0.00472 0.00120 0.00046 0.00163 1.62078 A12 1.74510 0.00164 -0.00144 -0.00024 -0.00170 1.74341 A13 2.07441 0.00126 0.00062 -0.00018 0.00042 2.07483 A14 2.07518 -0.00222 -0.00022 0.00000 -0.00022 2.07496 A15 2.00440 0.00046 -0.00060 -0.00008 -0.00067 2.00373 A16 1.81988 0.00391 0.00055 0.00018 0.00080 1.82068 A17 2.07441 0.00125 0.00062 -0.00018 0.00042 2.07483 A18 2.07524 -0.00221 -0.00021 0.00001 -0.00019 2.07505 A19 1.61923 -0.00471 0.00120 0.00048 0.00166 1.62088 A20 1.74517 0.00164 -0.00143 -0.00022 -0.00166 1.74350 A21 2.00443 0.00045 -0.00060 -0.00007 -0.00066 2.00378 A22 1.93586 0.00151 0.00083 0.00015 0.00102 1.93687 A23 1.67973 0.00066 -0.00181 -0.00002 -0.00183 1.67790 A24 1.66444 -0.00176 -0.00049 0.00033 -0.00018 1.66426 A25 2.04109 -0.00171 0.00026 -0.00014 0.00012 2.04121 A26 2.04502 0.00132 0.00062 -0.00002 0.00059 2.04561 A27 2.01193 0.00012 -0.00003 -0.00013 -0.00016 2.01177 A28 2.26678 -0.00581 -0.00033 -0.00011 -0.00043 2.26635 A29 2.06055 0.00291 0.00013 0.00006 0.00018 2.06073 A30 1.95582 0.00290 0.00020 0.00005 0.00025 1.95606 D1 0.21899 0.00177 -0.00011 -0.00015 -0.00025 0.21874 D2 -1.68297 0.00091 0.00141 -0.00021 0.00120 -1.68177 D3 2.10375 0.00130 0.00018 0.00039 0.00058 2.10433 D4 -2.93300 0.00154 0.00003 -0.00066 -0.00062 -2.93362 D5 1.44822 0.00068 0.00156 -0.00073 0.00083 1.44906 D6 -1.04825 0.00106 0.00033 -0.00013 0.00021 -1.04803 D7 -0.00655 0.00119 -0.00100 -0.00097 -0.00196 -0.00851 D8 -3.13738 0.00143 -0.00117 -0.00048 -0.00164 -3.13902 D9 -3.13722 0.00144 -0.00115 -0.00043 -0.00157 -3.13879 D10 0.01513 0.00168 -0.00132 0.00006 -0.00125 0.01388 D11 -0.85455 0.00215 0.00187 0.00095 0.00282 -0.85173 D12 -2.96159 0.00155 0.00072 0.00094 0.00165 -2.95994 D13 1.30007 0.00189 0.00127 0.00095 0.00221 1.30228 D14 1.27456 0.00110 0.00152 0.00082 0.00235 1.27691 D15 -0.83247 0.00050 0.00038 0.00080 0.00118 -0.83130 D16 -2.85400 0.00084 0.00092 0.00081 0.00174 -2.85226 D17 -2.98043 0.00103 0.00112 0.00072 0.00184 -2.97859 D18 1.19572 0.00043 -0.00003 0.00071 0.00067 1.19639 D19 -0.82581 0.00077 0.00052 0.00072 0.00124 -0.82457 D20 0.96215 0.00660 -0.00233 -0.00070 -0.00301 0.95914 D21 2.73144 0.00380 -0.00031 -0.00008 -0.00037 2.73106 D22 -0.96080 0.00295 -0.00086 -0.00056 -0.00141 -0.96221 D23 2.73154 0.00380 -0.00030 -0.00005 -0.00033 2.73121 D24 -1.78236 0.00100 0.00172 0.00057 0.00231 -1.78005 D25 0.80859 0.00016 0.00118 0.00010 0.00127 0.80986 D26 -0.96090 0.00295 -0.00087 -0.00058 -0.00144 -0.96234 D27 0.80839 0.00015 0.00115 0.00004 0.00119 0.80958 D28 -2.88384 -0.00070 0.00061 -0.00044 0.00016 -2.88369 D29 -0.85902 0.00213 0.00134 -0.00013 0.00121 -0.85782 D30 1.27015 0.00109 0.00100 -0.00025 0.00076 1.27091 D31 -2.98478 0.00102 0.00060 -0.00033 0.00028 -2.98450 D32 -2.96602 0.00153 0.00020 -0.00013 0.00006 -2.96596 D33 -0.83684 0.00049 -0.00014 -0.00025 -0.00039 -0.83724 D34 1.19141 0.00042 -0.00054 -0.00033 -0.00087 1.19054 D35 1.29557 0.00187 0.00074 -0.00014 0.00060 1.29617 D36 -2.85844 0.00083 0.00040 -0.00026 0.00015 -2.85829 D37 -0.83018 0.00076 0.00001 -0.00034 -0.00033 -0.83051 D38 0.22431 0.00177 0.00052 0.00114 0.00167 0.22598 D39 -2.92753 0.00155 0.00068 0.00067 0.00136 -2.92617 D40 -1.67734 0.00092 0.00208 0.00116 0.00324 -1.67410 D41 1.45401 0.00070 0.00225 0.00068 0.00293 1.45694 D42 2.10893 0.00131 0.00080 0.00165 0.00246 2.11139 D43 -1.04291 0.00109 0.00096 0.00118 0.00215 -1.04076 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005600 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-5.943125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665176 1.426297 -0.069835 2 6 0 -1.592727 0.310123 -0.167683 3 6 0 -0.611624 -1.581773 0.378363 4 6 0 0.611190 -1.581115 -0.380228 5 6 0 1.592427 0.309180 0.171096 6 6 0 0.666327 1.425997 0.067791 7 1 0 -1.179423 2.398102 -0.132320 8 1 0 -1.887255 0.005250 -1.159403 9 1 0 -1.442099 -2.176209 0.028270 10 1 0 1.441431 -2.176694 -0.031534 11 1 0 1.881119 0.003806 1.164352 12 1 0 1.181570 2.397563 0.125277 13 1 0 2.367576 0.241330 -0.574509 14 1 0 0.560398 -1.458354 -1.449897 15 1 0 -0.560668 -1.461809 1.448345 16 1 0 -2.363880 0.243144 0.582124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454569 0.000000 3 C 3.041750 2.200000 0.000000 4 C 3.281765 2.911908 1.439006 0.000000 5 C 2.530370 3.203121 2.911444 2.200000 0.000000 6 C 1.338596 2.530602 3.282727 3.040803 1.454515 7 H 1.101254 2.128786 4.052481 4.370575 3.484080 8 H 2.167951 1.078518 2.551588 3.060375 3.737752 9 H 3.686636 2.498586 1.079633 2.176466 3.925036 10 H 4.173824 3.925418 2.176461 1.079630 2.498685 11 H 3.167068 3.733062 3.057059 2.551553 1.078496 12 H 2.095685 3.484244 4.372038 4.051018 2.128907 13 H 3.294909 3.981739 3.620401 2.538492 1.077676 14 H 3.424590 3.067170 2.175179 1.077887 2.610916 15 H 3.264499 2.610830 1.077891 2.175124 3.066527 16 H 2.170369 1.077670 2.538157 3.620095 3.978150 6 7 8 9 10 6 C 0.000000 7 H 2.095668 0.000000 8 H 3.169433 2.698456 0.000000 9 H 4.174075 4.584661 2.523389 0.000000 10 H 3.686466 5.273309 4.136800 2.884149 0.000000 11 H 2.168131 4.096453 4.427243 4.133634 2.525480 12 H 1.101236 2.375004 4.097713 5.273750 4.584315 13 H 2.170307 4.174734 4.301328 4.552083 2.645639 14 H 3.260994 4.431167 2.866624 2.590421 1.817686 15 H 3.427954 4.216667 3.272987 1.817664 2.590270 16 H 3.293301 2.560706 1.821175 2.647584 4.551108 11 12 13 14 15 11 H 0.000000 12 H 2.701687 0.000000 13 H 1.821179 2.558447 0.000000 14 H 3.273609 4.211309 2.630803 0.000000 15 H 2.861993 4.436288 3.945533 3.107508 0.000000 16 H 4.291421 4.173781 4.870778 3.946594 2.628456 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 1.428853 0.667244 -0.055003 2 6 0 0.312252 1.596199 -0.132566 3 6 0 -1.579235 0.602453 0.391593 4 6 0 -1.577930 -0.603399 -0.393682 5 6 0 0.312772 -1.595630 0.136151 6 6 0 1.429164 -0.666961 0.053336 7 1 0 2.400423 1.183193 -0.106071 8 1 0 0.007337 1.912303 -1.117608 9 1 0 -2.174027 1.440141 0.059766 10 1 0 -2.173153 -1.441379 -0.063375 11 1 0 0.007439 -1.906217 1.122792 12 1 0 2.400966 -1.182889 0.099591 13 1 0 0.245358 -2.354241 -0.626311 14 1 0 -1.455091 -0.529061 -1.461963 15 1 0 -1.459349 0.528056 1.460209 16 1 0 0.244840 2.350661 0.633995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2659634 3.4027624 2.0775464 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 140.1376107246 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 0.000026 -0.000022 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) = 0.170465312083 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0082 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 -0.000029226 0.000051824 0.000042616 2 6 0.034269899 -0.066131047 0.019126013 3 6 -0.034221293 0.066093041 -0.019084924 4 6 0.034231539 0.066035253 0.019253533 5 6 -0.034273254 -0.066074147 -0.019286005 6 6 0.000028587 0.000049854 -0.000018990 7 1 -0.000003791 -0.000026056 -0.000015104 8 1 -0.000000372 0.000011362 -0.000015817 9 1 0.000003418 -0.000015296 -0.000021968 10 1 -0.000002686 -0.000015286 0.000019134 11 1 -0.000029608 -0.000014897 0.000013198 12 1 0.000005296 -0.000026129 -0.000035867 13 1 0.000008430 0.000023330 0.000028999 14 1 -0.000004670 0.000019767 0.000011845 15 1 0.000000913 0.000017662 -0.000010759 16 1 0.000016819 0.000000766 -0.000005904 ------------------------------------------------------------------- Cartesian Forces: Max 0.066131047 RMS 0.022188931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074211914 RMS 0.011321533 Search for a local minimum. Step number 11 out of a maximum of 99 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 6 7 8 9 10 11 DE= -1.92D-06 DEPred=-5.94D-07 R= 3.23D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.8691D+00 3.4250D-02 Trust test= 3.23D+00 RLast= 1.14D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00756 0.01603 0.02252 0.02284 Eigenvalues --- 0.02714 0.03993 0.04466 0.04933 0.05321 Eigenvalues --- 0.05504 0.05863 0.06114 0.07120 0.08150 Eigenvalues --- 0.08503 0.08809 0.09014 0.09195 0.11065 Eigenvalues --- 0.11280 0.15998 0.16490 0.17262 0.19152 Eigenvalues --- 0.22033 0.31950 0.32550 0.32636 0.32817 Eigenvalues --- 0.32825 0.32917 0.33104 0.33164 0.34985 Eigenvalues --- 0.35054 0.42762 0.45357 0.61944 0.63999 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.60808154D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33211 -0.40613 0.08273 -0.00753 -0.00118 Iteration 1 RMS(Cart)= 0.00081403 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74874 -0.00263 -0.00005 0.00008 0.00003 2.74877 R2 2.52958 -0.00409 0.00003 0.00002 0.00006 2.52964 R3 2.08107 -0.00002 -0.00007 -0.00002 -0.00010 2.08097 R4 4.15740 -0.07421 0.00000 0.00000 0.00000 4.15740 R5 2.03810 0.00001 0.00008 0.00001 0.00009 2.03819 R6 2.03650 -0.00002 -0.00004 -0.00003 -0.00007 2.03643 R7 2.71933 0.00098 -0.00023 0.00005 -0.00018 2.71915 R8 2.04021 0.00001 -0.00003 0.00004 0.00000 2.04021 R9 2.03692 -0.00001 0.00010 -0.00004 0.00006 2.03698 R10 4.15740 -0.07420 0.00000 0.00000 0.00000 4.15740 R11 2.04020 0.00001 -0.00003 0.00004 0.00000 2.04021 R12 2.03691 -0.00001 0.00010 -0.00004 0.00006 2.03697 R13 2.74864 -0.00264 -0.00006 0.00006 0.00000 2.74863 R14 2.03806 0.00001 0.00007 0.00000 0.00007 2.03813 R15 2.03651 -0.00002 -0.00004 -0.00003 -0.00007 2.03644 R16 2.08103 -0.00002 -0.00008 -0.00003 -0.00011 2.08093 A1 2.26666 -0.00573 -0.00011 -0.00004 -0.00014 2.26652 A2 1.95580 0.00286 -0.00002 -0.00003 -0.00006 1.95575 A3 2.06068 0.00287 0.00013 0.00007 0.00019 2.06087 A4 1.93780 0.00140 0.00012 0.00021 0.00034 1.93814 A5 2.04082 -0.00173 -0.00011 -0.00014 -0.00025 2.04057 A6 2.04564 0.00132 0.00012 0.00003 0.00015 2.04578 A7 1.67792 0.00077 -0.00029 -0.00006 -0.00035 1.67757 A8 1.66391 -0.00173 0.00014 0.00000 0.00014 1.66405 A9 2.01174 0.00012 0.00001 0.00001 0.00002 2.01176 A10 1.82112 0.00393 -0.00009 0.00008 -0.00001 1.82111 A11 1.62078 -0.00478 0.00062 -0.00001 0.00061 1.62139 A12 1.74341 0.00168 -0.00042 -0.00009 -0.00050 1.74290 A13 2.07483 0.00125 -0.00006 -0.00004 -0.00010 2.07473 A14 2.07496 -0.00222 -0.00007 0.00004 -0.00003 2.07493 A15 2.00373 0.00047 0.00009 0.00000 0.00009 2.00382 A16 1.82068 0.00390 -0.00013 -0.00003 -0.00016 1.82052 A17 2.07483 0.00123 -0.00006 -0.00004 -0.00010 2.07473 A18 2.07505 -0.00220 -0.00006 0.00007 0.00000 2.07505 A19 1.62088 -0.00477 0.00062 0.00002 0.00065 1.62153 A20 1.74350 0.00169 -0.00041 -0.00006 -0.00047 1.74304 A21 2.00378 0.00047 0.00009 0.00001 0.00010 2.00388 A22 1.93687 0.00140 0.00006 -0.00001 0.00005 1.93692 A23 1.67790 0.00075 -0.00029 -0.00007 -0.00036 1.67753 A24 1.66426 -0.00171 0.00016 0.00009 0.00026 1.66452 A25 2.04121 -0.00171 -0.00009 -0.00004 -0.00013 2.04108 A26 2.04561 0.00131 0.00012 0.00002 0.00014 2.04575 A27 2.01177 0.00011 0.00001 0.00002 0.00003 2.01180 A28 2.26635 -0.00574 -0.00013 -0.00011 -0.00023 2.26612 A29 2.06073 0.00287 0.00013 0.00008 0.00020 2.06093 A30 1.95606 0.00287 0.00000 0.00003 0.00002 1.95609 D1 0.21874 0.00178 0.00022 -0.00059 -0.00037 0.21837 D2 -1.68177 0.00088 0.00057 -0.00058 -0.00001 -1.68177 D3 2.10433 0.00128 0.00055 -0.00043 0.00011 2.10444 D4 -2.93362 0.00155 0.00000 -0.00080 -0.00080 -2.93442 D5 1.44906 0.00065 0.00035 -0.00079 -0.00044 1.44862 D6 -1.04803 0.00105 0.00033 -0.00064 -0.00032 -1.04835 D7 -0.00851 0.00121 -0.00068 -0.00047 -0.00115 -0.00966 D8 -3.13902 0.00144 -0.00046 -0.00031 -0.00077 -3.13979 D9 -3.13879 0.00146 -0.00044 -0.00025 -0.00070 -3.13949 D10 0.01388 0.00168 -0.00023 -0.00009 -0.00031 0.01357 D11 -0.85173 0.00213 -0.00010 0.00076 0.00066 -0.85108 D12 -2.95994 0.00155 -0.00022 0.00079 0.00056 -2.95938 D13 1.30228 0.00188 -0.00039 0.00080 0.00041 1.30269 D14 1.27691 0.00108 -0.00034 0.00065 0.00032 1.27722 D15 -0.83130 0.00050 -0.00046 0.00068 0.00022 -0.83108 D16 -2.85226 0.00083 -0.00062 0.00069 0.00007 -2.85219 D17 -2.97859 0.00103 -0.00035 0.00065 0.00030 -2.97829 D18 1.19639 0.00045 -0.00047 0.00068 0.00021 1.19660 D19 -0.82457 0.00078 -0.00064 0.00070 0.00006 -0.82452 D20 0.95914 0.00668 0.00011 -0.00015 -0.00004 0.95910 D21 2.73106 0.00381 0.00077 -0.00016 0.00061 2.73167 D22 -0.96221 0.00298 0.00073 -0.00008 0.00065 -0.96156 D23 2.73121 0.00382 0.00078 -0.00012 0.00065 2.73186 D24 -1.78005 0.00094 0.00143 -0.00014 0.00130 -1.77876 D25 0.80986 0.00011 0.00140 -0.00006 0.00134 0.81120 D26 -0.96234 0.00298 0.00073 -0.00012 0.00060 -0.96174 D27 0.80958 0.00011 0.00138 -0.00013 0.00125 0.81083 D28 -2.88369 -0.00072 0.00135 -0.00005 0.00129 -2.88240 D29 -0.85782 0.00209 -0.00053 -0.00073 -0.00126 -0.85908 D30 1.27091 0.00106 -0.00076 -0.00082 -0.00158 1.26933 D31 -2.98450 0.00101 -0.00077 -0.00079 -0.00156 -2.98607 D32 -2.96596 0.00153 -0.00065 -0.00068 -0.00133 -2.96730 D33 -0.83724 0.00050 -0.00088 -0.00077 -0.00165 -0.83889 D34 1.19054 0.00045 -0.00088 -0.00075 -0.00164 1.18890 D35 1.29617 0.00186 -0.00082 -0.00069 -0.00151 1.29466 D36 -2.85829 0.00082 -0.00105 -0.00078 -0.00183 -2.86012 D37 -0.83051 0.00077 -0.00106 -0.00076 -0.00182 -0.83233 D38 0.22598 0.00178 0.00074 0.00118 0.00192 0.22790 D39 -2.92617 0.00157 0.00053 0.00103 0.00156 -2.92461 D40 -1.67410 0.00089 0.00112 0.00131 0.00242 -1.67168 D41 1.45694 0.00068 0.00091 0.00115 0.00206 1.45900 D42 2.11139 0.00130 0.00105 0.00131 0.00235 2.11374 D43 -1.04076 0.00108 0.00084 0.00115 0.00199 -1.03877 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003422 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-2.381932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665154 1.426474 -0.069881 2 6 0 -1.592617 0.310147 -0.167055 3 6 0 -0.611463 -1.581970 0.378132 4 6 0 0.611176 -1.581015 -0.380565 5 6 0 1.592184 0.309174 0.171530 6 6 0 0.666442 1.426185 0.067148 7 1 0 -1.179534 2.398123 -0.132798 8 1 0 -1.887417 0.005196 -1.158719 9 1 0 -1.441709 -2.176808 0.028175 10 1 0 1.441211 -2.177211 -0.032432 11 1 0 1.879348 0.003630 1.165218 12 1 0 1.181972 2.397604 0.123466 13 1 0 2.368354 0.241174 -0.572945 14 1 0 0.560293 -1.457223 -1.450140 15 1 0 -0.560381 -1.461820 1.448118 16 1 0 -2.363518 0.243175 0.582957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454585 0.000000 3 C 3.042093 2.200000 0.000000 4 C 3.281849 2.911836 1.438913 0.000000 5 C 2.530260 3.202749 2.911214 2.200000 0.000000 6 C 1.338628 2.530561 3.283100 3.040848 1.454514 7 H 1.101202 2.128721 4.052763 4.370534 3.484070 8 H 2.167839 1.078564 2.551287 3.060156 3.737591 9 H 3.687316 2.499167 1.079635 2.176322 3.924942 10 H 4.174293 3.925454 2.176315 1.079632 2.499300 11 H 3.166141 3.731414 3.055777 2.551236 1.078534 12 H 2.095794 3.484282 4.372444 4.050835 2.128879 13 H 3.295479 3.982311 3.620457 2.538712 1.077639 14 H 3.423821 3.066746 2.175122 1.077917 2.610512 15 H 3.264589 2.610396 1.077922 2.175049 3.065883 16 H 2.170445 1.077632 2.538268 3.620062 3.977588 6 7 8 9 10 6 C 0.000000 7 H 2.095774 0.000000 8 H 3.169252 2.698094 0.000000 9 H 4.174612 4.585263 2.523592 0.000000 10 H 3.687092 5.273714 4.136567 2.883557 0.000000 11 H 2.168078 4.095754 4.425970 4.132385 2.526341 12 H 1.101180 2.375370 4.097409 5.274280 4.584805 13 H 2.170364 4.175365 4.302372 4.552424 2.645814 14 H 3.259981 4.430133 2.866161 2.590604 1.817772 15 H 3.428228 4.216848 3.272425 1.817742 2.590403 16 H 3.293361 2.560844 1.821193 2.648365 4.551147 11 12 13 14 15 11 H 0.000000 12 H 2.702349 0.000000 13 H 1.821198 2.557867 0.000000 14 H 3.273240 4.209800 2.631181 0.000000 15 H 2.860045 4.436852 3.944918 3.107384 0.000000 16 H 4.289326 4.174110 4.871009 3.946329 2.628082 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 1.428968 0.667304 -0.055043 2 6 0 0.312172 1.596092 -0.132088 3 6 0 -1.579509 0.602278 0.391245 4 6 0 -1.577815 -0.603485 -0.393994 5 6 0 0.312808 -1.595349 0.136807 6 6 0 1.429353 -0.666969 0.052849 7 1 0 2.400357 1.183438 -0.106560 8 1 0 0.007203 1.912338 -1.117118 9 1 0 -2.174731 1.439668 0.059429 10 1 0 -2.173627 -1.441239 -0.064174 11 1 0 0.007278 -1.904321 1.123936 12 1 0 2.401031 -1.183105 0.098029 13 1 0 0.245313 -2.355097 -0.624464 14 1 0 -1.453904 -0.529173 -1.462183 15 1 0 -1.459479 0.527885 1.459876 16 1 0 0.244697 2.350381 0.634584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2667203 3.4023688 2.0775653 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 140.1387742794 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000031 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170464879400 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0082 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 0.000025273 0.000025691 0.000035088 2 6 0.034259531 -0.066169054 0.019061017 3 6 -0.034301382 0.066131782 -0.018979755 4 6 0.034303351 0.066062628 0.019200525 5 6 -0.034253374 -0.066100449 -0.019270491 6 6 -0.000025276 0.000024570 -0.000003971 7 1 0.000000304 -0.000004741 -0.000028302 8 1 -0.000015537 0.000026141 -0.000004348 9 1 -0.000012388 0.000005124 -0.000018281 10 1 0.000013352 0.000005203 0.000014581 11 1 -0.000023740 -0.000008188 0.000001040 12 1 0.000001697 -0.000004927 -0.000038786 13 1 0.000016254 0.000022874 0.000021138 14 1 -0.000003829 -0.000003543 0.000017042 15 1 -0.000001159 -0.000006401 -0.000015759 16 1 0.000016924 -0.000006711 0.000009262 ------------------------------------------------------------------- Cartesian Forces: Max 0.066169054 RMS 0.022196653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074233325 RMS 0.011324388 Search for a local minimum. Step number 12 out of a maximum of 99 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 6 7 8 9 10 11 12 DE= -4.33D-07 DEPred=-2.38D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.97D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00186 0.01680 0.02178 0.02377 Eigenvalues --- 0.02691 0.04011 0.04550 0.05319 0.05499 Eigenvalues --- 0.05546 0.06098 0.06276 0.06720 0.08146 Eigenvalues --- 0.08224 0.08754 0.09004 0.09139 0.11088 Eigenvalues --- 0.11274 0.15993 0.16319 0.19142 0.19784 Eigenvalues --- 0.22050 0.32395 0.32549 0.32651 0.32766 Eigenvalues --- 0.32825 0.32916 0.33164 0.33242 0.34970 Eigenvalues --- 0.35020 0.42760 0.44878 0.63578 0.72033 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.61012044D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.16185 4.76266 -2.00332 0.48105 -0.07854 Iteration 1 RMS(Cart)= 0.00084310 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74877 -0.00262 -0.00031 0.00026 -0.00004 2.74872 R2 2.52964 -0.00412 -0.00008 0.00016 0.00009 2.52973 R3 2.08097 0.00000 -0.00004 -0.00004 -0.00008 2.08089 R4 4.15740 -0.07423 0.00000 0.00000 0.00000 4.15740 R5 2.03819 0.00000 0.00006 0.00001 0.00007 2.03826 R6 2.03643 -0.00001 0.00003 -0.00008 -0.00006 2.03637 R7 2.71915 0.00110 -0.00049 0.00024 -0.00025 2.71890 R8 2.04021 0.00001 -0.00012 0.00009 -0.00002 2.04019 R9 2.03698 -0.00002 0.00022 -0.00013 0.00009 2.03707 R10 4.15740 -0.07421 0.00000 0.00000 0.00000 4.15740 R11 2.04021 0.00001 -0.00011 0.00009 -0.00002 2.04019 R12 2.03697 -0.00002 0.00023 -0.00014 0.00009 2.03706 R13 2.74863 -0.00263 -0.00024 0.00026 0.00002 2.74865 R14 2.03813 0.00000 0.00009 -0.00001 0.00008 2.03821 R15 2.03644 0.00000 0.00002 -0.00008 -0.00006 2.03638 R16 2.08093 -0.00001 -0.00002 -0.00005 -0.00007 2.08085 A1 2.26652 -0.00570 -0.00004 -0.00018 -0.00022 2.26630 A2 1.95575 0.00286 0.00007 -0.00005 0.00001 1.95576 A3 2.06087 0.00284 -0.00003 0.00023 0.00020 2.06107 A4 1.93814 0.00138 -0.00048 0.00043 -0.00006 1.93808 A5 2.04057 -0.00173 0.00024 -0.00028 -0.00004 2.04053 A6 2.04578 0.00133 0.00005 0.00006 0.00011 2.04589 A7 1.67757 0.00079 -0.00012 -0.00015 -0.00027 1.67730 A8 1.66405 -0.00173 0.00020 0.00001 0.00021 1.66425 A9 2.01176 0.00011 -0.00003 0.00004 0.00001 2.01177 A10 1.82111 0.00393 -0.00033 0.00014 -0.00020 1.82092 A11 1.62139 -0.00480 0.00079 -0.00002 0.00078 1.62217 A12 1.74290 0.00169 -0.00024 -0.00025 -0.00050 1.74241 A13 2.07473 0.00126 -0.00002 -0.00007 -0.00009 2.07464 A14 2.07493 -0.00223 -0.00021 0.00015 -0.00007 2.07486 A15 2.00382 0.00046 0.00015 -0.00002 0.00014 2.00395 A16 1.82052 0.00389 -0.00002 -0.00007 -0.00010 1.82042 A17 2.07473 0.00124 -0.00002 -0.00008 -0.00009 2.07464 A18 2.07505 -0.00220 -0.00027 0.00019 -0.00009 2.07497 A19 1.62153 -0.00479 0.00071 0.00004 0.00076 1.62229 A20 1.74304 0.00171 -0.00031 -0.00021 -0.00052 1.74251 A21 2.00388 0.00046 0.00012 0.00000 0.00013 2.00400 A22 1.93692 0.00137 0.00013 0.00010 0.00022 1.93714 A23 1.67753 0.00077 -0.00010 -0.00018 -0.00028 1.67726 A24 1.66452 -0.00170 -0.00005 0.00016 0.00011 1.66463 A25 2.04108 -0.00170 -0.00002 -0.00014 -0.00016 2.04092 A26 2.04575 0.00130 0.00006 0.00005 0.00011 2.04586 A27 2.01180 0.00011 -0.00005 0.00005 0.00000 2.01180 A28 2.26612 -0.00572 0.00015 -0.00022 -0.00006 2.26606 A29 2.06093 0.00284 -0.00006 0.00021 0.00015 2.06109 A30 1.95609 0.00288 -0.00010 0.00000 -0.00010 1.95599 D1 0.21837 0.00178 0.00213 -0.00047 0.00165 0.22002 D2 -1.68177 0.00087 0.00247 -0.00041 0.00206 -1.67972 D3 2.10444 0.00127 0.00208 -0.00014 0.00194 2.10638 D4 -2.93442 0.00155 0.00244 -0.00104 0.00140 -2.93303 D5 1.44862 0.00064 0.00278 -0.00098 0.00180 1.45042 D6 -1.04835 0.00104 0.00239 -0.00071 0.00168 -1.04667 D7 -0.00966 0.00122 0.00055 -0.00123 -0.00068 -0.01034 D8 -3.13979 0.00144 0.00038 -0.00075 -0.00037 -3.14016 D9 -3.13949 0.00147 0.00023 -0.00063 -0.00041 -3.13990 D10 0.01357 0.00169 0.00005 -0.00015 -0.00010 0.01347 D11 -0.85108 0.00213 -0.00242 0.00101 -0.00142 -0.85249 D12 -2.95938 0.00154 -0.00260 0.00107 -0.00154 -2.96091 D13 1.30269 0.00188 -0.00290 0.00113 -0.00177 1.30092 D14 1.27722 0.00109 -0.00240 0.00078 -0.00162 1.27560 D15 -0.83108 0.00050 -0.00257 0.00083 -0.00174 -0.83282 D16 -2.85219 0.00083 -0.00287 0.00089 -0.00198 -2.85417 D17 -2.97829 0.00104 -0.00241 0.00079 -0.00162 -2.97991 D18 1.19660 0.00045 -0.00258 0.00084 -0.00174 1.19486 D19 -0.82452 0.00078 -0.00288 0.00090 -0.00198 -0.82650 D20 0.95910 0.00670 0.00056 -0.00030 0.00025 0.95935 D21 2.73167 0.00381 0.00141 -0.00033 0.00107 2.73274 D22 -0.96156 0.00298 0.00111 -0.00009 0.00101 -0.96055 D23 2.73186 0.00382 0.00131 -0.00027 0.00103 2.73289 D24 -1.77876 0.00093 0.00215 -0.00030 0.00185 -1.77691 D25 0.81120 0.00010 0.00185 -0.00006 0.00179 0.81299 D26 -0.96174 0.00299 0.00120 -0.00016 0.00104 -0.96070 D27 0.81083 0.00009 0.00204 -0.00019 0.00185 0.81268 D28 -2.88240 -0.00073 0.00174 0.00005 0.00179 -2.88061 D29 -0.85908 0.00209 0.00161 -0.00108 0.00053 -0.85855 D30 1.26933 0.00106 0.00159 -0.00130 0.00029 1.26961 D31 -2.98607 0.00101 0.00152 -0.00125 0.00026 -2.98580 D32 -2.96730 0.00152 0.00139 -0.00099 0.00040 -2.96690 D33 -0.83889 0.00049 0.00136 -0.00121 0.00015 -0.83873 D34 1.18890 0.00044 0.00130 -0.00116 0.00013 1.18903 D35 1.29466 0.00185 0.00115 -0.00098 0.00018 1.29483 D36 -2.86012 0.00083 0.00113 -0.00120 -0.00007 -2.86018 D37 -0.83233 0.00078 0.00106 -0.00115 -0.00009 -0.83242 D38 0.22790 0.00178 -0.00268 0.00205 -0.00063 0.22727 D39 -2.92461 0.00158 -0.00252 0.00159 -0.00093 -2.92554 D40 -1.67168 0.00089 -0.00264 0.00230 -0.00034 -1.67201 D41 1.45900 0.00068 -0.00247 0.00184 -0.00063 1.45837 D42 2.11374 0.00129 -0.00262 0.00234 -0.00028 2.11346 D43 -1.03877 0.00108 -0.00245 0.00188 -0.00057 -1.03934 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003081 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-1.178959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665279 1.426598 -0.069399 2 6 0 -1.592413 0.310118 -0.167618 3 6 0 -0.611371 -1.581780 0.378530 4 6 0 0.610962 -1.581152 -0.380410 5 6 0 1.592110 0.309154 0.171037 6 6 0 0.666393 1.426264 0.067361 7 1 0 -1.179900 2.398128 -0.131388 8 1 0 -1.885787 0.004938 -1.159673 9 1 0 -1.441374 -2.177425 0.029403 10 1 0 1.440715 -2.177945 -0.032660 11 1 0 1.879627 0.003453 1.164620 12 1 0 1.182021 2.397548 0.124330 13 1 0 2.367985 0.241214 -0.573705 14 1 0 0.559773 -1.456940 -1.449971 15 1 0 -0.559996 -1.460352 1.448406 16 1 0 -2.364280 0.243016 0.581344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454562 0.000000 3 C 3.042019 2.200000 0.000000 4 C 3.282084 2.911537 1.438780 0.000000 5 C 2.530275 3.202480 2.911015 2.200000 0.000000 6 C 1.338675 2.530454 3.282961 3.041072 1.454523 7 H 1.101158 2.128677 4.052519 4.370797 3.484152 8 H 2.167822 1.078599 2.551054 3.058870 3.736188 9 H 3.687962 2.499900 1.079624 2.176137 3.924940 10 H 4.174840 3.925371 2.176130 1.079621 2.500015 11 H 3.166179 3.731483 3.055482 2.551000 1.078576 12 H 2.095899 3.484262 4.372176 4.051040 2.128790 13 H 3.295473 3.981759 3.620306 2.538801 1.077607 14 H 3.423671 3.065751 2.174989 1.077966 2.610072 15 H 3.263326 2.609978 1.077970 2.174926 3.065026 16 H 2.170469 1.077601 2.538445 3.620031 3.978158 6 7 8 9 10 6 C 0.000000 7 H 2.095905 0.000000 8 H 3.168501 2.698704 0.000000 9 H 4.175008 4.585838 2.524700 0.000000 10 H 3.687805 5.274260 4.135305 2.882757 0.000000 11 H 2.168019 4.095707 4.425007 4.132069 2.526781 12 H 1.101141 2.375723 4.096912 5.274617 4.585489 13 H 2.170420 4.175573 4.300436 4.552446 2.646676 14 H 3.259836 4.430201 2.863935 2.590798 1.817878 15 H 3.426933 4.215199 3.272136 1.817853 2.590625 16 H 3.293816 2.560322 1.821202 2.648571 4.551487 11 12 13 14 15 11 H 0.000000 12 H 2.701953 0.000000 13 H 1.821208 2.558034 0.000000 14 H 3.272744 4.209834 2.630818 0.000000 15 H 2.859200 4.435222 3.944279 3.107167 0.000000 16 H 4.290495 4.174580 4.871187 3.945400 2.628440 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 1.429160 0.667198 -0.054657 2 6 0 0.312339 1.595836 -0.132721 3 6 0 -1.579239 0.602389 0.391679 4 6 0 -1.578077 -0.603078 -0.393772 5 6 0 0.312548 -1.595323 0.136310 6 6 0 1.429317 -0.667142 0.052989 7 1 0 2.400502 1.183416 -0.105295 8 1 0 0.007142 1.910689 -1.118164 9 1 0 -2.175165 1.439595 0.060700 10 1 0 -2.174589 -1.440451 -0.064286 11 1 0 0.006863 -1.904584 1.123347 12 1 0 2.400791 -1.183526 0.098784 13 1 0 0.244972 -2.354775 -0.625204 14 1 0 -1.453784 -0.528498 -1.461948 15 1 0 -1.457893 0.527710 1.460191 16 1 0 0.244875 2.351138 0.632911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2673551 3.4022077 2.0776921 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 140.1408582826 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000032 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170465351120 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0082 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 0.000105646 0.000013332 0.000026498 2 6 0.034236996 -0.066211648 0.019054831 3 6 -0.034403319 0.066158451 -0.018901285 4 6 0.034411979 0.066105208 0.019070869 5 6 -0.034250718 -0.066148605 -0.019216501 6 6 -0.000094503 0.000014857 -0.000003284 7 1 0.000008079 0.000012741 -0.000019888 8 1 -0.000017867 0.000032721 0.000007643 9 1 -0.000036815 0.000026466 -0.000014970 10 1 0.000037407 0.000026685 0.000011828 11 1 -0.000012173 0.000007840 -0.000010320 12 1 -0.000004434 0.000013934 -0.000030194 13 1 0.000016804 0.000018007 0.000008242 14 1 0.000004144 -0.000031618 0.000026811 15 1 -0.000008503 -0.000033385 -0.000025445 16 1 0.000007276 -0.000004986 0.000015165 ------------------------------------------------------------------- Cartesian Forces: Max 0.066211648 RMS 0.022207763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074255002 RMS 0.011327943 Search for a local minimum. Step number 13 out of a maximum of 99 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 6 7 8 9 10 11 12 13 DE= 4.72D-07 DEPred=-1.18D-06 R=-4.00D-01 Trust test=-4.00D-01 RLast= 8.31D-03 DXMaxT set to 5.56D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00202 0.01686 0.01839 0.02226 Eigenvalues --- 0.02715 0.04002 0.04523 0.05295 0.05327 Eigenvalues --- 0.05505 0.05663 0.06111 0.06515 0.08061 Eigenvalues --- 0.08146 0.08768 0.08999 0.09132 0.10898 Eigenvalues --- 0.11267 0.15988 0.16121 0.17714 0.19143 Eigenvalues --- 0.22024 0.32085 0.32477 0.32549 0.32778 Eigenvalues --- 0.32827 0.32916 0.32989 0.33164 0.34707 Eigenvalues --- 0.34987 0.42783 0.44431 0.63215 0.68895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.61423221D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.81382 -2.78038 0.24834 0.84677 -0.12856 Iteration 1 RMS(Cart)= 0.00215378 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74872 -0.00259 0.00005 0.00000 0.00006 2.74878 R2 2.52973 -0.00418 0.00002 -0.00017 -0.00014 2.52959 R3 2.08089 0.00001 0.00010 -0.00007 0.00003 2.08092 R4 4.15740 -0.07426 0.00000 0.00000 0.00000 4.15740 R5 2.03826 -0.00001 -0.00014 0.00002 -0.00012 2.03813 R6 2.03637 0.00001 0.00004 0.00001 0.00005 2.03642 R7 2.71890 0.00126 0.00021 0.00012 0.00033 2.71923 R8 2.04019 0.00002 0.00007 0.00000 0.00007 2.04026 R9 2.03707 -0.00003 -0.00016 -0.00002 -0.00017 2.03690 R10 4.15740 -0.07424 0.00000 0.00000 0.00000 4.15740 R11 2.04019 0.00002 0.00008 0.00000 0.00007 2.04026 R12 2.03706 -0.00003 -0.00015 -0.00002 -0.00017 2.03689 R13 2.74865 -0.00261 0.00020 -0.00006 0.00015 2.74880 R14 2.03821 -0.00001 -0.00010 0.00001 -0.00009 2.03813 R15 2.03638 0.00001 0.00003 0.00000 0.00003 2.03641 R16 2.08085 0.00001 0.00013 -0.00006 0.00008 2.08093 A1 2.26630 -0.00568 0.00000 -0.00001 -0.00001 2.26629 A2 1.95576 0.00287 0.00010 0.00002 0.00012 1.95588 A3 2.06107 0.00281 -0.00010 -0.00001 -0.00011 2.06097 A4 1.93808 0.00135 -0.00073 0.00004 -0.00070 1.93738 A5 2.04053 -0.00172 0.00039 -0.00014 0.00025 2.04079 A6 2.04589 0.00133 -0.00026 0.00004 -0.00022 2.04567 A7 1.67730 0.00081 0.00061 -0.00002 0.00060 1.67790 A8 1.66425 -0.00173 -0.00005 0.00008 0.00004 1.66429 A9 2.01177 0.00011 -0.00001 0.00005 0.00003 2.01180 A10 1.82092 0.00391 -0.00012 -0.00009 -0.00023 1.82069 A11 1.62217 -0.00481 -0.00070 -0.00005 -0.00074 1.62142 A12 1.74241 0.00172 0.00062 0.00000 0.00062 1.74302 A13 2.07464 0.00128 -0.00001 -0.00002 -0.00002 2.07462 A14 2.07486 -0.00222 0.00008 0.00008 0.00016 2.07502 A15 2.00395 0.00045 0.00003 0.00001 0.00004 2.00399 A16 1.82042 0.00389 0.00027 -0.00011 0.00015 1.82057 A17 2.07464 0.00126 -0.00001 -0.00002 -0.00002 2.07461 A18 2.07497 -0.00220 0.00000 0.00007 0.00008 2.07505 A19 1.62229 -0.00480 -0.00079 -0.00004 -0.00082 1.62147 A20 1.74251 0.00172 0.00052 0.00001 0.00053 1.74304 A21 2.00400 0.00045 -0.00001 0.00002 0.00000 2.00401 A22 1.93714 0.00135 0.00021 0.00001 0.00020 1.93735 A23 1.67726 0.00079 0.00062 -0.00002 0.00060 1.67786 A24 1.66463 -0.00171 -0.00039 0.00012 -0.00027 1.66437 A25 2.04092 -0.00170 0.00000 -0.00013 -0.00013 2.04079 A26 2.04586 0.00131 -0.00023 0.00001 -0.00022 2.04564 A27 2.01180 0.00011 -0.00004 0.00007 0.00002 2.01182 A28 2.26606 -0.00570 0.00042 -0.00005 0.00037 2.26642 A29 2.06109 0.00282 -0.00020 0.00003 -0.00018 2.06091 A30 1.95599 0.00288 -0.00021 0.00002 -0.00019 1.95580 D1 0.22002 0.00179 0.00279 0.00019 0.00297 0.22300 D2 -1.67972 0.00087 0.00227 0.00027 0.00254 -1.67717 D3 2.10638 0.00127 0.00210 0.00034 0.00243 2.10881 D4 -2.93303 0.00156 0.00322 0.00011 0.00332 -2.92970 D5 1.45042 0.00065 0.00271 0.00019 0.00289 1.45331 D6 -1.04667 0.00105 0.00253 0.00025 0.00278 -1.04389 D7 -0.01034 0.00123 0.00148 -0.00053 0.00095 -0.00939 D8 -3.14016 0.00145 0.00121 -0.00042 0.00079 -3.13936 D9 -3.13990 0.00147 0.00103 -0.00044 0.00058 -3.13932 D10 0.01347 0.00169 0.00076 -0.00033 0.00042 0.01390 D11 -0.85249 0.00213 -0.00294 -0.00006 -0.00299 -0.85548 D12 -2.96091 0.00153 -0.00267 0.00000 -0.00267 -2.96359 D13 1.30092 0.00188 -0.00263 -0.00001 -0.00264 1.29828 D14 1.27560 0.00109 -0.00243 -0.00022 -0.00265 1.27295 D15 -0.83282 0.00049 -0.00217 -0.00016 -0.00233 -0.83515 D16 -2.85417 0.00084 -0.00213 -0.00017 -0.00230 -2.85647 D17 -2.97991 0.00104 -0.00237 -0.00015 -0.00252 -2.98242 D18 1.19486 0.00045 -0.00210 -0.00010 -0.00220 1.19266 D19 -0.82650 0.00079 -0.00206 -0.00010 -0.00216 -0.82866 D20 0.95935 0.00672 0.00024 0.00010 0.00033 0.95968 D21 2.73274 0.00381 -0.00055 -0.00002 -0.00058 2.73216 D22 -0.96055 0.00298 -0.00059 0.00013 -0.00047 -0.96101 D23 2.73289 0.00382 -0.00069 -0.00002 -0.00072 2.73218 D24 -1.77691 0.00091 -0.00148 -0.00014 -0.00162 -1.77853 D25 0.81299 0.00008 -0.00152 0.00001 -0.00151 0.81148 D26 -0.96070 0.00299 -0.00048 0.00013 -0.00036 -0.96106 D27 0.81268 0.00008 -0.00127 0.00001 -0.00126 0.81141 D28 -2.88061 -0.00074 -0.00131 0.00016 -0.00115 -2.88176 D29 -0.85855 0.00209 0.00340 -0.00041 0.00299 -0.85556 D30 1.26961 0.00107 0.00380 -0.00057 0.00323 1.27285 D31 -2.98580 0.00102 0.00378 -0.00048 0.00331 -2.98250 D32 -2.96690 0.00151 0.00361 -0.00035 0.00326 -2.96365 D33 -0.83873 0.00049 0.00401 -0.00051 0.00350 -0.83524 D34 1.18903 0.00044 0.00399 -0.00043 0.00357 1.19260 D35 1.29483 0.00186 0.00373 -0.00036 0.00336 1.29819 D36 -2.86018 0.00083 0.00413 -0.00052 0.00360 -2.85658 D37 -0.83242 0.00078 0.00411 -0.00044 0.00367 -0.82874 D38 0.22727 0.00179 -0.00471 0.00060 -0.00411 0.22316 D39 -2.92554 0.00158 -0.00445 0.00050 -0.00396 -2.92950 D40 -1.67201 0.00088 -0.00563 0.00070 -0.00493 -1.67694 D41 1.45837 0.00067 -0.00537 0.00059 -0.00478 1.45359 D42 2.11346 0.00128 -0.00519 0.00076 -0.00444 2.10903 D43 -1.03934 0.00108 -0.00494 0.00065 -0.00429 -1.04363 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007954 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy=-2.143329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665448 1.426426 -0.068597 2 6 0 -1.592398 0.309985 -0.169397 3 6 0 -0.611620 -1.581255 0.379498 4 6 0 0.610797 -1.581593 -0.379640 5 6 0 1.592490 0.309093 0.169528 6 6 0 0.666095 1.426003 0.068692 7 1 0 -1.180118 2.398080 -0.128510 8 1 0 -1.883581 0.004987 -1.162081 9 1 0 -1.441973 -2.176661 0.030678 10 1 0 1.440801 -2.177495 -0.030839 11 1 0 1.883352 0.003834 1.162222 12 1 0 1.181338 2.397365 0.128540 13 1 0 2.366073 0.241613 -0.577660 14 1 0 0.559572 -1.459263 -1.449327 15 1 0 -0.560293 -1.459059 1.449198 16 1 0 -2.365901 0.242779 0.577905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454592 0.000000 3 C 3.041353 2.200000 0.000000 4 C 3.282336 2.911416 1.438956 0.000000 5 C 2.530498 3.202871 2.911289 2.200000 0.000000 6 C 1.338602 2.530409 3.282187 3.041331 1.454601 7 H 1.101175 2.128799 4.051712 4.371297 3.484257 8 H 2.167958 1.078533 2.551571 3.058002 3.734800 9 H 3.687151 2.499213 1.079662 2.176311 3.925075 10 H 4.174441 3.925182 2.176306 1.079661 2.499255 11 H 3.167817 3.734672 3.057785 2.551532 1.078529 12 H 2.095759 3.484183 4.371166 4.051651 2.128757 13 H 3.294397 3.980056 3.620173 2.538560 1.077624 14 H 3.425535 3.065850 2.175126 1.077877 2.610497 15 H 3.262021 2.610480 1.077880 2.175112 3.065680 16 H 2.170374 1.077628 2.538497 3.620215 3.979953 6 7 8 9 10 6 C 0.000000 7 H 2.095787 0.000000 8 H 3.167797 2.700004 0.000000 9 H 4.174276 4.584993 2.525328 0.000000 10 H 3.687176 5.273958 4.134544 2.883430 0.000000 11 H 2.167968 4.096736 4.426305 4.134336 2.525360 12 H 1.101182 2.375405 4.096694 5.273808 4.584982 13 H 2.170363 4.174632 4.296173 4.551850 2.647116 14 H 3.261976 4.432852 2.862785 2.590609 1.817837 15 H 3.425406 4.213178 3.273118 1.817831 2.590567 16 H 3.294285 2.559380 1.821189 2.647034 4.551843 11 12 13 14 15 11 H 0.000000 12 H 2.700058 0.000000 13 H 1.821194 2.559215 0.000000 14 H 3.273108 4.213055 2.629873 0.000000 15 H 2.862484 4.432767 3.945131 3.107337 0.000000 16 H 4.295890 4.174574 4.871028 3.945251 2.629757 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 1.429220 0.666920 -0.054030 2 6 0 0.312677 1.595740 -0.134417 3 6 0 -1.578440 0.602945 0.392872 4 6 0 -1.578675 -0.602509 -0.392923 5 6 0 0.312134 -1.595822 0.134497 6 6 0 1.428942 -0.667317 0.053990 7 1 0 2.400817 1.182884 -0.102660 8 1 0 0.007614 1.908616 -1.120459 9 1 0 -2.173946 1.440693 0.062387 10 1 0 -2.174476 -1.440035 -0.062410 11 1 0 0.006941 -1.908442 1.120576 12 1 0 2.400361 -1.183646 0.102479 13 1 0 0.244711 -2.352820 -0.629493 14 1 0 -1.456387 -0.527797 -1.461231 15 1 0 -1.456202 0.528157 1.461183 16 1 0 0.245415 2.352641 0.629690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2665107 3.4026221 2.0777222 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 140.1396154395 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000098 0.000145 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) = 0.170465585878 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0082 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 -0.000006525 -0.000003909 0.000009697 2 6 0.034266906 -0.066113840 0.019187749 3 6 -0.034301157 0.066099306 -0.019161575 4 6 0.034330970 0.066088445 0.019171567 5 6 -0.034313723 -0.066090446 -0.019197419 6 6 0.000021552 0.000013029 -0.000009417 7 1 -0.000001171 0.000002763 0.000012522 8 1 0.000007685 -0.000004771 -0.000004067 9 1 -0.000004649 0.000008617 -0.000002468 10 1 0.000005198 0.000009045 0.000001670 11 1 -0.000007207 -0.000004835 0.000005216 12 1 0.000001569 0.000004633 -0.000012820 13 1 0.000006379 0.000002810 0.000003790 14 1 -0.000000844 -0.000007936 0.000003029 15 1 -0.000000047 -0.000007240 -0.000003097 16 1 -0.000004935 0.000004328 -0.000004375 ------------------------------------------------------------------- Cartesian Forces: Max 0.066113840 RMS 0.022198936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074234183 RMS 0.011325834 Search for a local minimum. Step number 14 out of a maximum of 99 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 6 7 8 9 10 11 12 13 14 DE= 2.35D-07 DEPred=-2.14D-06 R=-1.10D-01 Trust test=-1.10D-01 RLast= 1.85D-02 DXMaxT set to 2.78D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00280 0.00091 0.01152 0.01774 0.02016 Eigenvalues --- 0.02573 0.03907 0.04417 0.04536 0.05319 Eigenvalues --- 0.05377 0.05503 0.06110 0.06220 0.08013 Eigenvalues --- 0.08142 0.08553 0.08971 0.09091 0.10824 Eigenvalues --- 0.11261 0.15888 0.15995 0.16942 0.19136 Eigenvalues --- 0.22019 0.31155 0.31942 0.32547 0.32625 Eigenvalues --- 0.32824 0.32911 0.32917 0.33164 0.34567 Eigenvalues --- 0.34979 0.42747 0.44039 0.56464 0.63985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-2.80259102D-03 EMin=-2.80258804D-03 I= 1 Eig= -2.80D-03 Dot1= -3.66D-07 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.66D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.41D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07175048 RMS(Int)= 0.00248972 Iteration 2 RMS(Cart)= 0.00316877 RMS(Int)= 0.00068670 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00068669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068669 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74878 -0.00264 0.00000 -0.00043 -0.00051 2.74827 R2 2.52959 -0.00410 0.00000 -0.00013 -0.00015 2.52945 R3 2.08092 0.00000 0.00000 0.00228 0.00228 2.08320 R4 4.15740 -0.07423 0.00000 0.00000 0.00000 4.15740 R5 2.03813 0.00000 0.00000 0.00059 0.00059 2.03872 R6 2.03642 0.00000 0.00000 0.00045 0.00045 2.03688 R7 2.71923 0.00108 0.00000 -0.00167 -0.00140 2.71784 R8 2.04026 0.00000 0.00000 -0.00068 -0.00068 2.03959 R9 2.03690 0.00000 0.00000 0.00125 0.00125 2.03814 R10 4.15740 -0.07423 0.00000 0.00000 0.00000 4.15740 R11 2.04026 0.00000 0.00000 -0.00081 -0.00081 2.03945 R12 2.03689 0.00000 0.00000 0.00109 0.00109 2.03798 R13 2.74880 -0.00265 0.00000 -0.00373 -0.00367 2.74512 R14 2.03813 0.00000 0.00000 -0.00111 -0.00111 2.03701 R15 2.03641 0.00000 0.00000 0.00099 0.00099 2.03741 R16 2.08093 0.00000 0.00000 0.00022 0.00022 2.08115 A1 2.26629 -0.00571 0.00000 0.00804 0.00567 2.27196 A2 1.95588 0.00287 0.00000 -0.00467 -0.00351 1.95237 A3 2.06097 0.00284 0.00000 -0.00344 -0.00226 2.05870 A4 1.93738 0.00138 0.00000 0.01352 0.01084 1.94822 A5 2.04079 -0.00171 0.00000 -0.00656 -0.00611 2.03467 A6 2.04567 0.00132 0.00000 0.00339 0.00370 2.04937 A7 1.67790 0.00077 0.00000 0.00152 0.00228 1.68018 A8 1.66429 -0.00172 0.00000 -0.00900 -0.00789 1.65640 A9 2.01180 0.00011 0.00000 -0.00099 -0.00120 2.01060 A10 1.82069 0.00391 0.00000 0.00921 0.00781 1.82850 A11 1.62142 -0.00479 0.00000 -0.00419 -0.00320 1.61822 A12 1.74302 0.00170 0.00000 0.00177 0.00189 1.74491 A13 2.07462 0.00126 0.00000 0.00556 0.00559 2.08021 A14 2.07502 -0.00222 0.00000 -0.00658 -0.00630 2.06873 A15 2.00399 0.00046 0.00000 -0.00268 -0.00283 2.00116 A16 1.82057 0.00391 0.00000 -0.00617 -0.00735 1.81321 A17 2.07461 0.00126 0.00000 -0.00137 -0.00131 2.07331 A18 2.07505 -0.00222 0.00000 0.00348 0.00370 2.07875 A19 1.62147 -0.00479 0.00000 -0.00226 -0.00135 1.62011 A20 1.74304 0.00170 0.00000 0.00684 0.00686 1.74991 A21 2.00401 0.00046 0.00000 -0.00133 -0.00145 2.00256 A22 1.93735 0.00138 0.00000 -0.01548 -0.01776 1.91959 A23 1.67786 0.00076 0.00000 -0.00230 -0.00166 1.67620 A24 1.66437 -0.00172 0.00000 0.00520 0.00619 1.67056 A25 2.04079 -0.00171 0.00000 0.01255 0.01286 2.05365 A26 2.04564 0.00132 0.00000 -0.00332 -0.00305 2.04260 A27 2.01182 0.00011 0.00000 -0.00134 -0.00153 2.01029 A28 2.26642 -0.00573 0.00000 -0.00516 -0.00740 2.25902 A29 2.06091 0.00284 0.00000 -0.00143 -0.00037 2.06054 A30 1.95580 0.00288 0.00000 0.00674 0.00781 1.96361 D1 0.22300 0.00178 0.00000 -0.12800 -0.12830 0.09469 D2 -1.67717 0.00089 0.00000 -0.13515 -0.13484 -1.81201 D3 2.10881 0.00128 0.00000 -0.12841 -0.12889 1.97992 D4 -2.92970 0.00156 0.00000 -0.13622 -0.13657 -3.06627 D5 1.45331 0.00067 0.00000 -0.14337 -0.14310 1.31021 D6 -1.04389 0.00106 0.00000 -0.13663 -0.13715 -1.18104 D7 -0.00939 0.00122 0.00000 0.01126 0.01092 0.00153 D8 -3.13936 0.00145 0.00000 -0.00631 -0.00662 3.13720 D9 -3.13932 0.00145 0.00000 0.01990 0.01961 -3.11971 D10 0.01390 0.00169 0.00000 0.00232 0.00206 0.01596 D11 -0.85548 0.00212 0.00000 0.10521 0.10522 -0.75027 D12 -2.96359 0.00153 0.00000 0.09878 0.09872 -2.86487 D13 1.29828 0.00187 0.00000 0.10219 0.10205 1.40033 D14 1.27295 0.00108 0.00000 0.10353 0.10350 1.37645 D15 -0.83515 0.00049 0.00000 0.09710 0.09700 -0.73815 D16 -2.85647 0.00083 0.00000 0.10051 0.10033 -2.75614 D17 -2.98242 0.00103 0.00000 0.10127 0.10132 -2.88110 D18 1.19266 0.00044 0.00000 0.09484 0.09483 1.28749 D19 -0.82866 0.00078 0.00000 0.09825 0.09816 -0.73050 D20 0.95968 0.00670 0.00000 -0.00195 -0.00302 0.95666 D21 2.73216 0.00381 0.00000 -0.00897 -0.00962 2.72253 D22 -0.96101 0.00298 0.00000 -0.00785 -0.00823 -0.96925 D23 2.73218 0.00381 0.00000 0.00076 0.00008 2.73226 D24 -1.77853 0.00093 0.00000 -0.00627 -0.00652 -1.78505 D25 0.81148 0.00010 0.00000 -0.00514 -0.00513 0.80635 D26 -0.96106 0.00298 0.00000 -0.00728 -0.00765 -0.96871 D27 0.81141 0.00010 0.00000 -0.01431 -0.01425 0.79717 D28 -2.88176 -0.00074 0.00000 -0.01319 -0.01286 -2.89461 D29 -0.85556 0.00211 0.00000 -0.09602 -0.09585 -0.95141 D30 1.27285 0.00108 0.00000 -0.08867 -0.08861 1.18424 D31 -2.98250 0.00102 0.00000 -0.08953 -0.08940 -3.07190 D32 -2.96365 0.00153 0.00000 -0.09253 -0.09252 -3.05616 D33 -0.83524 0.00049 0.00000 -0.08518 -0.08528 -0.92051 D34 1.19260 0.00044 0.00000 -0.08604 -0.08607 1.10653 D35 1.29819 0.00187 0.00000 -0.09164 -0.09170 1.20649 D36 -2.85658 0.00083 0.00000 -0.08429 -0.08446 -2.94104 D37 -0.82874 0.00078 0.00000 -0.08515 -0.08526 -0.91400 D38 0.22316 0.00178 0.00000 0.11166 0.11118 0.33434 D39 -2.92950 0.00156 0.00000 0.12835 0.12791 -2.80159 D40 -1.67694 0.00088 0.00000 0.11763 0.11787 -1.55907 D41 1.45359 0.00067 0.00000 0.13432 0.13460 1.58818 D42 2.10903 0.00128 0.00000 0.10602 0.10555 2.21458 D43 -1.04363 0.00106 0.00000 0.12271 0.12228 -0.92135 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.245113 0.001800 NO RMS Displacement 0.071738 0.001200 NO Predicted change in Energy=-4.880671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657881 1.422637 -0.103838 2 6 0 -1.598278 0.313303 -0.112872 3 6 0 -0.605186 -1.595180 0.346978 4 6 0 0.618079 -1.563258 -0.408714 5 6 0 1.583012 0.308763 0.227243 6 6 0 0.673020 1.425282 0.038798 7 1 0 -1.162990 2.390249 -0.258218 8 1 0 -1.984847 0.016030 -1.075213 9 1 0 -1.436814 -2.175811 -0.022018 10 1 0 1.449387 -2.166705 -0.077782 11 1 0 1.786347 -0.006111 1.237919 12 1 0 1.195171 2.394506 0.010234 13 1 0 2.416792 0.236074 -0.452412 14 1 0 0.572353 -1.403488 -1.474287 15 1 0 -0.548872 -1.522331 1.421579 16 1 0 -2.300107 0.250877 0.702811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454321 0.000000 3 C 3.051759 2.200000 0.000000 4 C 3.261379 2.919117 1.438217 0.000000 5 C 2.524269 3.199422 2.903024 2.200000 0.000000 6 C 1.338525 2.533435 3.294234 3.022360 1.452657 7 H 1.102379 2.127041 4.069527 4.338787 3.479768 8 H 2.164012 1.078846 2.553838 3.116664 3.809422 9 H 3.682697 2.496000 1.079303 2.178839 3.918493 10 H 4.162287 3.929368 2.174473 1.079230 2.497766 11 H 3.133032 3.658189 3.006384 2.549698 1.077942 12 H 2.095553 3.485673 4.390020 4.021499 2.132566 13 H 3.314069 4.030141 3.622826 2.544578 1.078148 14 H 3.373217 3.084228 2.177235 1.078454 2.616952 15 H 3.318376 2.612536 1.078539 2.171042 3.053567 16 H 2.172697 1.077868 2.531264 3.611424 3.912560 6 7 8 9 10 6 C 0.000000 7 H 2.095307 0.000000 8 H 3.208000 2.641939 0.000000 9 H 4.174083 4.580357 2.492734 0.000000 10 H 3.676779 5.255749 4.189649 2.886754 0.000000 11 H 2.174000 4.084062 4.424135 4.084581 2.552014 12 H 1.101296 2.373396 4.116777 5.274105 4.569138 13 H 2.167082 4.182466 4.450924 4.566477 2.617168 14 H 3.209595 4.345421 2.951875 2.596598 1.817116 15 H 3.477575 4.301993 3.265356 1.816439 2.579988 16 H 3.264908 2.606439 1.820964 2.675717 4.529098 11 12 13 14 15 11 H 0.000000 12 H 2.760374 0.000000 13 H 1.820257 2.522941 0.000000 14 H 3.283672 4.125102 2.671020 0.000000 15 H 2.790322 4.513889 3.924155 3.107621 0.000000 16 H 4.129345 4.158338 4.856325 3.965817 2.593784 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 1.420589 0.671898 -0.082238 2 6 0 0.304314 1.604053 -0.074041 3 6 0 -1.598325 0.586730 0.356096 4 6 0 -1.554616 -0.618787 -0.427028 5 6 0 0.322288 -1.584088 0.193798 6 6 0 1.432652 -0.661843 0.030178 7 1 0 2.384947 1.187504 -0.221538 8 1 0 0.007568 2.010177 -1.028459 9 1 0 -2.183832 1.422220 0.003915 10 1 0 -2.153014 -1.461824 -0.117275 11 1 0 0.005371 -1.812641 1.198430 12 1 0 2.405836 -1.176050 -0.006636 13 1 0 0.258219 -2.402730 -0.504861 14 1 0 -1.391429 -0.547696 -1.490691 15 1 0 -1.528855 0.506562 1.429406 16 1 0 0.233776 2.286696 0.757117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2664160 3.4074078 2.0821624 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 140.1742889063 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000093 0.003337 -0.003984 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169998012418 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0082 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 -0.001088592 0.000813659 0.000023368 2 6 0.034390999 -0.066388431 0.016693405 3 6 -0.034021942 0.066108786 -0.015808913 4 6 0.033209609 0.064441154 0.021321649 5 6 -0.033020835 -0.064741430 -0.021806539 6 6 0.000702138 0.000091278 0.000055489 7 1 0.000133714 -0.000390493 -0.000544817 8 1 -0.000531123 0.000355699 -0.000029659 9 1 0.000040496 0.000080926 -0.000394728 10 1 0.000331973 -0.000027949 0.000064121 11 1 -0.000742435 -0.000294681 -0.000018773 12 1 0.000040145 -0.000356160 -0.000614447 13 1 0.000377949 0.000262889 0.000471978 14 1 -0.000135518 0.000221710 0.000396347 15 1 -0.000337533 0.000097754 -0.000059629 16 1 0.000650958 -0.000274710 0.000251150 ------------------------------------------------------------------- Cartesian Forces: Max 0.066388431 RMS 0.021946966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073844554 RMS 0.011227788 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 13 14 12 15 ITU= 0 -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00272 0.00093 0.01152 0.01771 0.02010 Eigenvalues --- 0.02571 0.03901 0.04416 0.04536 0.05341 Eigenvalues --- 0.05373 0.05507 0.06108 0.06215 0.08008 Eigenvalues --- 0.08135 0.08526 0.08955 0.09089 0.10780 Eigenvalues --- 0.11259 0.15891 0.15991 0.16934 0.19166 Eigenvalues --- 0.21999 0.31120 0.31937 0.32546 0.32625 Eigenvalues --- 0.32822 0.32910 0.32914 0.33161 0.34559 Eigenvalues --- 0.34979 0.42725 0.44017 0.56490 0.63880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.47181347D-03 EMin=-2.72477058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08349023 RMS(Int)= 0.00340952 Iteration 2 RMS(Cart)= 0.00434936 RMS(Int)= 0.00093084 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00093082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093082 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74827 -0.00241 0.00000 0.00082 0.00073 2.74900 R2 2.52945 -0.00329 0.00000 0.00225 0.00218 2.53162 R3 2.08320 -0.00033 0.00000 -0.00107 -0.00107 2.08212 R4 4.15740 -0.07384 0.00000 0.00000 0.00000 4.15740 R5 2.03872 0.00012 0.00000 0.00201 0.00201 2.04073 R6 2.03688 -0.00022 0.00000 -0.00183 -0.00183 2.03504 R7 2.71784 0.00101 0.00000 -0.00183 -0.00151 2.71632 R8 2.03959 0.00006 0.00000 0.00018 0.00018 2.03977 R9 2.03814 -0.00007 0.00000 0.00048 0.00048 2.03863 R10 4.15740 -0.07330 0.00000 0.00000 0.00000 4.15740 R11 2.03945 0.00029 0.00000 0.00155 0.00155 2.04099 R12 2.03798 -0.00035 0.00000 -0.00164 -0.00164 2.03634 R13 2.74512 -0.00269 0.00000 -0.00291 -0.00291 2.74221 R14 2.03701 -0.00007 0.00000 -0.00132 -0.00132 2.03570 R15 2.03741 -0.00002 0.00000 0.00003 0.00003 2.03743 R16 2.08115 -0.00028 0.00000 -0.00301 -0.00301 2.07813 A1 2.27196 -0.00581 0.00000 -0.00095 -0.00415 2.26781 A2 1.95237 0.00283 0.00000 -0.00295 -0.00143 1.95094 A3 2.05870 0.00297 0.00000 0.00359 0.00512 2.06382 A4 1.94822 0.00157 0.00000 0.01283 0.00944 1.95765 A5 2.03467 -0.00211 0.00000 -0.01473 -0.01424 2.02044 A6 2.04937 0.00162 0.00000 0.00937 0.00986 2.05923 A7 1.68018 0.00101 0.00000 0.00476 0.00598 1.68615 A8 1.65640 -0.00210 0.00000 -0.01148 -0.01033 1.64607 A9 2.01060 0.00017 0.00000 0.00147 0.00123 2.01183 A10 1.82850 0.00446 0.00000 0.01210 0.01044 1.83894 A11 1.61822 -0.00500 0.00000 -0.00242 -0.00124 1.61698 A12 1.74491 0.00132 0.00000 -0.00872 -0.00862 1.73629 A13 2.08021 0.00136 0.00000 0.00592 0.00605 2.08626 A14 2.06873 -0.00240 0.00000 -0.00761 -0.00733 2.06140 A15 2.00116 0.00055 0.00000 0.00116 0.00098 2.00214 A16 1.81321 0.00342 0.00000 -0.01257 -0.01452 1.79870 A17 2.07331 0.00106 0.00000 -0.00642 -0.00636 2.06695 A18 2.07875 -0.00190 0.00000 0.00929 0.00963 2.08838 A19 1.62011 -0.00461 0.00000 0.00024 0.00151 1.62162 A20 1.74991 0.00175 0.00000 0.00128 0.00153 1.75144 A21 2.00256 0.00047 0.00000 0.00297 0.00276 2.00531 A22 1.91959 0.00134 0.00000 -0.01869 -0.02202 1.89757 A23 1.67620 0.00047 0.00000 -0.00766 -0.00681 1.66939 A24 1.67056 -0.00142 0.00000 0.01267 0.01422 1.68478 A25 2.05365 -0.00153 0.00000 0.01246 0.01283 2.06649 A26 2.04260 0.00112 0.00000 -0.00462 -0.00417 2.03842 A27 2.01029 0.00015 0.00000 0.00094 0.00068 2.01097 A28 2.25902 -0.00581 0.00000 -0.01187 -0.01495 2.24407 A29 2.06054 0.00304 0.00000 0.00454 0.00604 2.06657 A30 1.96361 0.00277 0.00000 0.00726 0.00877 1.97238 D1 0.09469 0.00173 0.00000 -0.13878 -0.13870 -0.04401 D2 -1.81201 0.00065 0.00000 -0.14461 -0.14398 -1.95600 D3 1.97992 0.00107 0.00000 -0.13921 -0.13958 1.84034 D4 -3.06627 0.00130 0.00000 -0.15827 -0.15840 3.05851 D5 1.31021 0.00023 0.00000 -0.16411 -0.16369 1.14652 D6 -1.18104 0.00065 0.00000 -0.15870 -0.15929 -1.34033 D7 0.00153 0.00109 0.00000 -0.00552 -0.00582 -0.00429 D8 3.13720 0.00121 0.00000 -0.02005 -0.02058 3.11662 D9 -3.11971 0.00155 0.00000 0.01502 0.01502 -3.10469 D10 0.01596 0.00166 0.00000 0.00050 0.00026 0.01622 D11 -0.75027 0.00267 0.00000 0.12163 0.12181 -0.62846 D12 -2.86487 0.00195 0.00000 0.11359 0.11354 -2.75132 D13 1.40033 0.00230 0.00000 0.11412 0.11396 1.51430 D14 1.37645 0.00140 0.00000 0.11221 0.11236 1.48881 D15 -0.73815 0.00068 0.00000 0.10417 0.10409 -0.63406 D16 -2.75614 0.00103 0.00000 0.10470 0.10451 -2.65162 D17 -2.88110 0.00138 0.00000 0.11253 0.11277 -2.76833 D18 1.28749 0.00066 0.00000 0.10449 0.10450 1.39199 D19 -0.73050 0.00101 0.00000 0.10502 0.10492 -0.62557 D20 0.95666 0.00656 0.00000 -0.01051 -0.01193 0.94473 D21 2.72253 0.00352 0.00000 -0.02020 -0.02108 2.70145 D22 -0.96925 0.00295 0.00000 -0.00785 -0.00829 -0.97754 D23 2.73226 0.00384 0.00000 -0.00359 -0.00445 2.72781 D24 -1.78505 0.00079 0.00000 -0.01327 -0.01361 -1.79866 D25 0.80635 0.00022 0.00000 -0.00093 -0.00081 0.80554 D26 -0.96871 0.00307 0.00000 -0.00426 -0.00476 -0.97347 D27 0.79717 0.00002 0.00000 -0.01394 -0.01391 0.78325 D28 -2.89461 -0.00054 0.00000 -0.00160 -0.00112 -2.89574 D29 -0.95141 0.00166 0.00000 -0.10944 -0.10930 -1.06071 D30 1.18424 0.00065 0.00000 -0.10592 -0.10586 1.07838 D31 -3.07190 0.00064 0.00000 -0.10410 -0.10395 3.10733 D32 -3.05616 0.00130 0.00000 -0.10021 -0.10022 3.12680 D33 -0.92051 0.00029 0.00000 -0.09669 -0.09679 -1.01730 D34 1.10653 0.00029 0.00000 -0.09487 -0.09488 1.01165 D35 1.20649 0.00161 0.00000 -0.10349 -0.10362 1.10288 D36 -2.94104 0.00060 0.00000 -0.09997 -0.10018 -3.04123 D37 -0.91400 0.00059 0.00000 -0.09815 -0.09827 -1.01227 D38 0.33434 0.00184 0.00000 0.14002 0.13910 0.47345 D39 -2.80159 0.00173 0.00000 0.15389 0.15321 -2.64838 D40 -1.55907 0.00120 0.00000 0.15531 0.15555 -1.40352 D41 1.58818 0.00108 0.00000 0.16918 0.16965 1.75784 D42 2.21458 0.00155 0.00000 0.14113 0.14032 2.35491 D43 -0.92135 0.00144 0.00000 0.15500 0.15443 -0.76692 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.289985 0.001800 NO RMS Displacement 0.083698 0.001200 NO Predicted change in Energy=-1.757040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652076 1.420058 -0.138543 2 6 0 -1.598141 0.319128 -0.043234 3 6 0 -0.596472 -1.608054 0.306950 4 6 0 0.627758 -1.542852 -0.443500 5 6 0 1.562677 0.308434 0.290439 6 6 0 0.680548 1.423101 -0.001283 7 1 0 -1.151835 2.367334 -0.397188 8 1 0 -2.087198 0.039426 -0.964533 9 1 0 -1.431063 -2.169799 -0.084202 10 1 0 1.459220 -2.154208 -0.125039 11 1 0 1.655294 -0.017702 1.312941 12 1 0 1.218266 2.372734 -0.136926 13 1 0 2.462358 0.233479 -0.298959 14 1 0 0.594724 -1.337098 -1.500743 15 1 0 -0.534567 -1.583104 1.383679 16 1 0 -2.210304 0.253961 0.840349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454706 0.000000 3 C 3.061212 2.200000 0.000000 4 C 3.241884 2.929473 1.437417 0.000000 5 C 2.514929 3.178399 2.887061 2.200000 0.000000 6 C 1.339678 2.532379 3.303587 2.999204 1.451115 7 H 1.101811 2.125940 4.075285 4.296354 3.475698 8 H 2.155917 1.079908 2.559906 3.185289 3.868967 9 H 3.673806 2.494865 1.079397 2.181949 3.904416 10 H 4.151281 3.933388 2.170431 1.080047 2.499586 11 H 3.081870 3.540834 2.934568 2.543030 1.077244 12 H 2.098993 3.486864 4.397382 3.971713 2.136023 13 H 3.336676 4.069445 3.621438 2.557734 1.078162 14 H 3.318435 3.110639 2.181770 1.077584 2.617831 15 H 3.368969 2.604948 1.078795 2.165918 3.028452 16 H 2.178551 1.076897 2.521124 3.596026 3.813234 6 7 8 9 10 6 C 0.000000 7 H 2.099034 0.000000 8 H 3.240806 2.572147 0.000000 9 H 4.168298 4.556479 2.467017 0.000000 10 H 3.663166 5.228386 4.253688 2.890613 0.000000 11 H 2.180190 4.061147 4.381370 4.013618 2.582807 12 H 1.099701 2.384353 4.129812 5.258928 4.533366 13 H 2.163021 4.198259 4.602076 4.580457 2.595686 14 H 3.142363 4.241594 3.061870 2.608408 1.818676 15 H 3.525888 4.377038 3.249209 1.817302 2.564679 16 H 3.229901 2.667995 1.821751 2.708620 4.494069 11 12 13 14 15 11 H 0.000000 12 H 2.829716 0.000000 13 H 1.820073 2.480006 0.000000 14 H 3.283661 4.001456 2.720120 0.000000 15 H 2.692764 4.586209 3.887519 3.107363 0.000000 16 H 3.903843 4.147210 4.809596 3.985017 2.545213 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 1.418106 0.666821 -0.112033 2 6 0 0.310041 1.603369 -0.006007 3 6 0 -1.612656 0.581983 0.310233 4 6 0 -1.533679 -0.626632 -0.463833 5 6 0 0.318708 -1.563454 0.264884 6 6 0 1.429335 -0.668217 -0.001185 7 1 0 2.363743 1.177987 -0.353827 8 1 0 0.033566 2.108734 -0.919445 9 1 0 -2.177322 1.420376 -0.068382 10 1 0 -2.141559 -1.468355 -0.166365 11 1 0 -0.014075 -1.678558 1.282952 12 1 0 2.383588 -1.196725 -0.140545 13 1 0 0.254153 -2.451735 -0.342754 14 1 0 -1.320614 -0.571220 -1.518689 15 1 0 -1.594968 0.498872 1.385676 16 1 0 0.234358 2.197407 0.889034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2787286 3.4100811 2.0957986 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 140.2852561348 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001189 0.003660 -0.000115 Ang= 0.44 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) = 0.168220150545 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0081 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 -0.002956883 -0.000574014 -0.000263253 2 6 0.034553187 -0.063637020 0.012427900 3 6 -0.032354161 0.065046110 -0.012957766 4 6 0.030622684 0.061447995 0.025134939 5 6 -0.031371947 -0.060221501 -0.024433499 6 6 0.002176551 -0.001588876 0.001163596 7 1 0.000532118 -0.000374724 -0.001240287 8 1 -0.001337925 0.000426990 0.000494892 9 1 0.000123035 0.000745491 -0.000665947 10 1 0.000591921 0.000673435 -0.000224771 11 1 -0.001331683 -0.000654505 -0.000201096 12 1 -0.000133461 -0.000231960 -0.001281159 13 1 0.000788667 0.000085442 0.000948332 14 1 -0.000567901 0.000002406 0.000220228 15 1 -0.000686169 -0.000430786 0.000164824 16 1 0.001351966 -0.000714482 0.000713068 ------------------------------------------------------------------- Cartesian Forces: Max 0.065046110 RMS 0.021129621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072222917 RMS 0.010935594 Search for a local minimum. Step number 16 out of a maximum of 99 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 DE= -1.78D-03 DEPred=-1.76D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-01 DXNew= 4.6728D-01 2.0847D+00 Trust test= 1.01D+00 RLast= 6.95D-01 DXMaxT set to 4.67D-01 ITU= 1 0 -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00296 0.00091 0.01146 0.01775 0.02013 Eigenvalues --- 0.02570 0.03897 0.04413 0.04597 0.05302 Eigenvalues --- 0.05414 0.05515 0.06124 0.06216 0.07959 Eigenvalues --- 0.08137 0.08477 0.08930 0.09092 0.10710 Eigenvalues --- 0.11276 0.15797 0.15982 0.16771 0.19239 Eigenvalues --- 0.21950 0.31098 0.31940 0.32547 0.32626 Eigenvalues --- 0.32823 0.32912 0.32915 0.33163 0.34567 Eigenvalues --- 0.34979 0.42655 0.43819 0.56306 0.63886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-5.34247013D-03 EMin=-2.95749756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11194919 RMS(Int)= 0.01153706 Iteration 2 RMS(Cart)= 0.01273507 RMS(Int)= 0.00188722 Iteration 3 RMS(Cart)= 0.00012403 RMS(Int)= 0.00188341 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00188341 Iteration 1 RMS(Cart)= 0.00005460 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74900 -0.00361 0.00000 -0.01101 -0.01161 2.73739 R2 2.53162 -0.00242 0.00000 0.00788 0.00773 2.53936 R3 2.08212 -0.00027 0.00000 0.00068 0.00068 2.08280 R4 4.15740 -0.07222 0.00000 0.00000 0.00000 4.15740 R5 2.04073 0.00007 0.00000 0.00236 0.00236 2.04309 R6 2.03504 -0.00014 0.00000 -0.00042 -0.00042 2.03462 R7 2.71632 -0.00004 0.00000 -0.00950 -0.00890 2.70742 R8 2.03977 -0.00024 0.00000 -0.00314 -0.00314 2.03662 R9 2.03863 0.00012 0.00000 0.00401 0.00401 2.04264 R10 4.15740 -0.07099 0.00000 0.00000 0.00000 4.15740 R11 2.04099 0.00001 0.00000 -0.00040 -0.00040 2.04059 R12 2.03634 -0.00020 0.00000 0.00009 0.00009 2.03643 R13 2.74221 -0.00429 0.00000 -0.01563 -0.01520 2.72701 R14 2.03570 -0.00011 0.00000 -0.00264 -0.00264 2.03306 R15 2.03743 0.00013 0.00000 0.00350 0.00350 2.04093 R16 2.07813 -0.00011 0.00000 -0.00133 -0.00133 2.07680 A1 2.26781 -0.00508 0.00000 -0.00446 -0.01120 2.25661 A2 1.95094 0.00286 0.00000 0.00574 0.00902 1.95996 A3 2.06382 0.00219 0.00000 -0.00187 0.00142 2.06524 A4 1.95765 0.00103 0.00000 0.00230 -0.00554 1.95211 A5 2.02044 -0.00204 0.00000 -0.01136 -0.01008 2.01036 A6 2.05923 0.00199 0.00000 0.02122 0.02203 2.08126 A7 1.68615 0.00124 0.00000 0.01071 0.01370 1.69986 A8 1.64607 -0.00225 0.00000 -0.02876 -0.02613 1.61994 A9 2.01183 0.00005 0.00000 -0.00006 -0.00059 2.01124 A10 1.83894 0.00481 0.00000 0.02402 0.01991 1.85885 A11 1.61698 -0.00527 0.00000 -0.02193 -0.01929 1.59769 A12 1.73629 0.00120 0.00000 -0.00617 -0.00566 1.73062 A13 2.08626 0.00169 0.00000 0.02024 0.02056 2.10682 A14 2.06140 -0.00265 0.00000 -0.01501 -0.01423 2.04718 A15 2.00214 0.00050 0.00000 -0.00350 -0.00402 1.99812 A16 1.79870 0.00305 0.00000 -0.01200 -0.01528 1.78342 A17 2.06695 0.00112 0.00000 0.00253 0.00254 2.06949 A18 2.08838 -0.00177 0.00000 0.00847 0.00897 2.09735 A19 1.62162 -0.00462 0.00000 -0.01886 -0.01637 1.60525 A20 1.75144 0.00194 0.00000 0.01098 0.01119 1.76263 A21 2.00531 0.00039 0.00000 -0.00115 -0.00149 2.00383 A22 1.89757 0.00055 0.00000 -0.03652 -0.04190 1.85567 A23 1.66939 0.00031 0.00000 -0.01459 -0.01304 1.65635 A24 1.68478 -0.00099 0.00000 0.01167 0.01438 1.69916 A25 2.06649 -0.00109 0.00000 0.02591 0.02600 2.09249 A26 2.03842 0.00113 0.00000 -0.00065 -0.00006 2.03836 A27 2.01097 0.00001 0.00000 -0.00139 -0.00197 2.00900 A28 2.24407 -0.00538 0.00000 -0.01720 -0.02299 2.22108 A29 2.06657 0.00249 0.00000 -0.00116 0.00143 2.06801 A30 1.97238 0.00290 0.00000 0.01779 0.02045 1.99283 D1 -0.04401 0.00151 0.00000 -0.21732 -0.21633 -0.26033 D2 -1.95600 0.00049 0.00000 -0.22551 -0.22393 -2.17993 D3 1.84034 0.00053 0.00000 -0.23986 -0.24068 1.59966 D4 3.05851 0.00090 0.00000 -0.23580 -0.23545 2.82306 D5 1.14652 -0.00011 0.00000 -0.24399 -0.24305 0.90347 D6 -1.34033 -0.00008 0.00000 -0.25833 -0.25981 -1.60013 D7 -0.00429 0.00107 0.00000 0.02025 0.01984 0.01555 D8 3.11662 0.00086 0.00000 -0.01612 -0.01701 3.09961 D9 -3.10469 0.00171 0.00000 0.03960 0.03982 -3.06487 D10 0.01622 0.00150 0.00000 0.00323 0.00297 0.01919 D11 -0.62846 0.00328 0.00000 0.19484 0.19491 -0.43355 D12 -2.75132 0.00226 0.00000 0.17569 0.17555 -2.57577 D13 1.51430 0.00269 0.00000 0.18462 0.18416 1.69846 D14 1.48881 0.00201 0.00000 0.18856 0.18870 1.67751 D15 -0.63406 0.00099 0.00000 0.16942 0.16934 -0.46472 D16 -2.65162 0.00142 0.00000 0.17835 0.17795 -2.47367 D17 -2.76833 0.00186 0.00000 0.18524 0.18551 -2.58282 D18 1.39199 0.00084 0.00000 0.16610 0.16615 1.55814 D19 -0.62557 0.00127 0.00000 0.17503 0.17476 -0.45082 D20 0.94473 0.00638 0.00000 -0.03717 -0.04005 0.90468 D21 2.70145 0.00309 0.00000 -0.06582 -0.06762 2.63383 D22 -0.97754 0.00268 0.00000 -0.04632 -0.04732 -1.02486 D23 2.72781 0.00372 0.00000 -0.04037 -0.04216 2.68565 D24 -1.79866 0.00043 0.00000 -0.06902 -0.06972 -1.86838 D25 0.80554 0.00002 0.00000 -0.04952 -0.04943 0.75611 D26 -0.97347 0.00298 0.00000 -0.03831 -0.03923 -1.01269 D27 0.78325 -0.00031 0.00000 -0.06696 -0.06679 0.71646 D28 -2.89574 -0.00072 0.00000 -0.04746 -0.04649 -2.94223 D29 -1.06071 0.00121 0.00000 -0.12354 -0.12305 -1.18375 D30 1.07838 0.00033 0.00000 -0.11382 -0.11340 0.96498 D31 3.10733 0.00024 0.00000 -0.11587 -0.11543 2.99190 D32 3.12680 0.00082 0.00000 -0.11826 -0.11833 3.00847 D33 -1.01730 -0.00005 0.00000 -0.10854 -0.10868 -1.12599 D34 1.01165 -0.00015 0.00000 -0.11059 -0.11072 0.90093 D35 1.10288 0.00120 0.00000 -0.11438 -0.11459 0.98828 D36 -3.04123 0.00032 0.00000 -0.10466 -0.10494 3.13701 D37 -1.01227 0.00023 0.00000 -0.10671 -0.10698 -1.11925 D38 0.47345 0.00162 0.00000 0.16727 0.16519 0.63864 D39 -2.64838 0.00182 0.00000 0.20219 0.20086 -2.44752 D40 -1.40352 0.00144 0.00000 0.19653 0.19691 -1.20661 D41 1.75784 0.00163 0.00000 0.23144 0.23257 1.99041 D42 2.35491 0.00134 0.00000 0.15800 0.15638 2.51128 D43 -0.76692 0.00153 0.00000 0.19291 0.19204 -0.57488 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.388671 0.001800 NO RMS Displacement 0.119091 0.001200 NO Predicted change in Energy=-4.975542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647089 1.404433 -0.191318 2 6 0 -1.591229 0.333857 0.055269 3 6 0 -0.588591 -1.615692 0.239590 4 6 0 0.644768 -1.508871 -0.481565 5 6 0 1.527276 0.314985 0.375599 6 6 0 0.689256 1.409859 -0.050348 7 1 0 -1.133731 2.305661 -0.598445 8 1 0 -2.230759 0.083042 -0.779588 9 1 0 -1.435520 -2.124647 -0.190742 10 1 0 1.483396 -2.109561 -0.162319 11 1 0 1.481804 -0.030488 1.393452 12 1 0 1.242054 2.317956 -0.328851 13 1 0 2.496741 0.233022 -0.093283 14 1 0 0.639199 -1.261120 -1.530314 15 1 0 -0.529010 -1.677300 1.317105 16 1 0 -2.049378 0.249700 1.025965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448564 0.000000 3 C 3.051271 2.200000 0.000000 4 C 3.200074 2.946781 1.432707 0.000000 5 C 2.497229 3.134970 2.867561 2.200000 0.000000 6 C 1.343771 2.523796 3.297107 2.950747 1.443071 7 H 1.102173 2.127124 4.046787 4.210389 3.463020 8 H 2.144795 1.081155 2.573157 3.300252 3.938411 9 H 3.616079 2.475684 1.077734 2.188917 3.879524 10 H 4.109496 3.933314 2.167618 1.079835 2.483889 11 H 3.017064 3.371499 2.851457 2.530205 1.075847 12 H 2.102926 3.480184 4.375839 3.876167 2.142310 13 H 3.356409 4.091911 3.612177 2.571917 1.080015 14 H 3.248479 3.167465 2.183060 1.077630 2.627792 15 H 3.433127 2.601018 1.080918 2.154376 3.013959 16 H 2.186686 1.076677 2.496392 3.552976 3.635889 6 7 8 9 10 6 C 0.000000 7 H 2.103843 0.000000 8 H 3.289183 2.485220 0.000000 9 H 4.126392 4.459251 2.419304 0.000000 10 H 3.609641 5.151092 4.357004 2.919094 0.000000 11 H 2.187987 4.033146 4.303268 3.925042 2.596723 12 H 1.098995 2.391064 4.154327 5.188949 4.437216 13 H 2.157264 4.210861 4.779411 4.585933 2.553298 14 H 3.054003 4.090671 3.256842 2.616217 1.817673 15 H 3.589520 4.460830 3.223489 1.815346 2.534822 16 H 3.162994 2.775624 1.822278 2.737649 4.411193 11 12 13 14 15 11 H 0.000000 12 H 2.922156 0.000000 13 H 1.819318 2.444725 0.000000 14 H 3.282202 3.823183 2.783520 0.000000 15 H 2.600230 4.669894 3.846258 3.105755 0.000000 16 H 3.561291 4.116640 4.681900 4.005694 2.471763 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 1.403964 0.657691 -0.160229 2 6 0 0.327925 1.594751 0.089564 3 6 0 -1.620418 0.583722 0.237138 4 6 0 -1.502097 -0.637854 -0.502052 5 6 0 0.315144 -1.528438 0.360789 6 6 0 1.411959 -0.680680 -0.040156 7 1 0 2.308018 1.153262 -0.549948 8 1 0 0.084130 2.246579 -0.737829 9 1 0 -2.127310 1.435828 -0.185336 10 1 0 -2.103614 -1.483119 -0.202472 11 1 0 -0.041369 -1.499943 1.375448 12 1 0 2.324677 -1.226416 -0.317480 13 1 0 0.241178 -2.490658 -0.124074 14 1 0 -1.243126 -0.615111 -1.547855 15 1 0 -1.693402 0.507060 1.312862 16 1 0 0.231958 2.037365 1.066353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2910848 3.4394560 2.1335663 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 140.6169892062 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002399 0.004417 0.001237 Ang= 0.59 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) = 0.163052387740 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0078 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 -0.008012060 -0.001417443 0.000078743 2 6 0.032134802 -0.054853613 0.006209726 3 6 -0.024837543 0.058247208 -0.007839081 4 6 0.022250766 0.052902471 0.027488541 5 6 -0.026336650 -0.049785740 -0.026760676 6 6 0.006191788 -0.002974602 0.002902396 7 1 0.001252451 -0.001375232 -0.002294483 8 1 -0.002272962 0.000503451 0.001496973 9 1 -0.000154154 0.001792288 -0.001864037 10 1 0.001182538 0.001587074 0.000274659 11 1 -0.002327660 -0.001309697 -0.000462779 12 1 -0.000257676 -0.001113021 -0.002100146 13 1 0.000592823 0.000219998 0.002036085 14 1 -0.000850348 -0.000035341 0.000205076 15 1 -0.001488210 -0.000884634 -0.000050940 16 1 0.002932095 -0.001503167 0.000679944 ------------------------------------------------------------------- Cartesian Forces: Max 0.058247208 RMS 0.018411149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064868224 RMS 0.009822343 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -5.17D-03 DEPred=-4.98D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 7.8586D-01 3.0016D+00 Trust test= 1.04D+00 RLast= 1.00D+00 DXMaxT set to 7.86D-01 ITU= 1 1 0 -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00336 0.00101 0.01151 0.01780 0.02008 Eigenvalues --- 0.02566 0.03875 0.04450 0.04672 0.05280 Eigenvalues --- 0.05417 0.05672 0.06126 0.06241 0.07893 Eigenvalues --- 0.08095 0.08451 0.08814 0.09061 0.10496 Eigenvalues --- 0.11262 0.15806 0.15960 0.16633 0.19409 Eigenvalues --- 0.21829 0.31104 0.31899 0.32546 0.32627 Eigenvalues --- 0.32824 0.32898 0.32917 0.33164 0.34573 Eigenvalues --- 0.34979 0.42478 0.43721 0.55829 0.63720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.88983176D-03 EMin=-3.35561202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11103055 RMS(Int)= 0.01238889 Iteration 2 RMS(Cart)= 0.01288688 RMS(Int)= 0.00183326 Iteration 3 RMS(Cart)= 0.00015462 RMS(Int)= 0.00182644 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00182644 Iteration 1 RMS(Cart)= 0.00008118 RMS(Int)= 0.00001827 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00001909 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73739 -0.00535 0.00000 -0.02598 -0.02674 2.71065 R2 2.53936 0.00063 0.00000 0.01873 0.01854 2.55789 R3 2.08280 -0.00083 0.00000 -0.00345 -0.00345 2.07936 R4 4.15740 -0.06487 0.00000 0.00000 0.00000 4.15740 R5 2.04309 0.00007 0.00000 0.00335 0.00335 2.04643 R6 2.03462 -0.00052 0.00000 -0.00231 -0.00231 2.03231 R7 2.70742 -0.00344 0.00000 -0.02550 -0.02498 2.68245 R8 2.03662 0.00002 0.00000 -0.00213 -0.00213 2.03449 R9 2.04264 -0.00008 0.00000 0.00501 0.00501 2.04765 R10 4.15740 -0.06306 0.00000 0.00000 0.00000 4.15740 R11 2.04059 0.00012 0.00000 0.00021 0.00021 2.04080 R12 2.03643 -0.00020 0.00000 0.00166 0.00166 2.03809 R13 2.72701 -0.00672 0.00000 -0.03047 -0.02993 2.69708 R14 2.03306 0.00008 0.00000 -0.00064 -0.00064 2.03241 R15 2.04093 -0.00037 0.00000 0.00143 0.00143 2.04236 R16 2.07680 -0.00052 0.00000 -0.00410 -0.00410 2.07269 A1 2.25661 -0.00433 0.00000 -0.01714 -0.02365 2.23295 A2 1.95996 0.00279 0.00000 0.01791 0.02091 1.98087 A3 2.06524 0.00148 0.00000 -0.00237 0.00058 2.06582 A4 1.95211 0.00041 0.00000 -0.01334 -0.02080 1.93132 A5 2.01036 -0.00189 0.00000 -0.00578 -0.00474 2.00563 A6 2.08126 0.00244 0.00000 0.03323 0.03328 2.11454 A7 1.69986 0.00132 0.00000 0.01115 0.01451 1.71437 A8 1.61994 -0.00246 0.00000 -0.04194 -0.03942 1.58052 A9 2.01124 -0.00007 0.00000 -0.00014 -0.00085 2.01039 A10 1.85885 0.00495 0.00000 0.02452 0.02020 1.87905 A11 1.59769 -0.00527 0.00000 -0.03716 -0.03437 1.56332 A12 1.73062 0.00060 0.00000 -0.01336 -0.01272 1.71791 A13 2.10682 0.00176 0.00000 0.02529 0.02565 2.13247 A14 2.04718 -0.00251 0.00000 -0.01249 -0.01172 2.03546 A15 1.99812 0.00055 0.00000 0.00043 -0.00047 1.99765 A16 1.78342 0.00269 0.00000 -0.00849 -0.01169 1.77173 A17 2.06949 0.00082 0.00000 0.00807 0.00781 2.07730 A18 2.09735 -0.00126 0.00000 0.00827 0.00860 2.10595 A19 1.60525 -0.00442 0.00000 -0.03516 -0.03268 1.57257 A20 1.76263 0.00155 0.00000 0.00497 0.00527 1.76790 A21 2.00383 0.00044 0.00000 0.00217 0.00163 2.00546 A22 1.85567 -0.00026 0.00000 -0.04226 -0.04685 1.80882 A23 1.65635 -0.00019 0.00000 -0.02471 -0.02342 1.63293 A24 1.69916 -0.00018 0.00000 0.01242 0.01517 1.71433 A25 2.09249 -0.00059 0.00000 0.02397 0.02319 2.11568 A26 2.03836 0.00097 0.00000 0.00786 0.00825 2.04661 A27 2.00900 -0.00005 0.00000 -0.00094 -0.00160 2.00740 A28 2.22108 -0.00476 0.00000 -0.02282 -0.02811 2.19297 A29 2.06801 0.00225 0.00000 0.00029 0.00252 2.07053 A30 1.99283 0.00248 0.00000 0.02075 0.02307 2.01590 D1 -0.26033 0.00104 0.00000 -0.20364 -0.20149 -0.46183 D2 -2.17993 0.00026 0.00000 -0.20557 -0.20356 -2.38349 D3 1.59966 -0.00041 0.00000 -0.24755 -0.24827 1.35139 D4 2.82306 -0.00004 0.00000 -0.23727 -0.23614 2.58692 D5 0.90347 -0.00083 0.00000 -0.23921 -0.23821 0.66526 D6 -1.60013 -0.00149 0.00000 -0.28118 -0.28292 -1.88306 D7 0.01555 0.00062 0.00000 0.01353 0.01341 0.02896 D8 3.09961 0.00008 0.00000 -0.02620 -0.02703 3.07257 D9 -3.06487 0.00173 0.00000 0.04836 0.04902 -3.01585 D10 0.01919 0.00120 0.00000 0.00863 0.00857 0.02776 D11 -0.43355 0.00391 0.00000 0.19983 0.20008 -0.23346 D12 -2.57577 0.00288 0.00000 0.18114 0.18124 -2.39453 D13 1.69846 0.00326 0.00000 0.18919 0.18877 1.88723 D14 1.67751 0.00262 0.00000 0.19406 0.19429 1.87180 D15 -0.46472 0.00159 0.00000 0.17536 0.17545 -0.28927 D16 -2.47367 0.00197 0.00000 0.18342 0.18298 -2.29069 D17 -2.58282 0.00229 0.00000 0.18818 0.18830 -2.39452 D18 1.55814 0.00126 0.00000 0.16948 0.16945 1.72759 D19 -0.45082 0.00164 0.00000 0.17754 0.17699 -0.27383 D20 0.90468 0.00537 0.00000 -0.05907 -0.06169 0.84299 D21 2.63383 0.00199 0.00000 -0.10302 -0.10472 2.52911 D22 -1.02486 0.00212 0.00000 -0.06298 -0.06382 -1.08868 D23 2.68565 0.00291 0.00000 -0.07783 -0.07959 2.60606 D24 -1.86838 -0.00047 0.00000 -0.12179 -0.12262 -1.99100 D25 0.75611 -0.00034 0.00000 -0.08175 -0.08171 0.67440 D26 -1.01269 0.00264 0.00000 -0.05242 -0.05320 -1.06589 D27 0.71646 -0.00074 0.00000 -0.09638 -0.09624 0.62023 D28 -2.94223 -0.00061 0.00000 -0.05634 -0.05533 -2.99756 D29 -1.18375 0.00046 0.00000 -0.09586 -0.09545 -1.27920 D30 0.96498 -0.00033 0.00000 -0.09233 -0.09164 0.87333 D31 2.99190 -0.00044 0.00000 -0.09591 -0.09543 2.89647 D32 3.00847 0.00035 0.00000 -0.09340 -0.09363 2.91484 D33 -1.12599 -0.00044 0.00000 -0.08987 -0.08983 -1.21581 D34 0.90093 -0.00055 0.00000 -0.09345 -0.09361 0.80732 D35 0.98828 0.00073 0.00000 -0.08812 -0.08849 0.89980 D36 3.13701 -0.00006 0.00000 -0.08459 -0.08468 3.05233 D37 -1.11925 -0.00017 0.00000 -0.08817 -0.08847 -1.20772 D38 0.63864 0.00119 0.00000 0.15000 0.14767 0.78631 D39 -2.44752 0.00169 0.00000 0.18878 0.18752 -2.26000 D40 -1.20661 0.00187 0.00000 0.19829 0.19850 -1.00811 D41 1.99041 0.00238 0.00000 0.23707 0.23835 2.22876 D42 2.51128 0.00126 0.00000 0.14250 0.14069 2.65197 D43 -0.57488 0.00177 0.00000 0.18128 0.18053 -0.39434 Item Value Threshold Converged? Maximum Force 0.004586 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.389878 0.001800 NO RMS Displacement 0.118127 0.001200 NO Predicted change in Energy=-8.648113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649505 1.381348 -0.235152 2 6 0 -1.570918 0.353133 0.153843 3 6 0 -0.581286 -1.611676 0.166260 4 6 0 0.659307 -1.473306 -0.509562 5 6 0 1.482430 0.328219 0.448028 6 6 0 0.697013 1.387849 -0.097221 7 1 0 -1.123104 2.211393 -0.780584 8 1 0 -2.342731 0.133285 -0.573274 9 1 0 -1.447283 -2.041839 -0.307124 10 1 0 1.508896 -2.045605 -0.167577 11 1 0 1.308016 -0.039668 1.443493 12 1 0 1.263562 2.231463 -0.509966 13 1 0 2.501237 0.237002 0.099060 14 1 0 0.690309 -1.192180 -1.550327 15 1 0 -0.536122 -1.759992 1.238680 16 1 0 -1.860636 0.225412 1.181631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434414 0.000000 3 C 3.020592 2.200000 0.000000 4 C 3.152354 2.958021 1.419491 0.000000 5 C 2.474058 3.067589 2.846315 2.200000 0.000000 6 C 1.353579 2.505431 3.271180 2.890961 1.427233 7 H 1.100349 2.127633 3.975668 4.102127 3.441604 8 H 2.130493 1.082925 2.587370 3.405499 3.963952 9 H 3.515656 2.442061 1.076607 2.191331 3.843260 10 H 4.050588 3.916951 2.160695 1.079945 2.452490 11 H 2.944320 3.178954 2.769837 2.508100 1.075506 12 H 2.111408 3.464541 4.316302 3.753723 2.141960 13 H 3.368738 4.074179 3.595007 2.586171 1.080771 14 H 3.185566 3.225730 2.177063 1.078510 2.632962 15 H 3.471750 2.590940 1.083569 2.137192 3.010035 16 H 2.193239 1.075452 2.458172 3.477915 3.424155 6 7 8 9 10 6 C 0.000000 7 H 2.111405 0.000000 8 H 3.322740 2.418471 0.000000 9 H 4.050287 4.291764 2.367240 0.000000 10 H 3.528840 5.042344 4.443779 2.959473 0.000000 11 H 2.187448 3.990505 4.174352 3.829494 2.580636 12 H 1.096823 2.402043 4.172734 5.064675 4.297759 13 H 2.149000 4.219933 4.891504 4.576999 2.503224 14 H 2.961099 3.932592 3.451206 2.614723 1.819455 15 H 3.635128 4.493759 3.183003 1.816359 2.498246 16 H 3.086793 2.887622 1.822250 2.743661 4.281544 11 12 13 14 15 11 H 0.000000 12 H 2.995999 0.000000 13 H 1.818742 2.425000 0.000000 14 H 3.266926 3.623852 2.835930 0.000000 15 H 2.530279 4.714694 3.809498 3.099210 0.000000 16 H 3.190485 4.079994 4.494222 3.997560 2.387346 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 1.383863 0.648136 -0.206094 2 6 0 0.356039 1.571693 0.178828 3 6 0 -1.613844 0.592287 0.160799 4 6 0 -1.474173 -0.643424 -0.523645 5 6 0 0.312089 -1.483795 0.447460 6 6 0 1.381876 -0.699484 -0.079235 7 1 0 2.222482 1.121846 -0.738152 8 1 0 0.148445 2.350588 -0.544328 9 1 0 -2.034138 1.464380 -0.310254 10 1 0 -2.054683 -1.492785 -0.195201 11 1 0 -0.066194 -1.315634 1.440101 12 1 0 2.227207 -1.267033 -0.487063 13 1 0 0.219614 -2.499212 0.089071 14 1 0 -1.181390 -0.667354 -1.561378 15 1 0 -1.774578 0.539099 1.231059 16 1 0 0.218127 1.853629 1.207463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3205431 3.4921585 2.1947923 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2337238248 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003615 0.002925 0.003339 Ang= 0.66 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) = 0.153813474221 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0074 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 -0.016463694 -0.004662001 0.001409360 2 6 0.025943043 -0.034766139 -0.000952609 3 6 -0.011774556 0.041990631 -0.003877641 4 6 0.009334064 0.036976296 0.024659297 5 6 -0.019151597 -0.030673959 -0.023959842 6 6 0.013150378 -0.005562973 0.006328307 7 1 0.001858961 -0.002247277 -0.003673793 8 1 -0.003101689 0.000599861 0.003055946 9 1 -0.000597146 0.004067577 -0.002666890 10 1 0.002044490 0.003385289 0.000998347 11 1 -0.003028166 -0.002522120 -0.001206245 12 1 -0.000403037 -0.001562526 -0.003129028 13 1 0.000707333 0.000269741 0.002730939 14 1 -0.000709003 -0.000508844 0.000127224 15 1 -0.002639752 -0.001692577 -0.000388583 16 1 0.004830370 -0.003090979 0.000545213 ------------------------------------------------------------------- Cartesian Forces: Max 0.041990631 RMS 0.013264736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048281657 RMS 0.007555796 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -9.24D-03 DEPred=-8.65D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.3217D+00 3.0061D+00 Trust test= 1.07D+00 RLast= 1.00D+00 DXMaxT set to 1.32D+00 ITU= 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00468 0.00117 0.01153 0.01790 0.02014 Eigenvalues --- 0.02563 0.03836 0.04562 0.04749 0.05201 Eigenvalues --- 0.05328 0.05854 0.06123 0.06358 0.07772 Eigenvalues --- 0.08037 0.08462 0.08689 0.08992 0.10242 Eigenvalues --- 0.11189 0.15795 0.15915 0.16510 0.19494 Eigenvalues --- 0.21658 0.31098 0.31938 0.32546 0.32629 Eigenvalues --- 0.32824 0.32910 0.32925 0.33164 0.34569 Eigenvalues --- 0.34980 0.42223 0.43774 0.56302 0.63549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46580778D-02 EMin=-4.68080859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10586828 RMS(Int)= 0.01509190 Iteration 2 RMS(Cart)= 0.01449517 RMS(Int)= 0.00177354 Iteration 3 RMS(Cart)= 0.00026260 RMS(Int)= 0.00175141 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00175141 Iteration 1 RMS(Cart)= 0.00011478 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002817 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71065 -0.00934 0.00000 -0.05720 -0.05802 2.65263 R2 2.55789 0.00650 0.00000 0.04099 0.04105 2.59894 R3 2.07936 -0.00067 0.00000 -0.00267 -0.00267 2.07669 R4 4.15740 -0.04828 0.00000 0.00000 0.00000 4.15740 R5 2.04643 0.00004 0.00000 0.00376 0.00376 2.05019 R6 2.03231 -0.00041 0.00000 -0.00048 -0.00048 2.03183 R7 2.68245 -0.00745 0.00000 -0.04873 -0.04837 2.63408 R8 2.03449 0.00003 0.00000 -0.00290 -0.00290 2.03159 R9 2.04765 -0.00026 0.00000 0.00715 0.00715 2.05480 R10 4.15740 -0.04667 0.00000 0.00000 0.00000 4.15740 R11 2.04080 0.00013 0.00000 -0.00067 -0.00067 2.04013 R12 2.03809 -0.00028 0.00000 0.00482 0.00482 2.04291 R13 2.69708 -0.01011 0.00000 -0.05784 -0.05693 2.64015 R14 2.03241 0.00024 0.00000 0.00170 0.00170 2.03411 R15 2.04236 -0.00024 0.00000 0.00348 0.00348 2.04585 R16 2.07269 -0.00023 0.00000 -0.00199 -0.00199 2.07070 A1 2.23295 -0.00294 0.00000 -0.02028 -0.02634 2.20661 A2 1.98087 0.00248 0.00000 0.02941 0.03196 2.01283 A3 2.06582 0.00036 0.00000 -0.01258 -0.01006 2.05575 A4 1.93132 -0.00074 0.00000 -0.03373 -0.03986 1.89146 A5 2.00563 -0.00119 0.00000 0.00856 0.00916 2.01479 A6 2.11454 0.00270 0.00000 0.04582 0.04291 2.15745 A7 1.71437 0.00138 0.00000 0.01440 0.01786 1.73223 A8 1.58052 -0.00267 0.00000 -0.06958 -0.06658 1.51394 A9 2.01039 -0.00030 0.00000 -0.00322 -0.00461 2.00578 A10 1.87905 0.00430 0.00000 0.02110 0.01674 1.89579 A11 1.56332 -0.00500 0.00000 -0.06466 -0.06126 1.50206 A12 1.71791 -0.00003 0.00000 -0.01467 -0.01397 1.70394 A13 2.13247 0.00181 0.00000 0.03785 0.03739 2.16986 A14 2.03546 -0.00176 0.00000 -0.00677 -0.00599 2.02946 A15 1.99765 0.00027 0.00000 -0.00253 -0.00426 1.99340 A16 1.77173 0.00249 0.00000 0.00031 -0.00194 1.76979 A17 2.07730 0.00083 0.00000 0.02294 0.02224 2.09955 A18 2.10595 -0.00070 0.00000 0.00740 0.00723 2.11317 A19 1.57257 -0.00429 0.00000 -0.06541 -0.06288 1.50969 A20 1.76790 0.00077 0.00000 0.00115 0.00112 1.76902 A21 2.00546 0.00023 0.00000 -0.00237 -0.00352 2.00194 A22 1.80882 -0.00144 0.00000 -0.04906 -0.05216 1.75665 A23 1.63293 -0.00087 0.00000 -0.04160 -0.04027 1.59266 A24 1.71433 0.00077 0.00000 0.00924 0.01163 1.72596 A25 2.11568 0.00013 0.00000 0.02784 0.02545 2.14112 A26 2.04661 0.00087 0.00000 0.01733 0.01717 2.06379 A27 2.00740 -0.00022 0.00000 -0.00408 -0.00513 2.00227 A28 2.19297 -0.00332 0.00000 -0.02251 -0.02696 2.16601 A29 2.07053 0.00122 0.00000 -0.00766 -0.00607 2.06446 A30 2.01590 0.00203 0.00000 0.02615 0.02776 2.04366 D1 -0.46183 0.00024 0.00000 -0.18401 -0.18130 -0.64313 D2 -2.38349 -0.00033 0.00000 -0.18545 -0.18324 -2.56673 D3 1.35139 -0.00227 0.00000 -0.27303 -0.27429 1.07709 D4 2.58692 -0.00114 0.00000 -0.22936 -0.22784 2.35908 D5 0.66526 -0.00171 0.00000 -0.23080 -0.22978 0.43547 D6 -1.88306 -0.00365 0.00000 -0.31837 -0.32083 -2.20389 D7 0.02896 0.00009 0.00000 0.01954 0.01958 0.04854 D8 3.07257 -0.00066 0.00000 -0.03086 -0.03110 3.04147 D9 -3.01585 0.00144 0.00000 0.06491 0.06523 -2.95062 D10 0.02776 0.00069 0.00000 0.01451 0.01455 0.04231 D11 -0.23346 0.00393 0.00000 0.19106 0.19133 -0.04213 D12 -2.39453 0.00301 0.00000 0.17073 0.17116 -2.22337 D13 1.88723 0.00354 0.00000 0.18450 0.18420 2.07143 D14 1.87180 0.00301 0.00000 0.19515 0.19516 2.06696 D15 -0.28927 0.00209 0.00000 0.17483 0.17499 -0.11428 D16 -2.29069 0.00262 0.00000 0.18859 0.18803 -2.10267 D17 -2.39452 0.00238 0.00000 0.18156 0.18074 -2.21379 D18 1.72759 0.00146 0.00000 0.16124 0.16057 1.88816 D19 -0.27383 0.00199 0.00000 0.17500 0.17361 -0.10022 D20 0.84299 0.00373 0.00000 -0.06932 -0.07170 0.77129 D21 2.52911 0.00037 0.00000 -0.13980 -0.14133 2.38777 D22 -1.08868 0.00131 0.00000 -0.07423 -0.07490 -1.16358 D23 2.60606 0.00124 0.00000 -0.11925 -0.12120 2.48487 D24 -1.99100 -0.00212 0.00000 -0.18973 -0.19083 -2.18184 D25 0.67440 -0.00118 0.00000 -0.12416 -0.12440 0.54999 D26 -1.06589 0.00191 0.00000 -0.06136 -0.06209 -1.12799 D27 0.62023 -0.00145 0.00000 -0.13184 -0.13173 0.48850 D28 -2.99756 -0.00051 0.00000 -0.06627 -0.06530 -3.06286 D29 -1.27920 -0.00015 0.00000 -0.06374 -0.06337 -1.34257 D30 0.87333 -0.00064 0.00000 -0.05963 -0.05841 0.81492 D31 2.89647 -0.00092 0.00000 -0.07044 -0.06979 2.82668 D32 2.91484 -0.00029 0.00000 -0.07194 -0.07236 2.84248 D33 -1.21581 -0.00078 0.00000 -0.06783 -0.06740 -1.28321 D34 0.80732 -0.00106 0.00000 -0.07864 -0.07878 0.72855 D35 0.89980 0.00034 0.00000 -0.05511 -0.05580 0.84399 D36 3.05233 -0.00014 0.00000 -0.05100 -0.05085 3.00149 D37 -1.20772 -0.00042 0.00000 -0.06181 -0.06222 -1.26994 D38 0.78631 0.00065 0.00000 0.11476 0.11269 0.89901 D39 -2.26000 0.00142 0.00000 0.16535 0.16445 -2.09555 D40 -1.00811 0.00265 0.00000 0.18843 0.18875 -0.81936 D41 2.22876 0.00342 0.00000 0.23903 0.24051 2.46927 D42 2.65197 0.00105 0.00000 0.10288 0.10113 2.75310 D43 -0.39434 0.00181 0.00000 0.15348 0.15289 -0.24146 Item Value Threshold Converged? Maximum Force 0.009168 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.398735 0.001800 NO RMS Displacement 0.114007 0.001200 NO Predicted change in Energy=-1.452466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661806 1.342458 -0.268860 2 6 0 -1.543118 0.376328 0.241328 3 6 0 -0.574741 -1.593426 0.091946 4 6 0 0.665394 -1.434121 -0.524193 5 6 0 1.437744 0.348886 0.507487 6 6 0 0.706525 1.353637 -0.131032 7 1 0 -1.114883 2.082949 -0.942699 8 1 0 -2.423841 0.183889 -0.362272 9 1 0 -1.467483 -1.911350 -0.415710 10 1 0 1.533537 -1.949835 -0.142242 11 1 0 1.157307 -0.054718 1.465142 12 1 0 1.275931 2.122505 -0.665193 13 1 0 2.486705 0.243391 0.261304 14 1 0 0.739426 -1.130117 -1.558987 15 1 0 -0.558295 -1.827083 1.153768 16 1 0 -1.659216 0.171444 1.290423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403714 0.000000 3 C 2.959253 2.200000 0.000000 4 C 3.088049 2.956565 1.393894 0.000000 5 C 2.449083 2.992847 2.827604 2.200000 0.000000 6 C 1.375300 2.480863 3.221264 2.815646 1.397108 7 H 1.098937 2.120816 3.857198 3.964128 3.409680 8 H 2.110871 1.084914 2.604676 3.491067 3.961760 9 H 3.355287 2.381363 1.075071 2.188306 3.794905 10 H 3.959136 3.876076 2.150978 1.079592 2.390700 11 H 2.875419 2.995966 2.693191 2.470260 1.076404 12 H 2.126118 3.437726 4.219762 3.611402 2.132390 13 H 3.376706 4.032065 3.574217 2.597734 1.082615 14 H 3.121138 3.274220 2.160387 1.081063 2.635415 15 H 3.475713 2.580202 1.087351 2.113620 3.022696 16 H 2.190312 1.075200 2.393156 3.357749 3.199318 6 7 8 9 10 6 C 0.000000 7 H 2.123258 0.000000 8 H 3.349772 2.378380 0.000000 9 H 3.932874 4.044313 2.303803 0.000000 10 H 3.405438 4.890624 4.501337 3.013699 0.000000 11 H 2.175877 3.940832 4.027529 3.724809 2.513305 12 H 1.095769 2.407190 4.187876 4.884726 4.113854 13 H 2.134389 4.219601 4.950338 4.553774 2.425205 14 H 2.865166 3.760593 3.628360 2.605351 1.819262 15 H 3.656154 4.471388 3.134111 1.815760 2.463833 16 H 3.002473 2.989479 1.821046 2.699200 4.092190 11 12 13 14 15 11 H 0.000000 12 H 3.048393 0.000000 13 H 1.818074 2.419802 0.000000 14 H 3.236737 3.415590 2.872798 0.000000 15 H 2.486267 4.719349 3.788849 3.086889 0.000000 16 H 2.830984 4.030653 4.272343 3.945463 2.285784 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 1.344606 0.652750 -0.246650 2 6 0 0.382697 1.542068 0.257590 3 6 0 -1.594962 0.593176 0.088862 4 6 0 -1.442368 -0.646871 -0.529151 5 6 0 0.324207 -1.439057 0.515673 6 6 0 1.341397 -0.715971 -0.112326 7 1 0 2.095175 1.100355 -0.912953 8 1 0 0.203942 2.426144 -0.345315 9 1 0 -1.899898 1.490240 -0.419141 10 1 0 -1.969688 -1.510952 -0.153897 11 1 0 -0.084852 -1.157165 1.470583 12 1 0 2.109276 -1.291428 -0.641401 13 1 0 0.210701 -2.486319 0.265844 14 1 0 -1.130248 -0.721207 -1.561504 15 1 0 -1.837845 0.576290 1.148605 16 1 0 0.169973 1.657472 1.305199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3540525 3.5926948 2.2811688 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2104101168 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002830 0.001167 0.001529 Ang= 0.39 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) = 0.138706831484 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0066 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 -0.026121608 -0.006219478 0.002887138 2 6 0.011929065 -0.002719518 -0.004791755 3 6 0.007480312 0.011350294 -0.001673450 4 6 -0.007561838 0.010128159 0.011777720 5 6 -0.006906361 -0.002599656 -0.012716819 6 6 0.021605384 -0.005915756 0.008675410 7 1 0.002488395 -0.003315059 -0.004477217 8 1 -0.003637390 0.000610981 0.004625589 9 1 -0.001103659 0.006916283 -0.003398353 10 1 0.002858882 0.005208521 0.002214879 11 1 -0.003267789 -0.003992784 -0.002047476 12 1 -0.000874212 -0.002087917 -0.003530406 13 1 0.000694596 0.000428669 0.003378567 14 1 -0.000094184 -0.000778336 0.000353941 15 1 -0.004045126 -0.001963246 -0.000948881 16 1 0.006555534 -0.005051156 -0.000328887 ------------------------------------------------------------------- Cartesian Forces: Max 0.026121608 RMS 0.007224486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017461007 RMS 0.004078277 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.51D-02 DEPred=-1.45D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.2228D+00 3.0196D+00 Trust test= 1.04D+00 RLast= 1.01D+00 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00451 0.00139 0.01155 0.01811 0.02024 Eigenvalues --- 0.02566 0.03761 0.04655 0.04775 0.05145 Eigenvalues --- 0.05204 0.05901 0.06117 0.06621 0.07616 Eigenvalues --- 0.07997 0.08362 0.08624 0.08913 0.09938 Eigenvalues --- 0.11055 0.15777 0.15839 0.16451 0.19491 Eigenvalues --- 0.21397 0.31141 0.31992 0.32547 0.32621 Eigenvalues --- 0.32823 0.32915 0.32956 0.33164 0.34585 Eigenvalues --- 0.34981 0.41943 0.44847 0.59341 0.64297 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99532171D-02 EMin=-4.51204978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09821302 RMS(Int)= 0.01748782 Iteration 2 RMS(Cart)= 0.01640383 RMS(Int)= 0.00189237 Iteration 3 RMS(Cart)= 0.00038935 RMS(Int)= 0.00184490 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00184490 Iteration 1 RMS(Cart)= 0.00011712 RMS(Int)= 0.00002537 Iteration 2 RMS(Cart)= 0.00001200 RMS(Int)= 0.00002664 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00002696 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65263 -0.01156 0.00000 -0.08240 -0.08316 2.56947 R2 2.59894 0.01535 0.00000 0.07475 0.07515 2.67409 R3 2.07669 -0.00051 0.00000 -0.00215 -0.00215 2.07454 R4 4.15740 -0.01746 0.00000 0.00000 0.00000 4.15740 R5 2.05019 0.00027 0.00000 0.00575 0.00575 2.05594 R6 2.03183 -0.00007 0.00000 0.00280 0.00280 2.03463 R7 2.63408 -0.01069 0.00000 -0.07038 -0.07024 2.56384 R8 2.03159 0.00048 0.00000 -0.00032 -0.00032 2.03127 R9 2.05480 -0.00057 0.00000 0.00702 0.00702 2.06181 R10 4.15740 -0.01692 0.00000 0.00000 0.00000 4.15740 R11 2.04013 0.00059 0.00000 0.00179 0.00179 2.04192 R12 2.04291 -0.00056 0.00000 0.00544 0.00544 2.04835 R13 2.64015 -0.01051 0.00000 -0.07676 -0.07552 2.56463 R14 2.03411 0.00053 0.00000 0.00511 0.00511 2.03922 R15 2.04585 -0.00014 0.00000 0.00504 0.00504 2.05088 R16 2.07070 -0.00020 0.00000 -0.00160 -0.00160 2.06911 A1 2.20661 -0.00159 0.00000 -0.01904 -0.02447 2.18214 A2 2.01283 0.00208 0.00000 0.03651 0.03844 2.05128 A3 2.05575 -0.00065 0.00000 -0.02378 -0.02172 2.03403 A4 1.89146 -0.00164 0.00000 -0.04617 -0.04994 1.84152 A5 2.01479 -0.00006 0.00000 0.02395 0.02396 2.03875 A6 2.15745 0.00219 0.00000 0.04639 0.03895 2.19640 A7 1.73223 0.00140 0.00000 0.02278 0.02588 1.75811 A8 1.51394 -0.00292 0.00000 -0.10347 -0.10028 1.41365 A9 2.00578 -0.00054 0.00000 -0.00882 -0.01069 1.99509 A10 1.89579 0.00294 0.00000 0.01587 0.01213 1.90792 A11 1.50206 -0.00417 0.00000 -0.09089 -0.08704 1.41502 A12 1.70394 -0.00098 0.00000 -0.02078 -0.02012 1.68382 A13 2.16986 0.00117 0.00000 0.03689 0.03469 2.20455 A14 2.02946 -0.00016 0.00000 0.00992 0.01034 2.03980 A15 1.99340 -0.00012 0.00000 -0.00538 -0.00849 1.98491 A16 1.76979 0.00222 0.00000 0.01239 0.01089 1.78068 A17 2.09955 0.00077 0.00000 0.03154 0.03038 2.12993 A18 2.11317 0.00002 0.00000 0.00994 0.00924 2.12241 A19 1.50969 -0.00382 0.00000 -0.09304 -0.09046 1.41923 A20 1.76902 -0.00050 0.00000 -0.01066 -0.01089 1.75813 A21 2.00194 -0.00008 0.00000 -0.00755 -0.01006 1.99188 A22 1.75665 -0.00198 0.00000 -0.05012 -0.05181 1.70484 A23 1.59266 -0.00188 0.00000 -0.06475 -0.06356 1.52910 A24 1.72596 0.00166 0.00000 0.01398 0.01599 1.74195 A25 2.14112 0.00053 0.00000 0.02547 0.02123 2.16236 A26 2.06379 0.00082 0.00000 0.02638 0.02589 2.08968 A27 2.00227 -0.00040 0.00000 -0.00990 -0.01118 1.99109 A28 2.16601 -0.00137 0.00000 -0.02311 -0.02641 2.13960 A29 2.06446 -0.00019 0.00000 -0.01565 -0.01457 2.04990 A30 2.04366 0.00148 0.00000 0.03262 0.03364 2.07730 D1 -0.64313 -0.00044 0.00000 -0.14639 -0.14385 -0.78698 D2 -2.56673 -0.00109 0.00000 -0.15797 -0.15589 -2.72262 D3 1.07709 -0.00440 0.00000 -0.29169 -0.29314 0.78395 D4 2.35908 -0.00186 0.00000 -0.20252 -0.20129 2.15779 D5 0.43547 -0.00251 0.00000 -0.21410 -0.21333 0.22214 D6 -2.20389 -0.00582 0.00000 -0.34781 -0.35058 -2.55447 D7 0.04854 -0.00054 0.00000 0.01396 0.01403 0.06257 D8 3.04147 -0.00108 0.00000 -0.03333 -0.03298 3.00849 D9 -2.95062 0.00072 0.00000 0.06705 0.06669 -2.88394 D10 0.04231 0.00018 0.00000 0.01976 0.01967 0.06198 D11 -0.04213 0.00286 0.00000 0.16727 0.16804 0.12590 D12 -2.22337 0.00268 0.00000 0.15853 0.15958 -2.06380 D13 2.07143 0.00327 0.00000 0.17418 0.17425 2.24568 D14 2.06696 0.00283 0.00000 0.18728 0.18722 2.25418 D15 -0.11428 0.00265 0.00000 0.17854 0.17876 0.06448 D16 -2.10267 0.00324 0.00000 0.19419 0.19344 -1.90923 D17 -2.21379 0.00184 0.00000 0.16279 0.16077 -2.05301 D18 1.88816 0.00166 0.00000 0.15405 0.15231 2.04047 D19 -0.10022 0.00226 0.00000 0.16969 0.16698 0.06676 D20 0.77129 0.00153 0.00000 -0.06963 -0.07169 0.69960 D21 2.38777 -0.00148 0.00000 -0.16489 -0.16621 2.22157 D22 -1.16358 0.00055 0.00000 -0.06968 -0.07016 -1.23374 D23 2.48487 -0.00116 0.00000 -0.15879 -0.16089 2.32398 D24 -2.18184 -0.00417 0.00000 -0.25405 -0.25540 -2.43724 D25 0.54999 -0.00214 0.00000 -0.15884 -0.15936 0.39064 D26 -1.12799 0.00095 0.00000 -0.05932 -0.06006 -1.18805 D27 0.48850 -0.00206 0.00000 -0.15458 -0.15458 0.33392 D28 -3.06286 -0.00003 0.00000 -0.05937 -0.05853 -3.12139 D29 -1.34257 -0.00048 0.00000 -0.03667 -0.03662 -1.37919 D30 0.81492 -0.00069 0.00000 -0.03361 -0.03186 0.78306 D31 2.82668 -0.00128 0.00000 -0.05418 -0.05341 2.77327 D32 2.84248 -0.00062 0.00000 -0.05106 -0.05158 2.79090 D33 -1.28321 -0.00083 0.00000 -0.04800 -0.04682 -1.33003 D34 0.72855 -0.00142 0.00000 -0.06856 -0.06837 0.66018 D35 0.84399 0.00021 0.00000 -0.02516 -0.02659 0.81741 D36 3.00149 0.00000 0.00000 -0.02210 -0.02183 2.97966 D37 -1.26994 -0.00059 0.00000 -0.04266 -0.04338 -1.31332 D38 0.89901 0.00006 0.00000 0.08227 0.08065 0.97965 D39 -2.09555 0.00072 0.00000 0.13275 0.13223 -1.96332 D40 -0.81936 0.00355 0.00000 0.18801 0.18828 -0.63108 D41 2.46927 0.00421 0.00000 0.23849 0.23987 2.70914 D42 2.75310 0.00110 0.00000 0.07739 0.07586 2.82896 D43 -0.24146 0.00176 0.00000 0.12787 0.12744 -0.11402 Item Value Threshold Converged? Maximum Force 0.016315 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.381588 0.001800 NO RMS Displacement 0.107645 0.001200 NO Predicted change in Energy=-2.009550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685633 1.293393 -0.289808 2 6 0 -1.514364 0.399002 0.311914 3 6 0 -0.567606 -1.565968 0.024612 4 6 0 0.660966 -1.396055 -0.525339 5 6 0 1.403383 0.374214 0.549354 6 6 0 0.722945 1.313105 -0.155863 7 1 0 -1.113127 1.935263 -1.071097 8 1 0 -2.479749 0.229749 -0.160345 9 1 0 -1.484388 -1.743120 -0.507869 10 1 0 1.549135 -1.830429 -0.089409 11 1 0 1.036857 -0.079225 1.457387 12 1 0 1.281018 2.005876 -0.794206 13 1 0 2.470265 0.251683 0.392560 14 1 0 0.783708 -1.074434 -1.553162 15 1 0 -0.601327 -1.872984 1.071046 16 1 0 -1.462897 0.084766 1.340432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359705 0.000000 3 C 2.879016 2.200000 0.000000 4 C 3.016941 2.941986 1.356726 0.000000 5 C 2.431680 2.927497 2.815042 2.200000 0.000000 6 C 1.415070 2.461697 3.160246 2.734940 1.357144 7 H 1.097798 2.105661 3.709014 3.813520 3.375730 8 H 2.089725 1.087954 2.629658 3.555356 3.950096 9 H 3.147375 2.293825 1.074899 2.173317 3.733637 10 H 3.846116 3.810046 2.136243 1.080537 2.299938 11 H 2.811359 2.837171 2.614871 2.409676 1.079108 12 H 2.151689 3.408768 4.104381 3.468413 2.117178 13 H 3.392709 3.988166 3.559200 2.613645 1.085281 14 H 3.059678 3.306154 2.134719 1.083940 2.627384 15 H 3.447459 2.563560 1.091063 2.090284 3.056293 16 H 2.173154 1.076681 2.293000 3.191352 2.987498 6 7 8 9 10 6 C 0.000000 7 H 2.143804 0.000000 8 H 3.380966 2.367679 0.000000 9 H 3.786389 3.739727 2.236902 0.000000 10 H 3.250971 4.715059 4.525624 3.063494 0.000000 11 H 2.153996 3.882502 3.883174 3.603811 2.392012 12 H 1.094924 2.411138 4.207110 4.667379 3.909714 13 H 2.116721 4.221069 4.980846 4.519878 2.327223 14 H 2.767034 3.590075 3.780342 2.585351 1.816585 15 H 3.661989 4.399257 3.076732 1.813735 2.443962 16 H 2.919866 3.059763 1.818609 2.599586 3.845095 11 12 13 14 15 11 H 0.000000 12 H 3.078462 0.000000 13 H 1.816043 2.428973 0.000000 14 H 3.180869 3.211174 2.896359 0.000000 15 H 2.459772 4.697653 3.795949 3.072860 0.000000 16 H 2.507856 3.971953 4.049208 3.842377 2.155843 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 1.286114 0.686625 -0.275469 2 6 0 0.389944 1.516252 0.322359 3 6 0 -1.574609 0.571032 0.027248 4 6 0 -1.403452 -0.657827 -0.521676 5 6 0 0.361782 -1.401410 0.560467 6 6 0 1.304117 -0.721933 -0.141071 7 1 0 1.931535 1.113381 -1.054232 8 1 0 0.223425 2.481649 -0.150847 9 1 0 -1.748821 1.487816 -0.506199 10 1 0 -1.840342 -1.545522 -0.087297 11 1 0 -0.095078 -1.034268 1.466536 12 1 0 1.999042 -1.280746 -0.776418 13 1 0 0.239018 -2.468233 0.403455 14 1 0 -1.077718 -0.781109 -1.548138 15 1 0 -1.885888 0.605286 1.072404 16 1 0 0.071449 1.465319 1.349592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794997 3.7339390 2.3780744 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 143.4242594553 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001115 -0.000188 -0.005018 Ang= 0.59 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) = 0.123016755512 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008328975 0.005197957 -0.004744958 2 6 -0.011995186 0.011159005 0.003316751 3 6 0.005525655 -0.018397329 0.004427835 4 6 -0.002722314 -0.010290270 -0.009162329 5 6 0.011639438 0.007861236 0.007429932 6 6 0.006535118 0.005682154 -0.001777353 7 1 0.002583543 -0.001982050 -0.002491703 8 1 -0.003068488 0.000271816 0.005579195 9 1 -0.000743886 0.005916252 -0.003909742 10 1 0.002532035 0.003499363 0.001674261 11 1 -0.001657572 -0.002816833 -0.000811455 12 1 -0.001621315 -0.001058732 -0.001880732 13 1 0.000521197 0.000778072 0.003616584 14 1 0.000662061 -0.000812103 0.000236465 15 1 -0.004808559 -0.001878055 -0.001377055 16 1 0.004947248 -0.003130481 -0.000125696 ------------------------------------------------------------------- Cartesian Forces: Max 0.018397329 RMS 0.005666239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013496262 RMS 0.002960109 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.57D-02 DEPred=-2.01D-02 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.7382D+00 3.0357D+00 Trust test= 7.81D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00642 0.01176 0.01876 0.02084 Eigenvalues --- 0.02582 0.03672 0.04589 0.04661 0.05026 Eigenvalues --- 0.05212 0.06029 0.06127 0.07115 0.07364 Eigenvalues --- 0.07868 0.08237 0.08552 0.08942 0.09759 Eigenvalues --- 0.10991 0.15606 0.15851 0.16430 0.19500 Eigenvalues --- 0.21096 0.31272 0.32087 0.32550 0.32640 Eigenvalues --- 0.32827 0.32916 0.33008 0.33165 0.34659 Eigenvalues --- 0.34981 0.41715 0.46411 0.63146 0.86868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63967943D-03 EMin= 1.66266794D-03 Quartic linear search produced a step of 0.43409. Iteration 1 RMS(Cart)= 0.06934477 RMS(Int)= 0.00348638 Iteration 2 RMS(Cart)= 0.00347735 RMS(Int)= 0.00153290 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00153289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153289 Iteration 1 RMS(Cart)= 0.00010520 RMS(Int)= 0.00002201 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00002312 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002341 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56947 0.00765 -0.03610 0.01107 -0.02568 2.54379 R2 2.67409 0.01003 0.03262 0.02964 0.06275 2.73685 R3 2.07454 -0.00039 -0.00093 -0.00350 -0.00443 2.07011 R4 4.15740 0.01350 0.00000 0.00000 0.00000 4.15740 R5 2.05594 0.00026 0.00249 0.00029 0.00279 2.05872 R6 2.03463 0.00103 0.00121 0.00358 0.00480 2.03943 R7 2.56384 0.00639 -0.03049 0.00251 -0.02799 2.53585 R8 2.03127 0.00160 -0.00014 0.00611 0.00597 2.03724 R9 2.06181 -0.00064 0.00305 -0.00446 -0.00141 2.06040 R10 4.15740 0.01262 0.00000 0.00000 0.00000 4.15740 R11 2.04192 0.00135 0.00077 0.00527 0.00605 2.04796 R12 2.04835 -0.00039 0.00236 -0.00354 -0.00118 2.04717 R13 2.56463 0.00795 -0.03278 0.01454 -0.01704 2.54759 R14 2.03922 0.00106 0.00222 0.00389 0.00611 2.04533 R15 2.05088 -0.00010 0.00219 -0.00108 0.00111 2.05200 R16 2.06911 -0.00040 -0.00069 -0.00287 -0.00357 2.06554 A1 2.18214 0.00037 -0.01062 0.00060 -0.01414 2.16800 A2 2.05128 0.00161 0.01669 0.01865 0.03704 2.08831 A3 2.03403 -0.00201 -0.00943 -0.01542 -0.02314 2.01089 A4 1.84152 -0.00134 -0.02168 -0.00317 -0.02789 1.81363 A5 2.03875 0.00087 0.01040 0.02238 0.03317 2.07192 A6 2.19640 0.00041 0.01691 -0.00464 0.00573 2.20213 A7 1.75811 0.00127 0.01123 0.01258 0.02615 1.78427 A8 1.41365 -0.00148 -0.04353 -0.02673 -0.06844 1.34521 A9 1.99509 -0.00075 -0.00464 -0.01317 -0.01840 1.97669 A10 1.90792 0.00006 0.00526 0.01327 0.01467 1.92259 A11 1.41502 -0.00142 -0.03778 -0.02828 -0.06292 1.35210 A12 1.68382 -0.00076 -0.00873 -0.01609 -0.02436 1.65946 A13 2.20455 -0.00043 0.01506 -0.01784 -0.00473 2.19983 A14 2.03980 0.00151 0.00449 0.03173 0.03669 2.07649 A15 1.98491 -0.00044 -0.00368 -0.00538 -0.01208 1.97283 A16 1.78068 0.00149 0.00473 0.02890 0.03158 1.81226 A17 2.12993 0.00072 0.01319 0.00424 0.01703 2.14695 A18 2.12241 0.00018 0.00401 0.00790 0.01175 2.13416 A19 1.41923 -0.00191 -0.03927 -0.02306 -0.06002 1.35921 A20 1.75813 -0.00105 -0.00473 -0.02102 -0.02587 1.73226 A21 1.99188 -0.00052 -0.00437 -0.00908 -0.01609 1.97580 A22 1.70484 -0.00169 -0.02249 -0.00246 -0.02653 1.67831 A23 1.52910 -0.00090 -0.02759 -0.01726 -0.04428 1.48481 A24 1.74195 0.00191 0.00694 0.02043 0.02894 1.77089 A25 2.16236 -0.00024 0.00922 -0.00575 0.00022 2.16258 A26 2.08968 0.00114 0.01124 0.01598 0.02712 2.11680 A27 1.99109 -0.00068 -0.00485 -0.01083 -0.01595 1.97514 A28 2.13960 0.00070 -0.01146 0.00879 -0.00485 2.13475 A29 2.04990 -0.00180 -0.00632 -0.01217 -0.01783 2.03207 A30 2.07730 0.00116 0.01460 0.01074 0.02606 2.10336 D1 -0.78698 -0.00057 -0.06244 0.00251 -0.05813 -0.84510 D2 -2.72262 -0.00168 -0.06767 -0.02179 -0.08799 -2.81061 D3 0.78395 -0.00329 -0.12725 -0.03487 -0.16280 0.62116 D4 2.15779 -0.00095 -0.08738 0.02466 -0.06184 2.09595 D5 0.22214 -0.00206 -0.09260 0.00036 -0.09171 0.13044 D6 -2.55447 -0.00368 -0.15218 -0.01272 -0.16651 -2.72098 D7 0.06257 -0.00037 0.00609 -0.02138 -0.01502 0.04756 D8 3.00849 0.00009 -0.01432 0.02319 0.00869 3.01718 D9 -2.88394 -0.00035 0.02895 -0.04677 -0.01756 -2.90150 D10 0.06198 0.00011 0.00854 -0.00220 0.00615 0.06812 D11 0.12590 0.00120 0.07294 0.04722 0.12073 0.24664 D12 -2.06380 0.00210 0.06927 0.07440 0.14470 -1.91910 D13 2.24568 0.00254 0.07564 0.07948 0.15494 2.40062 D14 2.25418 0.00220 0.08127 0.07643 0.15779 2.41197 D15 0.06448 0.00310 0.07760 0.10361 0.18175 0.24623 D16 -1.90923 0.00354 0.08397 0.10869 0.19200 -1.71723 D17 -2.05301 0.00111 0.06979 0.05813 0.12597 -1.92704 D18 2.04047 0.00201 0.06612 0.08531 0.14994 2.19041 D19 0.06676 0.00245 0.07249 0.09039 0.16018 0.22694 D20 0.69960 -0.00011 -0.03112 -0.04259 -0.07557 0.62403 D21 2.22157 -0.00135 -0.07215 -0.05153 -0.12483 2.09674 D22 -1.23374 0.00003 -0.03046 -0.04106 -0.07208 -1.30582 D23 2.32398 -0.00208 -0.06984 -0.07633 -0.14788 2.17610 D24 -2.43724 -0.00332 -0.11087 -0.08528 -0.19714 -2.63438 D25 0.39064 -0.00194 -0.06918 -0.07481 -0.14439 0.24625 D26 -1.18805 -0.00002 -0.02607 -0.04818 -0.07504 -1.26309 D27 0.33392 -0.00125 -0.06710 -0.05712 -0.12429 0.20963 D28 -3.12139 0.00012 -0.02541 -0.04665 -0.07154 3.09025 D29 -1.37919 0.00034 -0.01590 0.04563 0.02949 -1.34970 D30 0.78306 -0.00009 -0.01383 0.03741 0.02503 0.80809 D31 2.77327 -0.00088 -0.02319 0.02411 0.00129 2.77456 D32 2.79090 -0.00002 -0.02239 0.04634 0.02378 2.81469 D33 -1.33003 -0.00045 -0.02032 0.03812 0.01932 -1.31071 D34 0.66018 -0.00124 -0.02968 0.02482 -0.00442 0.65576 D35 0.81741 0.00069 -0.01154 0.05707 0.04389 0.86129 D36 2.97966 0.00026 -0.00948 0.04885 0.03942 3.01908 D37 -1.31332 -0.00053 -0.01883 0.03555 0.01568 -1.29764 D38 0.97965 0.00019 0.03501 0.00130 0.03519 1.01485 D39 -1.96332 0.00005 0.05740 -0.04149 0.01540 -1.94792 D40 -0.63108 0.00247 0.08173 0.02488 0.10666 -0.52442 D41 2.70914 0.00233 0.10412 -0.01791 0.08686 2.79600 D42 2.82896 0.00175 0.03293 0.02893 0.06086 2.88982 D43 -0.11402 0.00160 0.05532 -0.01386 0.04106 -0.07295 Item Value Threshold Converged? Maximum Force 0.009298 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.275728 0.001800 NO RMS Displacement 0.069189 0.001200 NO Predicted change in Energy=-6.499616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711677 1.268737 -0.302774 2 6 0 -1.508200 0.402403 0.350710 3 6 0 -0.574493 -1.555393 -0.017021 4 6 0 0.665855 -1.392276 -0.502468 5 6 0 1.411590 0.391109 0.547970 6 6 0 0.732243 1.289796 -0.192503 7 1 0 -1.127548 1.888094 -1.104939 8 1 0 -2.522705 0.246503 -0.014436 9 1 0 -1.480367 -1.615396 -0.598401 10 1 0 1.549608 -1.774165 -0.004848 11 1 0 1.015128 -0.081579 1.437267 12 1 0 1.262014 1.965463 -0.868925 13 1 0 2.485565 0.270311 0.442627 14 1 0 0.851276 -1.082960 -1.523995 15 1 0 -0.698713 -1.915041 1.004747 16 1 0 -1.350390 0.019232 1.347198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346115 0.000000 3 C 2.841863 2.200000 0.000000 4 C 3.003075 2.945386 1.341912 0.000000 5 C 2.449950 2.926467 2.837712 2.200000 0.000000 6 C 1.448277 2.470249 3.135834 2.700740 1.348129 7 H 1.095454 2.114494 3.653360 3.786831 3.379391 8 H 2.099506 1.089429 2.653746 3.618105 3.976919 9 H 2.999417 2.230044 1.078059 2.159921 3.701843 10 H 3.802817 3.770153 2.135372 1.083736 2.238988 11 H 2.798741 2.789629 2.610360 2.366958 1.082342 12 H 2.168273 3.406575 4.061394 3.429884 2.123335 13 H 3.431447 3.997005 3.592829 2.639837 1.085869 14 H 3.076472 3.359754 2.127670 1.083317 2.603818 15 H 3.441834 2.540389 1.090315 2.099292 3.159169 16 H 2.166016 1.079219 2.223186 3.078777 2.899240 6 7 8 9 10 6 C 0.000000 7 H 2.156228 0.000000 8 H 3.422697 2.414639 0.000000 9 H 3.674308 3.557457 2.212273 0.000000 10 H 3.176658 4.667922 4.546089 3.091644 0.000000 11 H 2.148684 3.864386 3.838143 3.567077 2.286966 12 H 1.093037 2.402435 4.243710 4.518450 3.848916 13 H 2.125295 4.250501 5.029139 4.513119 2.292625 14 H 2.723419 3.594233 3.928102 2.564522 1.809210 15 H 3.708372 4.370183 3.006318 1.808550 2.468618 16 H 2.884852 3.091161 1.811082 2.544457 3.668009 11 12 13 14 15 11 H 0.000000 12 H 3.093518 0.000000 13 H 1.809784 2.467951 0.000000 14 H 3.130285 3.144948 2.893068 0.000000 15 H 2.546745 4.734280 3.902738 3.080481 0.000000 16 H 2.369378 3.940009 3.949157 3.782316 2.069630 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 1.253511 0.728937 -0.284620 2 6 0 0.371767 1.516810 0.358660 3 6 0 -1.570505 0.554870 -0.018502 4 6 0 -1.387113 -0.685498 -0.496606 5 6 0 0.398523 -1.401870 0.570312 6 6 0 1.293292 -0.714011 -0.167040 7 1 0 1.872993 1.149262 -1.084363 8 1 0 0.204817 2.527321 -0.012623 9 1 0 -1.638531 1.457011 -0.604784 10 1 0 -1.760618 -1.571917 0.002632 11 1 0 -0.085922 -1.007535 1.454211 12 1 0 1.980950 -1.237856 -0.835951 13 1 0 0.293025 -2.477884 0.469431 14 1 0 -1.067913 -0.871672 -1.514951 15 1 0 -1.939203 0.679170 1.000026 16 1 0 -0.016455 1.358667 1.353138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3324772 3.7991459 2.3965421 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 143.6824200744 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000707 0.000438 -0.007716 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117303165536 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012927509 0.008603985 -0.006775511 2 6 -0.018153401 0.014230974 0.008502632 3 6 -0.003082045 -0.026902151 0.003669660 4 6 0.006528525 -0.016155480 -0.014174304 5 6 0.012787121 0.012618099 0.012772830 6 6 -0.010754042 0.007634126 -0.003539523 7 1 0.001053296 -0.001710715 -0.000842572 8 1 -0.000929673 0.001098907 0.004406479 9 1 0.000476803 0.002152786 -0.004155699 10 1 0.000620495 -0.000022923 0.000323849 11 1 -0.000760585 -0.000850536 -0.000160698 12 1 -0.001156107 -0.001524353 -0.000998213 13 1 -0.000391036 0.001670871 0.001994425 14 1 0.000146226 0.000091423 -0.000384756 15 1 -0.002647499 -0.001033906 -0.001488091 16 1 0.003334411 0.000098894 0.000849493 ------------------------------------------------------------------- Cartesian Forces: Max 0.026902151 RMS 0.007771549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024542010 RMS 0.004400694 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -5.71D-03 DEPred=-6.50D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 7.04D-01 DXNew= 5.0454D+00 2.1131D+00 Trust test= 8.79D-01 RLast= 7.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00755 0.01333 0.01844 0.02242 Eigenvalues --- 0.02579 0.03575 0.04433 0.04477 0.04892 Eigenvalues --- 0.05182 0.06025 0.06244 0.07032 0.07238 Eigenvalues --- 0.07757 0.08103 0.08565 0.09026 0.09801 Eigenvalues --- 0.11022 0.15513 0.15751 0.16486 0.19386 Eigenvalues --- 0.20818 0.31005 0.32104 0.32540 0.32638 Eigenvalues --- 0.32820 0.32922 0.33012 0.33170 0.34590 Eigenvalues --- 0.34981 0.41664 0.45162 0.58289 0.93211 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84253706D-03 EMin= 2.05802584D-03 Quartic linear search produced a step of 0.51111. Iteration 1 RMS(Cart)= 0.07167658 RMS(Int)= 0.00300472 Iteration 2 RMS(Cart)= 0.00356986 RMS(Int)= 0.00103692 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00103691 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103691 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54379 0.01265 -0.01313 0.01728 0.00407 2.54786 R2 2.73685 -0.00629 0.03207 0.00102 0.03312 2.76997 R3 2.07011 -0.00075 -0.00226 -0.00895 -0.01121 2.05890 R4 4.15740 0.02454 0.00000 0.00000 0.00000 4.15740 R5 2.05872 -0.00077 0.00142 -0.00221 -0.00079 2.05794 R6 2.03943 0.00124 0.00245 0.00054 0.00299 2.04242 R7 2.53585 0.01435 -0.01431 0.02404 0.00974 2.54559 R8 2.03724 0.00172 0.00305 0.00809 0.01114 2.04837 R9 2.06040 -0.00075 -0.00072 -0.00707 -0.00779 2.05260 R10 4.15740 0.02242 0.00000 0.00000 0.00000 4.15740 R11 2.04796 0.00066 0.00309 0.00441 0.00750 2.05547 R12 2.04717 0.00041 -0.00060 -0.00314 -0.00375 2.04343 R13 2.54759 0.00940 -0.00871 0.00902 0.00043 2.54803 R14 2.04533 0.00052 0.00312 0.00251 0.00563 2.05096 R15 2.05200 -0.00077 0.00057 -0.00717 -0.00660 2.04540 R16 2.06554 -0.00088 -0.00182 -0.00840 -0.01022 2.05532 A1 2.16800 0.00146 -0.00723 -0.02344 -0.03358 2.13442 A2 2.08831 -0.00034 0.01893 0.01450 0.03488 2.12319 A3 2.01089 -0.00096 -0.01183 0.00944 -0.00104 2.00985 A4 1.81363 -0.00003 -0.01426 -0.00819 -0.02498 1.78864 A5 2.07192 0.00070 0.01695 0.00174 0.01938 2.09130 A6 2.20213 -0.00088 0.00293 -0.00549 -0.00486 2.19727 A7 1.78427 0.00015 0.01337 0.01904 0.03403 1.81829 A8 1.34521 0.00072 -0.03498 0.01913 -0.01546 1.32975 A9 1.97669 -0.00011 -0.00940 -0.00434 -0.01341 1.96328 A10 1.92259 -0.00344 0.00750 -0.00852 -0.00416 1.91844 A11 1.35210 0.00259 -0.03216 0.03567 0.00529 1.35739 A12 1.65946 0.00018 -0.01245 -0.03366 -0.04481 1.61465 A13 2.19983 -0.00174 -0.00242 -0.02267 -0.02593 2.17389 A14 2.07649 0.00169 0.01875 0.01723 0.03607 2.11256 A15 1.97283 0.00026 -0.00618 0.00681 -0.00044 1.97238 A16 1.81226 -0.00072 0.01614 -0.00925 0.00459 1.81685 A17 2.14695 0.00006 0.00870 -0.00725 0.00161 2.14856 A18 2.13416 0.00017 0.00601 0.00623 0.01180 2.14596 A19 1.35921 0.00159 -0.03068 0.04432 0.01505 1.37426 A20 1.73226 -0.00098 -0.01322 -0.03652 -0.04894 1.68332 A21 1.97580 -0.00018 -0.00822 0.00189 -0.00710 1.96870 A22 1.67831 0.00018 -0.01356 -0.03303 -0.04867 1.62965 A23 1.48481 0.00037 -0.02263 -0.00649 -0.02922 1.45560 A24 1.77089 0.00028 0.01479 0.05043 0.06663 1.83751 A25 2.16258 -0.00030 0.00011 -0.00739 -0.00988 2.15269 A26 2.11680 0.00016 0.01386 0.00637 0.02154 2.13833 A27 1.97514 -0.00008 -0.00815 -0.00114 -0.00859 1.96654 A28 2.13475 0.00194 -0.00248 -0.01520 -0.02047 2.11428 A29 2.03207 -0.00153 -0.00911 0.00524 -0.00277 2.02931 A30 2.10336 -0.00031 0.01332 0.01203 0.02659 2.12995 D1 -0.84510 -0.00227 -0.02971 -0.02646 -0.05481 -0.89991 D2 -2.81061 -0.00278 -0.04497 -0.04529 -0.08924 -2.89985 D3 0.62116 -0.00155 -0.08321 -0.00929 -0.09236 0.52880 D4 2.09595 -0.00142 -0.03161 -0.02212 -0.05309 2.04285 D5 0.13044 -0.00193 -0.04687 -0.04096 -0.08753 0.04291 D6 -2.72098 -0.00069 -0.08511 -0.00495 -0.09065 -2.81162 D7 0.04756 0.00029 -0.00768 -0.04552 -0.05292 -0.00537 D8 3.01718 0.00085 0.00444 -0.03063 -0.02689 2.99029 D9 -2.90150 -0.00058 -0.00898 -0.05042 -0.05861 -2.96011 D10 0.06812 -0.00002 0.00314 -0.03554 -0.03258 0.03555 D11 0.24664 0.00026 0.06171 0.05548 0.11727 0.36390 D12 -1.91910 0.00128 0.07396 0.06902 0.14324 -1.77586 D13 2.40062 0.00104 0.07919 0.05504 0.13438 2.53500 D14 2.41197 0.00109 0.08065 0.06239 0.14305 2.55502 D15 0.24623 0.00212 0.09290 0.07593 0.16902 0.41526 D16 -1.71723 0.00188 0.09813 0.06195 0.16016 -1.55707 D17 -1.92704 0.00106 0.06439 0.05755 0.12099 -1.80605 D18 2.19041 0.00209 0.07663 0.07109 0.14696 2.33737 D19 0.22694 0.00185 0.08187 0.05711 0.13810 0.36505 D20 0.62403 -0.00254 -0.03863 -0.01769 -0.05725 0.56678 D21 2.09674 -0.00106 -0.06380 0.02864 -0.03585 2.06089 D22 -1.30582 -0.00081 -0.03684 0.03318 -0.00370 -1.30952 D23 2.17610 -0.00230 -0.07558 0.01403 -0.06249 2.11361 D24 -2.63438 -0.00083 -0.10076 0.06036 -0.04110 -2.67547 D25 0.24625 -0.00058 -0.07380 0.06490 -0.00895 0.23730 D26 -1.26309 -0.00131 -0.03835 0.02148 -0.01692 -1.28001 D27 0.20963 0.00016 -0.06353 0.06781 0.00448 0.21410 D28 3.09025 0.00042 -0.03657 0.07235 0.03662 3.12687 D29 -1.34970 0.00050 0.01507 -0.04116 -0.02606 -1.37576 D30 0.80809 0.00023 0.01279 -0.04801 -0.03378 0.77431 D31 2.77456 0.00021 0.00066 -0.05081 -0.04971 2.72485 D32 2.81469 0.00011 0.01216 -0.04156 -0.02980 2.78489 D33 -1.31071 -0.00016 0.00987 -0.04842 -0.03751 -1.34822 D34 0.65576 -0.00018 -0.00226 -0.05122 -0.05344 0.60231 D35 0.86129 -0.00001 0.02243 -0.05352 -0.03171 0.82958 D36 3.01908 -0.00029 0.02015 -0.06037 -0.03942 2.97966 D37 -1.29764 -0.00031 0.00802 -0.06317 -0.05535 -1.35299 D38 1.01485 0.00178 0.01799 0.07398 0.09105 1.10589 D39 -1.94792 0.00130 0.00787 0.05930 0.06666 -1.88126 D40 -0.52442 0.00124 0.05451 0.10455 0.15874 -0.36567 D41 2.79600 0.00076 0.04440 0.08987 0.13436 2.93036 D42 2.88982 0.00228 0.03110 0.11474 0.14516 3.03497 D43 -0.07295 0.00180 0.02099 0.10006 0.12078 0.04782 Item Value Threshold Converged? Maximum Force 0.015182 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.316509 0.001800 NO RMS Displacement 0.072421 0.001200 NO Predicted change in Energy=-2.591948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725511 1.249986 -0.325967 2 6 0 -1.483383 0.402432 0.398684 3 6 0 -0.578865 -1.550951 -0.055347 4 6 0 0.679136 -1.380567 -0.505890 5 6 0 1.395207 0.402431 0.565632 6 6 0 0.738230 1.253286 -0.248308 7 1 0 -1.147731 1.845403 -1.134833 8 1 0 -2.536336 0.272417 0.153054 9 1 0 -1.461824 -1.555109 -0.684092 10 1 0 1.552580 -1.777339 0.006724 11 1 0 0.934029 -0.080469 1.421230 12 1 0 1.257575 1.871469 -0.977048 13 1 0 2.474289 0.318173 0.570430 14 1 0 0.904072 -1.022596 -1.501152 15 1 0 -0.769149 -1.925508 0.946306 16 1 0 -1.233133 0.001779 1.370786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348271 0.000000 3 C 2.817798 2.200000 0.000000 4 C 2.987509 2.945136 1.347066 0.000000 5 C 2.451682 2.883427 2.845747 2.200000 0.000000 6 C 1.465804 2.465383 3.104145 2.647077 1.348358 7 H 1.089521 2.132253 3.608894 3.760304 3.382349 8 H 2.112863 1.089013 2.683243 3.675027 3.955270 9 H 2.922151 2.237149 1.083953 2.155442 3.681902 10 H 3.803298 3.757939 2.144333 1.087707 2.255780 11 H 2.752613 2.668833 2.575158 2.338592 1.085323 12 H 2.177792 3.400523 3.991867 3.336512 2.134684 13 H 3.451163 3.962293 3.634140 2.695692 1.082377 14 H 3.033353 3.367495 2.137432 1.081335 2.558029 15 H 3.421161 2.495861 1.086190 2.122113 3.201352 16 H 2.166719 1.080801 2.207462 3.014890 2.777943 6 7 8 9 10 6 C 0.000000 7 H 2.166421 0.000000 8 H 3.441799 2.461943 0.000000 9 H 3.594055 3.444605 2.279307 0.000000 10 H 3.148475 4.660374 4.576259 3.100523 0.000000 11 H 2.145832 3.817874 3.711634 3.513837 2.294079 12 H 1.087626 2.410617 4.269410 4.384335 3.790598 13 H 2.135103 4.284785 5.028187 4.536077 2.357644 14 H 2.603221 3.545349 4.031112 2.559027 1.806624 15 H 3.715377 4.323683 2.929688 1.809749 2.509023 16 H 2.841479 3.111972 1.804011 2.588190 3.575769 11 12 13 14 15 11 H 0.000000 12 H 3.109096 0.000000 13 H 1.804211 2.507550 0.000000 14 H 3.070637 2.962306 2.924841 0.000000 15 H 2.555491 4.714226 3.961727 3.099189 0.000000 16 H 2.169308 3.900216 3.806002 3.723576 2.027289 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 1.249716 0.719488 -0.310591 2 6 0 0.399782 1.491279 0.396364 3 6 0 -1.553380 0.585562 -0.056222 4 6 0 -1.383954 -0.679920 -0.485683 5 6 0 0.389734 -1.384295 0.608798 6 6 0 1.247954 -0.742844 -0.209781 7 1 0 1.851742 1.127059 -1.122075 8 1 0 0.274657 2.540598 0.133264 9 1 0 -1.550664 1.458466 -0.698861 10 1 0 -1.786798 -1.543943 0.038039 11 1 0 -0.097338 -0.908181 1.453784 12 1 0 1.869291 -1.275515 -0.926113 13 1 0 0.302091 -2.462907 0.630097 14 1 0 -1.020156 -0.921657 -1.474875 15 1 0 -1.933914 0.792803 0.939798 16 1 0 -0.008022 1.257653 1.369630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3157459 3.8369428 2.4420226 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 143.9484811803 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.003838 -0.000990 0.007801 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114983764105 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020438542 0.001921879 -0.004159453 2 6 -0.017279793 0.020596908 0.007105469 3 6 0.000671351 -0.025137146 -0.005445395 4 6 0.001914463 -0.019937562 -0.008147296 5 6 0.009794760 0.016083026 0.012542171 6 6 -0.018820830 0.006488979 0.000094600 7 1 -0.000932990 -0.000901100 -0.000223827 8 1 0.000710756 0.000517482 0.002364360 9 1 0.002123508 0.001447910 -0.002054725 10 1 -0.001461001 0.000503938 -0.000110711 11 1 0.001133775 0.001694262 0.001500086 12 1 0.000332401 0.000182670 0.000080758 13 1 -0.000032584 -0.000105409 -0.001083182 14 1 -0.001051166 -0.001898267 -0.001977593 15 1 -0.000160173 -0.002962700 -0.001604204 16 1 0.002618981 0.001505129 0.001118942 ------------------------------------------------------------------- Cartesian Forces: Max 0.025137146 RMS 0.008303180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027821902 RMS 0.004588931 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -2.32D-03 DEPred=-2.59D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 5.0454D+00 1.8252D+00 Trust test= 8.95D-01 RLast= 6.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.01059 0.01338 0.01843 0.02286 Eigenvalues --- 0.02585 0.03553 0.04357 0.04528 0.04737 Eigenvalues --- 0.05257 0.06006 0.06359 0.06883 0.07315 Eigenvalues --- 0.07826 0.08188 0.08738 0.09111 0.09749 Eigenvalues --- 0.10921 0.15575 0.15799 0.16498 0.19216 Eigenvalues --- 0.20528 0.31013 0.32139 0.32502 0.32643 Eigenvalues --- 0.32779 0.32911 0.33041 0.33158 0.34546 Eigenvalues --- 0.34982 0.41467 0.45105 0.59377 0.82634 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17137712D-03 EMin= 2.02294430D-03 Quartic linear search produced a step of 0.04619. Iteration 1 RMS(Cart)= 0.06703688 RMS(Int)= 0.00265595 Iteration 2 RMS(Cart)= 0.00308703 RMS(Int)= 0.00073853 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00073853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073853 Iteration 1 RMS(Cart)= 0.00006338 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54786 0.00634 0.00019 -0.00345 -0.00321 2.54466 R2 2.76997 -0.01370 0.00153 0.00655 0.00877 2.77874 R3 2.05890 0.00004 -0.00052 -0.00270 -0.00322 2.05568 R4 4.15740 0.02782 0.00000 0.00000 0.00000 4.15740 R5 2.05794 -0.00128 -0.00004 -0.00617 -0.00620 2.05173 R6 2.04242 0.00105 0.00014 0.00729 0.00743 2.04984 R7 2.54559 0.00510 0.00045 0.00014 0.00008 2.54567 R8 2.04837 -0.00054 0.00051 0.00562 0.00613 2.05451 R9 2.05260 -0.00043 -0.00036 -0.00539 -0.00575 2.04685 R10 4.15740 0.02559 0.00000 0.00000 0.00000 4.15740 R11 2.05547 -0.00141 0.00035 0.00047 0.00082 2.05629 R12 2.04343 0.00097 -0.00017 0.00228 0.00211 2.04553 R13 2.54803 0.00635 0.00002 0.00072 0.00142 2.54945 R14 2.05096 -0.00005 0.00026 0.00320 0.00346 2.05442 R15 2.04540 -0.00003 -0.00030 -0.00231 -0.00261 2.04279 R16 2.05532 0.00021 -0.00047 -0.00064 -0.00111 2.05421 A1 2.13442 0.00235 -0.00155 0.00250 -0.00042 2.13400 A2 2.12319 -0.00233 0.00161 0.01163 0.01321 2.13640 A3 2.00985 0.00018 -0.00005 -0.00443 -0.00462 2.00523 A4 1.78864 0.00053 -0.00115 -0.00859 -0.01101 1.77763 A5 2.09130 0.00106 0.00090 0.02404 0.02550 2.11680 A6 2.19727 -0.00173 -0.00022 -0.01806 -0.01888 2.17839 A7 1.81829 -0.00100 0.00157 0.01203 0.01427 1.83256 A8 1.32975 0.00145 -0.00071 -0.00548 -0.00625 1.32350 A9 1.96328 0.00029 -0.00062 -0.00718 -0.00771 1.95557 A10 1.91844 -0.00424 -0.00019 0.01149 0.00826 1.92670 A11 1.35739 0.00349 0.00024 -0.01533 -0.01307 1.34432 A12 1.61465 0.00154 -0.00207 -0.00824 -0.00985 1.60480 A13 2.17389 -0.00182 -0.00120 -0.01918 -0.02084 2.15306 A14 2.11256 0.00082 0.00167 0.02197 0.02427 2.13684 A15 1.97238 0.00092 -0.00002 -0.00116 -0.00129 1.97109 A16 1.81685 -0.00062 0.00021 0.05169 0.04892 1.86577 A17 2.14856 0.00074 0.00007 0.01062 0.01042 2.15898 A18 2.14596 -0.00144 0.00055 -0.00695 -0.00580 2.14017 A19 1.37426 0.00191 0.00070 -0.01565 -0.01329 1.36097 A20 1.68332 -0.00001 -0.00226 -0.02477 -0.02633 1.65699 A21 1.96870 0.00053 -0.00033 -0.00709 -0.00777 1.96093 A22 1.62965 0.00115 -0.00225 0.02320 0.01901 1.64866 A23 1.45560 0.00137 -0.00135 0.00196 0.00099 1.45659 A24 1.83751 -0.00134 0.00308 -0.00054 0.00360 1.84111 A25 2.15269 -0.00018 -0.00046 -0.00159 -0.00234 2.15036 A26 2.13833 -0.00002 0.00099 0.00281 0.00393 2.14226 A27 1.96654 -0.00011 -0.00040 -0.00784 -0.00834 1.95821 A28 2.11428 0.00231 -0.00095 0.02061 0.01936 2.13363 A29 2.02931 -0.00091 -0.00013 -0.01792 -0.01810 2.01120 A30 2.12995 -0.00142 0.00123 0.00044 0.00168 2.13162 D1 -0.89991 -0.00262 -0.00253 -0.03608 -0.03796 -0.93787 D2 -2.89985 -0.00228 -0.00412 -0.05708 -0.06096 -2.96082 D3 0.52880 -0.00066 -0.00427 -0.05105 -0.05527 0.47353 D4 2.04285 -0.00131 -0.00245 0.02416 0.02229 2.06515 D5 0.04291 -0.00098 -0.00404 0.00315 -0.00071 0.04219 D6 -2.81162 0.00065 -0.00419 0.00919 0.00498 -2.80665 D7 -0.00537 0.00078 -0.00244 0.02260 0.02027 0.01490 D8 2.99029 0.00053 -0.00124 0.04601 0.04426 3.03454 D9 -2.96011 -0.00016 -0.00271 -0.03566 -0.03766 -2.99777 D10 0.03555 -0.00041 -0.00150 -0.01225 -0.01367 0.02188 D11 0.36390 -0.00081 0.00542 0.10577 0.11070 0.47460 D12 -1.77586 0.00000 0.00662 0.13094 0.13703 -1.63883 D13 2.53500 -0.00045 0.00621 0.12966 0.13544 2.67043 D14 2.55502 0.00018 0.00661 0.13426 0.14079 2.69581 D15 0.41526 0.00099 0.00781 0.15943 0.16712 0.58238 D16 -1.55707 0.00054 0.00740 0.15815 0.16553 -1.39154 D17 -1.80605 0.00091 0.00559 0.12375 0.12911 -1.67694 D18 2.33737 0.00172 0.00679 0.14891 0.15543 2.49281 D19 0.36505 0.00127 0.00638 0.14763 0.15384 0.51889 D20 0.56678 -0.00319 -0.00264 -0.10793 -0.11213 0.45465 D21 2.06089 -0.00111 -0.00166 -0.09193 -0.09450 1.96639 D22 -1.30952 -0.00203 -0.00017 -0.11219 -0.11267 -1.42220 D23 2.11361 -0.00229 -0.00289 -0.12610 -0.13024 1.98337 D24 -2.67547 -0.00021 -0.00190 -0.11010 -0.11261 -2.78808 D25 0.23730 -0.00113 -0.00041 -0.13037 -0.13078 0.10652 D26 -1.28001 -0.00253 -0.00078 -0.11770 -0.11906 -1.39907 D27 0.21410 -0.00046 0.00021 -0.10170 -0.10144 0.11267 D28 3.12687 -0.00137 0.00169 -0.12197 -0.11961 3.00727 D29 -1.37576 0.00163 -0.00120 0.11451 0.11350 -1.26227 D30 0.77431 0.00133 -0.00156 0.11058 0.10939 0.88369 D31 2.72485 0.00158 -0.00230 0.10295 0.10093 2.82578 D32 2.78489 0.00049 -0.00138 0.11032 0.10876 2.89365 D33 -1.34822 0.00019 -0.00173 0.10639 0.10464 -1.24358 D34 0.60231 0.00044 -0.00247 0.09876 0.09619 0.69850 D35 0.82958 -0.00013 -0.00146 0.11402 0.11222 0.94181 D36 2.97966 -0.00043 -0.00182 0.11009 0.10811 3.08777 D37 -1.35299 -0.00018 -0.00256 0.10246 0.09966 -1.25334 D38 1.10589 0.00075 0.00421 -0.03943 -0.03611 1.06978 D39 -1.88126 0.00095 0.00308 -0.06281 -0.06023 -1.94149 D40 -0.36567 -0.00164 0.00733 -0.05699 -0.04968 -0.41535 D41 2.93036 -0.00145 0.00621 -0.08037 -0.07381 2.85655 D42 3.03497 -0.00009 0.00670 -0.02295 -0.01688 3.01809 D43 0.04782 0.00011 0.00558 -0.04632 -0.04101 0.00682 Item Value Threshold Converged? Maximum Force 0.015102 0.000450 NO RMS Force 0.002176 0.000300 NO Maximum Displacement 0.232951 0.001800 NO RMS Displacement 0.066553 0.001200 NO Predicted change in Energy=-2.315838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743300 1.235875 -0.329832 2 6 0 -1.485086 0.394129 0.414802 3 6 0 -0.601368 -1.555782 -0.092039 4 6 0 0.687903 -1.407186 -0.453152 5 6 0 1.421751 0.417880 0.532038 6 6 0 0.725602 1.254584 -0.265086 7 1 0 -1.175199 1.859113 -1.109821 8 1 0 -2.549705 0.274459 0.238522 9 1 0 -1.430908 -1.474852 -0.790118 10 1 0 1.525519 -1.785298 0.129496 11 1 0 1.001761 -0.043254 1.422467 12 1 0 1.213098 1.903760 -0.987978 13 1 0 2.500069 0.346750 0.505194 14 1 0 0.983589 -1.101135 -1.448440 15 1 0 -0.892422 -1.977303 0.862326 16 1 0 -1.182119 -0.016904 1.371830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346574 0.000000 3 C 2.805358 2.200000 0.000000 4 C 3.008209 2.952959 1.347109 0.000000 5 C 2.469691 2.909297 2.894447 2.200000 0.000000 6 C 1.470447 2.467747 3.112709 2.668673 1.349112 7 H 1.087817 2.136979 3.609248 3.817207 3.393671 8 H 2.123781 1.085729 2.693524 3.713280 3.984869 9 H 2.834203 2.224378 1.087199 2.146505 3.669904 10 H 3.806048 3.727606 2.150675 1.088140 2.242053 11 H 2.784233 2.718658 2.674227 2.340249 1.087152 12 H 2.169498 3.395140 4.007920 3.394736 2.135842 13 H 3.465148 3.986462 3.687171 2.697900 1.080995 14 H 3.113686 3.435381 2.135092 1.082450 2.534105 15 H 3.430450 2.485000 1.083146 2.133762 3.346847 16 H 2.158164 1.084731 2.201893 2.959802 2.770276 6 7 8 9 10 6 C 0.000000 7 H 2.166120 0.000000 8 H 3.455706 2.493677 0.000000 9 H 3.517957 3.359005 2.317304 0.000000 10 H 3.168035 4.702288 4.567487 3.111677 0.000000 11 H 2.146738 3.843258 3.757070 3.586486 2.231773 12 H 1.087039 2.391820 4.279908 4.294757 3.867234 13 H 2.136873 4.289885 5.057327 4.522018 2.374137 14 H 2.648829 3.679415 4.149972 2.530386 1.803234 15 H 3.786048 4.322894 2.864639 1.809142 2.533840 16 H 2.817017 3.110961 1.799880 2.619452 3.464379 11 12 13 14 15 11 H 0.000000 12 H 3.105763 0.000000 13 H 1.799561 2.511998 0.000000 14 H 3.059665 3.048621 2.865793 0.000000 15 H 2.764459 4.787430 4.127683 3.102697 0.000000 16 H 2.184626 3.872301 3.800239 3.717496 2.046139 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 1.207259 0.788344 -0.309770 2 6 0 0.330072 1.506403 0.417001 3 6 0 -1.578438 0.537898 -0.092498 4 6 0 -1.375234 -0.749441 -0.433330 5 6 0 0.469127 -1.395144 0.577313 6 6 0 1.284182 -0.677536 -0.223205 7 1 0 1.819454 1.233622 -1.090982 8 1 0 0.169422 2.562706 0.224067 9 1 0 -1.524722 1.359865 -0.802066 10 1 0 -1.724557 -1.593072 0.158538 11 1 0 -0.016152 -0.981208 1.457687 12 1 0 1.958594 -1.148952 -0.933548 13 1 0 0.441448 -2.475724 0.565811 14 1 0 -1.048971 -1.046926 -1.421639 15 1 0 -2.019533 0.825529 0.854027 16 1 0 -0.076792 1.201013 1.375041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2801506 3.8307445 2.4074625 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 143.6888798795 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.001923 -0.001561 -0.022275 Ang= -2.57 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) = 0.113032652750 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022976346 0.004903854 -0.000642337 2 6 -0.014352725 0.020073955 0.011421351 3 6 0.001021961 -0.023279174 -0.009030451 4 6 0.001793762 -0.021470360 -0.007550341 5 6 0.006118861 0.018828468 0.013376027 6 6 -0.020168531 0.005403814 -0.000264443 7 1 -0.001565734 -0.001925232 -0.001326627 8 1 0.000434478 0.000318697 0.000319256 9 1 0.002581819 -0.001370159 -0.001380475 10 1 -0.002700568 -0.001654623 -0.000551326 11 1 0.000035219 0.000315032 -0.000711046 12 1 0.001491003 -0.001091185 -0.001308035 13 1 0.000546153 0.000187386 -0.001597748 14 1 -0.001031570 0.000333409 -0.000764907 15 1 0.000978295 -0.001163819 -0.000230996 16 1 0.001841229 0.001589938 0.000242099 ------------------------------------------------------------------- Cartesian Forces: Max 0.023279174 RMS 0.008529633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027962262 RMS 0.004648605 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -1.95D-03 DEPred=-2.32D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 5.0454D+00 2.0023D+00 Trust test= 8.43D-01 RLast= 6.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.01079 0.01522 0.01886 0.02200 Eigenvalues --- 0.02651 0.03562 0.04199 0.04390 0.04635 Eigenvalues --- 0.05094 0.06043 0.06401 0.06867 0.07331 Eigenvalues --- 0.07804 0.08253 0.08569 0.08870 0.09819 Eigenvalues --- 0.11154 0.15666 0.15926 0.17143 0.19347 Eigenvalues --- 0.20325 0.31043 0.31762 0.32469 0.32644 Eigenvalues --- 0.32731 0.32880 0.33015 0.33148 0.34571 Eigenvalues --- 0.34983 0.41548 0.45019 0.59822 0.63347 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27580368D-03 EMin= 3.34095083D-03 Quartic linear search produced a step of 0.33005. Iteration 1 RMS(Cart)= 0.05010907 RMS(Int)= 0.00147655 Iteration 2 RMS(Cart)= 0.00175175 RMS(Int)= 0.00073151 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00073151 Iteration 1 RMS(Cart)= 0.00005260 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54466 0.00611 -0.00106 0.00698 0.00607 2.55072 R2 2.77874 -0.01674 0.00290 -0.02727 -0.02371 2.75503 R3 2.05568 0.00047 -0.00106 -0.00193 -0.00299 2.05269 R4 4.15740 0.02796 0.00000 0.00000 0.00000 4.15740 R5 2.05173 -0.00051 -0.00205 -0.00318 -0.00523 2.04650 R6 2.04984 0.00013 0.00245 0.00103 0.00348 2.05333 R7 2.54567 0.00249 0.00003 0.00321 0.00265 2.54832 R8 2.05451 -0.00119 0.00202 -0.00230 -0.00027 2.05424 R9 2.04685 -0.00001 -0.00190 -0.00240 -0.00430 2.04255 R10 4.15740 0.02501 0.00000 0.00000 0.00000 4.15740 R11 2.05629 -0.00180 0.00027 -0.00643 -0.00616 2.05012 R12 2.04553 0.00052 0.00070 0.00272 0.00341 2.04895 R13 2.54945 0.00399 0.00047 0.00509 0.00611 2.55556 R14 2.05442 -0.00073 0.00114 -0.00001 0.00113 2.05555 R15 2.04279 0.00057 -0.00086 -0.00088 -0.00175 2.04104 R16 2.05421 0.00089 -0.00037 0.00112 0.00075 2.05496 A1 2.13400 0.00157 -0.00014 -0.01042 -0.01149 2.12251 A2 2.13640 -0.00268 0.00436 -0.00861 -0.00406 2.13234 A3 2.00523 0.00114 -0.00153 0.01812 0.01676 2.02199 A4 1.77763 0.00117 -0.00363 0.00043 -0.00473 1.77290 A5 2.11680 0.00033 0.00842 -0.00402 0.00485 2.12165 A6 2.17839 -0.00115 -0.00623 -0.00978 -0.01658 2.16181 A7 1.83256 -0.00198 0.00471 -0.01214 -0.00657 1.82599 A8 1.32350 0.00166 -0.00206 0.02928 0.02762 1.35112 A9 1.95557 0.00052 -0.00254 0.00945 0.00694 1.96251 A10 1.92670 -0.00422 0.00273 -0.00358 -0.00412 1.92257 A11 1.34432 0.00429 -0.00431 0.04309 0.04070 1.38502 A12 1.60480 0.00119 -0.00325 -0.01569 -0.01789 1.58690 A13 2.15306 -0.00145 -0.00688 -0.01027 -0.01776 2.13530 A14 2.13684 0.00016 0.00801 -0.00825 0.00017 2.13700 A15 1.97109 0.00116 -0.00043 0.01447 0.01427 1.98536 A16 1.86577 -0.00244 0.01615 0.01064 0.02374 1.88950 A17 2.15898 -0.00077 0.00344 -0.00540 -0.00300 2.15598 A18 2.14017 -0.00026 -0.00191 -0.01246 -0.01393 2.12624 A19 1.36097 0.00368 -0.00439 0.04195 0.03901 1.39998 A20 1.65699 -0.00025 -0.00869 -0.03054 -0.03814 1.61885 A21 1.96093 0.00093 -0.00256 0.01386 0.01169 1.97262 A22 1.64866 0.00287 0.00627 0.01107 0.01621 1.66486 A23 1.45659 0.00019 0.00033 0.00143 0.00185 1.45844 A24 1.84111 -0.00276 0.00119 -0.00438 -0.00235 1.83876 A25 2.15036 0.00016 -0.00077 -0.00141 -0.00251 2.14785 A26 2.14226 -0.00087 0.00130 -0.00757 -0.00608 2.13618 A27 1.95821 0.00058 -0.00275 0.00673 0.00390 1.96211 A28 2.13363 0.00055 0.00639 -0.00591 0.00008 2.13371 A29 2.01120 0.00112 -0.00597 0.01047 0.00456 2.01576 A30 2.13162 -0.00169 0.00055 -0.00674 -0.00604 2.12558 D1 -0.93787 -0.00293 -0.01253 -0.02419 -0.03602 -0.97389 D2 -2.96082 -0.00148 -0.02012 -0.00682 -0.02645 -2.98727 D3 0.47353 -0.00024 -0.01824 0.01089 -0.00738 0.46615 D4 2.06515 -0.00251 0.00736 -0.03107 -0.02334 2.04181 D5 0.04219 -0.00105 -0.00024 -0.01369 -0.01377 0.02842 D6 -2.80665 0.00019 0.00164 0.00402 0.00531 -2.80134 D7 0.01490 0.00040 0.00669 -0.00948 -0.00286 0.01204 D8 3.03454 0.00015 0.01461 -0.02951 -0.01539 3.01916 D9 -2.99777 0.00029 -0.01243 -0.00129 -0.01341 -3.01118 D10 0.02188 0.00004 -0.00451 -0.02133 -0.02594 -0.00406 D11 0.47460 -0.00009 0.03654 0.07348 0.10980 0.58440 D12 -1.63883 0.00000 0.04523 0.07157 0.11622 -1.52261 D13 2.67043 -0.00065 0.04470 0.05563 0.10032 2.77076 D14 2.69581 -0.00007 0.04647 0.06345 0.10994 2.80575 D15 0.58238 0.00003 0.05516 0.06154 0.11636 0.69874 D16 -1.39154 -0.00062 0.05463 0.04560 0.10046 -1.29108 D17 -1.67694 0.00115 0.04261 0.08117 0.12363 -1.55332 D18 2.49281 0.00124 0.05130 0.07926 0.13005 2.62286 D19 0.51889 0.00059 0.05078 0.06332 0.11415 0.63304 D20 0.45465 -0.00379 -0.03701 -0.06882 -0.10650 0.34816 D21 1.96639 -0.00105 -0.03119 -0.01170 -0.04354 1.92285 D22 -1.42220 -0.00146 -0.03719 -0.03090 -0.06793 -1.49012 D23 1.98337 -0.00166 -0.04299 -0.02098 -0.06487 1.91849 D24 -2.78808 0.00108 -0.03717 0.03614 -0.00191 -2.79000 D25 0.10652 0.00067 -0.04317 0.01694 -0.02630 0.08021 D26 -1.39907 -0.00220 -0.03930 -0.04071 -0.08000 -1.47907 D27 0.11267 0.00054 -0.03348 0.01641 -0.01704 0.09562 D28 3.00727 0.00013 -0.03948 -0.00279 -0.04143 2.96583 D29 -1.26227 0.00051 0.03746 0.04091 0.07916 -1.18311 D30 0.88369 0.00043 0.03610 0.03856 0.07539 0.95908 D31 2.82578 0.00112 0.03331 0.04598 0.07993 2.90571 D32 2.89365 0.00034 0.03589 0.03777 0.07312 2.96676 D33 -1.24358 0.00026 0.03454 0.03542 0.06935 -1.17423 D34 0.69850 0.00095 0.03175 0.04284 0.07390 0.77240 D35 0.94181 -0.00069 0.03704 0.01733 0.05457 0.99637 D36 3.08777 -0.00077 0.03568 0.01498 0.05080 3.13857 D37 -1.25334 -0.00008 0.03289 0.02239 0.05535 -1.19799 D38 1.06978 0.00221 -0.01192 0.01096 -0.00177 1.06801 D39 -1.94149 0.00226 -0.01988 0.03118 0.01077 -1.93072 D40 -0.41535 0.00011 -0.01640 0.00208 -0.01440 -0.42975 D41 2.85655 0.00016 -0.02436 0.02231 -0.00186 2.85470 D42 3.01809 0.00058 -0.00557 0.01098 0.00492 3.02301 D43 0.00682 0.00063 -0.01353 0.03120 0.01746 0.02428 Item Value Threshold Converged? Maximum Force 0.018060 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.186075 0.001800 NO RMS Displacement 0.050035 0.001200 NO Predicted change in Energy=-1.329532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748585 1.237580 -0.325040 2 6 0 -1.466089 0.390839 0.443163 3 6 0 -0.616554 -1.555183 -0.132413 4 6 0 0.695240 -1.423918 -0.416056 5 6 0 1.419789 0.432249 0.516508 6 6 0 0.708458 1.261095 -0.280900 7 1 0 -1.209312 1.856035 -1.089989 8 1 0 -2.534430 0.272608 0.310982 9 1 0 -1.389244 -1.441858 -0.888585 10 1 0 1.486364 -1.827265 0.207157 11 1 0 1.015046 -0.010257 1.424015 12 1 0 1.189055 1.894244 -1.022968 13 1 0 2.497336 0.371967 0.473937 14 1 0 1.040489 -1.126162 -1.399802 15 1 0 -0.969207 -2.000761 0.787033 16 1 0 -1.119169 -0.006376 1.393167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349784 0.000000 3 C 2.802510 2.200000 0.000000 4 C 3.029271 2.950075 1.348513 0.000000 5 C 2.461423 2.887107 2.918505 2.200000 0.000000 6 C 1.457900 2.451584 3.115947 2.688444 1.352345 7 H 1.086235 2.136186 3.592315 3.852220 3.394138 8 H 2.127190 1.082960 2.686199 3.719886 3.962773 9 H 2.812013 2.266768 1.087055 2.137447 3.657489 10 H 3.830339 3.700360 2.147464 1.084879 2.281563 11 H 2.779691 2.697959 2.733383 2.342344 1.087748 12 H 2.161657 3.385197 3.993978 3.409163 2.135569 13 H 3.453064 3.963590 3.711857 2.695337 1.080072 14 H 3.153280 3.461321 2.129818 1.084256 2.498951 15 H 3.431068 2.466757 1.080872 2.133203 3.420529 16 H 2.153368 1.086574 2.231326 2.928274 2.721623 6 7 8 9 10 6 C 0.000000 7 H 2.164815 0.000000 8 H 3.441475 2.495176 0.000000 9 H 3.474995 3.308934 2.385331 0.000000 10 H 3.222003 4.745099 4.537293 3.101340 0.000000 11 H 2.148736 3.840708 3.730635 3.630181 2.237052 12 H 1.087436 2.399608 4.274748 4.218444 3.930805 13 H 2.135513 4.288073 5.035385 4.500215 2.435129 14 H 2.657288 3.748479 4.202783 2.502920 1.809051 15 H 3.820306 4.296015 2.800849 1.815627 2.529069 16 H 2.783739 3.105281 1.803308 2.709232 3.392795 11 12 13 14 15 11 H 0.000000 12 H 3.105661 0.000000 13 H 1.801646 2.503928 0.000000 14 H 3.036418 3.047447 2.806723 0.000000 15 H 2.881859 4.806794 4.212456 3.096134 0.000000 16 H 2.134441 3.844212 3.750632 3.703879 2.089846 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 1.212772 0.782856 -0.311942 2 6 0 0.339656 1.484876 0.440888 3 6 0 -1.574930 0.562141 -0.127374 4 6 0 -1.399406 -0.749195 -0.388289 5 6 0 0.475617 -1.396432 0.563222 6 6 0 1.283993 -0.671674 -0.243060 7 1 0 1.818975 1.250796 -1.082302 8 1 0 0.186922 2.546371 0.290210 9 1 0 -1.483874 1.325336 -0.896095 10 1 0 -1.779156 -1.542599 0.246739 11 1 0 0.016208 -0.991302 1.462115 12 1 0 1.935736 -1.143547 -0.974555 13 1 0 0.450977 -2.475944 0.538674 14 1 0 -1.086301 -1.100921 -1.364949 15 1 0 -2.035748 0.915316 0.784328 16 1 0 -0.049954 1.141063 1.395162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3116466 3.8023307 2.4035770 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 143.6728364406 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000158 -0.002545 0.003110 Ang= -0.46 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) = 0.111058216235 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0053 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 0.015170096 0.003411028 0.001050245 2 6 -0.011977938 0.019176858 0.011992152 3 6 0.000796377 -0.020303811 -0.009593674 4 6 0.001652064 -0.020004034 -0.008607364 5 6 0.004965339 0.019120855 0.011997373 6 6 -0.012310270 0.003553338 -0.000490965 7 1 -0.001457603 -0.001420986 -0.002133075 8 1 -0.000242053 -0.000459705 -0.000221979 9 1 0.001389667 -0.000985303 -0.000006698 10 1 -0.001488957 -0.000943760 0.000138537 11 1 0.000029834 -0.000041641 -0.001338260 12 1 0.001727366 -0.000619990 -0.001162332 13 1 0.000843389 -0.000564689 -0.001589673 14 1 -0.000152554 0.000285215 0.000120076 15 1 0.000087290 -0.000972176 0.000488402 16 1 0.000967954 0.000768803 -0.000642766 ------------------------------------------------------------------- Cartesian Forces: Max 0.020303811 RMS 0.007369378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024667279 RMS 0.003913036 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.97D-03 DEPred=-1.33D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 5.0454D+00 1.3551D+00 Trust test= 1.49D+00 RLast= 4.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01101 0.01526 0.01920 0.02124 Eigenvalues --- 0.02616 0.03405 0.04058 0.04534 0.04726 Eigenvalues --- 0.04974 0.06106 0.06188 0.06466 0.07305 Eigenvalues --- 0.07843 0.08368 0.08568 0.08923 0.09747 Eigenvalues --- 0.11063 0.15223 0.15843 0.17018 0.19435 Eigenvalues --- 0.20075 0.30899 0.31154 0.32577 0.32644 Eigenvalues --- 0.32803 0.32836 0.32991 0.33199 0.34639 Eigenvalues --- 0.34982 0.41275 0.44966 0.51502 0.62029 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06432473D-03 EMin= 2.31870312D-03 Quartic linear search produced a step of 1.72620. Iteration 1 RMS(Cart)= 0.10006902 RMS(Int)= 0.01119732 Iteration 2 RMS(Cart)= 0.01328610 RMS(Int)= 0.00330223 Iteration 3 RMS(Cart)= 0.00011681 RMS(Int)= 0.00330085 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00330085 Iteration 1 RMS(Cart)= 0.00019734 RMS(Int)= 0.00002483 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00002608 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55072 0.00528 0.01047 0.00368 0.01495 2.56567 R2 2.75503 -0.00922 -0.04093 0.00229 -0.03602 2.71902 R3 2.05269 0.00131 -0.00516 0.00686 0.00170 2.05438 R4 4.15740 0.02467 0.00000 0.00000 0.00000 4.15740 R5 2.04650 0.00032 -0.00903 0.00359 -0.00544 2.04106 R6 2.05333 -0.00053 0.00601 -0.00353 0.00248 2.05581 R7 2.54832 0.00435 0.00458 0.01023 0.01225 2.56057 R8 2.05424 -0.00109 -0.00047 -0.00428 -0.00475 2.04949 R9 2.04255 0.00079 -0.00742 0.00570 -0.00171 2.04084 R10 4.15740 0.02246 0.00000 0.00000 0.00000 4.15740 R11 2.05012 -0.00066 -0.01064 0.00045 -0.01019 2.03993 R12 2.04895 -0.00008 0.00589 -0.00153 0.00436 2.05331 R13 2.55556 0.00247 0.01055 -0.00578 0.00668 2.56224 R14 2.05555 -0.00111 0.00195 -0.00476 -0.00281 2.05274 R15 2.04104 0.00094 -0.00301 0.00423 0.00122 2.04226 R16 2.05496 0.00120 0.00130 0.00505 0.00635 2.06131 A1 2.12251 0.00185 -0.01984 0.00848 -0.01448 2.10803 A2 2.13234 -0.00227 -0.00700 -0.00939 -0.01507 2.11727 A3 2.02199 0.00042 0.02893 -0.00403 0.02600 2.04799 A4 1.77290 0.00042 -0.00817 -0.00835 -0.02377 1.74913 A5 2.12165 0.00058 0.00837 0.00264 0.01221 2.13386 A6 2.16181 -0.00082 -0.02861 0.00514 -0.02503 2.13678 A7 1.82599 -0.00183 -0.01133 -0.02409 -0.03098 1.79502 A8 1.35112 0.00127 0.04768 -0.00196 0.04747 1.39859 A9 1.96251 0.00024 0.01198 0.00269 0.01529 1.97780 A10 1.92257 -0.00303 -0.00712 0.00523 -0.01717 1.90540 A11 1.38502 0.00291 0.07026 0.00927 0.08688 1.47190 A12 1.58690 0.00062 -0.03089 -0.01511 -0.03994 1.54696 A13 2.13530 -0.00067 -0.03066 0.01269 -0.01992 2.11538 A14 2.13700 0.00026 0.00029 -0.00373 -0.00270 2.13431 A15 1.98536 0.00037 0.02463 -0.00903 0.01703 2.00238 A16 1.88950 -0.00226 0.04098 0.00800 0.03504 1.92455 A17 2.15598 -0.00066 -0.00518 -0.00677 -0.01627 2.13971 A18 2.12624 0.00024 -0.02404 0.01068 -0.01231 2.11393 A19 1.39998 0.00279 0.06733 0.00707 0.08049 1.48047 A20 1.61885 -0.00035 -0.06583 -0.02266 -0.08245 1.53640 A21 1.97262 0.00045 0.02019 -0.00259 0.02050 1.99313 A22 1.66486 0.00242 0.02798 0.00819 0.03203 1.69689 A23 1.45844 -0.00010 0.00320 -0.01629 -0.01306 1.44538 A24 1.83876 -0.00280 -0.00405 -0.02424 -0.02484 1.81392 A25 2.14785 -0.00001 -0.00433 0.00327 -0.00206 2.14579 A26 2.13618 -0.00037 -0.01050 0.00002 -0.00907 2.12711 A27 1.96211 0.00046 0.00673 0.00576 0.01213 1.97423 A28 2.13371 -0.00012 0.00014 -0.00562 -0.00744 2.12628 A29 2.01576 0.00159 0.00786 0.01243 0.02064 2.03640 A30 2.12558 -0.00147 -0.01043 -0.00805 -0.01768 2.10791 D1 -0.97389 -0.00223 -0.06218 -0.00121 -0.05994 -1.03383 D2 -2.98727 -0.00050 -0.04567 0.03481 -0.00818 -2.99545 D3 0.46615 -0.00052 -0.01273 -0.00841 -0.02107 0.44508 D4 2.04181 -0.00224 -0.04028 -0.05025 -0.08873 1.95308 D5 0.02842 -0.00051 -0.02377 -0.01423 -0.03698 -0.00855 D6 -2.80134 -0.00053 0.00917 -0.05744 -0.04987 -2.85121 D7 0.01204 0.00023 -0.00494 -0.01679 -0.02210 -0.01006 D8 3.01916 0.00011 -0.02656 -0.02759 -0.05642 2.96274 D9 -3.01118 0.00044 -0.02315 0.02976 0.00826 -3.00291 D10 -0.00406 0.00031 -0.04478 0.01895 -0.02605 -0.03012 D11 0.58440 -0.00014 0.18953 0.04331 0.23158 0.81598 D12 -1.52261 -0.00035 0.20061 0.02687 0.22484 -1.29778 D13 2.77076 -0.00041 0.17317 0.03369 0.20727 2.97802 D14 2.80575 -0.00012 0.18978 0.03126 0.22130 3.02706 D15 0.69874 -0.00033 0.20086 0.01482 0.21456 0.91329 D16 -1.29108 -0.00039 0.17342 0.02165 0.19699 -1.09409 D17 -1.55332 0.00064 0.21340 0.03710 0.24964 -1.30368 D18 2.62286 0.00043 0.22449 0.02066 0.24289 2.86575 D19 0.63304 0.00037 0.19705 0.02748 0.22532 0.85836 D20 0.34816 -0.00287 -0.18383 -0.05425 -0.23815 0.11001 D21 1.92285 -0.00111 -0.07515 -0.04239 -0.11974 1.80311 D22 -1.49012 -0.00089 -0.11725 -0.03650 -0.15176 -1.64188 D23 1.91849 -0.00143 -0.11199 -0.03480 -0.14920 1.76929 D24 -2.79000 0.00033 -0.00331 -0.02294 -0.03080 -2.82079 D25 0.08021 0.00056 -0.04541 -0.01705 -0.06281 0.01740 D26 -1.47907 -0.00154 -0.13810 -0.03643 -0.17271 -1.65178 D27 0.09562 0.00021 -0.02942 -0.02457 -0.05430 0.04132 D28 2.96583 0.00044 -0.07152 -0.01869 -0.08632 2.87951 D29 -1.18311 0.00044 0.13664 0.04061 0.18074 -1.00237 D30 0.95908 0.00024 0.13014 0.04265 0.17567 1.13475 D31 2.90571 0.00073 0.13798 0.04486 0.18576 3.09147 D32 2.96676 0.00035 0.12621 0.04571 0.16904 3.13580 D33 -1.17423 0.00016 0.11971 0.04776 0.16397 -1.01026 D34 0.77240 0.00065 0.12756 0.04997 0.17405 0.94645 D35 0.99637 -0.00010 0.09419 0.04470 0.14076 1.13714 D36 3.13857 -0.00030 0.08769 0.04675 0.13570 -3.00892 D37 -1.19799 0.00019 0.09554 0.04896 0.14578 -1.05221 D38 1.06801 0.00203 -0.00306 0.00712 0.00063 1.06864 D39 -1.93072 0.00192 0.01859 0.01703 0.03338 -1.89734 D40 -0.42975 0.00059 -0.02486 0.02112 -0.00425 -0.43401 D41 2.85470 0.00048 -0.00321 0.03104 0.02850 2.88320 D42 3.02301 0.00019 0.00849 -0.01695 -0.01039 3.01262 D43 0.02428 0.00008 0.03014 -0.00703 0.02236 0.04664 Item Value Threshold Converged? Maximum Force 0.010309 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.348615 0.001800 NO RMS Displacement 0.106743 0.001200 NO Predicted change in Energy=-1.766872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762844 1.244765 -0.296225 2 6 0 -1.429857 0.383454 0.514065 3 6 0 -0.643349 -1.534342 -0.223136 4 6 0 0.704172 -1.448602 -0.336465 5 6 0 1.417525 0.465151 0.481264 6 6 0 0.675556 1.276702 -0.312009 7 1 0 -1.283539 1.827777 -1.051758 8 1 0 -2.499136 0.244301 0.451950 9 1 0 -1.291495 -1.350602 -1.073064 10 1 0 1.377539 -1.893878 0.380190 11 1 0 1.045674 0.049295 1.413334 12 1 0 1.143713 1.863801 -1.103198 13 1 0 2.492443 0.403373 0.388084 14 1 0 1.172344 -1.177512 -1.278774 15 1 0 -1.122051 -2.022491 0.612855 16 1 0 -0.997510 -0.006356 1.433096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357694 0.000000 3 C 2.782635 2.200000 0.000000 4 C 3.067243 2.938351 1.354994 0.000000 5 C 2.442600 2.848742 2.956578 2.200000 0.000000 6 C 1.438841 2.431677 3.106344 2.725563 1.355880 7 H 1.087132 2.135247 3.521405 3.898371 3.391555 8 H 2.139019 1.080083 2.657678 3.707924 3.922991 9 H 2.760232 2.354797 1.084542 2.129524 3.612711 10 H 3.858738 3.617407 2.139453 1.079485 2.361532 11 H 2.760883 2.654920 2.835267 2.328543 1.086261 12 H 2.160872 3.380862 3.938968 3.428278 2.131130 13 H 3.431197 3.924373 3.736512 2.674452 1.080717 14 H 3.252350 3.524533 2.130362 1.086564 2.419956 15 H 3.410340 2.427565 1.079966 2.136738 3.557404 16 H 2.147306 1.087886 2.281069 2.847304 2.638313 6 7 8 9 10 6 C 0.000000 7 H 2.165402 0.000000 8 H 3.424639 2.499241 0.000000 9 H 3.369157 3.178460 2.515507 0.000000 10 H 3.320316 4.794009 4.427817 3.087206 0.000000 11 H 2.149493 3.829479 3.678038 3.688393 2.225633 12 H 1.090796 2.428064 4.279207 4.032807 4.046637 13 H 2.133989 4.284870 4.994521 4.419227 2.553515 14 H 2.684138 3.887757 4.300781 2.478464 1.818639 15 H 3.869294 4.197806 2.657178 1.822764 2.513688 16 H 2.736929 3.101670 1.811176 2.859067 3.211263 11 12 13 14 15 11 H 0.000000 12 H 3.104026 0.000000 13 H 1.808217 2.485125 0.000000 14 H 2.961173 3.046511 2.649580 0.000000 15 H 3.103562 4.814747 4.358888 3.091359 0.000000 16 H 2.044037 3.809870 3.666019 3.665258 2.180162 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 1.212091 0.792059 -0.302217 2 6 0 0.332582 1.450017 0.495834 3 6 0 -1.561194 0.582666 -0.212203 4 6 0 -1.431316 -0.763670 -0.292937 5 6 0 0.508474 -1.393055 0.532344 6 6 0 1.291620 -0.644454 -0.282941 7 1 0 1.774320 1.312955 -1.073205 8 1 0 0.157801 2.512261 0.408261 9 1 0 -1.402637 1.215392 -1.078661 10 1 0 -1.850991 -1.433517 0.442227 11 1 0 0.084470 -1.012294 1.457117 12 1 0 1.890560 -1.112312 -1.065384 13 1 0 0.481966 -2.471397 0.465823 14 1 0 -1.148848 -1.245706 -1.224857 15 1 0 -2.061399 1.065434 0.614269 16 1 0 -0.038790 1.027803 1.427131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568235 3.7690963 2.4066174 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 143.7084182051 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000020 -0.003748 -0.001062 Ang= 0.45 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) = 0.109017826642 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0052 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 -0.000368630 -0.001349121 0.002127617 2 6 -0.006552682 0.017885584 0.008894263 3 6 0.005818720 -0.015863612 -0.009232203 4 6 -0.003681859 -0.018527337 -0.009860087 5 6 0.006064490 0.017276695 0.009032036 6 6 0.000250140 0.001904645 -0.002117737 7 1 -0.000483962 -0.000071815 -0.001236144 8 1 -0.000555028 -0.000193557 -0.000413462 9 1 -0.000701145 -0.000421303 0.000776036 10 1 0.000791018 -0.000197735 0.001222615 11 1 0.000188258 0.000027178 -0.000422057 12 1 0.000203261 0.000320358 0.000210645 13 1 0.000461662 -0.000953975 -0.000674061 14 1 0.000224302 -0.000107961 0.001535651 15 1 -0.000769312 -0.000132110 0.000579338 16 1 -0.000889233 0.000404067 -0.000422448 ------------------------------------------------------------------- Cartesian Forces: Max 0.018527337 RMS 0.005969392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020279863 RMS 0.003085364 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 DE= -2.04D-03 DEPred=-1.77D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-01 DXNew= 5.0454D+00 2.8724D+00 Trust test= 1.15D+00 RLast= 9.57D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.01132 0.01539 0.01946 0.02124 Eigenvalues --- 0.02617 0.03408 0.04149 0.04657 0.04787 Eigenvalues --- 0.04942 0.06079 0.06257 0.06505 0.07388 Eigenvalues --- 0.07882 0.08620 0.08676 0.08864 0.09559 Eigenvalues --- 0.10954 0.15315 0.15778 0.17227 0.19359 Eigenvalues --- 0.19793 0.31047 0.31103 0.32558 0.32648 Eigenvalues --- 0.32811 0.32849 0.32966 0.33213 0.34609 Eigenvalues --- 0.35001 0.41533 0.44924 0.51904 0.62139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45401832D-04 EMin= 2.22579047D-03 Quartic linear search produced a step of 0.16593. Iteration 1 RMS(Cart)= 0.02679071 RMS(Int)= 0.00065384 Iteration 2 RMS(Cart)= 0.00050978 RMS(Int)= 0.00053951 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00053951 Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56567 0.00034 0.00248 -0.00248 0.00018 2.56585 R2 2.71902 0.00220 -0.00598 0.00305 -0.00253 2.71649 R3 2.05438 0.00105 0.00028 0.00312 0.00340 2.05778 R4 4.15740 0.02028 0.00000 0.00000 0.00000 4.15740 R5 2.04106 0.00060 -0.00090 0.00167 0.00077 2.04183 R6 2.05581 -0.00086 0.00041 -0.00237 -0.00196 2.05385 R7 2.56057 0.00226 0.00203 0.00283 0.00446 2.56503 R8 2.04949 -0.00026 -0.00079 -0.00107 -0.00186 2.04763 R9 2.04084 0.00085 -0.00028 0.00267 0.00239 2.04323 R10 4.15740 0.01970 0.00000 0.00000 0.00000 4.15740 R11 2.03993 0.00139 -0.00169 0.00397 0.00228 2.04221 R12 2.05331 -0.00126 0.00072 -0.00383 -0.00311 2.05020 R13 2.56224 0.00230 0.00111 0.00321 0.00455 2.56680 R14 2.05274 -0.00044 -0.00047 -0.00108 -0.00154 2.05119 R15 2.04226 0.00057 0.00020 0.00181 0.00201 2.04427 R16 2.06131 0.00011 0.00105 0.00034 0.00140 2.06270 A1 2.10803 0.00183 -0.00240 0.00806 0.00523 2.11326 A2 2.11727 -0.00095 -0.00250 -0.00501 -0.00739 2.10988 A3 2.04799 -0.00085 0.00431 -0.00484 -0.00048 2.04751 A4 1.74913 -0.00044 -0.00394 -0.00372 -0.00882 1.74031 A5 2.13386 0.00020 0.00203 -0.00372 -0.00167 2.13219 A6 2.13678 -0.00002 -0.00415 0.00590 0.00165 2.13843 A7 1.79502 -0.00046 -0.00514 -0.00500 -0.00943 1.78558 A8 1.39859 0.00090 0.00788 0.00722 0.01527 1.41386 A9 1.97780 -0.00017 0.00254 -0.00122 0.00146 1.97927 A10 1.90540 -0.00044 -0.00285 0.00621 0.00078 1.90618 A11 1.47190 0.00045 0.01442 0.00386 0.01933 1.49123 A12 1.54696 -0.00037 -0.00663 -0.00810 -0.01371 1.53325 A13 2.11538 0.00024 -0.00330 0.00845 0.00497 2.12035 A14 2.13431 0.00036 -0.00045 -0.00196 -0.00238 2.13193 A15 2.00238 -0.00053 0.00283 -0.00744 -0.00440 1.99798 A16 1.92455 -0.00185 0.00581 -0.00044 0.00299 1.92754 A17 2.13971 0.00019 -0.00270 -0.00174 -0.00487 2.13484 A18 2.11393 0.00031 -0.00204 0.00657 0.00458 2.11851 A19 1.48047 0.00099 0.01336 0.00130 0.01571 1.49618 A20 1.53640 0.00012 -0.01368 -0.00733 -0.01996 1.51644 A21 1.99313 -0.00026 0.00340 -0.00327 0.00056 1.99369 A22 1.69689 0.00080 0.00531 0.00738 0.01186 1.70875 A23 1.44538 0.00019 -0.00217 -0.00347 -0.00561 1.43977 A24 1.81392 -0.00155 -0.00412 -0.01219 -0.01566 1.79826 A25 2.14579 -0.00035 -0.00034 0.00016 -0.00030 2.14549 A26 2.12711 0.00049 -0.00150 0.00134 0.00011 2.12722 A27 1.97423 -0.00003 0.00201 0.00058 0.00246 1.97670 A28 2.12628 -0.00043 -0.00123 -0.00132 -0.00286 2.12342 A29 2.03640 0.00046 0.00342 0.00175 0.00522 2.04162 A30 2.10791 0.00002 -0.00293 -0.00019 -0.00300 2.10490 D1 -1.03383 -0.00092 -0.00995 0.00450 -0.00482 -1.03865 D2 -2.99545 -0.00009 -0.00136 0.01534 0.01443 -2.98102 D3 0.44508 -0.00013 -0.00350 0.01151 0.00807 0.45315 D4 1.95308 -0.00078 -0.01472 -0.00980 -0.02416 1.92892 D5 -0.00855 0.00005 -0.00614 0.00104 -0.00491 -0.01346 D6 -2.85121 0.00002 -0.00828 -0.00280 -0.01127 -2.86247 D7 -0.01006 0.00028 -0.00367 -0.00149 -0.00521 -0.01526 D8 2.96274 0.00058 -0.00936 0.00010 -0.00967 2.95307 D9 -3.00291 0.00017 0.00137 0.01234 0.01409 -2.98883 D10 -0.03012 0.00047 -0.00432 0.01393 0.00962 -0.02050 D11 0.81598 -0.00010 0.03843 0.01246 0.05067 0.86666 D12 -1.29778 -0.00048 0.03731 0.00155 0.03846 -1.25931 D13 2.97802 0.00005 0.03439 0.00835 0.04281 3.02083 D14 3.02706 -0.00025 0.03672 0.00484 0.04165 3.06870 D15 0.91329 -0.00062 0.03560 -0.00607 0.02944 0.94273 D16 -1.09409 -0.00010 0.03269 0.00073 0.03378 -1.06031 D17 -1.30368 -0.00022 0.04142 0.00533 0.04664 -1.25704 D18 2.86575 -0.00059 0.04030 -0.00558 0.03443 2.90018 D19 0.85836 -0.00007 0.03739 0.00123 0.03877 0.89713 D20 0.11001 -0.00093 -0.03952 -0.02264 -0.06210 0.04791 D21 1.80311 -0.00086 -0.01987 -0.02207 -0.04230 1.76081 D22 -1.64188 0.00004 -0.02518 -0.01627 -0.04110 -1.68298 D23 1.76929 -0.00055 -0.02476 -0.01049 -0.03555 1.73374 D24 -2.82079 -0.00048 -0.00511 -0.00993 -0.01575 -2.83655 D25 0.01740 0.00041 -0.01042 -0.00412 -0.01455 0.00285 D26 -1.65178 -0.00031 -0.02866 -0.01579 -0.04410 -1.69588 D27 0.04132 -0.00024 -0.00901 -0.01522 -0.02429 0.01702 D28 2.87951 0.00065 -0.01432 -0.00942 -0.02309 2.85642 D29 -1.00237 0.00068 0.02999 0.02432 0.05469 -0.94768 D30 1.13475 0.00028 0.02915 0.02373 0.05315 1.18791 D31 3.09147 0.00034 0.03082 0.02401 0.05518 -3.13654 D32 3.13580 0.00034 0.02805 0.02576 0.05341 -3.09398 D33 -1.01026 -0.00006 0.02721 0.02516 0.05187 -0.95839 D34 0.94645 0.00000 0.02888 0.02544 0.05390 1.00035 D35 1.13714 0.00070 0.02336 0.02831 0.05199 1.18913 D36 -3.00892 0.00030 0.02252 0.02772 0.05045 -2.95847 D37 -1.05221 0.00036 0.02419 0.02800 0.05248 -0.99973 D38 1.06864 0.00109 0.00010 -0.00586 -0.00640 1.06224 D39 -1.89734 0.00074 0.00554 -0.00770 -0.00256 -1.89990 D40 -0.43401 0.00038 -0.00071 -0.00646 -0.00727 -0.44128 D41 2.88320 0.00003 0.00473 -0.00830 -0.00342 2.87978 D42 3.01262 -0.00007 -0.00172 -0.01514 -0.01724 2.99538 D43 0.04664 -0.00042 0.00371 -0.01698 -0.01339 0.03325 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.090732 0.001800 NO RMS Displacement 0.026776 0.001200 NO Predicted change in Energy=-1.708233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768026 1.246770 -0.281221 2 6 0 -1.426530 0.380892 0.531317 3 6 0 -0.646112 -1.523670 -0.245595 4 6 0 0.707670 -1.455876 -0.316965 5 6 0 1.422827 0.471250 0.467086 6 6 0 0.668540 1.283707 -0.317719 7 1 0 -1.301970 1.818773 -1.038508 8 1 0 -2.495232 0.234037 0.469935 9 1 0 -1.268990 -1.326778 -1.110091 10 1 0 1.348713 -1.904970 0.428204 11 1 0 1.065532 0.059988 1.405911 12 1 0 1.128679 1.868448 -1.116342 13 1 0 2.495836 0.399173 0.350031 14 1 0 1.212489 -1.199405 -1.242402 15 1 0 -1.155236 -2.018147 0.570091 16 1 0 -0.989004 -0.009356 1.446476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357789 0.000000 3 C 2.773350 2.200000 0.000000 4 C 3.079489 2.940767 1.357356 0.000000 5 C 2.441563 2.851512 2.961103 2.200000 0.000000 6 C 1.437504 2.434184 3.100787 2.739863 1.358291 7 H 1.088930 2.132456 3.497255 3.909298 3.392219 8 H 2.138482 1.080490 2.649672 3.705887 3.925234 9 H 2.749753 2.373852 1.083558 2.133753 3.600871 10 H 3.862297 3.596911 2.139795 1.080693 2.377694 11 H 2.759855 2.660501 2.857476 2.322544 1.085444 12 H 2.163655 3.384774 3.926137 3.444907 2.132118 13 H 3.430699 3.926596 3.731479 2.661508 1.081779 14 H 3.290908 3.550751 2.133815 1.084921 2.399517 15 H 3.396225 2.414641 1.081230 2.138560 3.585264 16 H 2.147468 1.086848 2.296481 2.842683 2.647095 6 7 8 9 10 6 C 0.000000 7 H 2.165350 0.000000 8 H 3.425150 2.492120 0.000000 9 H 3.346118 3.146539 2.536985 0.000000 10 H 3.344652 4.800378 4.399205 3.090797 0.000000 11 H 2.150812 3.830610 3.685836 3.701808 2.212954 12 H 1.091535 2.432402 4.280223 3.994788 4.083224 13 H 2.137125 4.285632 4.995239 4.391444 2.575088 14 H 2.704952 3.933634 4.328284 2.488266 1.818599 15 H 3.875126 4.163061 2.622585 1.820424 2.510519 16 H 2.744421 3.100831 1.811517 2.889641 3.177287 11 12 13 14 15 11 H 0.000000 12 H 3.104235 0.000000 13 H 1.809889 2.485586 0.000000 14 H 2.936193 3.071586 2.595819 0.000000 15 H 3.154212 4.813102 4.384312 3.092182 0.000000 16 H 2.056106 3.818215 3.676030 3.673262 2.197936 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 1.224599 0.776367 -0.293253 2 6 0 0.352938 1.442885 0.506466 3 6 0 -1.543104 0.609263 -0.235220 4 6 0 -1.452922 -0.744669 -0.269151 5 6 0 0.490975 -1.405245 0.521359 6 6 0 1.285549 -0.659840 -0.289798 7 1 0 1.782655 1.298305 -1.069089 8 1 0 0.187673 2.506841 0.416218 9 1 0 -1.362284 1.210814 -1.118135 10 1 0 -1.886358 -1.371938 0.496725 11 1 0 0.079748 -1.028637 1.452620 12 1 0 1.872859 -1.132403 -1.079228 13 1 0 0.436276 -2.482173 0.434867 14 1 0 -1.193885 -1.270930 -1.181840 15 1 0 -2.040882 1.132771 0.569277 16 1 0 -0.024011 1.024783 1.436164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3505790 3.7662402 2.4019035 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 143.6489604862 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000440 -0.000341 0.007835 Ang= 0.90 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) = 0.108790731184 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0052 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 -0.001091499 -0.001217193 0.000317845 2 6 -0.006296641 0.016825941 0.008576800 3 6 0.007895489 -0.016006684 -0.008234330 4 6 -0.006200493 -0.018303635 -0.008676330 5 6 0.005326632 0.017832304 0.006838234 6 6 0.002195449 0.000196718 -0.000443216 7 1 0.000032472 0.000210602 -0.000564350 8 1 -0.000469070 0.000083825 -0.000108146 9 1 -0.000423537 -0.000126798 0.000395991 10 1 0.000400197 -0.000003652 0.000742932 11 1 0.000101058 0.000121852 -0.000158164 12 1 -0.000337057 0.000142510 0.000525504 13 1 -0.000111844 -0.000354830 -0.000272323 14 1 0.000107929 0.000057650 0.000897372 15 1 -0.000427659 0.000302280 0.000354460 16 1 -0.000701427 0.000239109 -0.000192278 ------------------------------------------------------------------- Cartesian Forces: Max 0.018303635 RMS 0.005839033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019449491 RMS 0.002952951 Search for a local minimum. Step number 26 out of a maximum of 99 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 25 26 DE= -2.27D-04 DEPred=-1.71D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.1196D-01 Trust test= 1.33D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.01083 0.01506 0.01969 0.02140 Eigenvalues --- 0.02619 0.03397 0.04186 0.04561 0.04733 Eigenvalues --- 0.05010 0.05890 0.06201 0.06454 0.07403 Eigenvalues --- 0.07877 0.08124 0.08665 0.08877 0.09419 Eigenvalues --- 0.10843 0.15442 0.15792 0.17066 0.18207 Eigenvalues --- 0.19481 0.30836 0.31262 0.32146 0.32629 Eigenvalues --- 0.32733 0.32854 0.32878 0.33107 0.34569 Eigenvalues --- 0.34962 0.42695 0.44959 0.52803 0.61934 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-5.50411747D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57369 -0.57369 Iteration 1 RMS(Cart)= 0.01864640 RMS(Int)= 0.00024733 Iteration 2 RMS(Cart)= 0.00025609 RMS(Int)= 0.00015905 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015905 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56585 0.00047 0.00010 -0.00014 0.00002 2.56587 R2 2.71649 0.00198 -0.00145 0.00302 0.00167 2.71816 R3 2.05778 0.00049 0.00195 0.00119 0.00313 2.06091 R4 4.15740 0.01945 0.00000 0.00000 0.00000 4.15740 R5 2.04183 0.00046 0.00044 0.00168 0.00213 2.04396 R6 2.05385 -0.00053 -0.00113 -0.00124 -0.00237 2.05148 R7 2.56503 -0.00051 0.00256 -0.00220 0.00026 2.56529 R8 2.04763 -0.00010 -0.00107 0.00001 -0.00106 2.04657 R9 2.04323 0.00033 0.00137 0.00084 0.00221 2.04543 R10 4.15740 0.01941 0.00000 0.00000 0.00000 4.15740 R11 2.04221 0.00075 0.00131 0.00211 0.00342 2.04563 R12 2.05020 -0.00070 -0.00178 -0.00168 -0.00346 2.04674 R13 2.56680 -0.00029 0.00261 -0.00486 -0.00220 2.56459 R14 2.05119 -0.00022 -0.00089 -0.00035 -0.00124 2.04995 R15 2.04427 -0.00006 0.00115 -0.00067 0.00048 2.04475 R16 2.06270 -0.00045 0.00080 -0.00206 -0.00126 2.06144 A1 2.11326 0.00109 0.00300 0.00097 0.00392 2.11717 A2 2.10988 -0.00021 -0.00424 0.00336 -0.00090 2.10897 A3 2.04751 -0.00080 -0.00027 -0.00367 -0.00399 2.04353 A4 1.74031 -0.00044 -0.00506 -0.00752 -0.01288 1.72743 A5 2.13219 0.00016 -0.00096 -0.00149 -0.00252 2.12967 A6 2.13843 -0.00003 0.00094 0.00415 0.00515 2.14358 A7 1.78558 -0.00015 -0.00541 0.00412 -0.00116 1.78443 A8 1.41386 0.00073 0.00876 0.00348 0.01227 1.42613 A9 1.97927 -0.00016 0.00084 -0.00232 -0.00146 1.97780 A10 1.90618 -0.00035 0.00045 0.00360 0.00328 1.90946 A11 1.49123 0.00033 0.01109 -0.00107 0.01024 1.50147 A12 1.53325 -0.00038 -0.00786 -0.00694 -0.01451 1.51874 A13 2.12035 0.00001 0.00285 0.00336 0.00614 2.12649 A14 2.13193 0.00039 -0.00136 0.00023 -0.00113 2.13079 A15 1.99798 -0.00030 -0.00253 -0.00261 -0.00505 1.99292 A16 1.92754 -0.00166 0.00172 -0.00366 -0.00266 1.92489 A17 2.13484 0.00015 -0.00280 -0.00134 -0.00417 2.13067 A18 2.11851 0.00019 0.00263 0.00448 0.00708 2.12559 A19 1.49618 0.00079 0.00901 -0.00191 0.00744 1.50362 A20 1.51644 0.00027 -0.01145 -0.00240 -0.01351 1.50293 A21 1.99369 -0.00015 0.00032 -0.00091 -0.00052 1.99317 A22 1.70875 0.00066 0.00681 0.00209 0.00858 1.71734 A23 1.43977 0.00021 -0.00322 -0.00035 -0.00357 1.43620 A24 1.79826 -0.00098 -0.00898 -0.00210 -0.01083 1.78743 A25 2.14549 -0.00022 -0.00017 0.00009 -0.00008 2.14541 A26 2.12722 0.00022 0.00006 -0.00001 0.00013 2.12735 A27 1.97670 -0.00001 0.00141 -0.00003 0.00129 1.97799 A28 2.12342 0.00014 -0.00164 -0.00270 -0.00437 2.11905 A29 2.04162 -0.00018 0.00300 -0.00095 0.00203 2.04365 A30 2.10490 0.00011 -0.00172 0.00406 0.00235 2.10725 D1 -1.03865 -0.00087 -0.00277 -0.00742 -0.00994 -1.04858 D2 -2.98102 -0.00042 0.00828 -0.00638 0.00202 -2.97900 D3 0.45315 -0.00028 0.00463 -0.00748 -0.00281 0.45033 D4 1.92892 -0.00041 -0.01386 -0.00323 -0.01693 1.91199 D5 -0.01346 0.00003 -0.00281 -0.00218 -0.00498 -0.01843 D6 -2.86247 0.00017 -0.00646 -0.00329 -0.00981 -2.87228 D7 -0.01526 0.00032 -0.00299 0.00792 0.00493 -0.01034 D8 2.95307 0.00073 -0.00555 0.01095 0.00527 2.95833 D9 -2.98883 -0.00017 0.00808 0.00322 0.01141 -2.97741 D10 -0.02050 0.00025 0.00552 0.00624 0.01175 -0.00874 D11 0.86666 -0.00023 0.02907 0.00894 0.03799 0.90464 D12 -1.25931 -0.00031 0.02207 0.00531 0.02724 -1.23207 D13 3.02083 -0.00003 0.02456 0.00712 0.03169 3.05252 D14 3.06870 -0.00028 0.02389 0.00587 0.02984 3.09854 D15 0.94273 -0.00037 0.01689 0.00224 0.01909 0.96182 D16 -1.06031 -0.00008 0.01938 0.00406 0.02354 -1.03677 D17 -1.25704 -0.00031 0.02675 0.00375 0.03055 -1.22650 D18 2.90018 -0.00039 0.01975 0.00012 0.01980 2.91998 D19 0.89713 -0.00011 0.02224 0.00194 0.02425 0.92139 D20 0.04791 -0.00060 -0.03563 -0.00815 -0.04381 0.00409 D21 1.76081 -0.00067 -0.02427 -0.01374 -0.03814 1.72267 D22 -1.68298 0.00009 -0.02358 -0.00477 -0.02826 -1.71124 D23 1.73374 -0.00041 -0.02040 -0.00570 -0.02618 1.70756 D24 -2.83655 -0.00049 -0.00904 -0.01129 -0.02051 -2.85705 D25 0.00285 0.00028 -0.00835 -0.00232 -0.01063 -0.00777 D26 -1.69588 -0.00005 -0.02530 -0.00197 -0.02718 -1.72306 D27 0.01702 -0.00012 -0.01394 -0.00755 -0.02151 -0.00448 D28 2.85642 0.00064 -0.01325 0.00142 -0.01163 2.84479 D29 -0.94768 0.00039 0.03137 0.00367 0.03502 -0.91266 D30 1.18791 0.00014 0.03049 0.00360 0.03405 1.22196 D31 -3.13654 0.00022 0.03166 0.00359 0.03527 -3.10127 D32 -3.09398 0.00017 0.03064 0.00643 0.03697 -3.05701 D33 -0.95839 -0.00007 0.02976 0.00635 0.03601 -0.92238 D34 1.00035 0.00001 0.03092 0.00635 0.03722 1.03757 D35 1.18913 0.00042 0.02982 0.00691 0.03680 1.22593 D36 -2.95847 0.00018 0.02894 0.00684 0.03584 -2.92263 D37 -0.99973 0.00026 0.03011 0.00683 0.03706 -0.96267 D38 1.06224 0.00091 -0.00367 -0.00161 -0.00555 1.05669 D39 -1.89990 0.00051 -0.00147 -0.00422 -0.00584 -1.90573 D40 -0.44128 0.00025 -0.00417 -0.00254 -0.00676 -0.44803 D41 2.87978 -0.00015 -0.00196 -0.00514 -0.00704 2.87273 D42 2.99538 0.00027 -0.00989 -0.00272 -0.01276 2.98262 D43 0.03325 -0.00014 -0.00768 -0.00533 -0.01305 0.02020 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.061503 0.001800 NO RMS Displacement 0.018653 0.001200 NO Predicted change in Energy=-7.419604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771724 1.242693 -0.273331 2 6 0 -1.423808 0.378185 0.545837 3 6 0 -0.645303 -1.514027 -0.262536 4 6 0 0.710454 -1.461653 -0.306867 5 6 0 1.424412 0.474329 0.456179 6 6 0 0.665170 1.286332 -0.322275 7 1 0 -1.311865 1.806865 -1.034475 8 1 0 -2.493575 0.229424 0.487885 9 1 0 -1.253907 -1.305057 -1.133635 10 1 0 1.328487 -1.909551 0.460750 11 1 0 1.075383 0.066142 1.398690 12 1 0 1.117399 1.873920 -1.122414 13 1 0 2.495588 0.395153 0.325354 14 1 0 1.242427 -1.215410 -1.217607 15 1 0 -1.175588 -2.009728 0.540374 16 1 0 -0.984364 -0.012780 1.458280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357802 0.000000 3 C 2.759638 2.200000 0.000000 4 C 3.084066 2.944008 1.357493 0.000000 5 C 2.438356 2.851252 2.958687 2.200000 0.000000 6 C 1.438389 2.437658 3.092396 2.748401 1.357125 7 H 1.090588 2.133318 3.473977 3.911827 3.388940 8 H 2.137975 1.081615 2.649313 3.709066 3.925762 9 H 2.731970 2.383862 1.082997 2.137004 3.587077 10 H 3.858290 3.579959 2.139025 1.082503 2.385814 11 H 2.755309 2.659076 2.866595 2.318675 1.084787 12 H 2.165218 3.387922 3.914676 3.457855 2.131916 13 H 3.428130 3.925629 3.722335 2.652194 1.082036 14 H 3.315227 3.571847 2.136553 1.083087 2.385350 15 H 3.376902 2.400785 1.082398 2.139009 3.596891 16 H 2.149396 1.085594 2.308660 2.843833 2.653994 6 7 8 9 10 6 C 0.000000 7 H 2.164913 0.000000 8 H 3.427986 2.490450 0.000000 9 H 3.325126 3.114041 2.553573 0.000000 10 H 3.356603 4.797802 4.379967 3.094550 0.000000 11 H 2.149153 3.827448 3.686962 3.703843 2.201626 12 H 1.090868 2.431779 4.282121 3.965995 4.106777 13 H 2.136364 4.282378 4.994560 4.367846 2.586913 14 H 2.719110 3.961324 4.353615 2.499355 1.818274 15 H 3.872539 4.130992 2.598777 1.817966 2.507343 16 H 2.753004 3.103577 1.810538 2.908721 3.153108 11 12 13 14 15 11 H 0.000000 12 H 3.102545 0.000000 13 H 1.810326 2.486401 0.000000 14 H 2.918097 3.093324 2.558330 0.000000 15 H 3.180065 4.806804 4.393998 3.093256 0.000000 16 H 2.062120 3.825836 3.682390 3.683109 2.206110 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 1.233157 0.757816 -0.290339 2 6 0 0.375941 1.436286 0.514946 3 6 0 -1.523434 0.633888 -0.252214 4 6 0 -1.472097 -0.722633 -0.253823 5 6 0 0.469935 -1.413417 0.515155 6 6 0 1.275679 -0.679940 -0.293903 7 1 0 1.791119 1.273040 -1.073030 8 1 0 0.227215 2.503780 0.424242 9 1 0 -1.321559 1.214311 -1.143975 10 1 0 -1.913774 -1.315591 0.536831 11 1 0 0.069922 -1.034269 1.449501 12 1 0 1.856243 -1.157841 -1.084187 13 1 0 0.389131 -2.488152 0.419156 14 1 0 -1.233843 -1.283498 -1.149225 15 1 0 -2.012053 1.189824 0.537578 16 1 0 -0.007489 1.026390 1.444183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3464279 3.7711887 2.4038436 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 143.6576655743 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000904 -0.000320 0.008404 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108704824410 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 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 -0.001039921 -0.000533224 -0.000348762 2 6 -0.006747532 0.016954006 0.007636912 3 6 0.007831698 -0.016746402 -0.007550064 4 6 -0.006767776 -0.018261204 -0.007179839 5 6 0.006689683 0.017223117 0.007065041 6 6 0.000611538 0.000396875 -0.000518594 7 1 0.000220952 0.000025968 0.000191837 8 1 -0.000058452 0.000192227 -0.000004684 9 1 -0.000041184 -0.000119452 -0.000015657 10 1 -0.000011281 0.000010956 -0.000008601 11 1 0.000039913 -0.000064185 0.000149308 12 1 -0.000353617 0.000109857 0.000240500 13 1 -0.000048572 0.000010909 0.000073495 14 1 0.000048804 0.000133044 0.000090588 15 1 -0.000088337 0.000459110 0.000153701 16 1 -0.000285918 0.000208399 0.000024819 ------------------------------------------------------------------- Cartesian Forces: Max 0.018261204 RMS 0.005800962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019747124 RMS 0.002977247 Search for a local minimum. Step number 27 out of a maximum of 99 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 25 26 27 DE= -8.59D-05 DEPred=-7.42D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D+00 5.0241D-01 Trust test= 1.16D+00 RLast= 1.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.01045 0.01502 0.01987 0.02156 Eigenvalues --- 0.02595 0.03361 0.04227 0.04415 0.04733 Eigenvalues --- 0.05071 0.05690 0.06232 0.06459 0.07319 Eigenvalues --- 0.07830 0.07910 0.08652 0.08877 0.09360 Eigenvalues --- 0.10985 0.15291 0.15614 0.16638 0.17758 Eigenvalues --- 0.19807 0.30701 0.31233 0.32380 0.32627 Eigenvalues --- 0.32811 0.32868 0.32947 0.33145 0.34885 Eigenvalues --- 0.34926 0.42991 0.45339 0.52613 0.62170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-3.22167596D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20219 -0.21014 0.00795 Iteration 1 RMS(Cart)= 0.00384131 RMS(Int)= 0.00001691 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001466 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56587 0.00011 0.00000 -0.00094 -0.00093 2.56494 R2 2.71816 0.00133 0.00036 0.00092 0.00128 2.71944 R3 2.06091 -0.00023 0.00061 -0.00067 -0.00006 2.06085 R4 4.15740 0.01963 0.00000 0.00000 0.00000 4.15740 R5 2.04396 0.00003 0.00042 0.00025 0.00068 2.04463 R6 2.05148 -0.00017 -0.00046 -0.00072 -0.00118 2.05030 R7 2.56529 -0.00114 0.00002 -0.00037 -0.00036 2.56493 R8 2.04657 0.00001 -0.00020 -0.00008 -0.00028 2.04629 R9 2.04543 -0.00005 0.00043 0.00006 0.00049 2.04592 R10 4.15740 0.01975 0.00000 0.00000 0.00000 4.15740 R11 2.04563 -0.00002 0.00067 0.00002 0.00069 2.04632 R12 2.04674 -0.00002 -0.00068 -0.00012 -0.00080 2.04594 R13 2.56459 0.00098 -0.00048 0.00243 0.00195 2.56654 R14 2.04995 0.00014 -0.00024 0.00049 0.00025 2.05020 R15 2.04475 -0.00006 0.00008 -0.00001 0.00007 2.04482 R16 2.06144 -0.00026 -0.00027 -0.00075 -0.00102 2.06043 A1 2.11717 0.00075 0.00075 0.00051 0.00127 2.11844 A2 2.10897 -0.00020 -0.00012 0.00068 0.00055 2.10953 A3 2.04353 -0.00047 -0.00080 -0.00071 -0.00152 2.04200 A4 1.72743 0.00008 -0.00253 -0.00148 -0.00404 1.72339 A5 2.12967 0.00007 -0.00050 -0.00151 -0.00202 2.12765 A6 2.14358 -0.00010 0.00103 0.00138 0.00243 2.14601 A7 1.78443 -0.00021 -0.00016 0.00173 0.00158 1.78601 A8 1.42613 0.00039 0.00236 0.00301 0.00538 1.43151 A9 1.97780 -0.00005 -0.00031 -0.00060 -0.00092 1.97689 A10 1.90946 -0.00048 0.00066 0.00345 0.00404 1.91350 A11 1.50147 0.00029 0.00192 0.00096 0.00288 1.50435 A12 1.51874 -0.00005 -0.00283 -0.00472 -0.00752 1.51122 A13 2.12649 -0.00020 0.00120 0.00038 0.00156 2.12805 A14 2.13079 0.00032 -0.00021 0.00014 -0.00007 2.13073 A15 1.99292 -0.00005 -0.00099 -0.00053 -0.00151 1.99142 A16 1.92489 -0.00143 -0.00056 -0.00264 -0.00326 1.92163 A17 2.13067 0.00031 -0.00080 -0.00001 -0.00081 2.12985 A18 2.12559 -0.00018 0.00139 0.00082 0.00220 2.12779 A19 1.50362 0.00054 0.00138 0.00073 0.00214 1.50576 A20 1.50293 0.00061 -0.00257 0.00018 -0.00236 1.50057 A21 1.99317 -0.00002 -0.00011 -0.00031 -0.00041 1.99275 A22 1.71734 0.00034 0.00164 0.00060 0.00221 1.71955 A23 1.43620 0.00022 -0.00068 -0.00049 -0.00117 1.43502 A24 1.78743 -0.00049 -0.00207 0.00071 -0.00133 1.78610 A25 2.14541 -0.00024 -0.00001 0.00012 0.00011 2.14552 A26 2.12735 0.00025 0.00003 0.00053 0.00056 2.12790 A27 1.97799 -0.00006 0.00024 -0.00092 -0.00068 1.97731 A28 2.11905 0.00055 -0.00086 0.00003 -0.00083 2.11822 A29 2.04365 -0.00049 0.00037 -0.00157 -0.00120 2.04245 A30 2.10725 0.00000 0.00050 0.00185 0.00235 2.10960 D1 -1.04858 -0.00070 -0.00197 -0.00028 -0.00222 -1.05081 D2 -2.97900 -0.00052 0.00029 -0.00075 -0.00045 -2.97945 D3 0.45033 -0.00019 -0.00063 0.00253 0.00190 0.45223 D4 1.91199 -0.00019 -0.00323 0.00284 -0.00037 1.91161 D5 -0.01843 -0.00002 -0.00097 0.00237 0.00140 -0.01703 D6 -2.87228 0.00031 -0.00189 0.00565 0.00375 -2.86853 D7 -0.01034 0.00021 0.00104 0.00298 0.00402 -0.00632 D8 2.95833 0.00063 0.00114 0.00518 0.00631 2.96465 D9 -2.97741 -0.00030 0.00220 -0.00016 0.00204 -2.97537 D10 -0.00874 0.00012 0.00230 0.00204 0.00434 -0.00441 D11 0.90464 -0.00033 0.00728 -0.00076 0.00653 0.91117 D12 -1.23207 -0.00015 0.00520 -0.00201 0.00318 -1.22889 D13 3.05252 -0.00008 0.00607 -0.00186 0.00421 3.05673 D14 3.09854 -0.00030 0.00570 -0.00235 0.00336 3.10190 D15 0.96182 -0.00012 0.00363 -0.00360 0.00001 0.96184 D16 -1.03677 -0.00005 0.00449 -0.00345 0.00104 -1.03573 D17 -1.22650 -0.00026 0.00581 -0.00256 0.00327 -1.22323 D18 2.91998 -0.00009 0.00373 -0.00381 -0.00008 2.91990 D19 0.92139 -0.00001 0.00460 -0.00366 0.00095 0.92234 D20 0.00409 -0.00004 -0.00837 0.00117 -0.00720 -0.00311 D21 1.72267 -0.00020 -0.00737 0.00028 -0.00711 1.71556 D22 -1.71124 0.00024 -0.00539 0.00236 -0.00302 -1.71426 D23 1.70756 -0.00009 -0.00501 0.00486 -0.00016 1.70740 D24 -2.85705 -0.00025 -0.00402 0.00397 -0.00007 -2.85712 D25 -0.00777 0.00019 -0.00203 0.00605 0.00402 -0.00375 D26 -1.72306 0.00021 -0.00515 0.00470 -0.00044 -1.72350 D27 -0.00448 0.00005 -0.00416 0.00381 -0.00035 -0.00483 D28 2.84479 0.00049 -0.00217 0.00589 0.00374 2.84853 D29 -0.91266 0.00053 0.00665 -0.00026 0.00638 -0.90629 D30 1.22196 0.00029 0.00646 -0.00021 0.00624 1.22820 D31 -3.10127 0.00029 0.00669 -0.00129 0.00540 -3.09587 D32 -3.05701 0.00021 0.00705 -0.00012 0.00692 -3.05008 D33 -0.92238 -0.00003 0.00687 -0.00008 0.00678 -0.91560 D34 1.03757 -0.00003 0.00710 -0.00115 0.00595 1.04352 D35 1.22593 0.00035 0.00703 0.00029 0.00732 1.23325 D36 -2.92263 0.00011 0.00685 0.00033 0.00718 -2.91545 D37 -0.96267 0.00012 0.00708 -0.00074 0.00635 -0.95633 D38 1.05669 0.00074 -0.00107 -0.00091 -0.00201 1.05468 D39 -1.90573 0.00035 -0.00116 -0.00285 -0.00402 -1.90976 D40 -0.44803 0.00028 -0.00131 -0.00071 -0.00203 -0.45006 D41 2.87273 -0.00011 -0.00140 -0.00265 -0.00405 2.86869 D42 2.98262 0.00048 -0.00244 0.00061 -0.00185 2.98077 D43 0.02020 0.00009 -0.00253 -0.00133 -0.00387 0.01633 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.013014 0.001800 NO RMS Displacement 0.003842 0.001200 NO Predicted change in Energy=-1.242329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773319 1.240720 -0.272572 2 6 0 -1.424313 0.377808 0.548325 3 6 0 -0.643524 -1.511218 -0.265279 4 6 0 0.712347 -1.464292 -0.306364 5 6 0 1.425219 0.473255 0.453716 6 6 0 0.664120 1.286640 -0.323278 7 1 0 -1.313810 1.804391 -1.033791 8 1 0 -2.494512 0.229847 0.489610 9 1 0 -1.250450 -1.302686 -1.137469 10 1 0 1.326183 -1.912750 0.464800 11 1 0 1.077951 0.064354 1.396718 12 1 0 1.113022 1.878228 -1.121608 13 1 0 2.496210 0.393631 0.321341 14 1 0 1.249314 -1.219515 -1.214062 15 1 0 -1.177809 -2.002868 0.537816 16 1 0 -0.987442 -0.010707 1.462305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357307 0.000000 3 C 2.755006 2.200000 0.000000 4 C 3.086330 2.947735 1.357305 0.000000 5 C 2.439275 2.852700 2.955467 2.200000 0.000000 6 C 1.439066 2.438693 3.088900 2.751407 1.358155 7 H 1.090555 2.133177 3.468884 3.913917 3.389230 8 H 2.136655 1.081974 2.650909 3.713169 3.927446 9 H 2.728482 2.386669 1.082848 2.137620 3.583998 10 H 3.859533 3.580343 2.138689 1.082868 2.388085 11 H 2.756368 2.660705 2.864984 2.317523 1.084919 12 H 2.164615 3.387921 3.912429 3.463756 2.133791 13 H 3.429302 3.927120 3.718938 2.651049 1.082074 14 H 3.321175 3.578510 2.137316 1.082666 2.382834 15 H 3.367670 2.393427 1.082655 2.139017 3.593608 16 H 2.149818 1.084970 2.313948 2.851382 2.659399 6 7 8 9 10 6 C 0.000000 7 H 2.164510 0.000000 8 H 3.428492 2.488775 0.000000 9 H 3.321610 3.109452 2.558073 0.000000 10 H 3.360876 4.799216 4.380531 3.094912 0.000000 11 H 2.150262 3.828267 3.689543 3.703019 2.199779 12 H 1.090330 2.429542 4.281062 3.962886 4.115051 13 H 2.137651 4.282859 4.996244 4.363837 2.590161 14 H 2.723373 3.968137 4.361122 2.502320 1.817983 15 H 3.867176 4.121124 2.592499 1.817171 2.506677 16 H 2.756642 3.103481 1.809769 2.914997 3.156840 11 12 13 14 15 11 H 0.000000 12 H 3.103762 0.000000 13 H 1.810061 2.489848 0.000000 14 H 2.914423 3.102119 2.552343 0.000000 15 H 3.177983 4.802552 4.391866 3.094131 0.000000 16 H 2.067796 3.828398 3.687969 3.691509 2.204456 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 1.245255 0.736388 -0.290513 2 6 0 0.402568 1.430371 0.516054 3 6 0 -1.508459 0.659903 -0.254891 4 6 0 -1.487627 -0.697239 -0.251787 5 6 0 0.443099 -1.422040 0.514345 6 6 0 1.263445 -0.702557 -0.294334 7 1 0 1.811911 1.240746 -1.073990 8 1 0 0.274374 2.500728 0.423483 9 1 0 -1.296644 1.233854 -1.148353 10 1 0 -1.940392 -1.276781 0.543032 11 1 0 0.049708 -1.036312 1.448961 12 1 0 1.838912 -1.188631 -1.082618 13 1 0 0.341952 -2.495056 0.417952 14 1 0 -1.261589 -1.268216 -1.143448 15 1 0 -1.982347 1.229530 0.534473 16 1 0 0.014425 1.031183 1.447265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3426946 3.7726516 2.4036654 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 143.6473276397 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000325 -0.000057 0.009130 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108689663859 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0052 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 -0.000084116 -0.000009891 -0.000459789 2 6 -0.007297361 0.016885826 0.007617052 3 6 0.007488330 -0.017082388 -0.007361980 4 6 -0.006711409 -0.017939601 -0.006745448 5 6 0.006064323 0.017955980 0.006390600 6 6 0.000618921 -0.000433110 0.000491138 7 1 0.000145294 -0.000035404 0.000131915 8 1 0.000002751 0.000103382 0.000035047 9 1 0.000047475 0.000006536 -0.000098889 10 1 -0.000072573 0.000063333 -0.000132226 11 1 -0.000009261 -0.000007017 0.000004163 12 1 -0.000105247 -0.000005736 0.000114451 13 1 -0.000115829 0.000136531 0.000034185 14 1 0.000011181 0.000041760 -0.000144822 15 1 0.000026010 0.000292969 0.000063371 16 1 -0.000008488 0.000026831 0.000061231 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955980 RMS 0.005795448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019769444 RMS 0.002974298 Search for a local minimum. Step number 28 out of a maximum of 99 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 25 26 27 28 DE= -1.52D-05 DEPred=-1.24D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D+00 9.4170D-02 Trust test= 1.22D+00 RLast= 3.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.01075 0.01454 0.01975 0.02134 Eigenvalues --- 0.02579 0.03223 0.03923 0.04265 0.04733 Eigenvalues --- 0.04826 0.05618 0.06259 0.06348 0.07188 Eigenvalues --- 0.07803 0.07891 0.08642 0.08868 0.09428 Eigenvalues --- 0.10999 0.13821 0.15499 0.16387 0.17620 Eigenvalues --- 0.19479 0.30905 0.31199 0.32455 0.32629 Eigenvalues --- 0.32816 0.32873 0.32975 0.33203 0.34614 Eigenvalues --- 0.34981 0.43991 0.50874 0.52765 0.65051 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-2.77161104D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28355 -0.09589 -0.39660 0.20895 Iteration 1 RMS(Cart)= 0.00213822 RMS(Int)= 0.00006406 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00006400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006400 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56494 0.00056 -0.00030 0.00033 0.00001 2.56494 R2 2.71944 0.00083 0.00120 -0.00040 0.00076 2.72020 R3 2.06085 -0.00018 -0.00014 -0.00044 -0.00058 2.06027 R4 4.15740 0.01960 0.00000 0.00000 0.00000 4.15740 R5 2.04463 -0.00002 0.00043 -0.00019 0.00024 2.04487 R6 2.05030 0.00004 -0.00037 0.00016 -0.00020 2.05009 R7 2.56493 -0.00116 -0.00099 0.00039 -0.00055 2.56438 R8 2.04629 0.00005 0.00011 0.00006 0.00017 2.04645 R9 2.04592 -0.00010 0.00005 -0.00011 -0.00006 2.04586 R10 4.15740 0.01977 0.00000 0.00000 0.00000 4.15740 R11 2.04632 -0.00016 0.00036 -0.00059 -0.00023 2.04610 R12 2.04594 0.00014 -0.00023 0.00051 0.00028 2.04622 R13 2.56654 -0.00039 -0.00081 -0.00063 -0.00147 2.56508 R14 2.05020 0.00001 0.00016 -0.00002 0.00014 2.05034 R15 2.04482 -0.00013 -0.00031 -0.00001 -0.00032 2.04451 R16 2.06043 -0.00013 -0.00082 0.00014 -0.00068 2.05974 A1 2.11844 0.00061 0.00000 0.00028 0.00030 2.11874 A2 2.10953 -0.00022 0.00153 -0.00052 0.00102 2.11055 A3 2.04200 -0.00031 -0.00108 0.00019 -0.00087 2.04113 A4 1.72339 0.00019 -0.00172 -0.00098 -0.00258 1.72081 A5 2.12765 0.00021 -0.00070 0.00006 -0.00061 2.12705 A6 2.14601 -0.00024 0.00131 -0.00043 0.00088 2.14689 A7 1.78601 -0.00036 0.00220 0.00024 0.00238 1.78839 A8 1.43151 0.00028 0.00064 0.00104 0.00168 1.43318 A9 1.97689 -0.00001 -0.00084 0.00032 -0.00055 1.97634 A10 1.91350 -0.00084 0.00160 0.00101 0.00291 1.91641 A11 1.50435 0.00046 -0.00130 0.00138 -0.00003 1.50432 A12 1.51122 0.00017 -0.00199 -0.00230 -0.00441 1.50681 A13 2.12805 -0.00030 0.00056 -0.00053 0.00005 2.12810 A14 2.13073 0.00034 0.00027 -0.00005 0.00023 2.13095 A15 1.99142 0.00003 -0.00046 0.00057 0.00007 1.99149 A16 1.92163 -0.00129 -0.00205 -0.00083 -0.00258 1.91905 A17 2.12985 0.00030 0.00001 0.00052 0.00054 2.13039 A18 2.12779 -0.00024 0.00100 -0.00079 0.00021 2.12800 A19 1.50576 0.00053 -0.00128 0.00110 -0.00033 1.50543 A20 1.50057 0.00059 0.00097 0.00040 0.00124 1.50181 A21 1.99275 0.00001 -0.00033 0.00011 -0.00027 1.99249 A22 1.71955 0.00047 -0.00024 0.00053 0.00042 1.71997 A23 1.43502 0.00016 0.00017 -0.00058 -0.00041 1.43461 A24 1.78610 -0.00047 0.00086 0.00059 0.00135 1.78745 A25 2.14552 -0.00019 0.00008 0.00020 0.00028 2.14581 A26 2.12790 0.00012 0.00016 -0.00043 -0.00030 2.12761 A27 1.97731 0.00001 -0.00047 0.00008 -0.00035 1.97695 A28 2.11822 0.00076 -0.00046 0.00050 0.00005 2.11827 A29 2.04245 -0.00037 -0.00105 -0.00002 -0.00106 2.04139 A30 2.10960 -0.00033 0.00173 -0.00059 0.00114 2.11073 D1 -1.05081 -0.00074 -0.00149 -0.00042 -0.00199 -1.05280 D2 -2.97945 -0.00052 -0.00276 -0.00003 -0.00285 -2.98230 D3 0.45223 -0.00031 -0.00167 0.00015 -0.00154 0.45069 D4 1.91161 -0.00028 0.00176 -0.00077 0.00095 1.91256 D5 -0.01703 -0.00005 0.00049 -0.00038 0.00009 -0.01694 D6 -2.86853 0.00015 0.00158 -0.00020 0.00140 -2.86713 D7 -0.00632 0.00011 0.00315 0.00122 0.00437 -0.00194 D8 2.96465 0.00049 0.00480 0.00042 0.00526 2.96991 D9 -2.97537 -0.00035 -0.00022 0.00162 0.00136 -2.97401 D10 -0.00441 0.00004 0.00143 0.00082 0.00225 -0.00215 D11 0.91117 -0.00051 -0.00161 0.00068 -0.00091 0.91026 D12 -1.22889 -0.00024 -0.00202 0.00058 -0.00139 -1.23028 D13 3.05673 -0.00021 -0.00180 -0.00010 -0.00191 3.05482 D14 3.10190 -0.00033 -0.00215 0.00045 -0.00173 3.10017 D15 0.96184 -0.00007 -0.00256 0.00035 -0.00221 0.95963 D16 -1.03573 -0.00003 -0.00235 -0.00032 -0.00273 -1.03845 D17 -1.22323 -0.00028 -0.00309 0.00095 -0.00213 -1.22536 D18 2.91990 -0.00001 -0.00350 0.00084 -0.00261 2.91728 D19 0.92234 0.00002 -0.00328 0.00017 -0.00313 0.91920 D20 -0.00311 -0.00007 0.00271 -0.00121 0.00152 -0.00159 D21 1.71556 -0.00015 -0.00033 -0.00014 -0.00042 1.71514 D22 -1.71426 0.00017 0.00243 -0.00079 0.00161 -1.71265 D23 1.70740 -0.00019 0.00247 0.00098 0.00348 1.71088 D24 -2.85712 -0.00027 -0.00058 0.00204 0.00154 -2.85558 D25 -0.00375 0.00005 0.00219 0.00140 0.00358 -0.00018 D26 -1.72350 0.00013 0.00399 0.00104 0.00499 -1.71851 D27 -0.00483 0.00005 0.00094 0.00210 0.00305 -0.00178 D28 2.84853 0.00037 0.00370 0.00145 0.00508 2.85362 D29 -0.90629 0.00046 -0.00305 0.00141 -0.00162 -0.90791 D30 1.22820 0.00025 -0.00295 0.00153 -0.00140 1.22679 D31 -3.09587 0.00032 -0.00338 0.00147 -0.00192 -3.09779 D32 -3.05008 0.00013 -0.00226 0.00055 -0.00167 -3.05175 D33 -0.91560 -0.00007 -0.00216 0.00067 -0.00145 -0.91704 D34 1.04352 -0.00001 -0.00259 0.00061 -0.00196 1.04156 D35 1.23325 0.00024 -0.00188 0.00060 -0.00130 1.23195 D36 -2.91545 0.00003 -0.00178 0.00072 -0.00108 -2.91653 D37 -0.95633 0.00010 -0.00221 0.00066 -0.00160 -0.95793 D38 1.05468 0.00074 -0.00027 -0.00071 -0.00088 1.05380 D39 -1.90976 0.00034 -0.00170 0.00006 -0.00158 -1.91134 D40 -0.45006 0.00028 -0.00032 -0.00038 -0.00068 -0.45074 D41 2.86869 -0.00012 -0.00175 0.00039 -0.00139 2.86730 D42 2.98077 0.00054 0.00068 0.00024 0.00098 2.98175 D43 0.01633 0.00014 -0.00075 0.00101 0.00028 0.01661 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.008944 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-3.997088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773529 1.238774 -0.273752 2 6 0 -1.425296 0.377854 0.548628 3 6 0 -0.642305 -1.510321 -0.264834 4 6 0 0.713261 -1.465156 -0.308197 5 6 0 1.424647 0.472241 0.453659 6 6 0 0.664341 1.285752 -0.322624 7 1 0 -1.312474 1.802254 -1.035770 8 1 0 -2.495830 0.231412 0.489884 9 1 0 -1.250471 -1.303131 -1.136588 10 1 0 1.328218 -1.913510 0.461966 11 1 0 1.077002 0.062041 1.396043 12 1 0 1.112620 1.879583 -1.119145 13 1 0 2.495794 0.394469 0.322826 14 1 0 1.249257 -1.220014 -1.216547 15 1 0 -1.176111 -1.998135 0.540871 16 1 0 -0.989938 -0.009275 1.463788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357310 0.000000 3 C 2.752239 2.200000 0.000000 4 C 3.085931 2.950299 1.357012 0.000000 5 C 2.438990 2.853086 2.952807 2.200000 0.000000 6 C 1.439467 2.439250 3.086857 2.751381 1.357380 7 H 1.090250 2.133533 3.466500 3.912664 3.388092 8 H 2.136408 1.082100 2.653071 3.716658 3.928034 9 H 2.726396 2.386677 1.082935 2.137458 3.582887 10 H 3.859471 3.583253 2.138635 1.082748 2.387713 11 H 2.756334 2.660704 2.861267 2.317126 1.084993 12 H 2.163997 3.387871 3.911656 3.464737 2.133468 13 H 3.428881 3.927621 3.717692 2.652135 1.081906 14 H 3.320567 3.580818 2.137298 1.082814 2.384130 15 H 3.362032 2.389033 1.082622 2.138857 3.588078 16 H 2.150233 1.084862 2.315625 2.856643 2.661285 6 7 8 9 10 6 C 0.000000 7 H 2.164059 0.000000 8 H 3.429065 2.489076 0.000000 9 H 3.321348 3.107640 2.559522 0.000000 10 H 3.360297 4.798268 4.384611 3.094766 0.000000 11 H 2.149785 3.827749 3.689843 3.700681 2.199639 12 H 1.089970 2.427759 4.280929 3.964109 4.115088 13 H 2.136635 4.281419 4.997080 4.364199 2.590244 14 H 2.723984 3.966013 4.363969 2.502387 1.817849 15 H 3.862227 4.116716 2.591359 1.817258 2.507000 16 H 2.757717 3.103782 1.809456 2.916144 3.162848 11 12 13 14 15 11 H 0.000000 12 H 3.103369 0.000000 13 H 1.809771 2.489581 0.000000 14 H 2.915298 3.104136 2.555402 0.000000 15 H 3.170515 4.799024 4.388050 3.094576 0.000000 16 H 2.069279 3.828848 3.689868 3.696496 2.200455 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 1.250004 0.725618 -0.292298 2 6 0 0.415720 1.428103 0.515648 3 6 0 -1.501442 0.671763 -0.254051 4 6 0 -1.494245 -0.685229 -0.252549 5 6 0 0.430248 -1.424946 0.515010 6 6 0 1.256682 -0.713832 -0.293572 7 1 0 1.820533 1.223051 -1.076966 8 1 0 0.298379 2.499784 0.422534 9 1 0 -1.286232 1.244690 -1.147465 10 1 0 -1.951719 -1.261554 0.541749 11 1 0 0.039273 -1.034940 1.448949 12 1 0 1.829883 -1.204688 -1.080042 13 1 0 0.321559 -2.497241 0.420717 14 1 0 -1.273128 -1.257662 -1.144689 15 1 0 -1.966214 1.245402 0.537780 16 1 0 0.025865 1.034295 1.448307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412522 3.7750745 2.4046233 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 143.6564560275 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000270 -0.000139 0.004329 Ang= 0.50 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) = 0.108684212624 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0052 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 0.000124308 0.000088569 -0.000084315 2 6 -0.007367205 0.017178105 0.007450691 3 6 0.007185741 -0.017261097 -0.007383172 4 6 -0.006516725 -0.017777018 -0.006800678 5 6 0.006512828 0.017688591 0.006974546 6 6 -0.000152258 -0.000056672 0.000100008 7 1 0.000004058 -0.000057265 0.000028261 8 1 0.000050935 0.000026374 -0.000003398 9 1 0.000066814 0.000025158 -0.000065566 10 1 -0.000047670 0.000046711 -0.000083494 11 1 -0.000014866 -0.000049910 -0.000018155 12 1 0.000045485 0.000033986 -0.000051398 13 1 0.000018816 0.000053200 0.000013511 14 1 -0.000027782 -0.000034992 -0.000112703 15 1 0.000038932 0.000101855 0.000015549 16 1 0.000078590 -0.000005596 0.000020314 ------------------------------------------------------------------- Cartesian Forces: Max 0.017777018 RMS 0.005805520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019842856 RMS 0.002991059 Search for a local minimum. Step number 29 out of a maximum of 99 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 25 26 27 28 29 DE= -5.45D-06 DEPred=-4.00D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.0454D+00 5.1943D-02 Trust test= 1.36D+00 RLast= 1.73D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.01089 0.01405 0.01975 0.02109 Eigenvalues --- 0.02532 0.02959 0.03851 0.04269 0.04662 Eigenvalues --- 0.04773 0.05610 0.06235 0.06315 0.07387 Eigenvalues --- 0.07878 0.07945 0.08632 0.08835 0.09440 Eigenvalues --- 0.10137 0.13718 0.15575 0.16378 0.17598 Eigenvalues --- 0.19209 0.30968 0.31449 0.32089 0.32666 Eigenvalues --- 0.32690 0.32853 0.32904 0.33105 0.34527 Eigenvalues --- 0.35129 0.43897 0.51526 0.54895 0.62967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.55371372D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41378 -0.43577 -0.07185 0.14818 -0.05434 Iteration 1 RMS(Cart)= 0.00097761 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001263 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56494 0.00046 0.00003 -0.00002 0.00001 2.56496 R2 2.72020 0.00073 -0.00001 0.00004 0.00004 2.72023 R3 2.06027 -0.00005 -0.00035 0.00003 -0.00032 2.05996 R4 4.15740 0.01978 0.00000 0.00000 0.00000 4.15740 R5 2.04487 -0.00005 -0.00007 -0.00011 -0.00018 2.04469 R6 2.05009 0.00005 0.00006 0.00009 0.00015 2.05024 R7 2.56438 -0.00092 0.00000 -0.00027 -0.00028 2.56410 R8 2.04645 0.00002 0.00007 0.00004 0.00011 2.04656 R9 2.04586 -0.00005 -0.00011 -0.00012 -0.00023 2.04563 R10 4.15740 0.01984 0.00000 0.00000 0.00000 4.15740 R11 2.04610 -0.00011 -0.00031 -0.00012 -0.00043 2.04567 R12 2.04622 0.00007 0.00029 0.00002 0.00031 2.04653 R13 2.56508 0.00043 -0.00019 0.00020 0.00001 2.56509 R14 2.05034 0.00001 0.00008 -0.00001 0.00008 2.05042 R15 2.04451 0.00001 -0.00007 0.00008 0.00001 2.04452 R16 2.05974 0.00007 -0.00007 0.00022 0.00015 2.05990 A1 2.11874 0.00064 0.00001 -0.00018 -0.00018 2.11855 A2 2.11055 -0.00034 0.00009 -0.00004 0.00005 2.11061 A3 2.04113 -0.00023 0.00002 0.00017 0.00019 2.04132 A4 1.72081 0.00038 -0.00025 -0.00047 -0.00074 1.72006 A5 2.12705 0.00019 -0.00006 0.00009 0.00002 2.12706 A6 2.14689 -0.00025 -0.00008 -0.00031 -0.00040 2.14649 A7 1.78839 -0.00049 0.00055 0.00016 0.00072 1.78910 A8 1.43318 0.00017 0.00025 -0.00017 0.00009 1.43327 A9 1.97634 0.00001 0.00001 0.00036 0.00038 1.97672 A10 1.91641 -0.00100 0.00085 0.00029 0.00109 1.91750 A11 1.50432 0.00047 0.00002 -0.00013 -0.00009 1.50423 A12 1.50681 0.00037 -0.00104 -0.00078 -0.00180 1.50501 A13 2.12810 -0.00026 -0.00032 -0.00042 -0.00075 2.12735 A14 2.13095 0.00028 0.00007 0.00002 0.00010 2.13105 A15 1.99149 0.00004 0.00030 0.00059 0.00090 1.99239 A16 1.91905 -0.00117 -0.00058 -0.00030 -0.00094 1.91811 A17 2.13039 0.00031 0.00037 0.00010 0.00047 2.13086 A18 2.12800 -0.00027 -0.00038 -0.00030 -0.00067 2.12733 A19 1.50543 0.00045 -0.00003 -0.00035 -0.00035 1.50509 A20 1.50181 0.00058 0.00075 0.00049 0.00126 1.50307 A21 1.99249 0.00002 -0.00002 0.00026 0.00025 1.99274 A22 1.71997 0.00042 -0.00004 0.00001 -0.00005 1.71991 A23 1.43461 0.00015 -0.00012 -0.00063 -0.00074 1.43387 A24 1.78745 -0.00049 0.00075 0.00022 0.00100 1.78845 A25 2.14581 -0.00021 0.00011 0.00009 0.00019 2.14600 A26 2.12761 0.00017 -0.00014 -0.00008 -0.00022 2.12739 A27 1.97695 0.00000 -0.00012 0.00010 -0.00003 1.97693 A28 2.11827 0.00069 0.00029 0.00000 0.00029 2.11856 A29 2.04139 -0.00026 -0.00032 0.00010 -0.00022 2.04116 A30 2.11073 -0.00037 0.00003 -0.00010 -0.00006 2.11067 D1 -1.05280 -0.00072 -0.00011 -0.00051 -0.00060 -1.05340 D2 -2.98230 -0.00046 -0.00057 -0.00040 -0.00096 -2.98326 D3 0.45069 -0.00029 0.00002 -0.00104 -0.00102 0.44967 D4 1.91256 -0.00033 0.00068 -0.00085 -0.00017 1.91239 D5 -0.01694 -0.00007 0.00021 -0.00074 -0.00053 -0.01747 D6 -2.86713 0.00010 0.00080 -0.00139 -0.00058 -2.86772 D7 -0.00194 0.00003 0.00098 0.00048 0.00145 -0.00049 D8 2.96991 0.00039 0.00102 0.00047 0.00148 2.97139 D9 -2.97401 -0.00033 0.00021 0.00082 0.00105 -2.97296 D10 -0.00215 0.00003 0.00026 0.00082 0.00108 -0.00108 D11 0.91026 -0.00049 -0.00133 0.00086 -0.00047 0.90978 D12 -1.23028 -0.00025 -0.00111 0.00132 0.00020 -1.23008 D13 3.05482 -0.00020 -0.00153 0.00063 -0.00090 3.05392 D14 3.10017 -0.00031 -0.00133 0.00083 -0.00049 3.09968 D15 0.95963 -0.00006 -0.00111 0.00129 0.00019 0.95981 D16 -1.03845 -0.00002 -0.00153 0.00060 -0.00091 -1.03937 D17 -1.22536 -0.00023 -0.00129 0.00117 -0.00012 -1.22549 D18 2.91728 0.00002 -0.00107 0.00163 0.00055 2.91783 D19 0.91920 0.00006 -0.00149 0.00094 -0.00055 0.91865 D20 -0.00159 0.00002 0.00152 -0.00059 0.00093 -0.00067 D21 1.71514 -0.00007 0.00126 -0.00119 0.00006 1.71519 D22 -1.71265 0.00019 0.00115 -0.00088 0.00028 -1.71237 D23 1.71088 -0.00019 0.00197 -0.00075 0.00122 1.71209 D24 -2.85558 -0.00027 0.00171 -0.00135 0.00035 -2.85523 D25 -0.00018 -0.00001 0.00160 -0.00103 0.00057 0.00039 D26 -1.71851 0.00010 0.00223 0.00018 0.00241 -1.71610 D27 -0.00178 0.00002 0.00197 -0.00042 0.00154 -0.00024 D28 2.85362 0.00028 0.00186 -0.00010 0.00177 2.85538 D29 -0.90791 0.00049 -0.00113 0.00039 -0.00074 -0.90865 D30 1.22679 0.00027 -0.00103 0.00042 -0.00061 1.22619 D31 -3.09779 0.00032 -0.00122 0.00039 -0.00083 -3.09862 D32 -3.05175 0.00017 -0.00141 0.00046 -0.00096 -3.05271 D33 -0.91704 -0.00006 -0.00131 0.00049 -0.00083 -0.91787 D34 1.04156 -0.00001 -0.00151 0.00047 -0.00105 1.04051 D35 1.23195 0.00026 -0.00133 0.00021 -0.00112 1.23083 D36 -2.91653 0.00003 -0.00123 0.00024 -0.00099 -2.91752 D37 -0.95793 0.00008 -0.00143 0.00022 -0.00120 -0.95913 D38 1.05380 0.00073 -0.00015 -0.00005 -0.00021 1.05359 D39 -1.91134 0.00034 -0.00016 -0.00006 -0.00023 -1.91157 D40 -0.45074 0.00031 0.00000 0.00068 0.00068 -0.45006 D41 2.86730 -0.00008 -0.00001 0.00067 0.00066 2.86796 D42 2.98175 0.00049 0.00071 0.00021 0.00090 2.98266 D43 0.01661 0.00010 0.00070 0.00019 0.00088 0.01749 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-6.407235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773749 1.238288 -0.274259 2 6 0 -1.425729 0.378001 0.548626 3 6 0 -0.641887 -1.509979 -0.264472 4 6 0 0.713519 -1.465424 -0.308773 5 6 0 1.424397 0.471791 0.454017 6 6 0 0.664165 1.285427 -0.322217 7 1 0 -1.312364 1.801102 -1.036764 8 1 0 -2.496215 0.231854 0.490051 9 1 0 -1.249915 -1.302947 -1.136434 10 1 0 1.329094 -1.913576 0.460695 11 1 0 1.076426 0.060444 1.395827 12 1 0 1.112693 1.879792 -1.118309 13 1 0 2.495728 0.395181 0.323964 14 1 0 1.248439 -1.220474 -1.218002 15 1 0 -1.175399 -1.996025 0.542330 16 1 0 -0.990014 -0.008615 1.463928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357318 0.000000 3 C 2.751446 2.200000 0.000000 4 C 3.085971 2.951225 1.356862 0.000000 5 C 2.439211 2.853237 2.951807 2.200000 0.000000 6 C 1.439486 2.439149 3.086001 2.751327 1.357385 7 H 1.090082 2.133431 3.465434 3.912080 3.388120 8 H 2.136345 1.082003 2.653642 3.717697 3.928113 9 H 2.725428 2.386613 1.082995 2.136936 3.582063 10 H 3.859580 3.584425 2.138580 1.082522 2.387280 11 H 2.756746 2.660709 2.859269 2.316385 1.085033 12 H 2.163934 3.387865 3.911283 3.464846 2.133502 13 H 3.429020 3.927924 3.717596 2.653013 1.081912 14 H 3.320453 3.581518 2.136906 1.082976 2.385449 15 H 3.359899 2.387196 1.082500 2.138674 3.585646 16 H 2.150077 1.084941 2.315739 2.857759 2.660844 6 7 8 9 10 6 C 0.000000 7 H 2.164062 0.000000 8 H 3.428965 2.489017 0.000000 9 H 3.320593 3.106277 2.560143 0.000000 10 H 3.359867 4.797762 4.385969 3.094346 0.000000 11 H 2.149934 3.828016 3.689658 3.699060 2.198879 12 H 1.090050 2.427703 4.280974 3.963846 4.114574 13 H 2.136518 4.281327 4.997375 4.364200 2.590384 14 H 2.724582 3.964907 4.364532 2.501046 1.817943 15 H 3.859970 4.114666 2.590509 1.817734 2.507180 16 H 2.757022 3.103618 1.809669 2.916286 3.164430 11 12 13 14 15 11 H 0.000000 12 H 3.103582 0.000000 13 H 1.809794 2.489379 0.000000 14 H 2.915895 3.104837 2.558071 0.000000 15 H 3.166740 4.797400 4.386653 3.094389 0.000000 16 H 2.068715 3.828237 3.689575 3.697570 2.198524 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 1.252670 0.720474 -0.292950 2 6 0 0.422102 1.426712 0.515565 3 6 0 -1.498160 0.677663 -0.253537 4 6 0 -1.497336 -0.679199 -0.252956 5 6 0 0.423923 -1.426525 0.515333 6 6 0 1.253407 -0.719011 -0.293292 7 1 0 1.824543 1.215147 -1.078151 8 1 0 0.309597 2.498829 0.422618 9 1 0 -1.280777 1.249521 -1.147182 10 1 0 -1.956995 -1.254215 0.540721 11 1 0 0.033561 -1.034508 1.448734 12 1 0 1.824968 -1.212556 -1.079383 13 1 0 0.311837 -2.498545 0.421839 14 1 0 -1.278909 -1.251525 -1.146024 15 1 0 -1.958642 1.252964 0.539426 16 1 0 0.031178 1.034206 1.448418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408630 3.7758562 2.4050487 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 143.6608833170 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\frozenguessts_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000038 -0.000045 0.002108 Ang= 0.24 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) = 0.108683316008 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0052 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 0.000148141 0.000043930 0.000030475 2 6 -0.007283487 0.017258686 0.007453047 3 6 0.007057743 -0.017271289 -0.007426591 4 6 -0.006396837 -0.017701028 -0.006949237 5 6 0.006485045 0.017748190 0.006988118 6 6 -0.000104435 -0.000040083 0.000039885 7 1 -0.000024735 -0.000008283 -0.000025019 8 1 0.000018601 -0.000008503 -0.000004585 9 1 0.000014156 -0.000004204 -0.000021076 10 1 0.000013641 0.000008864 -0.000015504 11 1 -0.000004714 -0.000012185 -0.000024240 12 1 0.000044027 0.000016110 -0.000021722 13 1 0.000012570 0.000015981 0.000000116 14 1 -0.000006768 -0.000049607 -0.000037643 15 1 -0.000007176 0.000004033 0.000004737 16 1 0.000034228 -0.000000609 0.000009238 ------------------------------------------------------------------- Cartesian Forces: Max 0.017748190 RMS 0.005806245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019868908 RMS 0.002998068 Search for a local minimum. Step number 30 out of a maximum of 99 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 25 26 27 28 29 30 DE= -8.97D-07 DEPred=-6.41D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.07D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.01078 0.01373 0.01984 0.02118 Eigenvalues --- 0.02456 0.03108 0.03743 0.04242 0.04539 Eigenvalues --- 0.04779 0.05573 0.06025 0.06336 0.07250 Eigenvalues --- 0.07750 0.07878 0.08205 0.08659 0.09031 Eigenvalues --- 0.09612 0.13987 0.15372 0.16101 0.17577 Eigenvalues --- 0.19313 0.30342 0.31178 0.32239 0.32648 Eigenvalues --- 0.32806 0.32855 0.32914 0.33087 0.34851 Eigenvalues --- 0.34915 0.43974 0.52592 0.56409 0.65656 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.53776337D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26363 -0.25859 -0.04058 0.03717 -0.00163 Iteration 1 RMS(Cart)= 0.00047813 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56496 0.00047 0.00004 0.00007 0.00011 2.56507 R2 2.72023 0.00075 -0.00003 -0.00015 -0.00018 2.72006 R3 2.05996 0.00003 -0.00008 0.00012 0.00004 2.05999 R4 4.15740 0.01985 0.00000 0.00000 0.00000 4.15740 R5 2.04469 -0.00002 -0.00007 -0.00004 -0.00011 2.04458 R6 2.05024 0.00002 0.00008 0.00002 0.00010 2.05034 R7 2.56410 -0.00071 -0.00006 0.00025 0.00018 2.56428 R8 2.04656 0.00001 0.00004 0.00000 0.00003 2.04660 R9 2.04563 0.00001 -0.00008 0.00004 -0.00004 2.04559 R10 4.15740 0.01987 0.00000 0.00000 0.00000 4.15740 R11 2.04567 -0.00001 -0.00013 0.00001 -0.00012 2.04555 R12 2.04653 0.00002 0.00010 0.00001 0.00011 2.04664 R13 2.56509 0.00040 -0.00008 -0.00001 -0.00009 2.56500 R14 2.05042 -0.00001 0.00001 -0.00006 -0.00005 2.05036 R15 2.04452 0.00001 0.00000 0.00004 0.00004 2.04455 R16 2.05990 0.00004 0.00007 0.00011 0.00018 2.06008 A1 2.11855 0.00066 -0.00009 0.00018 0.00010 2.11865 A2 2.11061 -0.00035 0.00000 -0.00018 -0.00018 2.11042 A3 2.04132 -0.00025 0.00009 -0.00002 0.00007 2.04139 A4 1.72006 0.00042 -0.00009 0.00002 -0.00007 1.71999 A5 2.12706 0.00021 0.00007 0.00001 0.00008 2.12715 A6 2.14649 -0.00024 -0.00018 -0.00012 -0.00030 2.14619 A7 1.78910 -0.00054 0.00014 -0.00014 0.00000 1.78910 A8 1.43327 0.00018 -0.00014 0.00019 0.00005 1.43332 A9 1.97672 0.00000 0.00013 0.00009 0.00022 1.97693 A10 1.91750 -0.00109 0.00016 0.00022 0.00038 1.91788 A11 1.50423 0.00050 -0.00011 0.00023 0.00012 1.50435 A12 1.50501 0.00044 -0.00025 -0.00016 -0.00042 1.50460 A13 2.12735 -0.00023 -0.00024 -0.00004 -0.00029 2.12707 A14 2.13105 0.00029 0.00003 0.00002 0.00005 2.13110 A15 1.99239 0.00001 0.00028 -0.00006 0.00022 1.99261 A16 1.91811 -0.00113 -0.00015 -0.00017 -0.00032 1.91779 A17 2.13086 0.00029 0.00015 0.00012 0.00027 2.13113 A18 2.12733 -0.00023 -0.00024 -0.00007 -0.00031 2.12702 A19 1.50509 0.00046 -0.00016 -0.00003 -0.00018 1.50490 A20 1.50307 0.00053 0.00040 0.00058 0.00098 1.50405 A21 1.99274 0.00000 0.00008 -0.00016 -0.00008 1.99265 A22 1.71991 0.00044 -0.00008 0.00013 0.00005 1.71997 A23 1.43387 0.00016 -0.00016 -0.00013 -0.00029 1.43358 A24 1.78845 -0.00053 0.00030 0.00003 0.00033 1.78878 A25 2.14600 -0.00022 0.00005 0.00004 0.00009 2.14608 A26 2.12739 0.00018 -0.00008 -0.00006 -0.00014 2.12725 A27 1.97693 -0.00001 0.00002 0.00001 0.00003 1.97696 A28 2.11856 0.00067 0.00010 0.00007 0.00017 2.11873 A29 2.04116 -0.00024 -0.00002 0.00013 0.00011 2.04127 A30 2.11067 -0.00037 -0.00009 -0.00017 -0.00026 2.11041 D1 -1.05340 -0.00074 -0.00011 0.00019 0.00008 -1.05332 D2 -2.98326 -0.00045 -0.00025 0.00035 0.00010 -2.98316 D3 0.44967 -0.00028 -0.00035 0.00042 0.00007 0.44974 D4 1.91239 -0.00035 -0.00005 0.00002 -0.00003 1.91236 D5 -0.01747 -0.00007 -0.00020 0.00018 -0.00001 -0.01748 D6 -2.86772 0.00010 -0.00030 0.00025 -0.00005 -2.86776 D7 -0.00049 0.00001 0.00027 0.00013 0.00040 -0.00010 D8 2.97139 0.00037 0.00020 0.00030 0.00050 2.97189 D9 -2.97296 -0.00035 0.00023 0.00030 0.00053 -2.97243 D10 -0.00108 0.00001 0.00016 0.00048 0.00064 -0.00044 D11 0.90978 -0.00050 -0.00030 -0.00044 -0.00074 0.90904 D12 -1.23008 -0.00028 -0.00002 -0.00051 -0.00053 -1.23062 D13 3.05392 -0.00019 -0.00034 -0.00045 -0.00079 3.05313 D14 3.09968 -0.00030 -0.00021 -0.00047 -0.00068 3.09900 D15 0.95981 -0.00009 0.00007 -0.00054 -0.00047 0.95934 D16 -1.03937 0.00001 -0.00025 -0.00048 -0.00073 -1.04010 D17 -1.22549 -0.00024 -0.00011 -0.00034 -0.00045 -1.22594 D18 2.91783 -0.00002 0.00017 -0.00041 -0.00024 2.91759 D19 0.91865 0.00007 -0.00015 -0.00035 -0.00050 0.91815 D20 -0.00067 0.00000 0.00044 0.00023 0.00067 0.00000 D21 1.71519 -0.00006 0.00020 0.00014 0.00034 1.71554 D22 -1.71237 0.00020 0.00014 -0.00035 -0.00021 -1.71258 D23 1.71209 -0.00021 0.00030 0.00064 0.00095 1.71304 D24 -2.85523 -0.00027 0.00007 0.00055 0.00062 -2.85461 D25 0.00039 -0.00001 0.00001 0.00006 0.00006 0.00046 D26 -1.71610 0.00006 0.00063 0.00028 0.00091 -1.71519 D27 -0.00024 0.00000 0.00040 0.00019 0.00059 0.00035 D28 2.85538 0.00026 0.00034 -0.00031 0.00003 2.85542 D29 -0.90865 0.00048 -0.00037 -0.00003 -0.00041 -0.90906 D30 1.22619 0.00025 -0.00033 -0.00001 -0.00035 1.22584 D31 -3.09862 0.00030 -0.00036 -0.00003 -0.00039 -3.09901 D32 -3.05271 0.00017 -0.00045 -0.00013 -0.00058 -3.05329 D33 -0.91787 -0.00007 -0.00041 -0.00011 -0.00052 -0.91839 D34 1.04051 -0.00001 -0.00044 -0.00012 -0.00056 1.03995 D35 1.23083 0.00027 -0.00050 0.00009 -0.00041 1.23042 D36 -2.91752 0.00004 -0.00046 0.00011 -0.00035 -2.91787 D37 -0.95913 0.00009 -0.00049 0.00010 -0.00039 -0.95953 D38 1.05359 0.00074 0.00000 -0.00012 -0.00012 1.05347 D39 -1.91157 0.00035 0.00006 -0.00033 -0.00027 -1.91184 D40 -0.45006 0.00030 0.00024 -0.00006 0.00018 -0.44988 D41 2.86796 -0.00010 0.00030 -0.00027 0.00003 2.86799 D42 2.98266 0.00048 0.00029 -0.00001 0.00027 2.98293 D43 0.01749 0.00008 0.00035 -0.00022 0.00013 0.01762 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001560 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.377734D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3573 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.4395 -DE/DX = 0.0008 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2 -DE/DX = 0.0199 ! ! R5 R(2,8) 1.082 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3569 -DE/DX = -0.0007 ! ! R8 R(3,9) 1.083 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0825 -DE/DX = 0.0 ! ! R10 R(4,5) 2.2 -DE/DX = 0.0199 ! ! R11 R(4,10) 1.0825 -DE/DX = 0.0 ! ! R12 R(4,14) 1.083 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3574 -DE/DX = 0.0004 ! ! R14 R(5,11) 1.085 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,12) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3842 -DE/DX = 0.0007 ! ! A2 A(2,1,7) 120.9289 -DE/DX = -0.0003 ! ! A3 A(6,1,7) 116.959 -DE/DX = -0.0003 ! ! A4 A(1,2,3) 98.5523 -DE/DX = 0.0004 ! ! A5 A(1,2,8) 121.8718 -DE/DX = 0.0002 ! ! A6 A(1,2,16) 122.9847 -DE/DX = -0.0002 ! ! A7 A(3,2,8) 102.5081 -DE/DX = -0.0005 ! ! A8 A(3,2,16) 82.1203 -DE/DX = 0.0002 ! ! A9 A(8,2,16) 113.2576 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8645 -DE/DX = -0.0011 ! ! A11 A(2,3,9) 86.1861 -DE/DX = 0.0005 ! ! A12 A(2,3,15) 86.2309 -DE/DX = 0.0004 ! ! A13 A(4,3,9) 121.8883 -DE/DX = -0.0002 ! ! A14 A(4,3,15) 122.1002 -DE/DX = 0.0003 ! ! A15 A(9,3,15) 114.1554 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8996 -DE/DX = -0.0011 ! ! A17 A(3,4,10) 122.0891 -DE/DX = 0.0003 ! ! A18 A(3,4,14) 121.8869 -DE/DX = -0.0002 ! ! A19 A(5,4,10) 86.2352 -DE/DX = 0.0005 ! ! A20 A(5,4,14) 86.1197 -DE/DX = 0.0005 ! ! A21 A(10,4,14) 114.1755 -DE/DX = 0.0 ! ! A22 A(4,5,6) 98.5438 -DE/DX = 0.0004 ! ! A23 A(4,5,11) 82.1548 -DE/DX = 0.0002 ! ! A24 A(4,5,13) 102.4705 -DE/DX = -0.0005 ! ! A25 A(6,5,11) 122.9566 -DE/DX = -0.0002 ! ! A26 A(6,5,13) 121.8905 -DE/DX = 0.0002 ! ! A27 A(11,5,13) 113.2696 -DE/DX = 0.0 ! ! A28 A(1,6,5) 121.3844 -DE/DX = 0.0007 ! ! A29 A(1,6,12) 116.95 -DE/DX = -0.0002 ! ! A30 A(5,6,12) 120.9325 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -60.3553 -DE/DX = -0.0007 ! ! D2 D(6,1,2,8) -170.9283 -DE/DX = -0.0005 ! ! D3 D(6,1,2,16) 25.7644 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) 109.5721 -DE/DX = -0.0004 ! ! D5 D(7,1,2,8) -1.0008 -DE/DX = -0.0001 ! ! D6 D(7,1,2,16) -164.3081 -DE/DX = 0.0001 ! ! D7 D(2,1,6,5) -0.0282 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 170.2483 -DE/DX = 0.0004 ! ! D9 D(7,1,6,5) -170.3382 -DE/DX = -0.0004 ! ! D10 D(7,1,6,12) -0.0617 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.1267 -DE/DX = -0.0005 ! ! D12 D(1,2,3,9) -70.4785 -DE/DX = -0.0003 ! ! D13 D(1,2,3,15) 174.9769 -DE/DX = -0.0002 ! ! D14 D(8,2,3,4) 177.5985 -DE/DX = -0.0003 ! ! D15 D(8,2,3,9) 54.9933 -DE/DX = -0.0001 ! ! D16 D(8,2,3,15) -59.5513 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -70.2153 -DE/DX = -0.0002 ! ! D18 D(16,2,3,9) 167.1795 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) 52.6349 -DE/DX = 0.0001 ! ! D20 D(2,3,4,5) -0.0382 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 98.2733 -DE/DX = -0.0001 ! ! D22 D(2,3,4,14) -98.1116 -DE/DX = 0.0002 ! ! D23 D(9,3,4,5) 98.0958 -DE/DX = -0.0002 ! ! D24 D(9,3,4,10) -163.5927 -DE/DX = -0.0003 ! ! D25 D(9,3,4,14) 0.0224 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -98.3253 -DE/DX = 0.0001 ! ! D27 D(15,3,4,10) -0.0137 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 163.6013 -DE/DX = 0.0003 ! ! D29 D(3,4,5,6) -52.0619 -DE/DX = 0.0005 ! ! D30 D(3,4,5,11) 70.2553 -DE/DX = 0.0002 ! ! D31 D(3,4,5,13) -177.5377 -DE/DX = 0.0003 ! ! D32 D(10,4,5,6) -174.9073 -DE/DX = 0.0002 ! ! D33 D(10,4,5,11) -52.5901 -DE/DX = -0.0001 ! ! D34 D(10,4,5,13) 59.617 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 70.5215 -DE/DX = 0.0003 ! ! D36 D(14,4,5,11) -167.1613 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -54.9543 -DE/DX = 0.0001 ! ! D38 D(4,5,6,1) 60.3662 -DE/DX = 0.0007 ! ! D39 D(4,5,6,12) -109.5252 -DE/DX = 0.0003 ! ! D40 D(11,5,6,1) -25.7864 -DE/DX = 0.0003 ! ! D41 D(11,5,6,12) 164.3222 -DE/DX = -0.0001 ! ! D42 D(13,5,6,1) 170.8936 -DE/DX = 0.0005 ! ! D43 D(13,5,6,12) 1.0022 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773749 1.238288 -0.274259 2 6 0 -1.425729 0.378001 0.548626 3 6 0 -0.641887 -1.509979 -0.264472 4 6 0 0.713519 -1.465424 -0.308773 5 6 0 1.424397 0.471791 0.454017 6 6 0 0.664165 1.285427 -0.322217 7 1 0 -1.312364 1.801102 -1.036764 8 1 0 -2.496215 0.231854 0.490051 9 1 0 -1.249915 -1.302947 -1.136434 10 1 0 1.329094 -1.913576 0.460695 11 1 0 1.076426 0.060444 1.395827 12 1 0 1.112693 1.879792 -1.118309 13 1 0 2.495728 0.395181 0.323964 14 1 0 1.248439 -1.220474 -1.218002 15 1 0 -1.175399 -1.996025 0.542330 16 1 0 -0.990014 -0.008615 1.463928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357318 0.000000 3 C 2.751446 2.200000 0.000000 4 C 3.085971 2.951225 1.356862 0.000000 5 C 2.439211 2.853237 2.951807 2.200000 0.000000 6 C 1.439486 2.439149 3.086001 2.751327 1.357385 7 H 1.090082 2.133431 3.465434 3.912080 3.388120 8 H 2.136345 1.082003 2.653642 3.717697 3.928113 9 H 2.725428 2.386613 1.082995 2.136936 3.582063 10 H 3.859580 3.584425 2.138580 1.082522 2.387280 11 H 2.756746 2.660709 2.859269 2.316385 1.085033 12 H 2.163934 3.387865 3.911283 3.464846 2.133502 13 H 3.429020 3.927924 3.717596 2.653013 1.081912 14 H 3.320453 3.581518 2.136906 1.082976 2.385449 15 H 3.359899 2.387196 1.082500 2.138674 3.585646 16 H 2.150077 1.084941 2.315739 2.857759 2.660844 6 7 8 9 10 6 C 0.000000 7 H 2.164062 0.000000 8 H 3.428965 2.489017 0.000000 9 H 3.320593 3.106277 2.560143 0.000000 10 H 3.359867 4.797762 4.385969 3.094346 0.000000 11 H 2.149934 3.828016 3.689658 3.699060 2.198879 12 H 1.090050 2.427703 4.280974 3.963846 4.114574 13 H 2.136518 4.281327 4.997375 4.364200 2.590384 14 H 2.724582 3.964907 4.364532 2.501046 1.817943 15 H 3.859970 4.114666 2.590509 1.817734 2.507180 16 H 2.757022 3.103618 1.809669 2.916286 3.164430 11 12 13 14 15 11 H 0.000000 12 H 3.103582 0.000000 13 H 1.809794 2.489379 0.000000 14 H 2.915895 3.104837 2.558071 0.000000 15 H 3.166740 4.797400 4.386653 3.094389 0.000000 16 H 2.068715 3.828237 3.689575 3.697570 2.198524 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 1.252670 0.720474 -0.292950 2 6 0 0.422102 1.426712 0.515565 3 6 0 -1.498160 0.677663 -0.253537 4 6 0 -1.497336 -0.679199 -0.252956 5 6 0 0.423923 -1.426525 0.515333 6 6 0 1.253407 -0.719011 -0.293292 7 1 0 1.824543 1.215147 -1.078151 8 1 0 0.309597 2.498829 0.422618 9 1 0 -1.280777 1.249521 -1.147182 10 1 0 -1.956995 -1.254215 0.540721 11 1 0 0.033561 -1.034508 1.448734 12 1 0 1.824968 -1.212556 -1.079383 13 1 0 0.311837 -2.498545 0.421839 14 1 0 -1.278909 -1.251525 -1.146024 15 1 0 -1.958642 1.252964 0.539426 16 1 0 0.031178 1.034206 1.448418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408630 3.7758562 2.4050487 ********************************************************************** 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 -- -1.05885 -0.95764 -0.93322 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66020 -0.62068 -0.58881 -0.53650 -0.51501 Alpha occ. eigenvalues -- -0.50736 -0.46091 -0.45557 -0.43929 -0.42894 Alpha occ. eigenvalues -- -0.33491 -0.33319 Alpha virt. eigenvalues -- 0.01648 0.03777 0.09276 0.17700 0.19508 Alpha virt. eigenvalues -- 0.20993 0.21519 0.21691 0.21982 0.22192 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23710 0.23880 0.24631 Alpha virt. eigenvalues -- 0.24634 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281837 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142302 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 0.862946 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862030 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854531 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861571 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862951 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 0.862018 0.000000 0.000000 0.000000 14 H 0.000000 0.854502 0.000000 0.000000 15 H 0.000000 0.000000 0.861581 0.000000 16 H 0.000000 0.000000 0.000000 0.847295 Mulliken charges: 1 1 C -0.142268 2 C -0.281877 3 C -0.287468 4 C -0.287515 5 C -0.281837 6 C -0.142302 7 H 0.137054 8 H 0.137970 9 H 0.145469 10 H 0.138429 11 H 0.152693 12 H 0.137049 13 H 0.137982 14 H 0.145498 15 H 0.138419 16 H 0.152705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005214 2 C 0.008798 3 C -0.003580 4 C -0.003589 5 C 0.008838 6 C -0.005253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3241 Y= 0.0002 Z= 0.1341 Tot= 0.3507 N-N= 1.436608833170D+02 E-N=-2.453017269139D+02 KE=-2.102511002129D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H10|ALS15|06-Feb-2018|0 ||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.7737491753,1.238287857,-0.2 742587483|C,-1.4257288757,0.3780005076,0.5486258316|C,-0.6418874975,-1 .5099787403,-0.2644715685|C,0.7135188722,-1.4654244069,-0.308773284|C, 1.4243967193,0.4717910111,0.4540167091|C,0.6641651454,1.2854270328,-0. 3222168266|H,-1.3123641616,1.8011020699,-1.03676361|H,-2.4962154678,0. 2318539414,0.4900510577|H,-1.2499154723,-1.3029472885,-1.136433935|H,1 .3290941089,-1.9135762812,0.4606947271|H,1.076425914,0.0604441336,1.39 58270875|H,1.1126925705,1.8797916013,-1.1183085441|H,2.4957276075,0.39 51808617,0.3239642589|H,1.2484394781,-1.2204744216,-1.2180018129|H,-1. 1753994507,-1.9960254519,0.5423300087|H,-0.9900143151,-0.0086154261,1. 4639276486||Version=EM64W-G09RevD.01|State=1-A|HF=0.1086833|RMSD=8.395 e-009|RMSF=5.806e-003|Dipole=0.0057624,-0.1279179,0.0514339|PG=C01 [X( C6H10)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:47:30 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\frozenguessts_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7737491753,1.238287857,-0.2742587483 C,0,-1.4257288757,0.3780005076,0.5486258316 C,0,-0.6418874975,-1.5099787403,-0.2644715685 C,0,0.7135188722,-1.4654244069,-0.308773284 C,0,1.4243967193,0.4717910111,0.4540167091 C,0,0.6641651454,1.2854270328,-0.3222168266 H,0,-1.3123641616,1.8011020699,-1.03676361 H,0,-2.4962154678,0.2318539414,0.4900510577 H,0,-1.2499154723,-1.3029472885,-1.136433935 H,0,1.3290941089,-1.9135762812,0.4606947271 H,0,1.076425914,0.0604441336,1.3958270875 H,0,1.1126925705,1.8797916013,-1.1183085441 H,0,2.4957276075,0.3951808617,0.3239642589 H,0,1.2484394781,-1.2204744216,-1.2180018129 H,0,-1.1753994507,-1.9960254519,0.5423300087 H,0,-0.9900143151,-0.0086154261,1.4639276486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(2,8) 1.082 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3569 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.083 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(4,10) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.083 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3574 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.085 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3842 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9289 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.959 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.5523 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.8718 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 122.9847 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.5081 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 82.1203 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 113.2576 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8645 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 86.1861 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 86.2309 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 121.8883 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 122.1002 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.1554 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.8996 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 122.0891 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 121.8869 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 86.2352 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 86.1197 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 114.1755 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 98.5438 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 82.1548 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 102.4705 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 122.9566 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 121.8905 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 113.2696 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.3844 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 116.95 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.9325 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.3553 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.9283 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 25.7644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 109.5721 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.0008 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -164.3081 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0282 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.2483 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.3382 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0617 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.1267 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -70.4785 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 174.9769 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 177.5985 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 54.9933 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -59.5513 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -70.2153 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 167.1795 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) 52.6349 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.0382 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 98.2733 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -98.1116 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 98.0958 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -163.5927 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 0.0224 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -98.3253 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -0.0137 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 163.6013 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -52.0619 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 70.2553 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -177.5377 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -174.9073 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -52.5901 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 59.617 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 70.5215 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -167.1613 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) -54.9543 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 60.3662 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -109.5252 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -25.7864 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 164.3222 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 170.8936 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) 1.0022 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 -0.773749 1.238288 -0.274259 2 6 0 -1.425729 0.378001 0.548626 3 6 0 -0.641887 -1.509979 -0.264472 4 6 0 0.713519 -1.465424 -0.308773 5 6 0 1.424397 0.471791 0.454017 6 6 0 0.664165 1.285427 -0.322217 7 1 0 -1.312364 1.801102 -1.036764 8 1 0 -2.496215 0.231854 0.490051 9 1 0 -1.249915 -1.302947 -1.136434 10 1 0 1.329094 -1.913576 0.460695 11 1 0 1.076426 0.060444 1.395827 12 1 0 1.112693 1.879792 -1.118309 13 1 0 2.495728 0.395181 0.323964 14 1 0 1.248439 -1.220474 -1.218002 15 1 0 -1.175399 -1.996025 0.542330 16 1 0 -0.990014 -0.008615 1.463928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357318 0.000000 3 C 2.751446 2.200000 0.000000 4 C 3.085971 2.951225 1.356862 0.000000 5 C 2.439211 2.853237 2.951807 2.200000 0.000000 6 C 1.439486 2.439149 3.086001 2.751327 1.357385 7 H 1.090082 2.133431 3.465434 3.912080 3.388120 8 H 2.136345 1.082003 2.653642 3.717697 3.928113 9 H 2.725428 2.386613 1.082995 2.136936 3.582063 10 H 3.859580 3.584425 2.138580 1.082522 2.387280 11 H 2.756746 2.660709 2.859269 2.316385 1.085033 12 H 2.163934 3.387865 3.911283 3.464846 2.133502 13 H 3.429020 3.927924 3.717596 2.653013 1.081912 14 H 3.320453 3.581518 2.136906 1.082976 2.385449 15 H 3.359899 2.387196 1.082500 2.138674 3.585646 16 H 2.150077 1.084941 2.315739 2.857759 2.660844 6 7 8 9 10 6 C 0.000000 7 H 2.164062 0.000000 8 H 3.428965 2.489017 0.000000 9 H 3.320593 3.106277 2.560143 0.000000 10 H 3.359867 4.797762 4.385969 3.094346 0.000000 11 H 2.149934 3.828016 3.689658 3.699060 2.198879 12 H 1.090050 2.427703 4.280974 3.963846 4.114574 13 H 2.136518 4.281327 4.997375 4.364200 2.590384 14 H 2.724582 3.964907 4.364532 2.501046 1.817943 15 H 3.859970 4.114666 2.590509 1.817734 2.507180 16 H 2.757022 3.103618 1.809669 2.916286 3.164430 11 12 13 14 15 11 H 0.000000 12 H 3.103582 0.000000 13 H 1.809794 2.489379 0.000000 14 H 2.915895 3.104837 2.558071 0.000000 15 H 3.166740 4.797400 4.386653 3.094389 0.000000 16 H 2.068715 3.828237 3.689575 3.697570 2.198524 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 1.252670 0.720474 -0.292950 2 6 0 0.422102 1.426712 0.515565 3 6 0 -1.498160 0.677663 -0.253537 4 6 0 -1.497336 -0.679199 -0.252956 5 6 0 0.423923 -1.426525 0.515333 6 6 0 1.253407 -0.719011 -0.293292 7 1 0 1.824543 1.215147 -1.078151 8 1 0 0.309597 2.498829 0.422618 9 1 0 -1.280777 1.249521 -1.147182 10 1 0 -1.956995 -1.254215 0.540721 11 1 0 0.033561 -1.034508 1.448734 12 1 0 1.824968 -1.212556 -1.079383 13 1 0 0.311837 -2.498545 0.421839 14 1 0 -1.278909 -1.251525 -1.146024 15 1 0 -1.958642 1.252964 0.539426 16 1 0 0.031178 1.034206 1.448418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408630 3.7758562 2.4050487 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 143.6608833170 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\frozenguessts_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) = 0.108683316007 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.36D-01 Max=3.72D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.00D-02 Max=2.44D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.92D-03 Max=4.72D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=8.29D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.13D-04 Max=7.45D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.80D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.59D-06 Max=1.50D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=3.15D-07 Max=1.81D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=3.31D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.91D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.46 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 -- -1.05885 -0.95764 -0.93322 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66020 -0.62068 -0.58881 -0.53650 -0.51501 Alpha occ. eigenvalues -- -0.50736 -0.46091 -0.45557 -0.43929 -0.42894 Alpha occ. eigenvalues -- -0.33491 -0.33319 Alpha virt. eigenvalues -- 0.01648 0.03777 0.09276 0.17700 0.19508 Alpha virt. eigenvalues -- 0.20993 0.21519 0.21691 0.21982 0.22192 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23710 0.23880 0.24631 Alpha virt. eigenvalues -- 0.24634 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281837 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142302 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 0.862946 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862030 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854531 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861571 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862951 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 0.862018 0.000000 0.000000 0.000000 14 H 0.000000 0.854502 0.000000 0.000000 15 H 0.000000 0.000000 0.861581 0.000000 16 H 0.000000 0.000000 0.000000 0.847295 Mulliken charges: 1 1 C -0.142268 2 C -0.281877 3 C -0.287468 4 C -0.287515 5 C -0.281837 6 C -0.142302 7 H 0.137054 8 H 0.137970 9 H 0.145469 10 H 0.138429 11 H 0.152693 12 H 0.137049 13 H 0.137982 14 H 0.145498 15 H 0.138419 16 H 0.152705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005214 2 C 0.008798 3 C -0.003580 4 C -0.003589 5 C 0.008838 6 C -0.005253 APT charges: 1 1 C -0.179770 2 C -0.275058 3 C -0.301764 4 C -0.301925 5 C -0.274988 6 C -0.179939 7 H 0.153490 8 H 0.169476 9 H 0.142933 10 H 0.156229 11 H 0.134574 12 H 0.153471 13 H 0.169500 14 H 0.142954 15 H 0.156234 16 H 0.134577 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026280 2 C 0.028994 3 C -0.002597 4 C -0.002742 5 C 0.029086 6 C -0.026468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3241 Y= 0.0002 Z= 0.1341 Tot= 0.3507 N-N= 1.436608833170D+02 E-N=-2.453017269106D+02 KE=-2.102511002235D+01 Exact polarizability: 51.175 -0.007 66.543 -12.130 -0.009 33.677 Approx polarizability: 40.116 -0.009 56.993 -12.439 -0.011 25.936 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 --- -414.8279 -94.5469 -86.7215 -43.4992 -0.0158 0.0136 Low frequencies --- 0.0162 104.2323 212.4782 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.2671124 4.1661052 3.8979660 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 -- -414.8264 99.1283 211.0457 Red. masses -- 7.6092 2.0335 3.9908 Frc consts -- 0.7715 0.0118 0.1047 IR Inten -- 11.2235 0.2488 1.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 0.01 -0.02 -0.05 0.12 0.07 0.06 2 6 -0.33 -0.13 -0.12 0.05 0.04 -0.07 0.20 0.14 0.06 3 6 0.36 0.07 0.13 -0.06 -0.02 0.18 0.05 -0.21 -0.02 4 6 0.36 -0.07 0.13 0.06 -0.02 -0.18 -0.05 -0.21 0.02 5 6 -0.33 0.13 -0.12 -0.05 0.04 0.07 -0.20 0.14 -0.06 6 6 -0.01 0.07 -0.02 -0.01 -0.02 0.05 -0.12 0.07 -0.06 7 1 0.02 0.05 0.08 -0.01 -0.08 -0.10 0.26 0.04 0.13 8 1 -0.33 -0.13 -0.16 0.05 0.03 -0.14 0.29 0.15 0.08 9 1 -0.03 -0.03 -0.03 -0.17 0.24 0.31 0.18 -0.25 -0.01 10 1 -0.01 0.03 0.00 0.05 -0.27 -0.36 -0.15 -0.15 0.02 11 1 0.13 0.02 0.13 -0.08 0.11 0.03 -0.02 0.15 0.02 12 1 0.02 -0.05 0.08 0.01 -0.08 0.10 -0.26 0.04 -0.13 13 1 -0.33 0.13 -0.16 -0.05 0.03 0.14 -0.29 0.15 -0.08 14 1 -0.03 0.03 -0.03 0.17 0.24 -0.32 -0.18 -0.25 0.01 15 1 -0.01 -0.03 0.00 -0.05 -0.27 0.36 0.15 -0.15 -0.02 16 1 0.13 -0.02 0.13 0.08 0.11 -0.03 0.02 0.15 -0.02 4 5 6 A A A Frequencies -- 242.8914 327.5147 347.3940 Red. masses -- 2.8690 2.7201 1.8926 Frc consts -- 0.0997 0.1719 0.1346 IR Inten -- 0.6893 0.8058 0.7787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 0.11 -0.02 0.10 2 6 0.04 -0.05 0.17 0.01 0.23 -0.03 -0.05 -0.01 -0.06 3 6 0.11 0.00 -0.08 0.09 0.00 0.00 -0.10 0.03 -0.02 4 6 0.11 0.00 -0.08 0.09 0.00 0.00 0.10 0.03 0.02 5 6 0.04 0.05 0.17 0.01 -0.23 -0.03 0.05 -0.01 0.06 6 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 -0.11 -0.02 -0.10 7 1 -0.36 0.03 -0.22 -0.14 -0.11 -0.05 0.40 0.01 0.34 8 1 0.05 -0.04 0.32 0.11 0.22 -0.28 0.07 0.00 -0.03 9 1 0.16 0.00 -0.07 0.05 0.00 -0.01 -0.16 0.06 -0.01 10 1 0.08 -0.01 -0.11 0.11 0.01 0.02 0.18 -0.02 0.03 11 1 0.16 0.16 0.17 -0.01 -0.48 0.06 0.30 -0.01 0.16 12 1 -0.36 -0.03 -0.21 -0.14 0.11 -0.06 -0.40 0.01 -0.34 13 1 0.05 0.04 0.32 0.11 -0.22 -0.27 -0.07 0.00 0.04 14 1 0.16 0.00 -0.07 0.05 0.01 -0.01 0.16 0.06 0.01 15 1 0.08 0.01 -0.11 0.11 -0.01 0.02 -0.18 -0.02 -0.03 16 1 0.16 -0.16 0.17 -0.01 0.48 0.05 -0.29 -0.02 -0.17 7 8 9 A A A Frequencies -- 468.7009 579.2734 589.0295 Red. masses -- 3.5164 2.3743 1.0645 Frc consts -- 0.4551 0.4694 0.2176 IR Inten -- 5.0820 1.6536 1.4306 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.05 -0.12 -0.13 0.14 0.01 0.00 0.02 2 6 -0.14 -0.01 -0.10 -0.03 0.09 0.06 0.00 -0.01 0.01 3 6 0.26 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 -0.04 4 6 -0.26 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 -0.04 5 6 0.14 -0.01 0.09 0.03 0.09 -0.06 0.00 0.01 0.01 6 6 -0.05 0.02 -0.05 0.12 -0.13 -0.14 0.01 0.00 0.02 7 1 0.22 0.06 0.20 -0.18 -0.05 0.11 -0.03 0.00 -0.01 8 1 -0.16 -0.01 -0.15 0.17 0.09 -0.29 -0.06 -0.02 -0.02 9 1 0.31 0.00 0.11 0.01 0.00 0.00 -0.47 0.03 -0.13 10 1 -0.32 -0.02 -0.16 0.00 0.00 0.00 0.43 0.03 0.24 11 1 0.10 0.03 0.05 0.14 0.47 -0.16 0.06 0.00 0.04 12 1 -0.22 0.06 -0.20 0.18 -0.05 -0.11 -0.03 0.00 -0.01 13 1 0.16 -0.01 0.15 -0.17 0.09 0.29 -0.06 0.02 -0.02 14 1 -0.31 0.00 -0.11 -0.01 0.00 0.00 -0.47 -0.03 -0.13 15 1 0.31 -0.02 0.16 0.00 0.00 0.00 0.44 -0.03 0.24 16 1 -0.10 0.03 -0.05 -0.14 0.47 0.16 0.06 0.00 0.04 10 11 12 A A A Frequencies -- 662.4884 773.9354 846.2239 Red. masses -- 1.1280 1.2439 1.0446 Frc consts -- 0.2917 0.4390 0.4407 IR Inten -- 25.2655 0.0032 12.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 -0.08 -0.01 -0.05 0.00 0.00 0.00 2 6 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 3 6 -0.03 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 -0.04 4 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 5 6 0.01 0.02 0.01 0.02 0.02 0.02 0.00 0.00 0.00 6 6 0.05 0.00 0.03 0.08 -0.01 0.05 0.00 0.00 0.00 7 1 -0.28 -0.03 -0.23 0.03 -0.01 0.03 -0.03 0.00 -0.02 8 1 -0.34 -0.08 -0.30 0.42 0.09 0.35 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.05 0.02 0.03 -0.02 0.42 0.26 10 1 -0.10 -0.01 -0.06 -0.03 -0.01 -0.02 -0.16 0.42 0.21 11 1 0.30 -0.12 0.19 0.35 -0.11 0.21 -0.01 0.00 -0.01 12 1 -0.28 0.03 -0.23 -0.03 -0.01 -0.03 -0.03 0.00 -0.02 13 1 -0.34 0.08 -0.30 -0.42 0.09 -0.35 0.00 0.00 0.00 14 1 0.06 0.02 0.00 -0.05 0.02 -0.03 -0.02 -0.42 0.26 15 1 -0.10 0.01 -0.06 0.03 -0.01 0.02 -0.16 -0.42 0.21 16 1 0.30 0.12 0.19 -0.35 -0.11 -0.21 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 912.1280 941.3564 945.4801 Red. masses -- 1.3167 1.2029 1.0414 Frc consts -- 0.6454 0.6280 0.5485 IR Inten -- 2.8734 30.5711 0.3648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.05 0.01 0.06 0.02 0.00 0.00 2 6 0.00 -0.10 0.02 -0.03 0.01 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 4 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 5 6 0.00 0.10 0.02 -0.03 -0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.06 0.00 0.05 -0.01 0.06 -0.01 0.00 0.00 7 1 -0.10 0.05 -0.01 -0.43 -0.08 -0.36 -0.07 -0.02 -0.07 8 1 0.48 -0.04 -0.25 0.15 0.04 0.21 0.00 0.00 -0.03 9 1 -0.09 0.00 -0.03 0.01 -0.02 0.00 0.45 0.01 0.14 10 1 -0.08 -0.01 -0.04 0.03 -0.02 0.01 0.46 -0.01 0.23 11 1 -0.14 -0.35 0.11 -0.24 0.12 -0.17 0.05 0.01 0.02 12 1 -0.10 -0.05 -0.01 -0.43 0.08 -0.36 0.07 -0.02 0.07 13 1 0.48 0.04 -0.25 0.15 -0.04 0.21 0.00 0.00 0.03 14 1 -0.09 0.00 -0.03 0.01 0.02 0.00 -0.45 0.01 -0.14 15 1 -0.07 0.01 -0.04 0.03 0.02 0.01 -0.46 -0.01 -0.23 16 1 -0.14 0.35 0.11 -0.24 -0.12 -0.17 -0.06 0.01 -0.02 16 17 18 A A A Frequencies -- 980.9349 1001.6065 1043.5801 Red. masses -- 1.4519 1.0954 1.5209 Frc consts -- 0.8231 0.6475 0.9759 IR Inten -- 0.2329 5.1106 10.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 -0.02 0.01 -0.01 -0.01 -0.06 0.07 2 6 0.03 0.02 0.03 0.02 -0.04 0.02 -0.03 0.10 -0.05 3 6 -0.01 0.00 0.01 0.01 -0.03 0.01 0.01 0.00 0.01 4 6 0.01 0.00 -0.01 0.01 0.03 0.01 -0.01 0.00 -0.01 5 6 -0.03 0.02 -0.03 0.02 0.04 0.02 0.03 0.10 0.05 6 6 0.11 -0.02 0.08 -0.02 -0.01 -0.01 0.01 -0.06 -0.07 7 1 0.49 0.02 0.39 -0.03 0.06 0.01 0.00 -0.22 -0.03 8 1 -0.20 -0.02 -0.07 -0.21 -0.08 -0.28 -0.17 0.09 0.43 9 1 0.10 -0.01 0.02 0.29 0.01 0.09 -0.03 -0.02 -0.02 10 1 0.07 0.01 0.04 0.28 -0.02 0.14 0.08 -0.01 0.04 11 1 -0.16 -0.01 -0.07 -0.39 -0.02 -0.14 -0.35 -0.27 0.00 12 1 -0.49 0.02 -0.39 -0.03 -0.05 0.01 0.01 -0.22 0.03 13 1 0.20 -0.02 0.07 -0.22 0.08 -0.28 0.17 0.09 -0.43 14 1 -0.10 -0.01 -0.02 0.29 -0.01 0.09 0.03 -0.02 0.02 15 1 -0.06 0.01 -0.04 0.29 0.02 0.14 -0.08 -0.01 -0.04 16 1 0.16 -0.01 0.07 -0.39 0.02 -0.14 0.35 -0.27 0.00 19 20 21 A A A Frequencies -- 1049.0004 1090.4878 1097.9873 Red. masses -- 1.1839 1.3299 1.2048 Frc consts -- 0.7675 0.9318 0.8558 IR Inten -- 6.5291 3.2173 180.6340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.01 -0.02 0.00 0.00 0.02 -0.02 2 6 0.03 0.03 0.01 0.06 0.03 0.04 0.05 0.02 0.04 3 6 -0.07 0.00 -0.03 0.09 0.01 0.02 0.05 0.01 0.02 4 6 0.07 0.00 0.03 -0.09 0.01 -0.02 0.05 -0.01 0.02 5 6 -0.03 0.03 -0.01 -0.06 0.03 -0.04 0.05 -0.02 0.05 6 6 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 -0.02 -0.02 7 1 -0.06 -0.05 -0.05 -0.03 -0.07 -0.05 -0.03 0.06 -0.01 8 1 -0.31 -0.02 -0.05 -0.32 -0.03 -0.09 -0.21 -0.03 -0.13 9 1 0.35 0.07 0.12 -0.34 0.01 -0.08 -0.40 -0.05 -0.12 10 1 -0.32 0.02 -0.17 0.23 -0.06 0.10 -0.34 0.04 -0.16 11 1 0.24 -0.16 0.17 0.35 -0.14 0.20 -0.30 0.03 -0.13 12 1 0.06 -0.05 0.05 0.03 -0.07 0.05 -0.03 -0.06 -0.01 13 1 0.31 -0.02 0.05 0.32 -0.03 0.09 -0.21 0.03 -0.13 14 1 -0.35 0.07 -0.12 0.34 0.01 0.08 -0.40 0.05 -0.12 15 1 0.32 0.02 0.17 -0.23 -0.06 -0.10 -0.34 -0.04 -0.16 16 1 -0.24 -0.16 -0.17 -0.35 -0.14 -0.20 -0.30 -0.03 -0.13 22 23 24 A A A Frequencies -- 1132.2297 1164.0415 1254.7593 Red. masses -- 1.5318 1.4027 1.1426 Frc consts -- 1.1570 1.1198 1.0599 IR Inten -- 0.3490 3.4192 0.7726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.10 -0.05 -0.01 -0.04 0.02 2 6 0.01 0.00 0.00 -0.04 0.03 0.02 0.04 0.01 -0.05 3 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 0.00 -0.04 -0.03 0.02 -0.04 0.01 0.05 6 6 0.00 0.00 0.00 0.06 -0.10 -0.05 0.01 -0.04 -0.02 7 1 -0.02 0.00 -0.01 -0.17 0.60 0.12 -0.24 0.57 0.21 8 1 -0.02 0.00 -0.02 0.00 0.06 0.12 0.03 -0.01 -0.07 9 1 -0.01 -0.44 -0.18 0.03 0.00 0.00 -0.01 0.01 0.00 10 1 -0.14 0.45 0.14 0.03 0.00 0.02 0.03 0.00 0.02 11 1 0.06 -0.03 0.04 -0.01 -0.22 0.09 -0.11 -0.20 0.10 12 1 0.02 0.00 0.01 -0.17 -0.60 0.12 0.24 0.57 -0.21 13 1 0.02 0.00 0.02 0.00 -0.06 0.12 -0.03 -0.01 0.07 14 1 0.01 -0.44 0.18 0.02 0.00 0.00 0.01 0.01 -0.01 15 1 0.14 0.45 -0.14 0.03 0.00 0.02 -0.03 0.00 -0.02 16 1 -0.06 -0.03 -0.04 -0.01 0.22 0.09 0.11 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.2380 1316.5078 1328.7661 Red. masses -- 1.2177 1.0205 1.1102 Frc consts -- 1.2092 1.0421 1.1549 IR Inten -- 2.5210 0.0989 4.5056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.04 0.00 0.01 -0.01 0.01 -0.02 -0.02 2 6 0.03 0.02 -0.03 0.00 0.00 0.01 0.02 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 5 6 0.03 -0.02 -0.03 0.00 0.00 0.01 -0.02 -0.01 0.02 6 6 -0.03 0.07 0.04 0.00 -0.01 -0.01 -0.01 -0.02 0.02 7 1 -0.20 0.36 0.18 0.02 -0.04 -0.02 -0.03 0.10 0.03 8 1 0.13 0.00 -0.25 -0.03 0.00 0.01 -0.15 -0.01 0.23 9 1 -0.01 0.06 0.03 -0.10 0.43 0.23 0.11 -0.34 -0.23 10 1 0.00 -0.05 -0.03 0.09 -0.42 -0.24 0.08 -0.32 -0.23 11 1 0.15 0.41 -0.14 -0.02 -0.04 0.01 0.08 0.24 -0.05 12 1 -0.20 -0.36 0.18 0.02 0.04 -0.02 0.03 0.10 -0.03 13 1 0.13 0.00 -0.25 -0.03 0.00 0.01 0.15 -0.01 -0.23 14 1 -0.01 -0.06 0.03 -0.10 -0.43 0.23 -0.11 -0.34 0.23 15 1 0.00 0.05 -0.03 0.09 0.43 -0.24 -0.08 -0.32 0.23 16 1 0.15 -0.41 -0.14 -0.02 0.04 0.01 -0.08 0.24 0.05 28 29 30 A A A Frequencies -- 1330.6810 1368.8102 1566.5463 Red. masses -- 1.0975 1.7665 6.4454 Frc consts -- 1.1450 1.9501 9.3194 IR Inten -- 25.4133 20.7455 0.7393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.02 0.15 -0.03 0.13 -0.19 -0.12 2 6 -0.02 0.02 0.03 -0.07 0.02 0.07 -0.07 0.14 0.15 3 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.06 0.36 -0.02 4 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.06 -0.36 -0.02 5 6 0.02 0.02 -0.03 -0.07 -0.02 0.07 -0.07 -0.14 0.15 6 6 0.02 0.02 -0.02 0.03 -0.15 -0.03 0.13 0.19 -0.12 7 1 0.04 -0.13 -0.04 0.12 -0.18 -0.13 0.03 -0.04 -0.12 8 1 0.23 0.01 -0.34 0.32 0.04 -0.43 -0.09 0.10 -0.05 9 1 0.07 -0.22 -0.15 0.00 -0.01 -0.01 0.23 0.02 -0.14 10 1 0.06 -0.22 -0.15 -0.01 0.02 0.01 0.08 -0.03 0.27 11 1 -0.11 -0.37 0.08 0.10 0.32 -0.01 -0.21 0.13 -0.03 12 1 -0.04 -0.13 0.04 0.12 0.18 -0.13 0.03 0.04 -0.12 13 1 -0.23 0.01 0.34 0.32 -0.04 -0.43 -0.09 -0.10 -0.05 14 1 -0.07 -0.22 0.15 0.00 0.01 -0.01 0.23 -0.02 -0.14 15 1 -0.06 -0.22 0.15 -0.01 -0.02 0.01 0.08 0.03 0.27 16 1 0.11 -0.37 -0.08 0.10 -0.32 -0.01 -0.21 -0.13 -0.03 31 32 33 A A A Frequencies -- 1671.4108 1688.8086 2706.0484 Red. masses -- 8.6644 7.7493 1.0856 Frc consts -- 14.2612 13.0219 4.6838 IR Inten -- 2.0649 0.0791 0.6618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.27 0.15 -0.25 0.22 0.25 0.00 0.00 0.00 2 6 0.15 -0.15 -0.15 0.21 -0.20 -0.22 0.00 0.01 -0.01 3 6 0.00 0.40 0.00 0.01 0.01 0.00 -0.02 0.00 0.05 4 6 0.00 -0.40 0.00 -0.01 0.00 0.00 0.02 0.00 -0.05 5 6 0.15 0.15 -0.16 -0.21 -0.19 0.22 0.00 0.01 0.01 6 6 -0.16 -0.27 0.15 0.25 0.22 -0.25 0.00 0.00 0.00 7 1 -0.06 0.03 0.12 0.03 -0.33 0.03 0.02 0.02 -0.03 8 1 0.01 -0.12 0.00 -0.01 -0.18 0.07 0.01 -0.07 0.00 9 1 0.09 0.03 -0.19 0.00 -0.01 -0.01 0.09 0.27 -0.38 10 1 -0.09 -0.03 0.19 0.03 -0.01 0.01 -0.21 -0.29 0.35 11 1 0.09 -0.12 -0.06 -0.10 0.14 0.11 0.05 -0.04 -0.11 12 1 -0.06 -0.02 0.12 -0.03 -0.33 -0.03 -0.02 0.02 0.03 13 1 0.01 0.12 0.00 0.01 -0.18 -0.07 -0.01 -0.07 0.00 14 1 0.09 -0.03 -0.19 0.00 -0.01 0.01 -0.09 0.27 0.38 15 1 -0.09 0.03 0.19 -0.03 -0.01 -0.01 0.21 -0.29 -0.35 16 1 0.09 0.12 -0.06 0.10 0.15 -0.12 -0.05 -0.04 0.11 34 35 36 A A A Frequencies -- 2710.0956 2712.4755 2738.4579 Red. masses -- 1.0888 1.0878 1.1065 Frc consts -- 4.7114 4.7155 4.8889 IR Inten -- 20.1846 16.2976 82.1932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.06 5 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.13 -0.11 -0.10 0.15 -0.02 -0.02 0.02 8 1 0.06 -0.37 0.01 -0.06 0.38 -0.01 -0.01 0.05 0.00 9 1 0.00 0.01 -0.01 0.02 0.06 -0.09 0.09 0.28 -0.38 10 1 0.02 0.03 -0.03 -0.05 -0.06 0.08 0.21 0.30 -0.36 11 1 -0.22 0.17 0.50 -0.20 0.16 0.46 0.01 0.00 -0.02 12 1 0.10 -0.08 -0.13 0.11 -0.10 -0.15 -0.02 0.02 0.02 13 1 0.06 0.37 0.01 0.05 0.37 0.01 -0.01 -0.05 0.00 14 1 0.00 -0.01 -0.01 -0.02 0.06 0.09 0.09 -0.28 -0.38 15 1 0.02 -0.03 -0.04 0.05 -0.06 -0.07 0.21 -0.30 -0.36 16 1 -0.21 -0.17 0.49 0.20 0.17 -0.47 0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 2751.7369 2761.1016 2766.1050 Red. masses -- 1.0743 1.0768 1.0507 Frc consts -- 4.7929 4.8365 4.7367 IR Inten -- 45.2261 135.2646 47.1800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.03 -0.02 0.04 0.01 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 5 6 0.00 0.02 0.01 0.00 0.02 0.01 0.01 0.01 -0.01 6 6 -0.03 0.03 0.04 -0.03 0.02 0.04 0.01 0.00 -0.01 7 1 -0.36 -0.30 0.48 0.34 0.29 -0.46 -0.12 -0.10 0.16 8 1 0.02 -0.16 0.01 -0.02 0.16 -0.01 -0.03 0.26 -0.02 9 1 -0.01 -0.02 0.03 -0.03 -0.08 0.13 -0.09 -0.22 0.35 10 1 -0.01 -0.01 0.01 0.07 0.09 -0.13 0.16 0.20 -0.28 11 1 0.05 -0.04 -0.12 0.04 -0.02 -0.09 -0.08 0.08 0.19 12 1 0.36 -0.30 -0.48 0.34 -0.29 -0.46 -0.12 0.10 0.16 13 1 -0.02 -0.16 -0.01 -0.02 -0.16 -0.01 -0.03 -0.26 -0.02 14 1 0.01 -0.02 -0.03 -0.03 0.08 0.13 -0.09 0.23 0.36 15 1 0.01 -0.01 -0.01 0.07 -0.09 -0.13 0.16 -0.20 -0.28 16 1 -0.05 -0.04 0.12 0.04 0.02 -0.08 -0.08 -0.08 0.19 40 41 42 A A A Frequencies -- 2767.4997 2775.6819 2777.9276 Red. masses -- 1.0531 1.0519 1.0536 Frc consts -- 4.7521 4.7750 4.7903 IR Inten -- 40.9962 35.0544 160.3831 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 0.02 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 3 6 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 4 6 0.00 0.02 0.00 0.00 0.02 0.00 0.01 0.04 0.00 5 6 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 0.02 0.02 0.02 -0.03 0.03 0.02 -0.03 8 1 -0.06 0.52 -0.04 -0.06 0.50 -0.04 0.02 -0.21 0.02 9 1 -0.04 -0.11 0.17 0.05 0.12 -0.20 -0.09 -0.24 0.38 10 1 -0.08 -0.10 0.14 -0.11 -0.13 0.19 -0.19 -0.24 0.33 11 1 0.14 -0.14 -0.32 -0.12 0.13 0.29 -0.06 0.06 0.15 12 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.03 0.02 0.04 13 1 0.06 0.52 0.04 -0.06 -0.51 -0.04 -0.02 -0.21 -0.02 14 1 0.04 -0.11 -0.17 0.05 -0.12 -0.20 0.09 -0.24 -0.38 15 1 0.08 -0.10 -0.14 -0.11 0.13 0.19 0.19 -0.24 -0.33 16 1 -0.14 -0.14 0.33 -0.12 -0.13 0.29 0.06 0.06 -0.15 ------------------- - 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 -- 415.75632 477.96873 750.39695 X 0.99957 -0.00018 -0.02934 Y 0.00018 1.00000 -0.00002 Z 0.02934 0.00001 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20833 0.18121 0.11542 Rotational constants (GHZ): 4.34086 3.77586 2.40505 1 imaginary frequencies ignored. Zero-point vibrational energy 339728.2 (Joules/Mol) 81.19698 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.62 303.65 349.47 471.22 499.82 (Kelvin) 674.36 833.44 847.48 953.17 1113.52 1217.53 1312.35 1354.40 1360.33 1411.34 1441.09 1501.48 1509.28 1568.97 1579.76 1629.02 1674.79 1805.32 1867.87 1894.16 1911.80 1914.55 1969.41 2253.91 2404.78 2429.82 3893.40 3899.22 3902.64 3940.03 3959.13 3972.60 3979.80 3981.81 3993.58 3996.81 Zero-point correction= 0.129396 (Hartree/Particle) Thermal correction to Energy= 0.136068 Thermal correction to Enthalpy= 0.137012 Thermal correction to Gibbs Free Energy= 0.099503 Sum of electronic and zero-point Energies= 0.238079 Sum of electronic and thermal Energies= 0.244751 Sum of electronic and thermal Enthalpies= 0.245696 Sum of electronic and thermal Free Energies= 0.208186 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.384 25.184 78.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.503 Vibrational 83.607 19.222 13.313 Vibration 1 0.604 1.950 3.471 Vibration 2 0.643 1.824 2.035 Vibration 3 0.659 1.775 1.782 Vibration 4 0.711 1.621 1.272 Vibration 5 0.725 1.581 1.178 Vibration 6 0.826 1.319 0.741 Vibration 7 0.936 1.076 0.487 Vibration 8 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.170585D-45 -45.768060 -105.384852 Total V=0 0.561916D+14 13.749671 31.659788 Vib (Bot) 0.422213D-58 -58.374468 -134.412181 Vib (Bot) 1 0.207067D+01 0.316111 0.727873 Vib (Bot) 2 0.940710D+00 -0.026544 -0.061120 Vib (Bot) 3 0.806209D+00 -0.093552 -0.215412 Vib (Bot) 4 0.571367D+00 -0.243085 -0.559724 Vib (Bot) 5 0.531992D+00 -0.274095 -0.631127 Vib (Bot) 6 0.360270D+00 -0.443372 -1.020903 Vib (Bot) 7 0.263249D+00 -0.579634 -1.334656 Vib (Bot) 8 0.256357D+00 -0.591154 -1.361183 Vib (V=0) 0.139079D+02 1.143263 2.632460 Vib (V=0) 1 0.263018D+01 0.419986 0.967053 Vib (V=0) 2 0.156533D+01 0.194607 0.448099 Vib (V=0) 3 0.144867D+01 0.160969 0.370645 Vib (V=0) 4 0.125925D+01 0.100112 0.230516 Vib (V=0) 5 0.123008D+01 0.089933 0.207078 Vib (V=0) 6 0.111627D+01 0.047771 0.109997 Vib (V=0) 7 0.106507D+01 0.027377 0.063037 Vib (V=0) 8 0.106189D+01 0.026079 0.060049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138233D+06 5.140611 11.836695 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148142 0.000043931 0.000030473 2 6 -0.007283487 0.017258684 0.007453048 3 6 0.007057741 -0.017271287 -0.007426590 4 6 -0.006396835 -0.017701027 -0.006949237 5 6 0.006485045 0.017748188 0.006988118 6 6 -0.000104436 -0.000040084 0.000039886 7 1 -0.000024735 -0.000008283 -0.000025019 8 1 0.000018600 -0.000008504 -0.000004586 9 1 0.000014156 -0.000004204 -0.000021076 10 1 0.000013641 0.000008864 -0.000015503 11 1 -0.000004714 -0.000012185 -0.000024240 12 1 0.000044027 0.000016110 -0.000021722 13 1 0.000012570 0.000015981 0.000000117 14 1 -0.000006768 -0.000049607 -0.000037643 15 1 -0.000007175 0.000004033 0.000004736 16 1 0.000034228 -0.000000609 0.000009239 ------------------------------------------------------------------- Cartesian Forces: Max 0.017748188 RMS 0.005806245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019868907 RMS 0.002998068 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 --- 0.00173 0.00849 0.01013 0.01705 0.01912 Eigenvalues --- 0.02214 0.02253 0.02390 0.02483 0.02504 Eigenvalues --- 0.02957 0.03670 0.03949 0.04002 0.04535 Eigenvalues --- 0.04569 0.04727 0.04759 0.04946 0.05734 Eigenvalues --- 0.05763 0.06031 0.10620 0.10923 0.11052 Eigenvalues --- 0.12919 0.25845 0.25935 0.26000 0.26135 Eigenvalues --- 0.26591 0.27319 0.27557 0.27748 0.27926 Eigenvalues --- 0.28082 0.40444 0.62191 0.62733 0.68996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 57.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054603 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56496 0.00047 0.00000 0.00013 0.00013 2.56509 R2 2.72023 0.00075 0.00000 -0.00028 -0.00028 2.71996 R3 2.05996 0.00003 0.00000 0.00013 0.00013 2.06009 R4 4.15740 0.01985 0.00000 0.00000 0.00000 4.15740 R5 2.04469 -0.00002 0.00000 -0.00013 -0.00013 2.04456 R6 2.05024 0.00002 0.00000 0.00012 0.00012 2.05036 R7 2.56410 -0.00071 0.00000 0.00021 0.00021 2.56431 R8 2.04656 0.00001 0.00000 0.00003 0.00003 2.04660 R9 2.04563 0.00001 0.00000 -0.00003 -0.00003 2.04560 R10 4.15740 0.01987 0.00000 0.00000 0.00000 4.15740 R11 2.04567 -0.00001 0.00000 -0.00007 -0.00007 2.04560 R12 2.04653 0.00002 0.00000 0.00007 0.00007 2.04660 R13 2.56509 0.00040 0.00000 0.00000 0.00000 2.56509 R14 2.05042 -0.00001 0.00000 -0.00006 -0.00006 2.05036 R15 2.04452 0.00001 0.00000 0.00004 0.00004 2.04456 R16 2.05990 0.00004 0.00000 0.00019 0.00019 2.06009 A1 2.11855 0.00066 0.00000 0.00008 0.00008 2.11863 A2 2.11061 -0.00035 0.00000 -0.00028 -0.00028 2.11033 A3 2.04132 -0.00025 0.00000 0.00013 0.00013 2.04145 A4 1.72006 0.00042 0.00000 -0.00008 -0.00008 1.71998 A5 2.12706 0.00021 0.00000 0.00020 0.00020 2.12726 A6 2.14649 -0.00024 0.00000 -0.00044 -0.00044 2.14605 A7 1.78910 -0.00054 0.00000 -0.00029 -0.00029 1.78881 A8 1.43327 0.00018 0.00000 0.00018 0.00018 1.43345 A9 1.97672 0.00000 0.00000 0.00029 0.00029 1.97701 A10 1.91750 -0.00109 0.00000 0.00029 0.00029 1.91779 A11 1.50423 0.00050 0.00000 0.00034 0.00034 1.50457 A12 1.50501 0.00044 0.00000 -0.00044 -0.00044 1.50457 A13 2.12735 -0.00023 0.00000 -0.00038 -0.00038 2.12698 A14 2.13105 0.00029 0.00000 0.00012 0.00012 2.13117 A15 1.99239 0.00001 0.00000 0.00021 0.00021 1.99260 A16 1.91811 -0.00113 0.00000 -0.00031 -0.00031 1.91780 A17 2.13086 0.00029 0.00000 0.00031 0.00031 2.13117 A18 2.12733 -0.00023 0.00000 -0.00035 -0.00035 2.12698 A19 1.50509 0.00046 0.00000 -0.00050 -0.00050 1.50459 A20 1.50307 0.00053 0.00000 0.00147 0.00147 1.50455 A21 1.99274 0.00000 0.00000 -0.00013 -0.00013 1.99260 A22 1.71991 0.00044 0.00000 0.00008 0.00008 1.71999 A23 1.43387 0.00016 0.00000 -0.00044 -0.00044 1.43344 A24 1.78845 -0.00053 0.00000 0.00037 0.00037 1.78881 A25 2.14600 -0.00022 0.00000 0.00005 0.00005 2.14605 A26 2.12739 0.00018 0.00000 -0.00013 -0.00013 2.12726 A27 1.97693 -0.00001 0.00000 0.00008 0.00008 1.97701 A28 2.11856 0.00067 0.00000 0.00008 0.00008 2.11864 A29 2.04116 -0.00024 0.00000 0.00029 0.00029 2.04145 A30 2.11067 -0.00037 0.00000 -0.00034 -0.00034 2.11033 D1 -1.05340 -0.00074 0.00000 -0.00008 -0.00008 -1.05348 D2 -2.98326 -0.00045 0.00000 0.00027 0.00027 -2.98299 D3 0.44967 -0.00028 0.00000 0.00004 0.00004 0.44971 D4 1.91239 -0.00035 0.00000 -0.00053 -0.00053 1.91187 D5 -0.01747 -0.00007 0.00000 -0.00018 -0.00018 -0.01765 D6 -2.86772 0.00010 0.00000 -0.00042 -0.00042 -2.86813 D7 -0.00049 0.00001 0.00000 0.00049 0.00049 0.00000 D8 2.97139 0.00037 0.00000 0.00060 0.00060 2.97199 D9 -2.97296 -0.00035 0.00000 0.00097 0.00097 -2.97199 D10 -0.00108 0.00001 0.00000 0.00107 0.00107 0.00000 D11 0.90978 -0.00050 0.00000 -0.00062 -0.00062 0.90916 D12 -1.23008 -0.00028 0.00000 -0.00039 -0.00039 -1.23047 D13 3.05392 -0.00019 0.00000 -0.00062 -0.00062 3.05331 D14 3.09968 -0.00030 0.00000 -0.00054 -0.00054 3.09914 D15 0.95981 -0.00009 0.00000 -0.00031 -0.00031 0.95950 D16 -1.03937 0.00001 0.00000 -0.00054 -0.00054 -1.03990 D17 -1.22549 -0.00024 0.00000 -0.00019 -0.00019 -1.22568 D18 2.91783 -0.00002 0.00000 0.00003 0.00003 2.91787 D19 0.91865 0.00007 0.00000 -0.00019 -0.00019 0.91846 D20 -0.00067 0.00000 0.00000 0.00063 0.00063 -0.00003 D21 1.71519 -0.00006 0.00000 -0.00007 -0.00007 1.71512 D22 -1.71237 0.00020 0.00000 -0.00086 -0.00085 -1.71323 D23 1.71209 -0.00021 0.00000 0.00109 0.00109 1.71318 D24 -2.85523 -0.00027 0.00000 0.00038 0.00038 -2.85485 D25 0.00039 -0.00001 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:47:33 2018.