Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7236. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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; 1/14=-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 0.66578 1.33102 -0.02014 C -0.66758 1.33043 0.00981 C -1.51138 0.09871 0.06027 C -0.76824 -1.24594 -0.1401 C 0.76991 -1.24503 0.13978 C 1.51119 0.10082 -0.05969 H 1.22998 2.26442 -0.03039 H -1.23323 2.26266 0.02951 H -2.04333 0.08755 1.05535 H -1.25888 -2.04663 0.5413 H 0.96144 -1.60528 1.22105 H 2.05447 0.0903 -1.05385 H -2.32428 0.18748 -0.71408 H -0.959 -1.60621 -1.22174 H 1.26131 -2.04453 -0.54203 H 2.32342 0.19024 0.71527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 estimate D2E/DX2 ! ! R2 R(1,6) 1.4932 estimate D2E/DX2 ! ! R3 R(1,7) 1.0907 estimate D2E/DX2 ! ! R4 R(2,3) 1.4939 estimate D2E/DX2 ! ! R5 R(2,8) 1.0906 estimate D2E/DX2 ! ! R6 R(3,4) 1.5494 estimate D2E/DX2 ! ! R7 R(3,9) 1.1284 estimate D2E/DX2 ! ! R8 R(3,13) 1.1262 estimate D2E/DX2 ! ! R9 R(4,5) 1.5634 estimate D2E/DX2 ! ! R10 R(4,10) 1.1602 estimate D2E/DX2 ! ! R11 R(4,14) 1.1559 estimate D2E/DX2 ! ! R12 R(5,6) 1.5494 estimate D2E/DX2 ! ! R13 R(5,11) 1.1557 estimate D2E/DX2 ! ! R14 R(5,15) 1.16 estimate D2E/DX2 ! ! R15 R(6,12) 1.133 estimate D2E/DX2 ! ! R16 R(6,16) 1.1262 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.4893 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.1808 estimate D2E/DX2 ! ! A3 A(6,1,7) 114.3255 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4589 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.2354 estimate D2E/DX2 ! ! A6 A(3,2,8) 114.2814 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.1226 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.7114 estimate D2E/DX2 ! ! A9 A(2,3,13) 108.6321 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.3647 estimate D2E/DX2 ! ! A11 A(4,3,13) 109.008 estimate D2E/DX2 ! ! A12 A(9,3,13) 105.4761 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.6305 estimate D2E/DX2 ! ! A14 A(3,4,10) 108.6718 estimate D2E/DX2 ! ! A15 A(3,4,14) 108.2015 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.1382 estimate D2E/DX2 ! ! A17 A(5,4,14) 109.2726 estimate D2E/DX2 ! ! A18 A(10,4,14) 105.3485 estimate D2E/DX2 ! ! A19 A(4,5,6) 116.6258 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.2907 estimate D2E/DX2 ! ! A21 A(4,5,15) 108.129 estimate D2E/DX2 ! ! A22 A(6,5,11) 108.176 estimate D2E/DX2 ! ! A23 A(6,5,15) 108.6836 estimate D2E/DX2 ! ! A24 A(11,5,15) 105.36 estimate D2E/DX2 ! ! A25 A(1,6,5) 116.1906 estimate D2E/DX2 ! ! A26 A(1,6,12) 107.6003 estimate D2E/DX2 ! ! A27 A(1,6,16) 108.9468 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.5313 estimate D2E/DX2 ! ! A29 A(5,6,16) 108.9924 estimate D2E/DX2 ! ! A30 A(12,6,16) 104.9939 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 2.4221 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.4726 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.3856 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.2803 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -8.4881 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 114.6665 estimate D2E/DX2 ! ! D7 D(2,1,6,16) -132.0133 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 172.2703 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -64.5751 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 48.7451 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -9.0148 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 113.9612 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -132.2553 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 172.7625 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -64.2616 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 49.5219 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 21.3557 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 143.839 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -102.2557 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -100.7513 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 21.7319 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 135.6373 estimate D2E/DX2 ! ! D23 D(13,3,4,5) 144.4001 estimate D2E/DX2 ! ! D24 D(13,3,4,10) -93.1167 estimate D2E/DX2 ! ! D25 D(13,3,4,14) 20.7887 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -27.5308 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 95.5053 estimate D2E/DX2 ! ! D28 D(3,4,5,15) -150.2962 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -150.2914 estimate D2E/DX2 ! ! D30 D(10,4,5,11) -27.2553 estimate D2E/DX2 ! ! D31 D(10,4,5,15) 86.9432 estimate D2E/DX2 ! ! D32 D(14,4,5,6) 95.5282 estimate D2E/DX2 ! ! D33 D(14,4,5,11) -141.4356 estimate D2E/DX2 ! ! D34 D(14,4,5,15) -27.2372 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 20.8589 estimate D2E/DX2 ! ! D36 D(4,5,6,12) -101.2834 estimate D2E/DX2 ! ! D37 D(4,5,6,16) 144.3604 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -102.7522 estimate D2E/DX2 ! ! D39 D(11,5,6,12) 135.1054 estimate D2E/DX2 ! ! D40 D(11,5,6,16) 20.7492 estimate D2E/DX2 ! ! D41 D(15,5,6,1) 143.336 estimate D2E/DX2 ! ! D42 D(15,5,6,12) 21.1937 estimate D2E/DX2 ! ! D43 D(15,5,6,16) -93.1625 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 0.665780 1.331023 -0.020142 2 6 0 -0.667583 1.330431 0.009810 3 6 0 -1.511375 0.098708 0.060272 4 6 0 -0.768240 -1.245944 -0.140101 5 6 0 0.769914 -1.245032 0.139784 6 6 0 1.511186 0.100815 -0.059688 7 1 0 1.229984 2.264417 -0.030389 8 1 0 -1.233234 2.262664 0.029505 9 1 0 -2.043335 0.087546 1.055348 10 1 0 -1.258877 -2.046628 0.541303 11 1 0 0.961440 -1.605281 1.221050 12 1 0 2.054469 0.090296 -1.053852 13 1 0 -2.324284 0.187477 -0.714080 14 1 0 -0.958997 -1.606210 -1.221736 15 1 0 1.261314 -2.044525 -0.542032 16 1 0 2.323422 0.190242 0.715273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333700 0.000000 3 C 2.503012 1.493878 0.000000 4 C 2.951536 2.582695 1.549351 0.000000 5 C 2.583114 2.952338 2.648818 1.563411 0.000000 6 C 1.493214 2.502762 3.024941 2.648775 1.549380 7 H 1.090713 2.115350 3.494791 4.040739 3.543565 8 H 2.115815 1.090600 2.181975 3.543348 4.040878 9 H 3.168946 2.128522 1.128398 2.198445 3.244748 10 H 3.927856 3.469386 2.213055 1.160229 2.218055 11 H 3.201539 3.569205 3.219596 2.230168 1.155681 12 H 2.129887 3.174725 3.735852 3.253946 2.204076 13 H 3.275627 2.138929 1.126198 2.192127 3.515000 14 H 3.565258 3.197732 2.203500 1.155904 2.230094 15 H 3.467182 3.926258 3.555843 2.217740 1.159972 16 H 2.142427 3.277777 3.891410 3.514636 2.191937 6 7 8 9 10 6 C 0.000000 7 H 2.181996 0.000000 8 H 3.494766 2.463947 0.000000 9 H 3.725332 4.078261 2.537667 0.000000 10 H 3.556115 5.010626 4.339653 2.331162 0.000000 11 H 2.203015 4.075878 4.604060 3.452795 2.363610 12 H 1.132974 2.540483 4.086788 4.608767 4.253143 13 H 3.891859 4.173001 2.459616 1.794378 2.775302 14 H 3.219642 4.603553 4.075414 3.038044 1.841793 15 H 2.213047 4.339325 5.010120 4.244768 2.743170 16 H 1.126183 2.460451 4.173130 4.381183 4.226904 11 12 13 14 15 11 H 0.000000 12 H 3.040538 0.000000 13 H 4.213632 4.392991 0.000000 14 H 3.107295 3.462267 2.310635 0.000000 15 H 1.841553 2.334205 4.227049 2.363027 0.000000 16 H 2.309699 1.792241 4.862533 4.213492 2.775441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665976 1.330843 -0.016863 2 6 0 -0.667392 1.330620 0.012884 3 6 0 -1.511571 0.099087 0.061484 4 6 0 -0.768820 -1.245511 -0.140667 5 6 0 0.769292 -1.245467 0.139454 6 6 0 1.511009 0.100431 -0.058011 7 1 0 1.230469 2.264076 -0.025710 8 1 0 -1.232759 2.262998 0.033805 9 1 0 -2.043687 0.086689 1.056462 10 1 0 -1.259808 -2.047001 0.539534 11 1 0 0.960541 -1.607296 1.220241 12 1 0 2.054441 0.091144 -1.052105 13 1 0 -2.324334 0.189196 -0.712867 14 1 0 -0.959522 -1.604195 -1.222837 15 1 0 1.260550 -2.044151 -0.543411 16 1 0 2.323153 0.188517 0.717200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370284 4.4109142 2.3940509 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674946807 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) = 0.618835600704E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.04658 -0.94298 -0.93220 -0.78500 -0.75566 Alpha occ. eigenvalues -- -0.60857 -0.60508 -0.56613 -0.52067 -0.51119 Alpha occ. eigenvalues -- -0.47795 -0.46992 -0.46560 -0.41373 -0.40186 Alpha occ. eigenvalues -- -0.39852 -0.34177 Alpha virt. eigenvalues -- 0.05811 0.15157 0.15550 0.17244 0.17387 Alpha virt. eigenvalues -- 0.18517 0.19420 0.20445 0.21572 0.21715 Alpha virt. eigenvalues -- 0.22718 0.22808 0.22838 0.23270 0.23720 Alpha virt. eigenvalues -- 0.23927 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156043 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254179 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.237737 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.237471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254364 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 0.868831 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868777 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878392 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863249 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 0.866578 0.000000 0.000000 0.000000 14 H 0.000000 0.874644 0.000000 0.000000 15 H 0.000000 0.000000 0.878387 0.000000 16 H 0.000000 0.000000 0.000000 0.866771 Mulliken charges: 1 1 C -0.156043 2 C -0.156575 3 C -0.254179 4 C -0.237737 5 C -0.237471 6 C -0.254364 7 H 0.131169 8 H 0.131223 9 H 0.136726 10 H 0.121608 11 H 0.125273 12 H 0.136751 13 H 0.133422 14 H 0.125356 15 H 0.121613 16 H 0.133229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024874 2 C -0.025352 3 C 0.015969 4 C 0.009226 5 C 0.009415 6 C 0.015616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0087 Y= -0.4847 Z= 0.0076 Tot= 0.4849 N-N= 1.445674946807D+02 E-N=-2.476392725375D+02 KE=-2.099647950494D+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 0.000808027 -0.001498180 0.000286139 2 6 -0.000738238 -0.001673896 0.001108575 3 6 -0.003032587 -0.009800165 0.002143598 4 6 0.002133985 -0.011974267 -0.003503840 5 6 -0.002052535 -0.011627440 0.003254987 6 6 0.004570003 -0.010063118 -0.004411141 7 1 -0.000039168 -0.000110830 -0.000272779 8 1 0.000070463 -0.000060923 -0.000386344 9 1 0.004378619 -0.000845452 -0.007486051 10 1 0.011485045 0.018082173 -0.015853602 11 1 -0.006137901 0.008100189 -0.022744252 12 1 -0.005705143 -0.001148267 0.008974668 13 1 0.005902834 -0.001918499 0.005816709 14 1 0.006118952 0.008143772 0.022832216 15 1 -0.011454569 0.017992265 0.015805679 16 1 -0.006307786 -0.001597364 -0.005564561 ------------------------------------------------------------------- Cartesian Forces: Max 0.022832216 RMS 0.008619362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026646297 RMS 0.006871421 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 --- 0.00299 0.00475 0.01299 0.01450 0.01920 Eigenvalues --- 0.02620 0.02759 0.03328 0.03710 0.04677 Eigenvalues --- 0.04956 0.05492 0.05586 0.08464 0.08969 Eigenvalues --- 0.08971 0.10024 0.10052 0.10522 0.12351 Eigenvalues --- 0.12804 0.15993 0.15999 0.20991 0.21119 Eigenvalues --- 0.21990 0.26149 0.27117 0.27453 0.27812 Eigenvalues --- 0.27834 0.28186 0.28205 0.30284 0.30727 Eigenvalues --- 0.30943 0.30945 0.32294 0.32661 0.34730 Eigenvalues --- 0.34743 0.56697 RFO step: Lambda=-1.49747585D-02 EMin= 2.99200633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04088640 RMS(Int)= 0.00065824 Iteration 2 RMS(Cart)= 0.00072566 RMS(Int)= 0.00013621 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00013621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52033 -0.00125 0.00000 -0.00097 -0.00103 2.51930 R2 2.82176 -0.00250 0.00000 -0.00611 -0.00615 2.81562 R3 2.06115 -0.00011 0.00000 -0.00031 -0.00031 2.06084 R4 2.82302 -0.00246 0.00000 -0.00609 -0.00612 2.81690 R5 2.06093 -0.00010 0.00000 -0.00026 -0.00026 2.06067 R6 2.92785 -0.01490 0.00000 -0.05206 -0.05202 2.87583 R7 2.13236 -0.00866 0.00000 -0.02687 -0.02687 2.10550 R8 2.12821 -0.00841 0.00000 -0.02593 -0.02593 2.10228 R9 2.95442 -0.02526 0.00000 -0.09263 -0.09258 2.86184 R10 2.19251 -0.02665 0.00000 -0.09091 -0.09091 2.10160 R11 2.18434 -0.02491 0.00000 -0.08393 -0.08393 2.10041 R12 2.92790 -0.01518 0.00000 -0.05295 -0.05291 2.87499 R13 2.18392 -0.02482 0.00000 -0.08357 -0.08357 2.10035 R14 2.19203 -0.02654 0.00000 -0.09050 -0.09050 2.10153 R15 2.14101 -0.01060 0.00000 -0.03335 -0.03335 2.10766 R16 2.12818 -0.00851 0.00000 -0.02622 -0.02622 2.10196 A1 2.17275 -0.00306 0.00000 -0.01110 -0.01134 2.16141 A2 2.11500 0.00156 0.00000 0.00575 0.00586 2.12087 A3 1.99536 0.00149 0.00000 0.00540 0.00551 2.00087 A4 2.17222 -0.00297 0.00000 -0.01081 -0.01108 2.16114 A5 2.11596 0.00146 0.00000 0.00537 0.00545 2.12140 A6 1.99459 0.00153 0.00000 0.00589 0.00596 2.00055 A7 2.02672 -0.00118 0.00000 -0.00862 -0.00865 2.01807 A8 1.87992 0.00137 0.00000 0.01208 0.01197 1.89189 A9 1.89599 0.00085 0.00000 0.00542 0.00546 1.90145 A10 1.90877 -0.00066 0.00000 -0.00287 -0.00292 1.90585 A11 1.90255 -0.00031 0.00000 -0.00698 -0.00689 1.89566 A12 1.84090 0.00006 0.00000 0.00216 0.00210 1.84301 A13 2.03559 0.00399 0.00000 0.01003 0.00981 2.04540 A14 1.89668 -0.00176 0.00000 -0.00799 -0.00805 1.88863 A15 1.88847 0.00043 0.00000 0.01273 0.01297 1.90144 A16 1.88737 -0.00146 0.00000 -0.00976 -0.00960 1.87776 A17 1.90717 -0.00236 0.00000 -0.00942 -0.00958 1.89759 A18 1.83868 0.00091 0.00000 0.00391 0.00385 1.84253 A19 2.03550 0.00400 0.00000 0.00996 0.00973 2.04523 A20 1.90748 -0.00239 0.00000 -0.00905 -0.00920 1.89828 A21 1.88721 -0.00144 0.00000 -0.01018 -0.01003 1.87718 A22 1.88803 0.00045 0.00000 0.01313 0.01338 1.90141 A23 1.89689 -0.00177 0.00000 -0.00828 -0.00834 1.88855 A24 1.83888 0.00091 0.00000 0.00390 0.00384 1.84272 A25 2.02791 -0.00106 0.00000 -0.00852 -0.00858 2.01933 A26 1.87798 0.00158 0.00000 0.01374 0.01364 1.89162 A27 1.90148 0.00046 0.00000 0.00187 0.00190 1.90338 A28 1.91168 -0.00106 0.00000 -0.00563 -0.00568 1.90601 A29 1.90228 -0.00011 0.00000 -0.00559 -0.00551 1.89677 A30 1.83249 0.00034 0.00000 0.00578 0.00573 1.83822 D1 0.04227 -0.00010 0.00000 -0.01933 -0.01897 0.02330 D2 -3.13239 0.00037 0.00000 -0.00138 -0.00113 -3.13352 D3 -3.11342 -0.00012 0.00000 -0.01466 -0.01440 -3.12782 D4 -0.00489 0.00035 0.00000 0.00330 0.00344 -0.00145 D5 -0.14815 0.00036 0.00000 0.00092 0.00110 -0.14704 D6 2.00131 -0.00053 0.00000 -0.00154 -0.00161 1.99970 D7 -2.30407 0.00091 0.00000 0.01315 0.01315 -2.29091 D8 3.00668 0.00038 0.00000 -0.00348 -0.00320 3.00349 D9 -1.12705 -0.00051 0.00000 -0.00594 -0.00591 -1.13295 D10 0.85076 0.00092 0.00000 0.00875 0.00885 0.85962 D11 -0.15734 0.00048 0.00000 0.00466 0.00481 -0.15253 D12 1.98900 -0.00013 0.00000 0.00442 0.00434 1.99334 D13 -2.30829 0.00106 0.00000 0.01580 0.01579 -2.29250 D14 3.01527 0.00004 0.00000 -0.01220 -0.01194 3.00334 D15 -1.12158 -0.00057 0.00000 -0.01244 -0.01240 -1.13398 D16 0.86432 0.00062 0.00000 -0.00106 -0.00095 0.86337 D17 0.37273 0.00078 0.00000 0.03378 0.03359 0.40631 D18 2.51046 0.00029 0.00000 0.02154 0.02130 2.53177 D19 -1.78470 0.00068 0.00000 0.02861 0.02835 -1.75635 D20 -1.75844 0.00035 0.00000 0.02626 0.02628 -1.73216 D21 0.37929 -0.00014 0.00000 0.01402 0.01400 0.39329 D22 2.36732 0.00025 0.00000 0.02109 0.02104 2.38836 D23 2.52026 0.00081 0.00000 0.02906 0.02909 2.54935 D24 -1.62519 0.00031 0.00000 0.01682 0.01681 -1.60838 D25 0.36283 0.00070 0.00000 0.02389 0.02385 0.38668 D26 -0.48050 -0.00230 0.00000 -0.05759 -0.05787 -0.53838 D27 1.66688 -0.00070 0.00000 -0.04001 -0.04023 1.62666 D28 -2.62316 -0.00163 0.00000 -0.04548 -0.04560 -2.66877 D29 -2.62308 -0.00163 0.00000 -0.04625 -0.04638 -2.66946 D30 -0.47569 -0.00003 0.00000 -0.02867 -0.02873 -0.50443 D31 1.51744 -0.00096 0.00000 -0.03415 -0.03411 1.48333 D32 1.66728 -0.00071 0.00000 -0.04082 -0.04104 1.62624 D33 -2.46852 0.00089 0.00000 -0.02324 -0.02340 -2.49191 D34 -0.47538 -0.00004 0.00000 -0.02871 -0.02877 -0.50415 D35 0.36406 0.00087 0.00000 0.03716 0.03699 0.40105 D36 -1.76773 0.00040 0.00000 0.02960 0.02963 -1.73810 D37 2.51956 0.00062 0.00000 0.02880 0.02884 2.54840 D38 -1.79336 0.00078 0.00000 0.03121 0.03096 -1.76241 D39 2.35803 0.00031 0.00000 0.02365 0.02360 2.38164 D40 0.36214 0.00053 0.00000 0.02285 0.02281 0.38495 D41 2.50169 0.00039 0.00000 0.02408 0.02386 2.52554 D42 0.36990 -0.00008 0.00000 0.01653 0.01650 0.38640 D43 -1.62599 0.00014 0.00000 0.01572 0.01571 -1.61028 Item Value Threshold Converged? Maximum Force 0.026646 0.000450 NO RMS Force 0.006871 0.000300 NO Maximum Displacement 0.119146 0.001800 NO RMS Displacement 0.041108 0.001200 NO Predicted change in Energy=-8.066703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665626 1.320988 -0.027036 2 6 0 -0.666644 1.320455 0.021581 3 6 0 -1.494720 0.081902 0.069345 4 6 0 -0.741374 -1.222340 -0.148301 5 6 0 0.743806 -1.221424 0.147843 6 6 0 1.494871 0.083812 -0.068621 7 1 0 1.234944 2.250895 -0.048171 8 1 0 -1.237133 2.249524 0.043394 9 1 0 -2.015060 0.044545 1.053851 10 1 0 -1.210368 -2.004894 0.487674 11 1 0 0.899642 -1.557878 1.195628 12 1 0 2.020861 0.045823 -1.051391 13 1 0 -2.301630 0.157312 -0.692767 14 1 0 -0.895947 -1.557728 -1.196648 15 1 0 1.213417 -2.002355 -0.489609 16 1 0 2.301291 0.161362 0.693552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333156 0.000000 3 C 2.492331 1.490639 0.000000 4 C 2.909101 2.549559 1.521824 0.000000 5 C 2.549619 2.909719 2.591490 1.514418 0.000000 6 C 1.489960 2.491901 2.992773 2.590980 1.521380 7 H 1.090549 2.118164 3.488467 3.997401 3.512355 8 H 2.118403 1.090460 2.183027 3.512316 3.997814 9 H 3.159699 2.124088 1.114181 2.161583 3.167786 10 H 3.853020 3.401591 2.147224 1.112119 2.132629 11 H 3.136485 3.480868 3.112935 2.147479 1.111458 12 H 2.124150 3.162063 3.690076 3.170765 2.162163 13 H 3.256063 2.129877 1.112477 2.152738 3.447060 14 H 3.477572 3.133784 2.156306 1.111490 2.146986 15 H 3.399802 3.851884 3.462739 2.132164 1.112084 16 H 2.130582 3.256329 3.847810 3.446905 2.153057 6 7 8 9 10 6 C 0.000000 7 H 2.182711 0.000000 8 H 3.488080 2.473773 0.000000 9 H 3.685254 4.079823 2.547180 0.000000 10 H 3.462726 4.937450 4.277636 2.273386 0.000000 11 H 2.155868 4.020723 4.515503 3.329166 2.270059 12 H 1.115324 2.546853 4.082815 4.552000 4.124924 13 H 3.848166 4.160042 2.460170 1.773559 2.694333 14 H 3.111770 4.512793 4.018616 2.980677 1.770807 15 H 2.146751 4.276150 4.936371 4.122515 2.613393 16 H 1.112310 2.460365 4.159756 4.332937 4.131198 11 12 13 14 15 11 H 0.000000 12 H 2.979611 0.000000 13 H 4.093416 4.338775 0.000000 14 H 2.991175 3.331703 2.274027 0.000000 15 H 1.770886 2.272135 4.130495 2.268704 0.000000 16 H 2.274309 1.771106 4.807159 4.092732 2.695368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664368 1.322212 -0.021540 2 6 0 -0.668148 1.320668 0.019765 3 6 0 -1.495564 0.081473 0.061980 4 6 0 -0.740079 -1.222042 -0.152585 5 6 0 0.743453 -1.220284 0.151706 6 6 0 1.494737 0.085676 -0.059575 7 1 0 1.233111 2.252550 -0.038797 8 1 0 -1.239430 2.249302 0.039198 9 1 0 -2.021271 0.042935 1.043585 10 1 0 -1.211981 -2.005455 0.480173 11 1 0 0.893784 -1.557477 1.200058 12 1 0 2.026139 0.048870 -1.039475 13 1 0 -2.298335 0.156914 -0.704487 14 1 0 -0.888651 -1.556689 -1.202036 15 1 0 1.217128 -2.000353 -0.483791 16 1 0 2.296904 0.163193 0.707074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6676144 4.5413035 2.4639336 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0621548931 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000063 0.001922 -0.000512 Ang= 0.23 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) = -0.401575534511E-03 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281170 0.003603581 0.000277940 2 6 -0.000473534 0.003312880 0.000152239 3 6 -0.007200327 0.003977467 0.002833159 4 6 -0.008634813 -0.008768070 -0.005733654 5 6 0.008516178 -0.008835382 0.005752756 6 6 0.008011651 0.003884181 -0.003638470 7 1 -0.000238328 -0.000075287 -0.000168385 8 1 0.000244683 -0.000059511 -0.000027910 9 1 0.000287012 0.000936881 -0.000411898 10 1 -0.001299260 -0.000977314 -0.001818177 11 1 0.000147173 0.001016076 -0.000032113 12 1 -0.000644084 0.000903568 0.000668929 13 1 -0.000596227 0.000503972 0.000784159 14 1 -0.000199120 0.001040773 0.000040521 15 1 0.001338580 -0.001036760 0.001826457 16 1 0.000459245 0.000572945 -0.000505553 ------------------------------------------------------------------- Cartesian Forces: Max 0.008835382 RMS 0.003475748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015629087 RMS 0.002479539 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= -6.59D-03 DEPred=-8.07D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3399D-01 Trust test= 8.17D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00472 0.01293 0.01448 0.01924 Eigenvalues --- 0.02601 0.02784 0.03356 0.03773 0.04668 Eigenvalues --- 0.04938 0.05528 0.05625 0.08460 0.09052 Eigenvalues --- 0.09094 0.09931 0.09982 0.10462 0.12309 Eigenvalues --- 0.12827 0.15998 0.15999 0.20814 0.20999 Eigenvalues --- 0.21991 0.23555 0.26932 0.27102 0.27823 Eigenvalues --- 0.28021 0.28196 0.30181 0.30662 0.30872 Eigenvalues --- 0.30944 0.31824 0.32258 0.34730 0.34743 Eigenvalues --- 0.40816 0.56874 RFO step: Lambda=-2.77880714D-03 EMin= 3.05961652D-03 Quartic linear search produced a step of -0.12288. Iteration 1 RMS(Cart)= 0.05050685 RMS(Int)= 0.00174808 Iteration 2 RMS(Cart)= 0.00199861 RMS(Int)= 0.00040446 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00040445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51930 0.00289 0.00013 0.00531 0.00591 2.52521 R2 2.81562 0.00449 0.00076 0.01153 0.01254 2.82816 R3 2.06084 -0.00019 0.00004 -0.00053 -0.00049 2.06035 R4 2.81690 0.00421 0.00075 0.01076 0.01179 2.82869 R5 2.06067 -0.00018 0.00003 -0.00050 -0.00047 2.06020 R6 2.87583 0.01027 0.00639 0.01845 0.02464 2.90047 R7 2.10550 -0.00053 0.00330 -0.00759 -0.00429 2.10121 R8 2.10228 -0.00007 0.00319 -0.00610 -0.00291 2.09936 R9 2.86184 0.01563 0.01138 0.02608 0.03695 2.89879 R10 2.10160 0.00020 0.01117 -0.02021 -0.00904 2.09256 R11 2.10041 -0.00032 0.01031 -0.02019 -0.00987 2.09054 R12 2.87499 0.01047 0.00650 0.01894 0.02522 2.90021 R13 2.10035 -0.00032 0.01027 -0.02008 -0.00981 2.09054 R14 2.10153 0.00025 0.01112 -0.01996 -0.00884 2.09269 R15 2.10766 -0.00092 0.00410 -0.01021 -0.00611 2.10154 R16 2.10196 0.00003 0.00322 -0.00590 -0.00267 2.09929 A1 2.16141 0.00176 0.00139 0.00210 0.00311 2.16452 A2 2.12087 -0.00105 -0.00072 -0.00186 -0.00240 2.11847 A3 2.00087 -0.00072 -0.00068 -0.00018 -0.00068 2.00019 A4 2.16114 0.00181 0.00136 0.00226 0.00323 2.16437 A5 2.12140 -0.00109 -0.00067 -0.00207 -0.00260 2.11881 A6 2.00055 -0.00071 -0.00073 0.00005 -0.00055 2.00000 A7 2.01807 0.00004 0.00106 -0.00955 -0.00960 2.00848 A8 1.89189 -0.00027 -0.00147 0.00301 0.00185 1.89374 A9 1.90145 -0.00065 -0.00067 -0.00219 -0.00245 1.89900 A10 1.90585 0.00065 0.00036 0.00825 0.00902 1.91487 A11 1.89566 0.00055 0.00085 0.00324 0.00428 1.89994 A12 1.84301 -0.00037 -0.00026 -0.00224 -0.00266 1.84035 A13 2.04540 -0.00203 -0.00121 -0.01916 -0.02209 2.02331 A14 1.88863 0.00020 0.00099 0.00240 0.00408 1.89271 A15 1.90144 0.00031 -0.00159 0.00379 0.00263 1.90407 A16 1.87776 0.00124 0.00118 0.01173 0.01349 1.89125 A17 1.89759 0.00109 0.00118 0.00515 0.00676 1.90435 A18 1.84253 -0.00072 -0.00047 -0.00245 -0.00323 1.83930 A19 2.04523 -0.00206 -0.00120 -0.01911 -0.02204 2.02319 A20 1.89828 0.00106 0.00113 0.00475 0.00631 1.90460 A21 1.87718 0.00127 0.00123 0.01185 0.01367 1.89085 A22 1.90141 0.00036 -0.00164 0.00404 0.00282 1.90423 A23 1.88855 0.00021 0.00102 0.00255 0.00427 1.89282 A24 1.84272 -0.00074 -0.00047 -0.00264 -0.00342 1.83930 A25 2.01933 -0.00007 0.00105 -0.01017 -0.01027 2.00906 A26 1.89162 -0.00019 -0.00168 0.00386 0.00251 1.89413 A27 1.90338 -0.00072 -0.00023 -0.00437 -0.00417 1.89921 A28 1.90601 0.00061 0.00070 0.00754 0.00866 1.91466 A29 1.89677 0.00058 0.00068 0.00313 0.00399 1.90076 A30 1.83822 -0.00023 -0.00070 0.00095 0.00009 1.83831 D1 0.02330 -0.00070 0.00233 -0.03229 -0.03019 -0.00689 D2 -3.13352 -0.00039 0.00014 -0.01240 -0.01246 3.13720 D3 -3.12782 -0.00052 0.00177 -0.02320 -0.02163 3.13374 D4 -0.00145 -0.00021 -0.00042 -0.00331 -0.00390 -0.00535 D5 -0.14704 -0.00013 -0.00014 -0.01062 -0.01088 -0.15792 D6 1.99970 0.00047 0.00020 -0.00485 -0.00481 1.99489 D7 -2.29091 -0.00028 -0.00162 -0.00395 -0.00555 -2.29646 D8 3.00349 -0.00031 0.00039 -0.01914 -0.01891 2.98457 D9 -1.13295 0.00030 0.00073 -0.01337 -0.01284 -1.14579 D10 0.85962 -0.00045 -0.00109 -0.01247 -0.01358 0.84604 D11 -0.15253 -0.00009 -0.00059 -0.00720 -0.00791 -0.16044 D12 1.99334 0.00059 -0.00053 -0.00073 -0.00141 1.99193 D13 -2.29250 -0.00033 -0.00194 -0.00293 -0.00484 -2.29733 D14 3.00334 -0.00037 0.00147 -0.02583 -0.02454 2.97880 D15 -1.13398 0.00030 0.00152 -0.01936 -0.01803 -1.15201 D16 0.86337 -0.00062 0.00012 -0.02156 -0.02146 0.84191 D17 0.40631 0.00063 -0.00413 0.08536 0.08107 0.48738 D18 2.53177 0.00100 -0.00262 0.08936 0.08661 2.61838 D19 -1.75635 0.00042 -0.00348 0.08970 0.08633 -1.67003 D20 -1.73216 0.00043 -0.00323 0.08172 0.07844 -1.65372 D21 0.39329 0.00081 -0.00172 0.08572 0.08399 0.47728 D22 2.38836 0.00023 -0.00259 0.08606 0.08370 2.47206 D23 2.54935 0.00023 -0.00357 0.07825 0.07442 2.62377 D24 -1.60838 0.00061 -0.00207 0.08225 0.07997 -1.52842 D25 0.38668 0.00002 -0.00293 0.08259 0.07968 0.46636 D26 -0.53838 -0.00058 0.00711 -0.12641 -0.11900 -0.65738 D27 1.62666 -0.00076 0.00494 -0.13137 -0.12644 1.50021 D28 -2.66877 -0.00045 0.00560 -0.12603 -0.12013 -2.78890 D29 -2.66946 -0.00043 0.00570 -0.12569 -0.11969 -2.78915 D30 -0.50443 -0.00061 0.00353 -0.13065 -0.12714 -0.63156 D31 1.48333 -0.00029 0.00419 -0.12531 -0.12082 1.36251 D32 1.62624 -0.00077 0.00504 -0.13139 -0.12636 1.49988 D33 -2.49191 -0.00094 0.00288 -0.13635 -0.13380 -2.62572 D34 -0.50415 -0.00063 0.00354 -0.13101 -0.12749 -0.63164 D35 0.40105 0.00066 -0.00455 0.08862 0.08390 0.48495 D36 -1.73810 0.00048 -0.00364 0.08486 0.08117 -1.65693 D37 2.54840 0.00012 -0.00354 0.07806 0.07425 2.62265 D38 -1.76241 0.00049 -0.00380 0.09326 0.08957 -1.67284 D39 2.38164 0.00030 -0.00290 0.08950 0.08684 2.46847 D40 0.38495 -0.00005 -0.00280 0.08270 0.07992 0.46487 D41 2.52554 0.00106 -0.00293 0.09295 0.08988 2.61543 D42 0.38640 0.00088 -0.00203 0.08919 0.08715 0.47355 D43 -1.61028 0.00052 -0.00193 0.08239 0.08023 -1.53005 Item Value Threshold Converged? Maximum Force 0.015629 0.000450 NO RMS Force 0.002480 0.000300 NO Maximum Displacement 0.214143 0.001800 NO RMS Displacement 0.050757 0.001200 NO Predicted change in Energy=-1.742314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666577 1.318893 -0.042013 2 6 0 -0.667185 1.318197 0.040014 3 6 0 -1.502394 0.076934 0.088337 4 6 0 -0.743283 -1.228956 -0.184063 5 6 0 0.746024 -1.228165 0.183404 6 6 0 1.503259 0.078871 -0.087949 7 1 0 1.232429 2.249998 -0.081856 8 1 0 -1.234590 2.248465 0.074859 9 1 0 -1.996944 0.022867 1.082742 10 1 0 -1.239945 -2.045958 0.374532 11 1 0 0.856007 -1.495326 1.251279 12 1 0 2.000588 0.024772 -1.081165 13 1 0 -2.328602 0.172342 -0.648180 14 1 0 -0.852634 -1.495056 -1.252266 15 1 0 1.243417 -2.044064 -0.376289 16 1 0 2.328859 0.176184 0.648937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336282 0.000000 3 C 2.502776 1.496878 0.000000 4 C 2.915377 2.558123 1.534861 0.000000 5 C 2.558247 2.915764 2.601481 1.533971 0.000000 6 C 1.496596 2.502624 3.010818 2.601270 1.534725 7 H 1.090290 2.119348 3.497203 4.002126 3.522013 8 H 2.119481 1.090212 2.188024 3.521489 4.002696 9 H 3.168454 2.129183 1.111910 2.177963 3.146071 10 H 3.889802 3.428921 2.158114 1.107335 2.156243 11 H 3.102953 3.420992 3.063738 2.165384 1.106267 12 H 2.129360 3.169701 3.693418 3.147294 2.177824 13 H 3.263911 2.132346 1.110936 2.166166 3.479407 14 H 3.419214 3.101415 2.165769 1.106266 2.165199 15 H 3.428406 3.889538 3.500569 2.155998 1.107406 16 H 2.132224 3.263627 3.873322 3.479421 2.166630 6 7 8 9 10 6 C 0.000000 7 H 2.187962 0.000000 8 H 3.497065 2.471992 0.000000 9 H 3.691215 4.092096 2.559354 0.000000 10 H 3.500565 4.977566 4.304870 2.314011 0.000000 11 H 2.165771 3.993294 4.446406 3.236146 2.337711 12 H 1.112089 2.557405 4.092381 4.545631 4.111937 13 H 3.873725 4.161528 2.455592 1.768736 2.674316 14 H 3.063187 4.443284 3.990126 3.010946 1.760674 15 H 2.158127 4.304159 4.976933 4.111072 2.594382 16 H 1.110895 2.457016 4.161982 4.350203 4.213024 11 12 13 14 15 11 H 0.000000 12 H 3.010159 0.000000 13 H 4.065807 4.353290 0.000000 14 H 3.031038 3.237287 2.307296 0.000000 15 H 1.760732 2.313058 4.212564 2.337129 0.000000 16 H 2.307824 1.767468 4.834715 4.065651 2.675588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666138 1.322745 -0.034545 2 6 0 -0.668357 1.321786 0.034522 3 6 0 -1.503777 0.080359 0.074224 4 6 0 -0.741827 -1.225289 -0.191322 5 6 0 0.743841 -1.224392 0.190594 6 6 0 1.503446 0.082886 -0.072858 7 1 0 1.232186 2.253964 -0.068510 8 1 0 -1.236238 2.251941 0.064234 9 1 0 -2.007953 0.025800 1.063756 10 1 0 -1.243746 -2.042605 0.362088 11 1 0 0.843493 -1.491971 1.259377 12 1 0 2.010408 0.029279 -1.061218 13 1 0 -2.322809 0.175926 -0.670244 14 1 0 -0.840749 -1.490970 -1.260646 15 1 0 1.246791 -2.039975 -0.364575 16 1 0 2.321832 0.180039 0.672053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6389505 4.4916997 2.4524314 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7598394842 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000026 0.001203 0.000283 Ang= 0.14 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) = -0.259202407054E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002017667 -0.000346375 0.001091370 2 6 0.001906719 -0.000484885 -0.001307784 3 6 -0.000077054 0.001108401 0.001868078 4 6 -0.000022231 -0.000202391 -0.001877986 5 6 -0.000016578 -0.000254856 0.001896968 6 6 0.000358084 0.001041487 -0.001929384 7 1 -0.000186332 -0.000365128 0.000022104 8 1 0.000200972 -0.000336622 0.000103094 9 1 0.000923068 0.000021627 -0.000008621 10 1 -0.000413157 -0.001125734 -0.000291042 11 1 -0.000739859 0.001268934 0.001299494 12 1 -0.001025875 0.000049146 -0.000004868 13 1 -0.000236208 -0.000252858 0.000321752 14 1 0.000726157 0.001266085 -0.001305370 15 1 0.000427592 -0.001105681 0.000316252 16 1 0.000192368 -0.000281149 -0.000194056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017667 RMS 0.000926244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002667401 RMS 0.000521156 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.19D-03 DEPred=-1.74D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 8.4853D-01 1.5653D+00 Trust test= 1.26D+00 RLast= 5.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00480 0.01305 0.01451 0.01923 Eigenvalues --- 0.02676 0.02817 0.03458 0.03829 0.04683 Eigenvalues --- 0.05005 0.05559 0.05621 0.08276 0.08852 Eigenvalues --- 0.08925 0.09865 0.09997 0.10300 0.12203 Eigenvalues --- 0.12714 0.16000 0.16002 0.20388 0.20645 Eigenvalues --- 0.21988 0.25550 0.26839 0.27079 0.27823 Eigenvalues --- 0.28030 0.28196 0.30114 0.30628 0.30875 Eigenvalues --- 0.30944 0.31539 0.32237 0.34722 0.34740 Eigenvalues --- 0.48515 0.63749 RFO step: Lambda=-2.45830601D-03 EMin= 1.43629578D-03 Quartic linear search produced a step of 1.01957. Iteration 1 RMS(Cart)= 0.09461761 RMS(Int)= 0.01887570 Iteration 2 RMS(Cart)= 0.01948055 RMS(Int)= 0.00236512 Iteration 3 RMS(Cart)= 0.00028050 RMS(Int)= 0.00235144 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00235144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52521 -0.00267 0.00602 -0.00683 0.00194 2.52715 R2 2.82816 -0.00083 0.01279 -0.00617 0.00816 2.83632 R3 2.06035 -0.00041 -0.00050 -0.00162 -0.00212 2.05823 R4 2.82869 -0.00094 0.01202 -0.00656 0.00702 2.83571 R5 2.06020 -0.00039 -0.00048 -0.00153 -0.00201 2.05819 R6 2.90047 0.00028 0.02512 -0.01001 0.01389 2.91435 R7 2.10121 -0.00042 -0.00438 -0.00129 -0.00567 2.09554 R8 2.09936 -0.00006 -0.00297 0.00004 -0.00293 2.09643 R9 2.89879 0.00014 0.03767 -0.01845 0.01629 2.91508 R10 2.09256 0.00087 -0.00922 0.00542 -0.00379 2.08877 R11 2.09054 0.00088 -0.01007 0.00590 -0.00416 2.08638 R12 2.90021 0.00031 0.02571 -0.00990 0.01456 2.91478 R13 2.09054 0.00087 -0.01000 0.00584 -0.00417 2.08638 R14 2.09269 0.00085 -0.00901 0.00524 -0.00377 2.08892 R15 2.10154 -0.00046 -0.00623 -0.00106 -0.00729 2.09425 R16 2.09929 -0.00001 -0.00273 0.00019 -0.00254 2.09675 A1 2.16452 0.00031 0.00317 -0.00373 -0.00282 2.16171 A2 2.11847 -0.00012 -0.00245 0.00245 0.00110 2.11956 A3 2.00019 -0.00019 -0.00069 0.00129 0.00169 2.00188 A4 2.16437 0.00032 0.00329 -0.00384 -0.00282 2.16155 A5 2.11881 -0.00015 -0.00265 0.00236 0.00078 2.11958 A6 2.00000 -0.00017 -0.00056 0.00149 0.00198 2.00199 A7 2.00848 0.00007 -0.00978 -0.01075 -0.02674 1.98173 A8 1.89374 0.00022 0.00189 0.00543 0.00869 1.90243 A9 1.89900 -0.00019 -0.00249 0.00216 0.00223 1.90123 A10 1.91487 -0.00017 0.00919 0.00009 0.01127 1.92615 A11 1.89994 -0.00007 0.00436 -0.00157 0.00417 1.90411 A12 1.84035 0.00015 -0.00271 0.00612 0.00256 1.84291 A13 2.02331 -0.00069 -0.02253 -0.02110 -0.05403 1.96928 A14 1.89271 0.00014 0.00416 0.00459 0.01238 1.90510 A15 1.90407 0.00026 0.00268 0.00553 0.01084 1.91491 A16 1.89125 -0.00003 0.01375 -0.00059 0.01687 1.90812 A17 1.90435 0.00025 0.00689 0.00220 0.01134 1.91569 A18 1.83930 0.00014 -0.00329 0.01251 0.00737 1.84667 A19 2.02319 -0.00068 -0.02248 -0.02075 -0.05364 1.96955 A20 1.90460 0.00023 0.00644 0.00183 0.01051 1.91511 A21 1.89085 -0.00001 0.01394 -0.00012 0.01756 1.90842 A22 1.90423 0.00027 0.00288 0.00518 0.01067 1.91490 A23 1.89282 0.00012 0.00436 0.00451 0.01253 1.90535 A24 1.83930 0.00014 -0.00349 0.01245 0.00712 1.84642 A25 2.00906 0.00004 -0.01047 -0.01068 -0.02743 1.98163 A26 1.89413 0.00019 0.00256 0.00477 0.00872 1.90285 A27 1.89921 -0.00016 -0.00425 0.00249 0.00077 1.89998 A28 1.91466 -0.00014 0.00883 0.00054 0.01137 1.92604 A29 1.90076 -0.00013 0.00407 -0.00250 0.00289 1.90365 A30 1.83831 0.00021 0.00009 0.00698 0.00621 1.84451 D1 -0.00689 -0.00023 -0.03078 -0.00798 -0.03879 -0.04568 D2 3.13720 -0.00026 -0.01271 -0.01551 -0.02841 3.10879 D3 3.13374 -0.00017 -0.02205 -0.00656 -0.02880 3.10494 D4 -0.00535 -0.00021 -0.00398 -0.01409 -0.01842 -0.02377 D5 -0.15792 -0.00017 -0.01110 -0.02539 -0.03660 -0.19452 D6 1.99489 -0.00018 -0.00490 -0.02853 -0.03443 1.96046 D7 -2.29646 0.00009 -0.00566 -0.01653 -0.02208 -2.31854 D8 2.98457 -0.00023 -0.01928 -0.02673 -0.04599 2.93859 D9 -1.14579 -0.00023 -0.01309 -0.02987 -0.04382 -1.18961 D10 0.84604 0.00004 -0.01385 -0.01787 -0.03147 0.81457 D11 -0.16044 -0.00019 -0.00807 -0.02799 -0.03618 -0.19662 D12 1.99193 -0.00019 -0.00144 -0.03124 -0.03367 1.95826 D13 -2.29733 -0.00001 -0.00493 -0.02006 -0.02487 -2.32220 D14 2.97880 -0.00016 -0.02502 -0.02092 -0.04592 2.93288 D15 -1.15201 -0.00016 -0.01839 -0.02417 -0.04342 -1.19543 D16 0.84191 0.00003 -0.02188 -0.01299 -0.03461 0.80730 D17 0.48738 0.00081 0.08265 0.09598 0.17672 0.66410 D18 2.61838 0.00039 0.08831 0.08406 0.17085 2.78923 D19 -1.67003 0.00076 0.08802 0.10414 0.19222 -1.47780 D20 -1.65372 0.00060 0.07998 0.09654 0.17595 -1.47777 D21 0.47728 0.00018 0.08563 0.08461 0.17009 0.64737 D22 2.47206 0.00056 0.08534 0.10469 0.19146 2.66352 D23 2.62377 0.00056 0.07588 0.09005 0.16430 2.78807 D24 -1.52842 0.00014 0.08153 0.07813 0.15844 -1.36998 D25 0.46636 0.00051 0.08124 0.09821 0.17981 0.64617 D26 -0.65738 -0.00087 -0.12133 -0.13029 -0.24995 -0.90733 D27 1.50021 -0.00083 -0.12892 -0.13723 -0.26633 1.23388 D28 -2.78890 -0.00055 -0.12248 -0.12166 -0.24257 -3.03147 D29 -2.78915 -0.00055 -0.12203 -0.12113 -0.24160 -3.03075 D30 -0.63156 -0.00050 -0.12962 -0.12807 -0.25798 -0.88954 D31 1.36251 -0.00023 -0.12319 -0.11250 -0.23421 1.12830 D32 1.49988 -0.00082 -0.12883 -0.13672 -0.26575 1.23413 D33 -2.62572 -0.00078 -0.13642 -0.14366 -0.28213 -2.90784 D34 -0.63164 -0.00050 -0.12999 -0.12809 -0.25836 -0.89000 D35 0.48495 0.00079 0.08554 0.09356 0.17718 0.66212 D36 -1.65693 0.00061 0.08275 0.09460 0.17680 -1.48014 D37 2.62265 0.00051 0.07570 0.08736 0.16144 2.78409 D38 -1.67284 0.00076 0.09132 0.10225 0.19363 -1.47921 D39 2.46847 0.00059 0.08854 0.10328 0.19325 2.66172 D40 0.46487 0.00048 0.08149 0.09604 0.17789 0.64277 D41 2.61543 0.00040 0.09164 0.08245 0.17256 2.78799 D42 0.47355 0.00023 0.08885 0.08349 0.17218 0.64573 D43 -1.53005 0.00012 0.08180 0.07625 0.15683 -1.37322 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.438424 0.001800 NO RMS Displacement 0.107506 0.001200 NO Predicted change in Energy=-2.192479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664882 1.305536 -0.070080 2 6 0 -0.665281 1.304650 0.067982 3 6 0 -1.498645 0.058126 0.126824 4 6 0 -0.725118 -1.218889 -0.259569 5 6 0 0.727998 -1.218204 0.258165 6 6 0 1.500459 0.060027 -0.127227 7 1 0 1.227985 2.235057 -0.142144 8 1 0 -1.230131 2.233448 0.135199 9 1 0 -1.925847 -0.042835 1.145152 10 1 0 -1.256489 -2.100550 0.143007 11 1 0 0.732700 -1.339628 1.355521 12 1 0 1.929624 -0.040755 -1.144003 13 1 0 -2.368830 0.174568 -0.551373 14 1 0 -0.730330 -1.339814 -1.356978 15 1 0 1.260511 -2.099338 -0.144285 16 1 0 2.368094 0.178601 0.554134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337308 0.000000 3 C 2.505124 1.500593 0.000000 4 C 2.888031 2.545411 1.542210 0.000000 5 C 2.545779 2.888284 2.569865 1.542594 0.000000 6 C 1.500915 2.505518 3.009845 2.570279 1.542433 7 H 1.089169 2.119968 3.499412 3.969653 3.512157 8 H 2.119960 1.089146 2.191848 3.511340 3.970301 9 H 3.163347 2.136594 1.108912 2.190455 3.034984 10 H 3.916439 3.456956 2.172276 1.105328 2.174853 11 H 3.005633 3.256426 2.905566 2.179066 1.104063 12 H 2.136676 3.164262 3.657569 3.036096 2.190061 13 H 3.273246 2.136063 1.109384 2.174548 3.490775 14 H 3.255856 3.004652 2.178580 1.104063 2.179495 15 H 3.457375 3.916741 3.512988 2.175132 1.105411 16 H 2.135546 3.271955 3.892143 3.490423 2.174529 6 7 8 9 10 6 C 0.000000 7 H 2.192080 0.000000 8 H 3.499820 2.473713 0.000000 9 H 3.656378 4.097875 2.585631 0.000000 10 H 3.513102 5.005139 4.334085 2.384644 0.000000 11 H 2.178768 3.907260 4.255439 2.965435 2.450728 12 H 1.108230 2.583668 4.097854 4.483848 4.006304 13 H 3.894152 4.165353 2.450919 1.766832 2.625952 14 H 2.906590 4.253296 3.904433 3.061384 1.762248 15 H 2.172723 4.334517 5.005441 4.005587 2.533343 16 H 1.109551 2.452277 4.164748 4.340077 4.301298 11 12 13 14 15 11 H 0.000000 12 H 3.060607 0.000000 13 H 3.943162 4.344455 0.000000 14 H 3.081900 2.967873 2.372137 0.000000 15 H 1.762146 2.384306 4.302148 2.451724 0.000000 16 H 2.371024 1.767496 4.864218 3.944384 2.627458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665805 1.313900 -0.056147 2 6 0 -0.666778 1.313406 0.056181 3 6 0 -1.501525 0.067137 0.098480 4 6 0 -0.721087 -1.210003 -0.273328 5 6 0 0.721751 -1.209970 0.272394 6 6 0 1.501929 0.068137 -0.097560 7 1 0 1.230496 2.243261 -0.116997 8 1 0 -1.232522 2.242367 0.112786 9 1 0 -1.948361 -0.034025 1.108326 10 1 0 -1.260424 -2.091624 0.118602 11 1 0 0.705205 -1.331764 1.369594 12 1 0 1.950633 -0.032446 -1.105886 13 1 0 -2.358403 0.184092 -0.596369 14 1 0 -0.705127 -1.330558 -1.370674 15 1 0 1.261659 -2.091143 -0.119990 16 1 0 2.356271 0.186196 0.600483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6649164 4.4914284 2.4943712 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9622524589 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000007 0.003457 0.000253 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517243900347E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001386880 -0.001540561 0.001704802 2 6 0.001451632 -0.001437261 -0.002005579 3 6 0.002798188 -0.000996418 -0.000884998 4 6 0.002801835 0.002816608 0.003635404 5 6 -0.002757643 0.002842052 -0.003643903 6 6 -0.003097815 -0.000912780 0.001396546 7 1 0.000037841 -0.000146519 0.000325647 8 1 -0.000022209 -0.000125120 -0.000187944 9 1 0.001128447 -0.000601660 0.000447845 10 1 0.000062148 -0.000541080 -0.000009253 11 1 -0.000997927 0.001401074 0.000894457 12 1 -0.000980914 -0.000590613 -0.000669323 13 1 -0.000348053 -0.000519911 0.000110909 14 1 0.001030602 0.001394425 -0.000880557 15 1 -0.000089086 -0.000471162 -0.000007438 16 1 0.000369833 -0.000571074 -0.000226613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643903 RMS 0.001500728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006383533 RMS 0.001111395 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= -2.58D-03 DEPred=-2.19D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2540D+00 Trust test= 1.18D+00 RLast= 1.08D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00501 0.01349 0.01455 0.01928 Eigenvalues --- 0.02894 0.02921 0.03835 0.04007 0.04745 Eigenvalues --- 0.05100 0.05657 0.05659 0.07775 0.08331 Eigenvalues --- 0.08406 0.09622 0.09777 0.09867 0.11950 Eigenvalues --- 0.12404 0.15999 0.16001 0.19379 0.19744 Eigenvalues --- 0.21984 0.25428 0.26555 0.27041 0.27823 Eigenvalues --- 0.28029 0.28196 0.30170 0.30654 0.30887 Eigenvalues --- 0.30944 0.31708 0.32167 0.34728 0.34742 Eigenvalues --- 0.51310 0.66116 RFO step: Lambda=-5.86358323D-04 EMin= 1.16898311D-03 Quartic linear search produced a step of 0.48411. Iteration 1 RMS(Cart)= 0.06940038 RMS(Int)= 0.00331195 Iteration 2 RMS(Cart)= 0.00345128 RMS(Int)= 0.00172662 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00172661 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52715 -0.00289 0.00094 -0.00174 0.00118 2.52833 R2 2.83632 -0.00216 0.00395 -0.00243 0.00264 2.83896 R3 2.05823 -0.00013 -0.00103 0.00005 -0.00098 2.05725 R4 2.83571 -0.00201 0.00340 -0.00183 0.00267 2.83838 R5 2.05819 -0.00011 -0.00097 0.00009 -0.00088 2.05731 R6 2.91435 -0.00443 0.00672 -0.00991 -0.00408 2.91027 R7 2.09554 0.00003 -0.00274 0.00099 -0.00175 2.09379 R8 2.09643 0.00015 -0.00142 0.00128 -0.00014 2.09629 R9 2.91508 -0.00638 0.00789 -0.01325 -0.00748 2.90760 R10 2.08877 0.00040 -0.00184 0.00228 0.00045 2.08921 R11 2.08638 0.00072 -0.00201 0.00306 0.00104 2.08742 R12 2.91478 -0.00452 0.00705 -0.01023 -0.00406 2.91071 R13 2.08638 0.00073 -0.00202 0.00314 0.00113 2.08750 R14 2.08892 0.00034 -0.00183 0.00207 0.00024 2.08916 R15 2.09425 0.00029 -0.00353 0.00196 -0.00157 2.09268 R16 2.09675 0.00009 -0.00123 0.00101 -0.00022 2.09653 A1 2.16171 -0.00061 -0.00136 -0.00305 -0.00617 2.15553 A2 2.11956 0.00039 0.00053 0.00187 0.00325 2.12281 A3 2.00188 0.00022 0.00082 0.00129 0.00296 2.00484 A4 2.16155 -0.00062 -0.00137 -0.00302 -0.00616 2.15539 A5 2.11958 0.00038 0.00038 0.00180 0.00302 2.12261 A6 2.00199 0.00024 0.00096 0.00140 0.00320 2.00519 A7 1.98173 0.00011 -0.01295 -0.00265 -0.01998 1.96175 A8 1.90243 0.00029 0.00420 -0.00110 0.00378 1.90621 A9 1.90123 0.00022 0.00108 0.00646 0.00952 1.91075 A10 1.92615 -0.00070 0.00546 -0.00766 -0.00096 1.92519 A11 1.90411 -0.00025 0.00202 0.00207 0.00525 1.90935 A12 1.84291 0.00035 0.00124 0.00352 0.00413 1.84704 A13 1.96928 0.00045 -0.02616 -0.00465 -0.03847 1.93081 A14 1.90510 -0.00003 0.00600 0.00422 0.01291 1.91800 A15 1.91491 -0.00015 0.00525 -0.00409 0.00286 1.91777 A16 1.90812 -0.00039 0.00817 0.00384 0.01498 1.92311 A17 1.91569 -0.00037 0.00549 -0.00439 0.00239 1.91808 A18 1.84667 0.00050 0.00357 0.00584 0.00799 1.85466 A19 1.96955 0.00047 -0.02597 -0.00464 -0.03827 1.93127 A20 1.91511 -0.00035 0.00509 -0.00378 0.00259 1.91770 A21 1.90842 -0.00041 0.00850 0.00338 0.01486 1.92328 A22 1.91490 -0.00018 0.00516 -0.00397 0.00289 1.91779 A23 1.90535 -0.00006 0.00607 0.00374 0.01251 1.91786 A24 1.84642 0.00052 0.00345 0.00604 0.00807 1.85448 A25 1.98163 0.00017 -0.01328 -0.00222 -0.01989 1.96174 A26 1.90285 0.00023 0.00422 -0.00145 0.00345 1.90630 A27 1.89998 0.00026 0.00037 0.00717 0.00949 1.90947 A28 1.92604 -0.00067 0.00551 -0.00766 -0.00092 1.92512 A29 1.90365 -0.00028 0.00140 0.00240 0.00493 1.90858 A30 1.84451 0.00031 0.00300 0.00230 0.00469 1.84920 D1 -0.04568 0.00045 -0.01878 0.02930 0.01092 -0.03476 D2 3.10879 0.00016 -0.01376 0.01066 -0.00294 3.10585 D3 3.10494 0.00025 -0.01394 0.01279 -0.00100 3.10394 D4 -0.02377 -0.00005 -0.00892 -0.00585 -0.01486 -0.03863 D5 -0.19452 -0.00015 -0.01772 -0.02584 -0.04347 -0.23799 D6 1.96046 -0.00073 -0.01667 -0.03842 -0.05585 1.90461 D7 -2.31854 -0.00009 -0.01069 -0.03260 -0.04320 -2.36174 D8 2.93859 0.00004 -0.02226 -0.01033 -0.03228 2.90631 D9 -1.18961 -0.00054 -0.02122 -0.02291 -0.04467 -1.23428 D10 0.81457 0.00010 -0.01523 -0.01709 -0.03201 0.78256 D11 -0.19662 -0.00018 -0.01751 -0.02652 -0.04395 -0.24057 D12 1.95826 -0.00079 -0.01630 -0.03913 -0.05620 1.90205 D13 -2.32220 -0.00010 -0.01204 -0.03208 -0.04402 -2.36622 D14 2.93288 0.00010 -0.02223 -0.00901 -0.03093 2.90194 D15 -1.19543 -0.00051 -0.02102 -0.02162 -0.04319 -1.23862 D16 0.80730 0.00018 -0.01676 -0.01457 -0.03101 0.77629 D17 0.66410 0.00022 0.08555 0.02350 0.10733 0.77142 D18 2.78923 -0.00001 0.08271 0.02827 0.10960 2.89883 D19 -1.47780 0.00050 0.09306 0.03538 0.12828 -1.34952 D20 -1.47777 0.00029 0.08518 0.03264 0.11729 -1.36048 D21 0.64737 0.00006 0.08234 0.03742 0.11956 0.76693 D22 2.66352 0.00056 0.09269 0.04452 0.13824 2.80176 D23 2.78807 0.00040 0.07954 0.03150 0.10980 2.89787 D24 -1.36998 0.00017 0.07670 0.03628 0.11207 -1.25791 D25 0.64617 0.00067 0.08705 0.04339 0.13075 0.77693 D26 -0.90733 -0.00030 -0.12100 -0.02368 -0.14354 -1.05086 D27 1.23388 -0.00045 -0.12893 -0.03479 -0.16390 1.06998 D28 -3.03147 -0.00025 -0.11743 -0.02774 -0.14405 3.10767 D29 -3.03075 -0.00028 -0.11696 -0.02867 -0.14452 3.10791 D30 -0.88954 -0.00043 -0.12489 -0.03978 -0.16488 -1.05442 D31 1.12830 -0.00023 -0.11338 -0.03274 -0.14504 0.98326 D32 1.23413 -0.00045 -0.12865 -0.03540 -0.16424 1.06990 D33 -2.90784 -0.00060 -0.13658 -0.04651 -0.18460 -3.09244 D34 -0.89000 -0.00041 -0.12508 -0.03947 -0.16475 -1.05476 D35 0.66212 0.00021 0.08577 0.02287 0.10693 0.76905 D36 -1.48014 0.00029 0.08559 0.03217 0.11723 -1.36291 D37 2.78409 0.00045 0.07815 0.03231 0.10922 2.89332 D38 -1.47921 0.00045 0.09374 0.03388 0.12746 -1.35174 D39 2.66172 0.00054 0.09355 0.04317 0.13776 2.79948 D40 0.64277 0.00070 0.08612 0.04331 0.12975 0.77252 D41 2.78799 -0.00004 0.08354 0.02674 0.10890 2.89689 D42 0.64573 0.00004 0.08336 0.03603 0.11920 0.76493 D43 -1.37322 0.00021 0.07592 0.03617 0.11119 -1.26203 Item Value Threshold Converged? Maximum Force 0.006384 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.277733 0.001800 NO RMS Displacement 0.070316 0.001200 NO Predicted change in Energy=-1.006203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664456 1.295489 -0.076977 2 6 0 -0.664924 1.294593 0.074064 3 6 0 -1.489993 0.041624 0.147259 4 6 0 -0.705727 -1.204672 -0.303771 5 6 0 0.708467 -1.203924 0.302415 6 6 0 1.491846 0.043546 -0.147704 7 1 0 1.228847 2.222613 -0.161016 8 1 0 -1.230802 2.221168 0.154479 9 1 0 -1.860370 -0.091169 1.183027 10 1 0 -1.248817 -2.119790 -0.003964 11 1 0 0.644522 -1.229801 1.404918 12 1 0 1.864487 -0.089268 -1.182031 13 1 0 -2.394211 0.156695 -0.484972 14 1 0 -0.642164 -1.229847 -1.406269 15 1 0 1.252763 -2.118252 0.002481 16 1 0 2.393205 0.160994 0.488385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337933 0.000000 3 C 2.502820 1.502008 0.000000 4 C 2.860007 2.527993 1.540050 0.000000 5 C 2.528426 2.860233 2.531538 1.538638 0.000000 6 C 1.502311 2.503189 2.996392 2.532139 1.540282 7 H 1.088650 2.121992 3.499119 3.938177 3.496673 8 H 2.121899 1.088681 2.194913 3.496008 3.938769 9 H 3.144070 2.139913 1.107983 2.187158 2.934727 10 H 3.915363 3.464827 2.180078 1.105564 2.182576 11 H 2.928054 3.139806 2.784668 2.177940 1.104659 12 H 2.139806 3.144958 3.610634 2.936234 2.186875 13 H 3.289187 2.144240 1.109309 2.176495 3.478199 14 H 3.138725 2.926551 2.179197 1.104615 2.178182 15 H 3.464974 3.915375 3.494100 2.182683 1.105538 16 H 2.143661 3.287682 3.899979 3.477921 2.176219 6 7 8 9 10 6 C 0.000000 7 H 2.194922 0.000000 8 H 3.499452 2.479800 0.000000 9 H 3.609203 4.086967 2.607904 0.000000 10 H 3.494555 5.001994 4.343885 2.428631 0.000000 11 H 2.179451 3.835720 4.121847 2.760472 2.522252 12 H 1.107399 2.606013 4.087197 4.412263 3.899170 13 H 3.902305 4.183241 2.454478 1.768796 2.593391 14 H 2.785590 4.119565 3.833005 3.079783 1.768187 15 H 2.180157 4.344009 5.002176 3.897994 2.501589 16 H 1.109437 2.455142 4.182013 4.317292 4.325356 11 12 13 14 15 11 H 0.000000 12 H 3.079194 0.000000 13 H 3.837701 4.322371 0.000000 14 H 3.091655 2.763061 2.416806 0.000000 15 H 1.768087 2.427767 4.325900 2.522814 0.000000 16 H 2.415002 1.769876 4.885364 3.838960 2.594547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666517 1.306179 -0.059664 2 6 0 -0.666111 1.306370 0.059364 3 6 0 -1.493775 0.054085 0.112116 4 6 0 -0.699957 -1.192691 -0.320502 5 6 0 0.699250 -1.193439 0.319517 6 6 0 1.494295 0.053550 -0.111055 7 1 0 1.233559 2.232851 -0.129676 8 1 0 -1.232965 2.233400 0.126578 9 1 0 -1.889067 -0.078845 1.138615 10 1 0 -1.250884 -2.107470 -0.034266 11 1 0 0.608788 -1.219749 1.420151 12 1 0 1.891588 -0.079128 -1.136183 13 1 0 -2.382428 0.170221 -0.541623 14 1 0 -0.609922 -1.217432 -1.421164 15 1 0 1.249818 -2.108106 0.032335 16 1 0 2.380197 0.169934 0.546580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7075375 4.5235881 2.5424258 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3556449311 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000017 0.002417 0.000267 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600311443031E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923437 -0.000851286 0.000685724 2 6 0.000983890 -0.000723621 -0.000846782 3 6 0.000992392 -0.000010173 -0.002256053 4 6 0.000663475 0.000528825 0.004148127 5 6 -0.000611561 0.000561835 -0.004147994 6 6 -0.001321167 0.000078459 0.002693787 7 1 0.000005500 -0.000109507 0.000621091 8 1 -0.000004378 -0.000125655 -0.000551471 9 1 0.000553026 -0.000270304 0.000612563 10 1 0.000330752 0.000270419 -0.000100343 11 1 -0.000339762 0.000508591 0.000511965 12 1 -0.000402597 -0.000281821 -0.000783504 13 1 0.000050133 -0.000148016 0.000358362 14 1 0.000359354 0.000495307 -0.000527756 15 1 -0.000334044 0.000266933 0.000081895 16 1 -0.000001575 -0.000189986 -0.000499613 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148127 RMS 0.001114288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003087751 RMS 0.000576389 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 4 5 DE= -8.31D-04 DEPred=-1.01D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-01 DXNew= 2.4000D+00 2.1409D+00 Trust test= 8.26D-01 RLast= 7.14D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00518 0.01295 0.01456 0.01940 Eigenvalues --- 0.02982 0.03054 0.04112 0.04142 0.04806 Eigenvalues --- 0.05177 0.05709 0.05810 0.07416 0.07959 Eigenvalues --- 0.08036 0.09433 0.09550 0.09563 0.11779 Eigenvalues --- 0.12168 0.16000 0.16001 0.18732 0.19107 Eigenvalues --- 0.21979 0.24706 0.26348 0.27038 0.27823 Eigenvalues --- 0.28045 0.28196 0.30169 0.30645 0.30917 Eigenvalues --- 0.30944 0.31541 0.32122 0.34728 0.34742 Eigenvalues --- 0.46422 0.60019 RFO step: Lambda=-2.21069729D-04 EMin= 2.46252750D-03 Quartic linear search produced a step of 0.03844. Iteration 1 RMS(Cart)= 0.00898231 RMS(Int)= 0.00007670 Iteration 2 RMS(Cart)= 0.00008687 RMS(Int)= 0.00004413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52833 -0.00161 0.00005 -0.00257 -0.00251 2.52582 R2 2.83896 -0.00109 0.00010 -0.00288 -0.00277 2.83618 R3 2.05725 -0.00014 -0.00004 -0.00033 -0.00037 2.05688 R4 2.83838 -0.00099 0.00010 -0.00253 -0.00242 2.83597 R5 2.05731 -0.00015 -0.00003 -0.00036 -0.00039 2.05692 R6 2.91027 -0.00202 -0.00016 -0.00447 -0.00462 2.90565 R7 2.09379 0.00042 -0.00007 0.00198 0.00191 2.09569 R8 2.09629 -0.00026 -0.00001 -0.00035 -0.00036 2.09593 R9 2.90760 -0.00309 -0.00029 -0.00645 -0.00676 2.90084 R10 2.08921 -0.00041 0.00002 -0.00003 -0.00001 2.08920 R11 2.08742 0.00054 0.00004 0.00329 0.00333 2.09075 R12 2.91071 -0.00210 -0.00016 -0.00477 -0.00492 2.90579 R13 2.08750 0.00052 0.00004 0.00322 0.00327 2.09077 R14 2.08916 -0.00041 0.00001 0.00000 0.00001 2.08917 R15 2.09268 0.00063 -0.00006 0.00281 0.00275 2.09543 R16 2.09653 -0.00031 -0.00001 -0.00051 -0.00052 2.09601 A1 2.15553 -0.00015 -0.00024 -0.00032 -0.00070 2.15484 A2 2.12281 0.00008 0.00012 0.00014 0.00030 2.12311 A3 2.00484 0.00007 0.00011 0.00016 0.00031 2.00515 A4 2.15539 -0.00017 -0.00024 -0.00035 -0.00074 2.15465 A5 2.12261 0.00011 0.00012 0.00025 0.00040 2.12300 A6 2.00519 0.00006 0.00012 0.00009 0.00024 2.00543 A7 1.96175 0.00003 -0.00077 0.00254 0.00163 1.96338 A8 1.90621 -0.00014 0.00015 -0.00549 -0.00534 1.90086 A9 1.91075 0.00025 0.00037 0.00458 0.00499 1.91574 A10 1.92519 -0.00027 -0.00004 -0.00607 -0.00608 1.91911 A11 1.90935 -0.00002 0.00020 0.00298 0.00319 1.91255 A12 1.84704 0.00016 0.00016 0.00147 0.00162 1.84866 A13 1.93081 0.00049 -0.00148 0.00556 0.00392 1.93473 A14 1.91800 0.00015 0.00050 0.00333 0.00385 1.92186 A15 1.91777 -0.00042 0.00011 -0.00640 -0.00625 1.91152 A16 1.92311 -0.00016 0.00058 0.00179 0.00241 1.92552 A17 1.91808 -0.00033 0.00009 -0.00557 -0.00547 1.91261 A18 1.85466 0.00024 0.00031 0.00102 0.00131 1.85596 A19 1.93127 0.00048 -0.00147 0.00542 0.00379 1.93506 A20 1.91770 -0.00030 0.00010 -0.00530 -0.00519 1.91251 A21 1.92328 -0.00017 0.00057 0.00165 0.00226 1.92554 A22 1.91779 -0.00043 0.00011 -0.00646 -0.00631 1.91148 A23 1.91786 0.00015 0.00048 0.00329 0.00380 1.92166 A24 1.85448 0.00025 0.00031 0.00114 0.00144 1.85592 A25 1.96174 0.00008 -0.00076 0.00290 0.00199 1.96373 A26 1.90630 -0.00017 0.00013 -0.00568 -0.00554 1.90076 A27 1.90947 0.00028 0.00036 0.00534 0.00574 1.91521 A28 1.92512 -0.00026 -0.00004 -0.00605 -0.00605 1.91907 A29 1.90858 -0.00002 0.00019 0.00330 0.00349 1.91207 A30 1.84920 0.00010 0.00018 0.00012 0.00030 1.84949 D1 -0.03476 0.00060 0.00042 0.03269 0.03311 -0.00166 D2 3.10585 0.00039 -0.00011 0.01854 0.01841 3.12426 D3 3.10394 0.00043 -0.00004 0.02062 0.02057 3.12451 D4 -0.03863 0.00022 -0.00057 0.00646 0.00587 -0.03275 D5 -0.23799 -0.00010 -0.00167 -0.01798 -0.01966 -0.25765 D6 1.90461 -0.00050 -0.00215 -0.02780 -0.02996 1.87464 D7 -2.36174 -0.00032 -0.00166 -0.02786 -0.02953 -2.39127 D8 2.90631 0.00006 -0.00124 -0.00665 -0.00789 2.89842 D9 -1.23428 -0.00034 -0.00172 -0.01646 -0.01820 -1.25248 D10 0.78256 -0.00017 -0.00123 -0.01653 -0.01776 0.76479 D11 -0.24057 -0.00012 -0.00169 -0.01839 -0.02008 -0.26065 D12 1.90205 -0.00054 -0.00216 -0.02834 -0.03052 1.87153 D13 -2.36622 -0.00029 -0.00169 -0.02711 -0.02881 -2.39504 D14 2.90194 0.00008 -0.00119 -0.00510 -0.00629 2.89565 D15 -1.23862 -0.00035 -0.00166 -0.01505 -0.01673 -1.25535 D16 0.77629 -0.00010 -0.00119 -0.01383 -0.01502 0.76127 D17 0.77142 -0.00042 0.00413 -0.00644 -0.00237 0.76905 D18 2.89883 -0.00020 0.00421 0.00171 0.00589 2.90472 D19 -1.34952 -0.00006 0.00493 0.00114 0.00606 -1.34346 D20 -1.36048 -0.00007 0.00451 0.00322 0.00771 -1.35277 D21 0.76693 0.00016 0.00460 0.01137 0.01597 0.78290 D22 2.80176 0.00030 0.00531 0.01081 0.01613 2.81790 D23 2.89787 -0.00010 0.00422 0.00318 0.00737 2.90524 D24 -1.25791 0.00013 0.00431 0.01134 0.01563 -1.24228 D25 0.77693 0.00027 0.00503 0.01077 0.01580 0.79272 D26 -1.05086 0.00063 -0.00552 0.01861 0.01312 -1.03775 D27 1.06998 0.00020 -0.00630 0.01055 0.00425 1.07423 D28 3.10767 0.00022 -0.00554 0.00976 0.00424 3.11191 D29 3.10791 0.00022 -0.00556 0.00953 0.00399 3.11190 D30 -1.05442 -0.00021 -0.00634 0.00146 -0.00488 -1.05931 D31 0.98326 -0.00018 -0.00558 0.00067 -0.00489 0.97837 D32 1.06990 0.00021 -0.00631 0.01054 0.00423 1.07412 D33 -3.09244 -0.00022 -0.00710 0.00248 -0.00465 -3.09709 D34 -1.05476 -0.00019 -0.00633 0.00169 -0.00465 -1.05941 D35 0.76905 -0.00044 0.00411 -0.00689 -0.00283 0.76622 D36 -1.36291 -0.00008 0.00451 0.00275 0.00724 -1.35567 D37 2.89332 -0.00004 0.00420 0.00415 0.00831 2.90163 D38 -1.35174 -0.00008 0.00490 0.00050 0.00538 -1.34636 D39 2.79948 0.00027 0.00530 0.01014 0.01545 2.81493 D40 0.77252 0.00031 0.00499 0.01153 0.01652 0.78904 D41 2.89689 -0.00022 0.00419 0.00097 0.00513 2.90201 D42 0.76493 0.00013 0.00458 0.01061 0.01519 0.78012 D43 -1.26203 0.00017 0.00427 0.01200 0.01627 -1.24577 Item Value Threshold Converged? Maximum Force 0.003088 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.043799 0.001800 NO RMS Displacement 0.008985 0.001200 NO Predicted change in Energy=-1.140519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664826 1.295583 -0.066401 2 6 0 -0.665513 1.294747 0.062865 3 6 0 -1.488059 0.042108 0.143489 4 6 0 -0.705486 -1.205045 -0.299696 5 6 0 0.708180 -1.204253 0.298600 6 6 0 1.489555 0.044038 -0.143754 7 1 0 1.231056 2.222413 -0.137838 8 1 0 -1.233038 2.220977 0.132084 9 1 0 -1.846345 -0.086199 1.185139 10 1 0 -1.248384 -2.120612 -0.000934 11 1 0 0.643446 -1.227802 1.402842 12 1 0 1.850640 -0.084548 -1.184255 13 1 0 -2.398715 0.150619 -0.480274 14 1 0 -0.640826 -1.227885 -1.403945 15 1 0 1.252297 -2.118941 -0.000576 16 1 0 2.397949 0.154799 0.482979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336605 0.000000 3 C 2.500033 1.500728 0.000000 4 C 2.861000 2.526264 1.537603 0.000000 5 C 2.526715 2.861399 2.530008 1.535060 0.000000 6 C 1.500843 2.500257 2.991437 2.530362 1.537678 7 H 1.088455 2.120807 3.496635 3.940033 3.493697 8 H 2.120763 1.088475 2.193772 3.493189 3.940591 9 H 3.127563 2.135620 1.108993 2.181309 2.926020 10 H 3.915998 3.465326 2.180747 1.105558 2.181187 11 H 2.920035 3.142001 2.782438 2.172273 1.106388 12 H 2.135536 3.128705 3.595255 2.927754 2.181242 13 H 3.296591 2.146629 1.109121 2.176570 3.477804 14 H 3.140326 2.918187 2.173761 1.106377 2.172335 15 H 3.465319 3.916030 3.492913 2.181191 1.105543 16 H 2.146374 3.295570 3.902436 3.477508 2.176313 6 7 8 9 10 6 C 0.000000 7 H 2.193667 0.000000 8 H 3.496808 2.478834 0.000000 9 H 3.593208 4.068212 2.609239 0.000000 10 H 3.493195 5.002822 4.343653 2.429642 0.000000 11 H 2.173807 3.823999 4.126754 2.747674 2.519270 12 H 1.108855 2.607861 4.069062 4.391096 3.892269 13 H 3.904260 4.193427 2.453603 1.770535 2.590659 14 H 2.782875 4.124503 3.821617 3.075724 1.770459 15 H 2.180658 4.343575 5.002937 3.890956 2.500682 16 H 1.109162 2.453992 4.192408 4.308728 4.325206 11 12 13 14 15 11 H 0.000000 12 H 3.075292 0.000000 13 H 3.834178 4.313689 0.000000 14 H 3.086651 2.750071 2.417357 0.000000 15 H 1.770427 2.428553 4.325610 2.519393 0.000000 16 H 2.415784 1.771017 4.892429 3.834899 2.591571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665773 1.306609 -0.051011 2 6 0 -0.666981 1.306075 0.050382 3 6 0 -1.491370 0.053622 0.113070 4 6 0 -0.700027 -1.193505 -0.314335 5 6 0 0.700807 -1.193440 0.313419 6 6 0 1.491604 0.054876 -0.111785 7 1 0 1.233623 2.233320 -0.110063 8 1 0 -1.235581 2.232425 0.108225 9 1 0 -1.871414 -0.075162 1.146921 10 1 0 -1.249305 -2.109085 -0.027514 11 1 0 0.612969 -1.217583 1.416051 12 1 0 1.874355 -0.073234 -1.144572 13 1 0 -2.388741 0.162733 -0.529556 14 1 0 -0.612275 -1.215752 -1.417002 15 1 0 1.250821 -2.108115 0.025185 16 1 0 2.386711 0.165036 0.533885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126256 4.5375877 2.5448886 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4332886803 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000864 -0.000300 Ang= -0.10 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) = -0.614767470813E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356665 -0.000076228 -0.000171421 2 6 -0.000323835 -0.000016370 0.000183304 3 6 -0.000236675 -0.000114063 -0.000840452 4 6 0.000065282 -0.000137070 0.000577873 5 6 -0.000051476 -0.000122563 -0.000577673 6 6 0.000121305 -0.000077001 0.000928625 7 1 0.000101458 0.000070987 0.000488426 8 1 -0.000106615 0.000054446 -0.000494929 9 1 0.000062274 -0.000020745 0.000496285 10 1 0.000267970 0.000400417 -0.000041595 11 1 -0.000014318 -0.000040512 0.000298217 12 1 -0.000015649 -0.000027498 -0.000526126 13 1 0.000204926 -0.000117976 0.000322097 14 1 0.000014338 -0.000042102 -0.000303589 15 1 -0.000269200 0.000387149 0.000039716 16 1 -0.000176450 -0.000120872 -0.000378759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928625 RMS 0.000312952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491787 RMS 0.000170716 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 5 6 DE= -1.45D-04 DEPred=-1.14D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.6005D+00 3.1135D-01 Trust test= 1.27D+00 RLast= 1.04D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00519 0.00921 0.01456 0.01875 Eigenvalues --- 0.02966 0.03035 0.04128 0.04259 0.04813 Eigenvalues --- 0.05220 0.05718 0.05909 0.07434 0.07991 Eigenvalues --- 0.08074 0.09467 0.09538 0.09578 0.11693 Eigenvalues --- 0.12189 0.15999 0.16000 0.18723 0.19056 Eigenvalues --- 0.21978 0.24770 0.26362 0.27046 0.27581 Eigenvalues --- 0.27824 0.28196 0.29936 0.30615 0.30832 Eigenvalues --- 0.30944 0.31513 0.32130 0.34735 0.34763 Eigenvalues --- 0.45946 0.62930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.01943224D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40365 -0.40365 Iteration 1 RMS(Cart)= 0.00724588 RMS(Int)= 0.00004194 Iteration 2 RMS(Cart)= 0.00005119 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52582 0.00045 -0.00101 0.00177 0.00074 2.52656 R2 2.83618 0.00002 -0.00112 0.00088 -0.00025 2.83593 R3 2.05688 0.00008 -0.00015 0.00040 0.00025 2.05713 R4 2.83597 0.00005 -0.00098 0.00101 0.00002 2.83599 R5 2.05692 0.00007 -0.00016 0.00036 0.00020 2.05712 R6 2.90565 -0.00024 -0.00187 0.00030 -0.00156 2.90409 R7 2.09569 0.00045 0.00077 0.00164 0.00241 2.09811 R8 2.09593 -0.00036 -0.00014 -0.00144 -0.00158 2.09435 R9 2.90084 -0.00045 -0.00273 0.00004 -0.00268 2.89817 R10 2.08920 -0.00047 0.00000 -0.00200 -0.00201 2.08719 R11 2.09075 0.00030 0.00134 0.00107 0.00241 2.09316 R12 2.90579 -0.00025 -0.00199 0.00027 -0.00170 2.90409 R13 2.09077 0.00030 0.00132 0.00106 0.00238 2.09315 R14 2.08917 -0.00046 0.00000 -0.00196 -0.00196 2.08722 R15 2.09543 0.00049 0.00111 0.00170 0.00281 2.09824 R16 2.09601 -0.00037 -0.00021 -0.00145 -0.00165 2.09436 A1 2.15484 -0.00008 -0.00028 -0.00050 -0.00087 2.15396 A2 2.12311 0.00005 0.00012 0.00036 0.00051 2.12362 A3 2.00515 0.00003 0.00013 0.00016 0.00032 2.00547 A4 2.15465 -0.00009 -0.00030 -0.00045 -0.00084 2.15381 A5 2.12300 0.00007 0.00016 0.00042 0.00061 2.12362 A6 2.00543 0.00002 0.00010 0.00007 0.00019 2.00563 A7 1.96338 -0.00003 0.00066 -0.00061 -0.00002 1.96336 A8 1.90086 -0.00012 -0.00216 -0.00180 -0.00395 1.89691 A9 1.91574 0.00015 0.00201 0.00201 0.00404 1.91978 A10 1.91911 0.00005 -0.00245 0.00012 -0.00233 1.91679 A11 1.91255 -0.00006 0.00129 0.00032 0.00160 1.91415 A12 1.84866 0.00002 0.00065 0.00000 0.00066 1.84931 A13 1.93473 0.00018 0.00158 -0.00075 0.00082 1.93554 A14 1.92186 -0.00002 0.00156 -0.00138 0.00017 1.92203 A15 1.91152 -0.00006 -0.00252 0.00206 -0.00046 1.91106 A16 1.92552 -0.00012 0.00097 -0.00166 -0.00069 1.92483 A17 1.91261 -0.00003 -0.00221 0.00195 -0.00026 1.91235 A18 1.85596 0.00004 0.00053 -0.00014 0.00039 1.85636 A19 1.93506 0.00017 0.00153 -0.00087 0.00064 1.93571 A20 1.91251 -0.00002 -0.00210 0.00195 -0.00015 1.91236 A21 1.92554 -0.00012 0.00091 -0.00170 -0.00078 1.92476 A22 1.91148 -0.00006 -0.00255 0.00211 -0.00044 1.91104 A23 1.92166 -0.00002 0.00153 -0.00127 0.00026 1.92192 A24 1.85592 0.00004 0.00058 -0.00014 0.00045 1.85637 A25 1.96373 -0.00002 0.00080 -0.00072 0.00001 1.96374 A26 1.90076 -0.00011 -0.00224 -0.00170 -0.00393 1.89682 A27 1.91521 0.00015 0.00232 0.00210 0.00443 1.91964 A28 1.91907 0.00005 -0.00244 0.00013 -0.00230 1.91677 A29 1.91207 -0.00005 0.00141 0.00055 0.00195 1.91402 A30 1.84949 -0.00001 0.00012 -0.00034 -0.00022 1.84928 D1 -0.00166 0.00023 0.01336 0.00867 0.02202 0.02037 D2 3.12426 0.00026 0.00743 0.01176 0.01918 -3.13974 D3 3.12451 0.00025 0.00830 0.01043 0.01872 -3.13996 D4 -0.03275 0.00027 0.00237 0.01351 0.01587 -0.01688 D5 -0.25765 -0.00009 -0.00793 -0.00738 -0.01532 -0.27297 D6 1.87464 -0.00012 -0.01209 -0.00889 -0.02099 1.85365 D7 -2.39127 -0.00012 -0.01192 -0.00910 -0.02103 -2.41230 D8 2.89842 -0.00011 -0.00319 -0.00903 -0.01222 2.88620 D9 -1.25248 -0.00014 -0.00734 -0.01054 -0.01789 -1.27037 D10 0.76479 -0.00013 -0.00717 -0.01075 -0.01793 0.74686 D11 -0.26065 -0.00009 -0.00811 -0.00634 -0.01446 -0.27511 D12 1.87153 -0.00012 -0.01232 -0.00787 -0.02019 1.85134 D13 -2.39504 -0.00009 -0.01163 -0.00777 -0.01941 -2.41445 D14 2.89565 -0.00011 -0.00254 -0.00924 -0.01179 2.88386 D15 -1.25535 -0.00015 -0.00675 -0.01077 -0.01753 -1.27288 D16 0.76127 -0.00011 -0.00606 -0.01067 -0.01675 0.74452 D17 0.76905 -0.00005 -0.00096 0.00360 0.00263 0.77168 D18 2.90472 -0.00009 0.00238 0.00005 0.00243 2.90715 D19 -1.34346 -0.00009 0.00245 0.00029 0.00274 -1.34073 D20 -1.35277 0.00008 0.00311 0.00623 0.00934 -1.34344 D21 0.78290 0.00004 0.00645 0.00268 0.00913 0.79203 D22 2.81790 0.00004 0.00651 0.00293 0.00944 2.82733 D23 2.90524 0.00007 0.00297 0.00599 0.00895 2.91419 D24 -1.24228 0.00003 0.00631 0.00244 0.00875 -1.23353 D25 0.79272 0.00003 0.00638 0.00268 0.00905 0.80178 D26 -1.03775 0.00003 0.00530 -0.00327 0.00204 -1.03571 D27 1.07423 0.00005 0.00171 0.00009 0.00181 1.07604 D28 3.11191 0.00001 0.00171 0.00009 0.00180 3.11371 D29 3.11190 0.00002 0.00161 0.00013 0.00174 3.11364 D30 -1.05931 0.00003 -0.00197 0.00348 0.00151 -1.05780 D31 0.97837 0.00000 -0.00197 0.00348 0.00150 0.97987 D32 1.07412 0.00005 0.00171 0.00011 0.00182 1.07594 D33 -3.09709 0.00007 -0.00188 0.00347 0.00159 -3.09550 D34 -1.05941 0.00003 -0.00188 0.00347 0.00158 -1.05782 D35 0.76622 -0.00005 -0.00114 0.00457 0.00341 0.76964 D36 -1.35567 0.00008 0.00292 0.00714 0.01005 -1.34562 D37 2.90163 0.00009 0.00336 0.00716 0.01051 2.91214 D38 -1.34636 -0.00009 0.00217 0.00131 0.00347 -1.34289 D39 2.81493 0.00003 0.00623 0.00388 0.01011 2.82504 D40 0.78904 0.00004 0.00667 0.00390 0.01057 0.79961 D41 2.90201 -0.00010 0.00207 0.00097 0.00304 2.90505 D42 0.78012 0.00003 0.00613 0.00354 0.00968 0.78979 D43 -1.24577 0.00004 0.00657 0.00356 0.01013 -1.23564 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.038479 0.001800 NO RMS Displacement 0.007248 0.001200 NO Predicted change in Energy=-2.985777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665671 1.296165 -0.059243 2 6 0 -0.666326 1.295350 0.056262 3 6 0 -1.487477 0.042100 0.141651 4 6 0 -0.704798 -1.204768 -0.299288 5 6 0 0.707547 -1.203889 0.298496 6 6 0 1.488754 0.044042 -0.142043 7 1 0 1.233805 2.222907 -0.117476 8 1 0 -1.235773 2.221413 0.112373 9 1 0 -1.837243 -0.083373 1.187892 10 1 0 -1.246819 -2.119307 0.000283 11 1 0 0.642552 -1.228152 1.403968 12 1 0 1.840700 -0.081689 -1.187596 13 1 0 -2.402418 0.145750 -0.475140 14 1 0 -0.639748 -1.228609 -1.404772 15 1 0 1.250759 -2.117636 -0.001378 16 1 0 2.402397 0.149696 0.476337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336996 0.000000 3 C 2.499817 1.500739 0.000000 4 C 2.861900 2.525567 1.536780 0.000000 5 C 2.525866 2.862237 2.528877 1.533644 0.000000 6 C 1.500711 2.499893 2.989722 2.529016 1.536779 7 H 1.088585 2.121566 3.496919 3.942105 3.491835 8 H 2.121562 1.088582 2.193996 3.491435 3.942566 9 H 3.118181 2.133662 1.110271 2.179831 2.919339 10 H 3.914921 3.464100 2.179353 1.104496 2.178639 11 H 2.917824 3.146036 2.782805 2.171860 1.107646 12 H 2.133625 3.119070 3.585942 2.920609 2.179871 13 H 3.302967 2.148950 1.108283 2.176405 3.477344 14 H 3.144687 2.916453 2.173653 1.107654 2.171852 15 H 3.464060 3.914973 3.490394 2.178596 1.104508 16 H 2.148826 3.302430 3.905728 3.477187 2.176313 6 7 8 9 10 6 C 0.000000 7 H 2.193868 0.000000 8 H 3.496959 2.480252 0.000000 9 H 3.584302 4.056384 2.613532 0.000000 10 H 3.490515 5.002218 4.342181 2.429823 0.000000 11 H 2.173634 3.817615 4.134710 2.739816 2.516786 12 H 1.110341 2.612401 4.056955 4.378380 3.885321 13 H 3.906727 4.202930 2.452470 1.771326 2.586874 14 H 2.782921 4.132832 3.815708 3.076925 1.770892 15 H 2.179284 4.342128 5.002312 3.884372 2.497579 16 H 1.108287 2.452840 4.202471 4.305251 4.323399 11 12 13 14 15 11 H 0.000000 12 H 3.076709 0.000000 13 H 3.832818 4.308523 0.000000 14 H 3.087607 2.741390 2.420761 0.000000 15 H 1.770902 2.429038 4.323548 2.516724 0.000000 16 H 2.419922 1.771360 4.898119 3.833138 2.587524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666337 1.307014 -0.045371 2 6 0 -0.667600 1.306459 0.045004 3 6 0 -1.490501 0.053360 0.114264 4 6 0 -0.699934 -1.193472 -0.312473 5 6 0 0.700891 -1.193229 0.311828 6 6 0 1.490549 0.054737 -0.113274 7 1 0 1.235680 2.233650 -0.092415 8 1 0 -1.237793 2.232628 0.090839 9 1 0 -1.859957 -0.072554 1.153662 10 1 0 -1.247715 -2.108032 -0.023637 11 1 0 0.615063 -1.218032 1.415866 12 1 0 1.862113 -0.070553 -1.152071 13 1 0 -2.393629 0.157538 -0.519612 14 1 0 -0.614063 -1.216774 -1.416548 15 1 0 1.249451 -2.106954 0.021784 16 1 0 2.392397 0.159864 0.522272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7135510 4.5421063 2.5457960 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4546567296 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000540 -0.000023 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618132184681E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055572 0.000111474 -0.000189025 2 6 0.000045843 0.000107983 0.000185813 3 6 -0.000259182 0.000095392 -0.000068907 4 6 -0.000247670 -0.000089198 -0.000640664 5 6 0.000247319 -0.000091384 0.000637050 6 6 0.000280206 0.000083270 0.000031104 7 1 -0.000030093 -0.000008734 0.000186870 8 1 0.000027927 -0.000016414 -0.000178228 9 1 -0.000023560 0.000063203 0.000072187 10 1 -0.000100026 -0.000091143 0.000007953 11 1 0.000065272 -0.000070585 -0.000190349 12 1 0.000009825 0.000062898 -0.000043718 13 1 0.000089263 0.000001764 0.000130742 14 1 -0.000069757 -0.000069680 0.000191657 15 1 0.000099743 -0.000092269 -0.000001343 16 1 -0.000079537 0.000003421 -0.000131140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640664 RMS 0.000175824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613917 RMS 0.000099506 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 5 6 7 DE= -3.36D-05 DEPred=-2.99D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 3.6005D+00 2.4046D-01 Trust test= 1.13D+00 RLast= 8.02D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00521 0.00747 0.01456 0.01810 Eigenvalues --- 0.02962 0.03034 0.04124 0.04294 0.04811 Eigenvalues --- 0.05228 0.05727 0.05956 0.07478 0.07997 Eigenvalues --- 0.08082 0.09469 0.09528 0.09596 0.11638 Eigenvalues --- 0.12191 0.15998 0.16007 0.18685 0.19022 Eigenvalues --- 0.21977 0.25085 0.26389 0.27053 0.27823 Eigenvalues --- 0.28195 0.28716 0.29859 0.30581 0.30732 Eigenvalues --- 0.30944 0.31818 0.32135 0.34736 0.34798 Eigenvalues --- 0.49210 0.64003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.61140683D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20911 -0.26156 0.05245 Iteration 1 RMS(Cart)= 0.00208061 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52656 0.00000 0.00029 -0.00061 -0.00032 2.52623 R2 2.83593 0.00013 0.00009 -0.00011 -0.00002 2.83592 R3 2.05713 -0.00003 0.00007 -0.00020 -0.00013 2.05700 R4 2.83599 0.00011 0.00013 -0.00017 -0.00004 2.83595 R5 2.05712 -0.00004 0.00006 -0.00021 -0.00015 2.05698 R6 2.90409 0.00030 -0.00008 0.00044 0.00036 2.90445 R7 2.09811 0.00007 0.00040 0.00001 0.00041 2.09852 R8 2.09435 -0.00015 -0.00031 -0.00041 -0.00073 2.09362 R9 2.89817 0.00061 -0.00021 0.00145 0.00125 2.89942 R10 2.08719 0.00013 -0.00042 0.00069 0.00027 2.08746 R11 2.09316 -0.00019 0.00033 -0.00100 -0.00067 2.09249 R12 2.90409 0.00031 -0.00010 0.00044 0.00034 2.90443 R13 2.09315 -0.00019 0.00033 -0.00100 -0.00067 2.09248 R14 2.08722 0.00013 -0.00041 0.00067 0.00026 2.08748 R15 2.09824 0.00004 0.00044 -0.00009 0.00035 2.09859 R16 2.09436 -0.00014 -0.00032 -0.00039 -0.00071 2.09365 A1 2.15396 0.00007 -0.00015 0.00016 0.00001 2.15397 A2 2.12362 -0.00007 0.00009 -0.00033 -0.00023 2.12338 A3 2.00547 0.00000 0.00005 0.00019 0.00024 2.00571 A4 2.15381 0.00007 -0.00014 0.00017 0.00003 2.15384 A5 2.12362 -0.00007 0.00011 -0.00030 -0.00019 2.12343 A6 2.00563 -0.00001 0.00003 0.00014 0.00017 2.00579 A7 1.96336 0.00000 -0.00009 0.00041 0.00032 1.96368 A8 1.89691 -0.00006 -0.00055 -0.00071 -0.00126 1.89565 A9 1.91978 0.00001 0.00058 0.00011 0.00069 1.92047 A10 1.91679 0.00008 -0.00017 0.00010 -0.00007 1.91672 A11 1.91415 -0.00001 0.00017 0.00026 0.00042 1.91458 A12 1.84931 -0.00002 0.00005 -0.00020 -0.00015 1.84917 A13 1.93554 -0.00008 -0.00003 0.00005 0.00002 1.93556 A14 1.92203 0.00002 -0.00017 -0.00013 -0.00030 1.92173 A15 1.91106 0.00001 0.00023 0.00000 0.00023 1.91129 A16 1.92483 0.00004 -0.00027 0.00027 0.00000 1.92483 A17 1.91235 0.00006 0.00023 0.00011 0.00034 1.91268 A18 1.85636 -0.00005 0.00001 -0.00031 -0.00030 1.85606 A19 1.93571 -0.00008 -0.00006 0.00005 -0.00001 1.93569 A20 1.91236 0.00005 0.00024 0.00006 0.00030 1.91266 A21 1.92476 0.00004 -0.00028 0.00031 0.00003 1.92479 A22 1.91104 0.00001 0.00024 -0.00001 0.00023 1.91127 A23 1.92192 0.00002 -0.00014 -0.00009 -0.00024 1.92169 A24 1.85637 -0.00005 0.00002 -0.00033 -0.00032 1.85605 A25 1.96374 -0.00001 -0.00010 0.00033 0.00023 1.96397 A26 1.89682 -0.00005 -0.00053 -0.00070 -0.00123 1.89559 A27 1.91964 0.00001 0.00062 0.00015 0.00077 1.92041 A28 1.91677 0.00008 -0.00016 0.00010 -0.00006 1.91671 A29 1.91402 0.00000 0.00023 0.00026 0.00048 1.91451 A30 1.84928 -0.00003 -0.00006 -0.00019 -0.00025 1.84903 D1 0.02037 0.00000 0.00287 0.00182 0.00469 0.02505 D2 -3.13974 0.00005 0.00304 0.00262 0.00566 -3.13408 D3 -3.13996 0.00005 0.00284 0.00314 0.00597 -3.13398 D4 -0.01688 0.00010 0.00301 0.00393 0.00695 -0.00994 D5 -0.27297 -0.00004 -0.00217 -0.00118 -0.00335 -0.27632 D6 1.85365 0.00002 -0.00282 -0.00131 -0.00413 1.84952 D7 -2.41230 -0.00003 -0.00285 -0.00185 -0.00470 -2.41700 D8 2.88620 -0.00008 -0.00214 -0.00241 -0.00455 2.88165 D9 -1.27037 -0.00002 -0.00279 -0.00255 -0.00533 -1.27570 D10 0.74686 -0.00008 -0.00282 -0.00308 -0.00590 0.74097 D11 -0.27511 -0.00004 -0.00197 -0.00092 -0.00289 -0.27800 D12 1.85134 0.00003 -0.00262 -0.00102 -0.00364 1.84769 D13 -2.41445 -0.00003 -0.00255 -0.00161 -0.00415 -2.41860 D14 2.88386 -0.00008 -0.00214 -0.00166 -0.00380 2.88006 D15 -1.27288 -0.00002 -0.00279 -0.00177 -0.00455 -1.27743 D16 0.74452 -0.00007 -0.00271 -0.00235 -0.00507 0.73945 D17 0.77168 0.00000 0.00067 -0.00082 -0.00014 0.77154 D18 2.90715 0.00001 0.00020 -0.00053 -0.00033 2.90682 D19 -1.34073 -0.00002 0.00025 -0.00098 -0.00073 -1.34146 D20 -1.34344 0.00002 0.00155 -0.00025 0.00130 -1.34214 D21 0.79203 0.00003 0.00107 0.00003 0.00110 0.79313 D22 2.82733 -0.00001 0.00113 -0.00042 0.00071 2.82804 D23 2.91419 0.00000 0.00149 -0.00021 0.00127 2.91546 D24 -1.23353 0.00001 0.00101 0.00007 0.00108 -1.23245 D25 0.80178 -0.00002 0.00106 -0.00038 0.00068 0.80246 D26 -1.03571 0.00003 -0.00026 0.00172 0.00146 -1.03425 D27 1.07604 0.00003 0.00016 0.00178 0.00193 1.07797 D28 3.11371 0.00003 0.00015 0.00159 0.00174 3.11545 D29 3.11364 0.00003 0.00015 0.00167 0.00182 3.11546 D30 -1.05780 0.00003 0.00057 0.00173 0.00230 -1.05550 D31 0.97987 0.00003 0.00057 0.00154 0.00211 0.98198 D32 1.07594 0.00003 0.00016 0.00183 0.00198 1.07793 D33 -3.09550 0.00002 0.00058 0.00189 0.00246 -3.09303 D34 -1.05782 0.00002 0.00058 0.00170 0.00227 -1.05555 D35 0.76964 0.00000 0.00086 -0.00056 0.00030 0.76994 D36 -1.34562 0.00002 0.00172 0.00003 0.00175 -1.34387 D37 2.91214 0.00000 0.00176 0.00005 0.00181 2.91394 D38 -1.34289 -0.00002 0.00044 -0.00066 -0.00021 -1.34310 D39 2.82504 0.00000 0.00130 -0.00007 0.00123 2.82627 D40 0.79961 -0.00002 0.00134 -0.00005 0.00129 0.80090 D41 2.90505 0.00002 0.00037 -0.00019 0.00017 2.90522 D42 0.78979 0.00003 0.00123 0.00039 0.00162 0.79141 D43 -1.23564 0.00002 0.00127 0.00041 0.00167 -1.23396 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.012074 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-2.696196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665731 1.296382 -0.057656 2 6 0 -0.666357 1.295559 0.054777 3 6 0 -1.487492 0.042381 0.141036 4 6 0 -0.705166 -1.205195 -0.299183 5 6 0 0.707955 -1.204242 0.298461 6 6 0 1.488756 0.044312 -0.141665 7 1 0 1.234034 2.223230 -0.111087 8 1 0 -1.235970 2.221677 0.106628 9 1 0 -1.835895 -0.081706 1.188129 10 1 0 -1.247556 -2.119286 0.001604 11 1 0 0.643635 -1.229628 1.403591 12 1 0 1.838916 -0.080063 -1.188178 13 1 0 -2.403045 0.145406 -0.474259 14 1 0 -0.640833 -1.230461 -1.404321 15 1 0 1.251542 -2.117629 -0.002339 16 1 0 2.403328 0.149263 0.474786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336824 0.000000 3 C 2.499673 1.500720 0.000000 4 C 2.862793 2.525978 1.536968 0.000000 5 C 2.526207 2.863062 2.529593 1.534305 0.000000 6 C 1.500703 2.499744 2.989645 2.529698 1.536960 7 H 1.088518 2.121219 3.496623 3.943346 3.491712 8 H 2.121232 1.088505 2.194033 3.491402 3.943675 9 H 3.115965 2.132878 1.110489 2.180108 2.919379 10 H 3.915478 3.464360 2.179407 1.104636 2.179324 11 H 2.918297 3.148325 2.784557 2.172395 1.107291 12 H 2.132849 3.116676 3.584243 2.920375 2.180126 13 H 3.303890 2.149143 1.107898 2.176596 3.478070 14 H 3.147308 2.917258 2.173726 1.107297 2.172414 15 H 3.464348 3.915540 3.491204 2.179302 1.104646 16 H 2.149097 3.303538 3.906570 3.477976 2.176546 6 7 8 9 10 6 C 0.000000 7 H 2.193970 0.000000 8 H 3.496670 2.479581 0.000000 9 H 3.582951 4.052796 2.614408 0.000000 10 H 3.491287 5.002843 4.342249 2.430168 0.000000 11 H 2.173699 3.816419 4.138422 2.740843 2.516677 12 H 1.110528 2.613650 4.053327 4.376195 3.885914 13 H 3.907295 4.204472 2.451610 1.771094 2.586587 14 H 2.784689 4.137096 3.815025 3.077110 1.770522 15 H 2.179374 4.342256 5.002916 3.885159 2.499101 16 H 1.107911 2.451904 4.204156 4.305022 4.324254 11 12 13 14 15 11 H 0.000000 12 H 3.076925 0.000000 13 H 3.833967 4.307523 0.000000 14 H 3.087755 2.742132 2.421449 0.000000 15 H 1.770518 2.429589 4.324354 2.516684 0.000000 16 H 2.420855 1.771046 4.899175 3.834266 2.587095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666404 1.307172 -0.044227 2 6 0 -0.667512 1.306684 0.043904 3 6 0 -1.490437 0.053704 0.114581 4 6 0 -0.700569 -1.193891 -0.311900 5 6 0 0.701423 -1.193633 0.311405 6 6 0 1.490470 0.054901 -0.113818 7 1 0 1.235849 2.233879 -0.086846 8 1 0 -1.237713 2.232943 0.085806 9 1 0 -1.857905 -0.070776 1.155090 10 1 0 -1.248611 -2.107966 -0.021488 11 1 0 0.616961 -1.219523 1.415167 12 1 0 1.859614 -0.069080 -1.153834 13 1 0 -2.394592 0.157288 -0.517252 14 1 0 -0.616108 -1.218653 -1.415693 15 1 0 1.250144 -2.107036 0.020127 16 1 0 2.393682 0.159295 0.519253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120539 4.5419088 2.5449837 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4473965282 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000199 0.000026 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) = -0.618471147939E-02 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140575 0.000082191 -0.000041314 2 6 -0.000142136 0.000073488 0.000056961 3 6 -0.000095121 0.000000386 0.000072174 4 6 -0.000042361 -0.000033517 -0.000304893 5 6 0.000038530 -0.000035475 0.000305993 6 6 0.000117164 -0.000004168 -0.000107081 7 1 0.000007330 0.000012924 0.000030346 8 1 -0.000008658 0.000013823 -0.000032909 9 1 -0.000018849 0.000015608 0.000004968 10 1 -0.000027292 -0.000034992 0.000015351 11 1 0.000014936 -0.000037999 -0.000067535 12 1 0.000007038 0.000014305 0.000006489 13 1 -0.000008783 0.000000048 0.000013880 14 1 -0.000016710 -0.000036941 0.000070793 15 1 0.000027212 -0.000033618 -0.000012557 16 1 0.000007124 0.000003936 -0.000010666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305993 RMS 0.000080334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201492 RMS 0.000043928 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 5 6 7 8 DE= -3.39D-06 DEPred=-2.70D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 3.6005D+00 6.3029D-02 Trust test= 1.26D+00 RLast= 2.10D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00517 0.00725 0.01456 0.01761 Eigenvalues --- 0.02970 0.03034 0.04121 0.04323 0.04810 Eigenvalues --- 0.05219 0.05728 0.05915 0.07435 0.07997 Eigenvalues --- 0.08110 0.09471 0.09531 0.09577 0.11644 Eigenvalues --- 0.12192 0.15998 0.16009 0.18682 0.19013 Eigenvalues --- 0.21977 0.24556 0.26498 0.27053 0.27822 Eigenvalues --- 0.27973 0.28196 0.30004 0.30611 0.30769 Eigenvalues --- 0.30944 0.31985 0.32136 0.34736 0.34846 Eigenvalues --- 0.45528 0.62308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.84973675D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21012 -0.16051 -0.10877 0.05915 Iteration 1 RMS(Cart)= 0.00051712 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52623 0.00020 0.00012 0.00017 0.00029 2.52652 R2 2.83592 0.00011 0.00015 0.00013 0.00028 2.83620 R3 2.05700 0.00001 0.00001 0.00000 0.00001 2.05701 R4 2.83595 0.00010 0.00014 0.00013 0.00027 2.83622 R5 2.05698 0.00001 0.00000 0.00001 0.00001 2.05699 R6 2.90445 0.00015 0.00027 0.00012 0.00039 2.90484 R7 2.09852 0.00001 0.00009 -0.00008 0.00002 2.09854 R8 2.09362 0.00000 -0.00021 0.00012 -0.00009 2.09353 R9 2.89942 0.00020 0.00053 -0.00001 0.00052 2.89994 R10 2.08746 0.00005 -0.00004 0.00020 0.00016 2.08762 R11 2.09249 -0.00007 -0.00022 -0.00022 -0.00044 2.09205 R12 2.90443 0.00016 0.00028 0.00012 0.00040 2.90483 R13 2.09248 -0.00007 -0.00022 -0.00021 -0.00043 2.09205 R14 2.08748 0.00004 -0.00004 0.00019 0.00015 2.08763 R15 2.09859 -0.00001 0.00005 -0.00009 -0.00004 2.09855 R16 2.09365 0.00000 -0.00020 0.00011 -0.00009 2.09356 A1 2.15397 0.00000 0.00000 -0.00010 -0.00009 2.15388 A2 2.12338 0.00000 -0.00004 0.00005 0.00001 2.12339 A3 2.00571 0.00000 0.00005 0.00004 0.00009 2.00580 A4 2.15384 0.00000 0.00001 -0.00007 -0.00005 2.15379 A5 2.12343 0.00000 -0.00003 0.00003 0.00000 2.12342 A6 2.00579 0.00000 0.00003 0.00004 0.00006 2.00586 A7 1.96368 0.00000 -0.00003 -0.00004 -0.00006 1.96362 A8 1.89565 -0.00001 -0.00014 -0.00001 -0.00015 1.89550 A9 1.92047 0.00000 0.00005 0.00011 0.00015 1.92062 A10 1.91672 0.00002 0.00023 -0.00011 0.00012 1.91684 A11 1.91458 0.00000 -0.00002 0.00009 0.00007 1.91465 A12 1.84917 -0.00001 -0.00009 -0.00005 -0.00014 1.84902 A13 1.93556 -0.00001 -0.00019 -0.00023 -0.00041 1.93515 A14 1.92173 -0.00001 -0.00028 0.00011 -0.00017 1.92156 A15 1.91129 0.00002 0.00040 0.00011 0.00051 1.91180 A16 1.92483 0.00000 -0.00018 0.00005 -0.00013 1.92469 A17 1.91268 0.00001 0.00038 -0.00008 0.00030 1.91298 A18 1.85606 -0.00001 -0.00012 0.00005 -0.00007 1.85599 A19 1.93569 -0.00001 -0.00019 -0.00025 -0.00045 1.93525 A20 1.91266 0.00001 0.00036 -0.00006 0.00030 1.91297 A21 1.92479 0.00000 -0.00017 0.00005 -0.00012 1.92467 A22 1.91127 0.00002 0.00040 0.00013 0.00053 1.91180 A23 1.92169 -0.00001 -0.00026 0.00010 -0.00016 1.92153 A24 1.85605 -0.00001 -0.00013 0.00005 -0.00008 1.85597 A25 1.96397 0.00000 -0.00007 -0.00011 -0.00017 1.96380 A26 1.89559 0.00000 -0.00013 0.00002 -0.00010 1.89549 A27 1.92041 -0.00001 0.00004 0.00008 0.00012 1.92054 A28 1.91671 0.00002 0.00023 -0.00009 0.00014 1.91685 A29 1.91451 0.00000 -0.00001 0.00009 0.00008 1.91459 A30 1.84903 -0.00001 -0.00008 0.00002 -0.00006 1.84897 D1 0.02505 0.00000 0.00012 0.00057 0.00069 0.02574 D2 -3.13408 0.00001 0.00105 0.00020 0.00125 -3.13283 D3 -3.13398 0.00000 0.00097 0.00005 0.00102 -3.13297 D4 -0.00994 0.00002 0.00190 -0.00032 0.00158 -0.00836 D5 -0.27632 -0.00001 -0.00030 -0.00080 -0.00110 -0.27742 D6 1.84952 0.00001 -0.00014 -0.00098 -0.00111 1.84841 D7 -2.41700 0.00000 -0.00028 -0.00090 -0.00118 -2.41818 D8 2.88165 -0.00002 -0.00110 -0.00031 -0.00141 2.88024 D9 -1.27570 0.00000 -0.00093 -0.00049 -0.00142 -1.27712 D10 0.74097 -0.00001 -0.00108 -0.00041 -0.00148 0.73948 D11 -0.27800 -0.00001 -0.00014 -0.00039 -0.00052 -0.27852 D12 1.84769 0.00002 0.00004 -0.00056 -0.00052 1.84718 D13 -2.41860 0.00000 -0.00013 -0.00056 -0.00069 -2.41929 D14 2.88006 -0.00002 -0.00101 -0.00004 -0.00105 2.87901 D15 -1.27743 0.00000 -0.00084 -0.00021 -0.00104 -1.27848 D16 0.73945 -0.00002 -0.00101 -0.00021 -0.00122 0.73824 D17 0.77154 0.00002 0.00024 0.00049 0.00074 0.77228 D18 2.90682 0.00000 -0.00030 0.00047 0.00017 2.90699 D19 -1.34146 0.00000 -0.00038 0.00067 0.00029 -1.34116 D20 -1.34214 0.00001 0.00028 0.00060 0.00089 -1.34126 D21 0.79313 0.00000 -0.00026 0.00058 0.00032 0.79345 D22 2.82804 -0.00001 -0.00034 0.00078 0.00044 2.82848 D23 2.91546 0.00002 0.00028 0.00067 0.00095 2.91641 D24 -1.23245 0.00000 -0.00026 0.00065 0.00038 -1.23207 D25 0.80246 -0.00001 -0.00034 0.00084 0.00050 0.80296 D26 -1.03425 -0.00003 -0.00037 -0.00074 -0.00111 -1.03537 D27 1.07797 0.00000 0.00025 -0.00079 -0.00054 1.07743 D28 3.11545 -0.00001 0.00021 -0.00073 -0.00053 3.11493 D29 3.11546 -0.00001 0.00023 -0.00076 -0.00053 3.11493 D30 -1.05550 0.00002 0.00085 -0.00080 0.00004 -1.05546 D31 0.98198 0.00001 0.00081 -0.00075 0.00006 0.98204 D32 1.07793 0.00000 0.00026 -0.00080 -0.00055 1.07738 D33 -3.09303 0.00003 0.00087 -0.00085 0.00003 -3.09301 D34 -1.05555 0.00002 0.00083 -0.00079 0.00004 -1.05551 D35 0.76994 0.00002 0.00040 0.00089 0.00129 0.77124 D36 -1.34387 0.00001 0.00044 0.00100 0.00144 -1.34242 D37 2.91394 0.00001 0.00041 0.00098 0.00139 2.91533 D38 -1.34310 0.00000 -0.00019 0.00104 0.00085 -1.34225 D39 2.82627 -0.00001 -0.00015 0.00116 0.00101 2.82728 D40 0.80090 -0.00001 -0.00018 0.00113 0.00095 0.80185 D41 2.90522 0.00001 -0.00012 0.00085 0.00073 2.90595 D42 0.79141 0.00000 -0.00008 0.00096 0.00088 0.79229 D43 -1.23396 0.00000 -0.00011 0.00093 0.00083 -1.23314 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002281 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.475482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665851 1.296534 -0.057379 2 6 0 -0.666412 1.295700 0.054773 3 6 0 -1.487556 0.042355 0.141035 4 6 0 -0.705096 -1.205237 -0.299615 5 6 0 0.707925 -1.204214 0.298975 6 6 0 1.488818 0.044279 -0.141891 7 1 0 1.234235 2.223391 -0.109880 8 1 0 -1.236099 2.221825 0.105847 9 1 0 -1.835655 -0.081755 1.188236 10 1 0 -1.247598 -2.119395 0.001076 11 1 0 0.643297 -1.229484 1.403864 12 1 0 1.838165 -0.080093 -1.188652 13 1 0 -2.403338 0.145336 -0.473837 14 1 0 -0.640454 -1.230630 -1.404498 15 1 0 1.251635 -2.117724 -0.001517 16 1 0 2.403865 0.149111 0.473788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336976 0.000000 3 C 2.499899 1.500864 0.000000 4 C 2.863046 2.526218 1.537173 0.000000 5 C 2.526361 2.863217 2.529628 1.534582 0.000000 6 C 1.500852 2.499950 2.989791 2.529709 1.537170 7 H 1.088523 2.121363 3.496859 3.943665 3.491796 8 H 2.121372 1.088512 2.194210 3.491578 3.943890 9 H 3.115890 2.132898 1.110499 2.180384 2.918990 10 H 3.915772 3.464612 2.179525 1.104721 2.179535 11 H 2.918305 3.148323 2.784393 2.172692 1.107066 12 H 2.132885 3.116379 3.583780 2.919677 2.180395 13 H 3.304333 2.149344 1.107849 2.176792 3.478287 14 H 3.147652 2.917617 2.174108 1.107064 2.172704 15 H 3.464595 3.915807 3.491337 2.179517 1.104725 16 H 2.149281 3.304065 3.907081 3.478226 2.176755 6 7 8 9 10 6 C 0.000000 7 H 2.194167 0.000000 8 H 3.496892 2.479736 0.000000 9 H 3.582910 4.052534 2.614864 0.000000 10 H 3.491403 5.003159 4.342499 2.430460 0.000000 11 H 2.174105 3.816147 4.138660 2.740252 2.516990 12 H 1.110505 2.614291 4.052857 4.375677 3.885375 13 H 3.907593 4.205083 2.451589 1.770966 2.586558 14 H 2.784487 4.137723 3.815151 3.077449 1.770358 15 H 2.179499 4.342502 5.003202 3.884848 2.499235 16 H 1.107864 2.451803 4.204862 4.305493 4.324669 11 12 13 14 15 11 H 0.000000 12 H 3.077328 0.000000 13 H 3.833781 4.307218 0.000000 14 H 3.087866 2.741145 2.422224 0.000000 15 H 1.770350 2.430072 4.324738 2.517001 0.000000 16 H 2.421811 1.770949 4.899716 3.833996 2.586908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666725 1.307186 -0.044057 2 6 0 -0.667356 1.306915 0.043870 3 6 0 -1.490496 0.053909 0.114651 4 6 0 -0.700721 -1.193853 -0.312253 5 6 0 0.701191 -1.193733 0.311912 6 6 0 1.490528 0.054590 -0.114147 7 1 0 1.236387 2.233805 -0.085817 8 1 0 -1.237460 2.233278 0.084988 9 1 0 -1.857621 -0.070489 1.155300 10 1 0 -1.249008 -2.107890 -0.021867 11 1 0 0.616486 -1.219446 1.415434 12 1 0 1.858780 -0.069494 -1.154442 13 1 0 -2.394909 0.157572 -0.516714 14 1 0 -0.616025 -1.218802 -1.415790 15 1 0 1.249860 -2.107364 0.020951 16 1 0 2.394284 0.158740 0.518102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111814 4.5413283 2.5447576 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4415149874 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000009 0.000084 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) = -0.618507409490E-02 A.U. after 8 cycles NFock= 7 Conv=0.47D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011426 -0.000001429 0.000003380 2 6 0.000007920 -0.000010161 -0.000008737 3 6 0.000019089 0.000000665 0.000011368 4 6 -0.000013394 0.000014355 -0.000020786 5 6 0.000011612 0.000010438 0.000022648 6 6 -0.000007636 -0.000000918 -0.000013979 7 1 -0.000004404 -0.000006550 0.000000975 8 1 0.000003784 -0.000005270 0.000004526 9 1 -0.000000570 -0.000000331 -0.000006974 10 1 -0.000005241 -0.000000407 0.000005116 11 1 0.000004407 -0.000000998 -0.000003802 12 1 -0.000005192 -0.000001334 0.000008297 13 1 -0.000003069 0.000002381 -0.000006047 14 1 -0.000005032 -0.000001828 0.000003143 15 1 0.000005754 -0.000000820 -0.000003951 16 1 0.000003398 0.000002209 0.000004824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022648 RMS 0.000008228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019831 RMS 0.000004886 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= -3.63D-07 DEPred=-3.48D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.22D-03 DXMaxT set to 2.14D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00508 0.00699 0.01457 0.01777 Eigenvalues --- 0.02964 0.03037 0.04108 0.04130 0.04809 Eigenvalues --- 0.05207 0.05722 0.05843 0.07422 0.07994 Eigenvalues --- 0.08153 0.09470 0.09527 0.09582 0.11661 Eigenvalues --- 0.12190 0.15998 0.16010 0.18676 0.18997 Eigenvalues --- 0.21977 0.24000 0.26530 0.27036 0.27447 Eigenvalues --- 0.27823 0.28196 0.29944 0.30611 0.30812 Eigenvalues --- 0.30945 0.32132 0.32170 0.34736 0.34884 Eigenvalues --- 0.44286 0.63443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.89746 0.14195 -0.04322 -0.00178 0.00559 Iteration 1 RMS(Cart)= 0.00011440 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52652 -0.00002 -0.00003 0.00001 -0.00003 2.52649 R2 2.83620 -0.00001 -0.00001 -0.00001 -0.00003 2.83617 R3 2.05701 -0.00001 0.00000 -0.00001 -0.00002 2.05699 R4 2.83622 -0.00002 -0.00002 -0.00002 -0.00004 2.83618 R5 2.05699 -0.00001 -0.00001 -0.00001 -0.00001 2.05698 R6 2.90484 -0.00001 0.00001 -0.00004 -0.00003 2.90480 R7 2.09854 -0.00001 -0.00001 -0.00002 -0.00002 2.09852 R8 2.09353 0.00001 -0.00001 0.00003 0.00002 2.09356 R9 2.89994 0.00002 0.00004 0.00004 0.00008 2.90002 R10 2.08762 0.00000 0.00000 0.00002 0.00002 2.08764 R11 2.09205 0.00000 -0.00001 -0.00001 -0.00002 2.09203 R12 2.90483 -0.00001 0.00001 -0.00003 -0.00002 2.90480 R13 2.09205 0.00000 -0.00001 -0.00001 -0.00002 2.09203 R14 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R15 2.09855 -0.00001 -0.00001 -0.00003 -0.00003 2.09852 R16 2.09356 0.00001 -0.00001 0.00003 0.00002 2.09358 A1 2.15388 0.00000 0.00002 -0.00001 0.00001 2.15389 A2 2.12339 0.00000 -0.00001 0.00001 0.00000 2.12339 A3 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A4 2.15379 0.00000 0.00001 0.00001 0.00002 2.15381 A5 2.12342 0.00000 -0.00001 0.00000 -0.00001 2.12341 A6 2.00586 0.00000 0.00000 -0.00001 -0.00001 2.00585 A7 1.96362 0.00000 0.00001 0.00003 0.00004 1.96365 A8 1.89550 0.00000 0.00001 0.00002 0.00003 1.89553 A9 1.92062 0.00000 -0.00003 -0.00001 -0.00005 1.92058 A10 1.91684 0.00000 0.00003 -0.00002 0.00001 1.91684 A11 1.91465 0.00000 -0.00001 -0.00001 -0.00002 1.91463 A12 1.84902 0.00000 0.00000 0.00000 -0.00001 1.84902 A13 1.93515 0.00000 0.00002 0.00001 0.00002 1.93517 A14 1.92156 0.00000 -0.00002 -0.00006 -0.00008 1.92149 A15 1.91180 0.00000 -0.00001 0.00003 0.00002 1.91182 A16 1.92469 0.00000 0.00000 -0.00003 -0.00003 1.92467 A17 1.91298 0.00000 0.00001 0.00004 0.00006 1.91304 A18 1.85599 0.00000 -0.00001 0.00001 0.00000 1.85599 A19 1.93525 -0.00001 0.00002 -0.00001 0.00001 1.93525 A20 1.91297 0.00000 0.00001 0.00005 0.00006 1.91302 A21 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A22 1.91180 0.00000 -0.00001 0.00003 0.00002 1.91182 A23 1.92153 0.00000 -0.00002 -0.00005 -0.00007 1.92146 A24 1.85597 0.00000 -0.00001 0.00001 0.00000 1.85597 A25 1.96380 0.00000 0.00002 -0.00002 0.00000 1.96380 A26 1.89549 0.00000 0.00001 0.00002 0.00003 1.89552 A27 1.92054 0.00000 -0.00003 0.00000 -0.00003 1.92050 A28 1.91685 0.00000 0.00003 -0.00002 0.00000 1.91685 A29 1.91459 0.00000 -0.00002 0.00000 -0.00001 1.91458 A30 1.84897 0.00000 0.00000 0.00003 0.00002 1.84899 D1 0.02574 0.00000 -0.00016 0.00011 -0.00004 0.02570 D2 -3.13283 0.00000 -0.00008 -0.00001 -0.00010 -3.13293 D3 -3.13297 0.00000 -0.00006 0.00002 -0.00003 -3.13300 D4 -0.00836 0.00000 0.00002 -0.00010 -0.00008 -0.00844 D5 -0.27742 0.00000 0.00015 -0.00020 -0.00005 -0.27747 D6 1.84841 0.00000 0.00020 -0.00023 -0.00003 1.84838 D7 -2.41818 0.00000 0.00018 -0.00019 -0.00001 -2.41818 D8 2.88024 0.00000 0.00006 -0.00012 -0.00006 2.88018 D9 -1.27712 0.00000 0.00011 -0.00015 -0.00004 -1.27716 D10 0.73948 0.00000 0.00009 -0.00011 -0.00002 0.73946 D11 -0.27852 0.00000 0.00011 0.00003 0.00014 -0.27838 D12 1.84718 0.00000 0.00016 0.00003 0.00019 1.84737 D13 -2.41929 0.00000 0.00014 0.00003 0.00017 -2.41912 D14 2.87901 0.00000 0.00004 0.00015 0.00019 2.87920 D15 -1.27848 0.00000 0.00009 0.00015 0.00024 -1.27824 D16 0.73824 0.00000 0.00007 0.00015 0.00022 0.73846 D17 0.77228 0.00000 -0.00008 -0.00009 -0.00017 0.77211 D18 2.90699 0.00000 -0.00007 -0.00017 -0.00024 2.90675 D19 -1.34116 0.00000 -0.00010 -0.00017 -0.00027 -1.34144 D20 -1.34126 0.00000 -0.00012 -0.00012 -0.00024 -1.34149 D21 0.79345 0.00000 -0.00011 -0.00019 -0.00030 0.79315 D22 2.82848 0.00000 -0.00014 -0.00019 -0.00034 2.82815 D23 2.91641 0.00000 -0.00012 -0.00010 -0.00022 2.91619 D24 -1.23207 0.00000 -0.00012 -0.00017 -0.00029 -1.23235 D25 0.80296 0.00000 -0.00015 -0.00017 -0.00032 0.80264 D26 -1.03537 0.00000 0.00009 0.00001 0.00010 -1.03527 D27 1.07743 0.00000 0.00010 0.00007 0.00017 1.07759 D28 3.11493 0.00000 0.00009 0.00010 0.00019 3.11512 D29 3.11493 0.00000 0.00010 0.00010 0.00020 3.11513 D30 -1.05546 0.00000 0.00011 0.00016 0.00026 -1.05519 D31 0.98204 0.00001 0.00010 0.00019 0.00029 0.98233 D32 1.07738 0.00000 0.00010 0.00008 0.00018 1.07756 D33 -3.09301 0.00000 0.00011 0.00013 0.00025 -3.09276 D34 -1.05551 0.00000 0.00011 0.00017 0.00027 -1.05524 D35 0.77124 0.00000 -0.00012 0.00013 0.00001 0.77124 D36 -1.34242 0.00000 -0.00016 0.00013 -0.00003 -1.34245 D37 2.91533 0.00000 -0.00016 0.00011 -0.00004 2.91529 D38 -1.34225 0.00000 -0.00014 0.00006 -0.00008 -1.34233 D39 2.82728 0.00000 -0.00018 0.00007 -0.00011 2.82717 D40 0.80185 0.00000 -0.00018 0.00005 -0.00013 0.80172 D41 2.90595 0.00000 -0.00011 0.00006 -0.00005 2.90590 D42 0.79229 0.00000 -0.00015 0.00006 -0.00009 0.79221 D43 -1.23314 0.00000 -0.00015 0.00004 -0.00010 -1.23324 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-7.210574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5009 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5009 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1105 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1078 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R14 R(5,15) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4084 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6613 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.9237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4032 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.6631 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.9272 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5069 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.6041 -DE/DX = 0.0 ! ! A9 A(2,3,13) 110.0437 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.8267 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.7014 -DE/DX = 0.0 ! ! A12 A(9,3,13) 105.9412 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8759 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.0974 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5382 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.2768 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.6059 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.3405 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8814 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.6048 -DE/DX = 0.0 ! ! A21 A(4,5,15) 110.2752 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5382 -DE/DX = 0.0 ! ! A23 A(6,5,15) 110.0953 -DE/DX = 0.0 ! ! A24 A(11,5,15) 106.3395 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5175 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.6036 -DE/DX = 0.0 ! ! A27 A(1,6,16) 110.0387 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.8274 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.6979 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.9382 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.475 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4979 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5058 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4788 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -15.895 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 105.906 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -138.5513 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 165.0256 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -73.1733 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 42.3693 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -15.9582 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 105.8354 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -138.6153 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 164.955 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -73.2514 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 42.2979 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 44.2484 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 166.5584 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -76.843 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -76.8484 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 45.4616 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 162.0602 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 167.0979 -DE/DX = 0.0 ! ! D24 D(13,3,4,10) -70.5922 -DE/DX = 0.0 ! ! D25 D(13,3,4,14) 46.0064 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -59.3223 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 61.7321 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) 178.4723 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 178.4723 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -60.4733 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) 56.2669 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 61.7293 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -177.2163 -DE/DX = 0.0 ! ! D34 D(14,4,5,15) -60.4761 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 44.1885 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -76.9151 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 167.0363 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -76.9051 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 161.9912 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) 45.9426 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) 166.4988 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) 45.3951 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) -70.6535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665851 1.296534 -0.057379 2 6 0 -0.666412 1.295700 0.054773 3 6 0 -1.487556 0.042355 0.141035 4 6 0 -0.705096 -1.205237 -0.299615 5 6 0 0.707925 -1.204214 0.298975 6 6 0 1.488818 0.044279 -0.141891 7 1 0 1.234235 2.223391 -0.109880 8 1 0 -1.236099 2.221825 0.105847 9 1 0 -1.835655 -0.081755 1.188236 10 1 0 -1.247598 -2.119395 0.001076 11 1 0 0.643297 -1.229484 1.403864 12 1 0 1.838165 -0.080093 -1.188652 13 1 0 -2.403338 0.145336 -0.473837 14 1 0 -0.640454 -1.230630 -1.404498 15 1 0 1.251635 -2.117724 -0.001517 16 1 0 2.403865 0.149111 0.473788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336976 0.000000 3 C 2.499899 1.500864 0.000000 4 C 2.863046 2.526218 1.537173 0.000000 5 C 2.526361 2.863217 2.529628 1.534582 0.000000 6 C 1.500852 2.499950 2.989791 2.529709 1.537170 7 H 1.088523 2.121363 3.496859 3.943665 3.491796 8 H 2.121372 1.088512 2.194210 3.491578 3.943890 9 H 3.115890 2.132898 1.110499 2.180384 2.918990 10 H 3.915772 3.464612 2.179525 1.104721 2.179535 11 H 2.918305 3.148323 2.784393 2.172692 1.107066 12 H 2.132885 3.116379 3.583780 2.919677 2.180395 13 H 3.304333 2.149344 1.107849 2.176792 3.478287 14 H 3.147652 2.917617 2.174108 1.107064 2.172704 15 H 3.464595 3.915807 3.491337 2.179517 1.104725 16 H 2.149281 3.304065 3.907081 3.478226 2.176755 6 7 8 9 10 6 C 0.000000 7 H 2.194167 0.000000 8 H 3.496892 2.479736 0.000000 9 H 3.582910 4.052534 2.614864 0.000000 10 H 3.491403 5.003159 4.342499 2.430460 0.000000 11 H 2.174105 3.816147 4.138660 2.740252 2.516990 12 H 1.110505 2.614291 4.052857 4.375677 3.885375 13 H 3.907593 4.205083 2.451589 1.770966 2.586558 14 H 2.784487 4.137723 3.815151 3.077449 1.770358 15 H 2.179499 4.342502 5.003202 3.884848 2.499235 16 H 1.107864 2.451803 4.204862 4.305493 4.324669 11 12 13 14 15 11 H 0.000000 12 H 3.077328 0.000000 13 H 3.833781 4.307218 0.000000 14 H 3.087866 2.741145 2.422224 0.000000 15 H 1.770350 2.430072 4.324738 2.517001 0.000000 16 H 2.421811 1.770949 4.899716 3.833996 2.586908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666725 1.307186 -0.044057 2 6 0 -0.667356 1.306915 0.043870 3 6 0 -1.490496 0.053909 0.114651 4 6 0 -0.700721 -1.193853 -0.312253 5 6 0 0.701191 -1.193733 0.311912 6 6 0 1.490528 0.054590 -0.114147 7 1 0 1.236387 2.233805 -0.085817 8 1 0 -1.237460 2.233278 0.084988 9 1 0 -1.857621 -0.070489 1.155300 10 1 0 -1.249008 -2.107890 -0.021867 11 1 0 0.616486 -1.219446 1.415434 12 1 0 1.858780 -0.069494 -1.154442 13 1 0 -2.394909 0.157572 -0.516714 14 1 0 -0.616025 -1.218802 -1.415790 15 1 0 1.249860 -2.107364 0.020951 16 1 0 2.394284 0.158740 0.518102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111814 4.5413283 2.5447576 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94372 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245268 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245274 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256190 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 0.867974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877962 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867560 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860946 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 0.867473 0.000000 0.000000 0.000000 14 H 0.000000 0.867547 0.000000 0.000000 15 H 0.000000 0.000000 0.877960 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.156643 2 C -0.156647 3 C -0.256190 4 C -0.245268 5 C -0.245274 6 C -0.256190 7 H 0.132026 8 H 0.132029 9 H 0.139067 10 H 0.122038 11 H 0.132440 12 H 0.139054 13 H 0.132527 14 H 0.132453 15 H 0.122040 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024618 3 C 0.015403 4 C 0.009223 5 C 0.009206 6 C 0.015403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3717 Z= 0.0001 Tot= 0.3717 N-N= 1.464415149874D+02 E-N=-2.509580459731D+02 KE=-2.116769954048D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H10|ST3515|23-Jan-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.6658514834,1.2965335293,-0.0573793591|C,-0.6664119 948,1.2957004929,0.0547732786|C,-1.4875558909,0.0423551058,0.141034802 8|C,-0.7050964333,-1.2052369291,-0.2996147506|C,0.7079251999,-1.204214 1885,0.2989746348|C,1.4888178984,0.0442789093,-0.1418905722|H,1.234235 2691,2.2233910381,-0.109879849|H,-1.2360986022,2.2218248728,0.10584713 92|H,-1.8356552085,-0.0817552348,1.1882360658|H,-1.2475980935,-2.11939 49039,0.0010760534|H,0.6432968538,-1.2294841124,1.4038635991|H,1.83816 4789,-0.0800927979,-1.1886520225|H,-2.4033381694,0.1453356895,-0.47383 72254|H,-0.6404539444,-1.2306295162,-1.4044982503|H,1.2516354697,-2.11 77240868,-0.0015168891|H,2.4038653739,0.1491111317,0.4737883443||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=4.712e-009|RMSF=8.228 e-006|Dipole=0.0002344,-0.1462514,0.0001025|PG=C01 [X(C6H10)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:37:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6658514834,1.2965335293,-0.0573793591 C,0,-0.6664119948,1.2957004929,0.0547732786 C,0,-1.4875558909,0.0423551058,0.1410348028 C,0,-0.7050964333,-1.2052369291,-0.2996147506 C,0,0.7079251999,-1.2042141885,0.2989746348 C,0,1.4888178984,0.0442789093,-0.1418905722 H,0,1.2342352691,2.2233910381,-0.109879849 H,0,-1.2360986022,2.2218248728,0.1058471392 H,0,-1.8356552085,-0.0817552348,1.1882360658 H,0,-1.2475980935,-2.1193949039,0.0010760534 H,0,0.6432968538,-1.2294841124,1.4038635991 H,0,1.838164789,-0.0800927979,-1.1886520225 H,0,-2.4033381694,0.1453356895,-0.4738372254 H,0,-0.6404539444,-1.2306295162,-1.4044982503 H,0,1.2516354697,-2.1177240868,-0.0015168891 H,0,2.4038653739,0.1491111317,0.4737883443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5009 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5009 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1105 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.1078 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5346 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5372 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.1047 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4084 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6613 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.9237 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.4032 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.6631 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.9272 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.5069 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.6041 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 110.0437 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.8267 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.7014 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 105.9412 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.8759 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.0974 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.5382 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.2768 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.6059 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.3405 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.8814 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.6048 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 110.2752 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5382 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 110.0953 calculate D2E/DX2 analytically ! ! A24 A(11,5,15) 106.3395 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5175 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.6036 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 110.0387 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.8274 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 109.6979 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 105.9382 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.475 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.4979 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5058 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4788 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -15.895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 105.906 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -138.5513 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 165.0256 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -73.1733 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 42.3693 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -15.9582 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 105.8354 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -138.6153 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 164.955 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -73.2514 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 42.2979 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 44.2484 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 166.5584 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -76.843 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -76.8484 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 45.4616 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 162.0602 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) 167.0979 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,10) -70.5922 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,14) 46.0064 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -59.3223 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 61.7321 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,15) 178.4723 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 178.4723 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -60.4733 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,15) 56.2669 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 61.7293 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -177.2163 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,15) -60.4761 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 44.1885 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -76.9151 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 167.0363 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -76.9051 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 161.9912 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) 45.9426 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,1) 166.4988 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,12) 45.3951 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) -70.6535 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 0.665851 1.296534 -0.057379 2 6 0 -0.666412 1.295700 0.054773 3 6 0 -1.487556 0.042355 0.141035 4 6 0 -0.705096 -1.205237 -0.299615 5 6 0 0.707925 -1.204214 0.298975 6 6 0 1.488818 0.044279 -0.141891 7 1 0 1.234235 2.223391 -0.109880 8 1 0 -1.236099 2.221825 0.105847 9 1 0 -1.835655 -0.081755 1.188236 10 1 0 -1.247598 -2.119395 0.001076 11 1 0 0.643297 -1.229484 1.403864 12 1 0 1.838165 -0.080093 -1.188652 13 1 0 -2.403338 0.145336 -0.473837 14 1 0 -0.640454 -1.230630 -1.404498 15 1 0 1.251635 -2.117724 -0.001517 16 1 0 2.403865 0.149111 0.473788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336976 0.000000 3 C 2.499899 1.500864 0.000000 4 C 2.863046 2.526218 1.537173 0.000000 5 C 2.526361 2.863217 2.529628 1.534582 0.000000 6 C 1.500852 2.499950 2.989791 2.529709 1.537170 7 H 1.088523 2.121363 3.496859 3.943665 3.491796 8 H 2.121372 1.088512 2.194210 3.491578 3.943890 9 H 3.115890 2.132898 1.110499 2.180384 2.918990 10 H 3.915772 3.464612 2.179525 1.104721 2.179535 11 H 2.918305 3.148323 2.784393 2.172692 1.107066 12 H 2.132885 3.116379 3.583780 2.919677 2.180395 13 H 3.304333 2.149344 1.107849 2.176792 3.478287 14 H 3.147652 2.917617 2.174108 1.107064 2.172704 15 H 3.464595 3.915807 3.491337 2.179517 1.104725 16 H 2.149281 3.304065 3.907081 3.478226 2.176755 6 7 8 9 10 6 C 0.000000 7 H 2.194167 0.000000 8 H 3.496892 2.479736 0.000000 9 H 3.582910 4.052534 2.614864 0.000000 10 H 3.491403 5.003159 4.342499 2.430460 0.000000 11 H 2.174105 3.816147 4.138660 2.740252 2.516990 12 H 1.110505 2.614291 4.052857 4.375677 3.885375 13 H 3.907593 4.205083 2.451589 1.770966 2.586558 14 H 2.784487 4.137723 3.815151 3.077449 1.770358 15 H 2.179499 4.342502 5.003202 3.884848 2.499235 16 H 1.107864 2.451803 4.204862 4.305493 4.324669 11 12 13 14 15 11 H 0.000000 12 H 3.077328 0.000000 13 H 3.833781 4.307218 0.000000 14 H 3.087866 2.741145 2.422224 0.000000 15 H 1.770350 2.430072 4.324738 2.517001 0.000000 16 H 2.421811 1.770949 4.899716 3.833996 2.586908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666725 1.307186 -0.044057 2 6 0 -0.667356 1.306915 0.043870 3 6 0 -1.490496 0.053909 0.114651 4 6 0 -0.700721 -1.193853 -0.312253 5 6 0 0.701191 -1.193733 0.311912 6 6 0 1.490528 0.054590 -0.114147 7 1 0 1.236387 2.233805 -0.085817 8 1 0 -1.237460 2.233278 0.084988 9 1 0 -1.857621 -0.070489 1.155300 10 1 0 -1.249008 -2.107890 -0.021867 11 1 0 0.616486 -1.219446 1.415434 12 1 0 1.858780 -0.069494 -1.154442 13 1 0 -2.394909 0.157572 -0.516714 14 1 0 -0.616025 -1.218802 -1.415790 15 1 0 1.249860 -2.107364 0.020951 16 1 0 2.394284 0.158740 0.518102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111814 4.5413283 2.5447576 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4415149874 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:\Yr 3 TS Comp Lab\Exercise 1\Products min 2.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) = -0.618507409521E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94372 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245268 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245274 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256190 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 0.867974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877962 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867560 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860946 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 0.867473 0.000000 0.000000 0.000000 14 H 0.000000 0.867547 0.000000 0.000000 15 H 0.000000 0.000000 0.877960 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.156643 2 C -0.156647 3 C -0.256190 4 C -0.245268 5 C -0.245274 6 C -0.256190 7 H 0.132026 8 H 0.132029 9 H 0.139067 10 H 0.122038 11 H 0.132440 12 H 0.139054 13 H 0.132527 14 H 0.132453 15 H 0.122040 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024618 3 C 0.015403 4 C 0.009223 5 C 0.009206 6 C 0.015403 APT charges: 1 1 C -0.129097 2 C -0.129144 3 C -0.292108 4 C -0.217299 5 C -0.217300 6 C -0.292152 7 H 0.139654 8 H 0.139666 9 H 0.132872 10 H 0.113940 11 H 0.117536 12 H 0.132872 13 H 0.134515 14 H 0.117550 15 H 0.113940 16 H 0.134527 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010557 2 C 0.010522 3 C -0.024721 4 C 0.014191 5 C 0.014177 6 C -0.024754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3717 Z= 0.0001 Tot= 0.3717 N-N= 1.464415149874D+02 E-N=-2.509580459759D+02 KE=-2.116769953956D+01 Exact polarizability: 59.567 0.004 39.690 -2.194 -0.003 28.853 Approx polarizability: 42.263 0.003 26.400 -1.783 -0.002 20.191 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 --- -0.8999 -0.1871 -0.0387 0.0537 0.6656 2.6335 Low frequencies --- 119.4387 243.6495 343.3832 Diagonal vibrational polarizability: 3.6247319 1.9679057 6.5522208 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.4387 243.6495 343.3832 Red. masses -- 1.7421 1.7374 1.8424 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8571 0.2430 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 0.02 0.06 0.01 0.02 0.18 2 6 0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 3 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 0.05 -0.01 0.04 4 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 0.01 -0.01 -0.02 5 6 0.01 0.04 0.06 0.06 -0.05 -0.13 -0.01 -0.01 0.02 6 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 -0.05 -0.01 -0.04 7 1 0.03 0.00 0.26 0.00 0.03 0.13 0.05 0.01 0.43 8 1 0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 0.01 -0.43 9 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 0.35 0.07 0.16 10 1 0.01 0.00 0.19 -0.04 0.03 0.44 -0.01 -0.01 -0.05 11 1 0.02 0.21 0.06 0.25 -0.32 -0.12 -0.01 0.03 0.02 12 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 -0.35 0.07 -0.17 13 1 0.15 0.05 -0.38 0.05 0.01 -0.16 -0.13 -0.12 0.29 14 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 0.01 0.03 -0.02 15 1 0.01 0.00 0.19 0.04 0.03 -0.44 0.01 -0.01 0.05 16 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 0.13 -0.12 -0.29 4 5 6 A A A Frequencies -- 469.4631 480.1083 672.2106 Red. masses -- 2.7737 4.2415 1.7012 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2743 0.2505 43.4711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 0.09 0.12 0.00 2 6 -0.11 0.10 -0.01 0.01 0.19 0.08 0.09 -0.12 0.00 3 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 -0.05 -0.05 0.04 4 6 0.14 0.16 0.06 0.04 -0.17 -0.05 -0.03 0.01 0.03 5 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 -0.03 -0.01 0.03 6 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 -0.05 0.05 0.04 7 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 0.01 0.14 -0.31 8 1 -0.03 0.14 -0.05 -0.12 0.09 0.25 0.01 -0.14 -0.31 9 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 -0.34 -0.01 -0.08 10 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 -0.09 -0.27 11 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 0.10 -0.28 0.01 12 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 -0.34 0.01 -0.08 13 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 0.11 0.07 -0.20 14 1 0.31 0.38 0.05 0.07 -0.29 -0.04 0.10 0.28 0.02 15 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 0.09 -0.27 16 1 0.04 0.04 -0.17 -0.24 0.02 0.01 0.11 -0.07 -0.20 7 8 9 A A A Frequencies -- 764.0161 806.1885 918.5406 Red. masses -- 1.3111 1.3468 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3107 6.5419 18.5114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 0.12 0.01 2 6 -0.03 0.05 0.07 0.00 -0.03 0.02 0.05 -0.12 0.01 3 6 0.03 0.02 0.03 -0.04 0.01 -0.09 -0.12 0.02 -0.01 4 6 0.01 -0.01 -0.05 -0.01 0.04 -0.05 0.09 0.13 -0.04 5 6 0.01 0.01 -0.05 0.01 0.04 0.06 0.09 -0.13 -0.04 6 6 0.03 -0.02 0.03 0.04 0.01 0.09 -0.12 -0.02 -0.01 7 1 -0.05 -0.07 -0.57 -0.05 -0.01 -0.24 0.02 0.12 -0.04 8 1 -0.05 0.07 -0.57 0.05 -0.01 0.24 0.02 -0.12 -0.04 9 1 -0.13 -0.11 -0.05 0.33 -0.10 0.06 0.01 -0.07 0.03 10 1 0.03 0.04 0.17 0.01 0.11 0.25 0.10 0.24 0.44 11 1 -0.15 0.16 -0.04 0.05 -0.29 0.03 -0.17 0.21 -0.02 12 1 -0.13 0.11 -0.05 -0.33 -0.10 -0.06 0.01 0.06 0.03 13 1 0.13 0.08 -0.11 -0.25 0.02 0.27 -0.23 0.03 0.17 14 1 -0.15 -0.16 -0.04 -0.05 -0.29 -0.03 -0.17 -0.21 -0.02 15 1 0.03 -0.04 0.17 -0.01 0.11 -0.25 0.10 -0.24 0.44 16 1 0.13 -0.08 -0.11 0.25 0.03 -0.27 -0.23 -0.03 0.17 10 11 12 A A A Frequencies -- 929.1986 942.4733 960.7437 Red. masses -- 1.6653 1.5033 1.9407 Frc consts -- 0.8472 0.7868 1.0554 IR Inten -- 5.9378 4.4352 0.6147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.02 0.01 0.08 0.00 0.05 -0.11 2 6 0.01 -0.05 0.06 0.02 -0.01 0.08 0.00 0.05 0.11 3 6 0.08 -0.03 0.03 -0.03 0.00 -0.11 -0.09 0.04 -0.01 4 6 0.06 0.10 -0.03 -0.02 -0.01 0.05 -0.07 -0.10 -0.05 5 6 -0.07 0.10 0.03 -0.02 0.01 0.05 0.07 -0.10 0.05 6 6 -0.08 -0.03 -0.03 -0.03 0.00 -0.11 0.09 0.04 0.01 7 1 0.05 -0.06 0.48 0.00 0.00 -0.34 -0.01 0.09 0.54 8 1 -0.05 -0.06 -0.48 0.00 0.00 -0.34 0.01 0.09 -0.54 9 1 -0.05 -0.20 -0.04 0.32 -0.10 0.03 0.02 -0.12 0.01 10 1 0.11 0.14 0.29 -0.13 0.01 -0.14 -0.15 -0.05 -0.12 11 1 0.05 -0.20 0.02 0.34 0.02 0.06 -0.02 -0.07 0.02 12 1 0.05 -0.20 0.04 0.32 0.10 0.03 -0.02 -0.12 -0.01 13 1 0.15 0.03 -0.09 -0.22 0.03 0.22 -0.15 0.23 0.14 14 1 -0.05 -0.20 -0.02 0.34 -0.02 0.06 0.02 -0.07 -0.02 15 1 -0.11 0.14 -0.29 -0.13 -0.01 -0.14 0.15 -0.05 0.12 16 1 -0.15 0.03 0.09 -0.22 -0.03 0.22 0.16 0.23 -0.14 13 14 15 A A A Frequencies -- 995.0256 1027.9008 1071.7002 Red. masses -- 1.9163 2.1213 2.0041 Frc consts -- 1.1178 1.3205 1.3562 IR Inten -- 15.7926 9.1588 0.9063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 2 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 3 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 4 6 -0.05 0.10 0.02 0.06 0.02 0.03 -0.02 -0.02 -0.12 5 6 -0.05 -0.10 0.02 -0.06 0.02 -0.03 0.02 -0.02 0.12 6 6 0.14 0.02 -0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 7 1 -0.32 0.23 0.03 0.24 0.01 0.03 0.01 0.04 -0.21 8 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 -0.01 0.04 0.21 9 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 -0.29 -0.33 -0.05 10 1 -0.41 0.30 0.05 0.36 -0.17 0.09 -0.01 0.04 0.13 11 1 0.04 0.05 0.02 0.03 -0.02 -0.01 0.08 -0.28 0.08 12 1 0.04 0.03 -0.03 0.05 -0.17 0.01 0.29 -0.33 0.06 13 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 14 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 15 1 -0.41 -0.30 0.05 -0.35 -0.17 -0.09 0.01 0.04 -0.13 16 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 16 17 18 A A A Frequencies -- 1108.9102 1122.2517 1156.1445 Red. masses -- 1.1195 1.2308 1.1448 Frc consts -- 0.8111 0.9133 0.9015 IR Inten -- 4.2324 1.7856 0.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 2 6 0.00 0.02 -0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 3 6 -0.02 -0.01 0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 4 6 0.01 -0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 5 6 0.01 0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 6 6 -0.02 0.01 0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 7 1 0.09 -0.06 0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 8 1 0.09 0.06 0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 9 1 -0.08 -0.46 -0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 10 1 -0.13 0.07 -0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 11 1 0.26 0.18 0.02 -0.27 -0.23 -0.01 -0.17 -0.19 0.01 12 1 -0.08 0.46 -0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 13 1 0.03 0.35 0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 14 1 0.26 -0.18 0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 15 1 -0.13 -0.07 -0.01 0.32 0.22 -0.03 0.28 0.16 0.02 16 1 0.03 -0.35 0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 19 20 21 A A A Frequencies -- 1168.7586 1184.5230 1193.3034 Red. masses -- 1.2397 1.4378 1.3888 Frc consts -- 0.9978 1.1886 1.1652 IR Inten -- 0.1103 1.4599 0.1889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 2 6 0.01 -0.02 0.01 0.00 0.00 0.02 0.02 0.04 -0.01 3 6 -0.01 0.05 0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 4 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 5 6 -0.05 -0.04 0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 6 6 0.01 0.05 -0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 7 1 -0.34 0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 8 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 9 1 0.02 0.26 0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 10 1 0.42 -0.23 0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 11 1 0.15 -0.04 0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 12 1 -0.02 0.26 -0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 13 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 14 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 15 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 0.07 0.02 0.04 16 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 22 23 24 A A A Frequencies -- 1226.0275 1268.1820 1269.7461 Red. masses -- 1.0651 1.0977 1.1220 Frc consts -- 0.9433 1.0401 1.0658 IR Inten -- 0.9926 58.6872 0.0147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 4 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 7 1 -0.23 0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 8 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 9 1 -0.03 -0.23 -0.06 -0.45 0.03 -0.18 0.46 -0.04 0.18 10 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 -0.07 0.03 -0.06 11 1 0.43 0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 12 1 0.03 -0.23 0.06 -0.46 -0.03 -0.18 -0.45 -0.04 -0.18 13 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.41 0.25 0.04 -0.41 14 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 15 1 0.18 0.10 0.02 0.01 0.03 -0.08 0.07 0.03 0.07 16 1 0.01 -0.31 0.03 -0.27 0.04 0.42 -0.25 0.04 0.40 25 26 27 A A A Frequencies -- 1283.5518 1289.0093 1293.2586 Red. masses -- 2.0724 1.1011 1.2397 Frc consts -- 2.0116 1.0779 1.2216 IR Inten -- 0.0451 19.3909 8.7587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 3 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 4 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 5 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 6 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 7 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 8 1 -0.38 -0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 9 1 -0.07 -0.04 -0.04 0.07 -0.02 0.02 0.06 0.10 0.04 10 1 -0.09 0.10 0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 11 1 0.33 0.25 0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 12 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 13 1 -0.10 0.09 0.12 0.04 -0.02 -0.07 0.03 0.10 -0.04 14 1 -0.33 0.25 -0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 15 1 0.09 0.10 -0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 16 1 0.10 0.09 -0.12 -0.04 -0.02 0.07 0.03 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1637 1323.8308 1344.8284 Red. masses -- 1.8238 1.2996 1.7430 Frc consts -- 1.8389 1.3420 1.8572 IR Inten -- 11.6388 4.0134 25.1626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 2 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 3 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 4 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 5 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 6 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 7 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 8 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 9 1 0.05 -0.26 -0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 10 1 -0.28 0.04 -0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 11 1 -0.37 0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 12 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 13 1 -0.01 -0.21 -0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 14 1 -0.37 -0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 15 1 -0.28 -0.04 -0.35 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 16 1 -0.01 0.21 -0.05 0.00 -0.32 0.06 -0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.3325 1801.0403 2663.6735 Red. masses -- 2.0038 9.2579 1.0776 Frc consts -- 2.1655 17.6933 4.5048 IR Inten -- 1.0903 0.6449 1.3062 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 2 6 0.09 0.14 -0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 3 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 5 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 6 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 7 1 -0.45 0.24 0.03 0.10 0.23 0.00 0.01 0.01 0.00 8 1 -0.45 -0.24 0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 9 1 -0.03 0.07 0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 10 1 -0.31 0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 11 1 -0.18 -0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.37 12 1 -0.03 -0.07 0.01 -0.04 0.11 -0.07 0.16 -0.05 -0.38 13 1 -0.05 0.13 0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 14 1 -0.18 0.11 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.36 15 1 -0.31 -0.18 0.00 -0.03 -0.02 0.01 -0.14 0.23 0.06 16 1 -0.05 -0.13 0.05 -0.03 0.19 0.06 -0.29 -0.03 -0.18 34 35 36 A A A Frequencies -- 2665.5950 2678.0216 2686.5671 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5901 4.6341 IR Inten -- 26.4925 10.3574 77.7907 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.05 0.01 -0.01 0.04 0.01 -0.01 0.02 4 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 5 6 0.01 -0.01 -0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 6 6 0.01 0.01 0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 7 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 0.18 0.06 -0.44 0.12 0.04 -0.29 0.08 0.02 -0.17 10 1 -0.10 -0.17 0.04 0.18 0.30 -0.08 0.25 0.42 -0.11 11 1 -0.01 -0.01 0.23 -0.02 -0.03 0.39 0.02 0.03 -0.39 12 1 0.18 -0.06 -0.44 -0.12 0.04 0.29 0.08 -0.02 -0.17 13 1 -0.35 0.03 -0.22 -0.28 0.03 -0.17 -0.21 0.02 -0.13 14 1 -0.01 0.01 0.24 0.02 -0.03 -0.39 0.02 -0.03 -0.39 15 1 -0.10 0.17 0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 16 1 -0.35 -0.03 -0.21 0.28 0.03 0.17 -0.20 -0.02 -0.13 37 38 39 A A A Frequencies -- 2738.6544 2740.0918 2743.7332 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.4712 2.5180 25.3617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 5 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.02 6 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 7 1 0.04 0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 8 1 0.04 -0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 9 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 0.01 0.00 -0.04 10 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 -0.27 -0.44 0.15 11 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 0.46 12 1 -0.15 0.06 0.44 -0.15 0.06 0.44 -0.01 0.00 0.04 13 1 -0.41 0.05 -0.29 0.42 -0.05 0.30 0.00 0.00 0.00 14 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 15 1 -0.05 0.09 0.03 -0.02 0.03 0.01 0.27 -0.44 -0.15 16 1 -0.42 -0.05 -0.30 -0.41 -0.05 -0.29 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7606 2747.7317 2759.5222 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6928 4.8325 IR Inten -- 83.8161 25.3139 48.8904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 0.02 -0.02 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 7 1 0.36 0.57 -0.03 0.10 0.17 -0.01 0.37 0.59 -0.03 8 1 0.36 -0.57 -0.02 0.10 -0.16 -0.01 -0.37 0.59 0.03 9 1 0.00 0.00 0.00 0.04 0.01 -0.10 -0.02 -0.01 0.06 10 1 0.07 0.11 -0.04 -0.21 -0.35 0.12 -0.01 -0.02 0.01 11 1 -0.01 0.00 0.15 0.04 0.01 -0.51 0.00 0.00 0.02 12 1 0.00 0.00 0.00 0.04 -0.01 -0.10 0.02 -0.01 -0.06 13 1 0.04 0.00 0.03 0.05 0.00 0.04 -0.08 0.01 -0.05 14 1 -0.01 0.00 0.16 0.04 -0.01 -0.51 0.00 0.00 -0.02 15 1 0.07 -0.11 -0.04 -0.21 0.35 0.12 0.01 -0.02 -0.01 16 1 0.05 0.00 0.03 0.05 0.00 0.04 0.08 0.01 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07615 397.40382 709.19964 X 1.00000 0.00015 -0.00247 Y -0.00015 1.00000 -0.00001 Z 0.00247 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71118 4.54133 2.54476 Zero-point vibrational energy 356542.5 (Joules/Mol) 85.21571 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.85 350.56 494.05 675.45 690.77 (Kelvin) 967.16 1099.25 1159.92 1321.57 1336.91 1356.01 1382.29 1431.62 1478.92 1541.94 1595.47 1614.67 1663.43 1681.58 1704.26 1716.90 1763.98 1824.63 1826.88 1846.74 1854.59 1860.71 1882.15 1904.69 1934.91 1948.58 2591.29 3832.43 3835.19 3853.07 3865.37 3940.31 3942.38 3947.62 3950.53 3953.37 3970.33 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.628 Vibration 1 0.609 1.933 3.109 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724429D-49 -49.140004 -113.149040 Total V=0 0.210605D+14 13.323469 30.678420 Vib (Bot) 0.210722D-61 -61.676290 -142.014907 Vib (Bot) 1 0.171120D+01 0.233302 0.537198 Vib (Bot) 2 0.803419D+00 -0.095058 -0.218878 Vib (Bot) 3 0.539591D+00 -0.267935 -0.616943 Vib (Bot) 4 0.359454D+00 -0.444356 -1.023168 Vib (Bot) 5 0.348319D+00 -0.458022 -1.054635 Vib (V=0) 0.612607D+01 0.787182 1.812553 Vib (V=0) 1 0.228276D+01 0.358460 0.825384 Vib (V=0) 2 0.144630D+01 0.160258 0.369008 Vib (V=0) 3 0.123564D+01 0.091890 0.211585 Vib (V=0) 4 0.111580D+01 0.047586 0.109570 Vib (V=0) 5 0.110937D+01 0.045075 0.103788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117622D+06 5.070489 11.675233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011426 -0.000001429 0.000003377 2 6 0.000007921 -0.000010161 -0.000008734 3 6 0.000019089 0.000000664 0.000011367 4 6 -0.000013394 0.000014355 -0.000020786 5 6 0.000011612 0.000010438 0.000022648 6 6 -0.000007636 -0.000000919 -0.000013980 7 1 -0.000004404 -0.000006550 0.000000976 8 1 0.000003784 -0.000005270 0.000004527 9 1 -0.000000570 -0.000000330 -0.000006974 10 1 -0.000005241 -0.000000407 0.000005116 11 1 0.000004407 -0.000000998 -0.000003802 12 1 -0.000005192 -0.000001334 0.000008297 13 1 -0.000003069 0.000002381 -0.000006047 14 1 -0.000005032 -0.000001828 0.000003143 15 1 0.000005754 -0.000000820 -0.000003951 16 1 0.000003398 0.000002209 0.000004824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022648 RMS 0.000008228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019831 RMS 0.000004886 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25342 0.25396 Eigenvalues --- 0.25457 0.25486 0.25957 0.27120 0.27345 Eigenvalues --- 0.27976 0.32127 0.36328 0.36529 0.38196 Eigenvalues --- 0.43744 0.71692 Angle between quadratic step and forces= 81.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038433 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52652 -0.00002 0.00000 -0.00003 -0.00003 2.52649 R2 2.83620 -0.00001 0.00000 -0.00002 -0.00002 2.83618 R3 2.05701 -0.00001 0.00000 -0.00003 -0.00003 2.05698 R4 2.83622 -0.00002 0.00000 -0.00005 -0.00005 2.83618 R5 2.05699 -0.00001 0.00000 -0.00001 -0.00001 2.05698 R6 2.90484 -0.00001 0.00000 -0.00003 -0.00003 2.90481 R7 2.09854 -0.00001 0.00000 -0.00003 -0.00003 2.09851 R8 2.09353 0.00001 0.00000 0.00005 0.00005 2.09358 R9 2.89994 0.00002 0.00000 0.00006 0.00006 2.90000 R10 2.08762 0.00000 0.00000 0.00003 0.00003 2.08765 R11 2.09205 0.00000 0.00000 -0.00003 -0.00003 2.09202 R12 2.90483 -0.00001 0.00000 -0.00002 -0.00002 2.90481 R13 2.09205 0.00000 0.00000 -0.00003 -0.00003 2.09202 R14 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R15 2.09855 -0.00001 0.00000 -0.00004 -0.00004 2.09851 R16 2.09356 0.00001 0.00000 0.00002 0.00002 2.09358 A1 2.15388 0.00000 0.00000 -0.00004 -0.00004 2.15385 A2 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A3 2.00580 0.00000 0.00000 0.00003 0.00003 2.00583 A4 2.15379 0.00000 0.00000 0.00005 0.00005 2.15385 A5 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A6 2.00586 0.00000 0.00000 -0.00003 -0.00003 2.00583 A7 1.96362 0.00000 0.00000 0.00012 0.00012 1.96373 A8 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A9 1.92062 0.00000 0.00000 -0.00009 -0.00009 1.92053 A10 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A11 1.91465 0.00000 0.00000 -0.00005 -0.00005 1.91460 A12 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A13 1.93515 0.00000 0.00000 0.00006 0.00006 1.93521 A14 1.92156 0.00000 0.00000 -0.00009 -0.00009 1.92148 A15 1.91180 0.00000 0.00000 0.00003 0.00003 1.91183 A16 1.92469 0.00000 0.00000 -0.00005 -0.00005 1.92465 A17 1.91298 0.00000 0.00000 0.00003 0.00003 1.91302 A18 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A19 1.93525 -0.00001 0.00000 -0.00003 -0.00003 1.93521 A20 1.91297 0.00000 0.00000 0.00005 0.00005 1.91302 A21 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A22 1.91180 0.00000 0.00000 0.00003 0.00003 1.91183 A23 1.92153 0.00000 0.00000 -0.00005 -0.00005 1.92148 A24 1.85597 0.00000 0.00000 0.00002 0.00002 1.85599 A25 1.96380 0.00000 0.00000 -0.00007 -0.00007 1.96373 A26 1.89549 0.00000 0.00000 0.00004 0.00004 1.89553 A27 1.92054 0.00000 0.00000 -0.00001 -0.00001 1.92053 A28 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A29 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A30 1.84897 0.00000 0.00000 0.00004 0.00004 1.84901 D1 0.02574 0.00000 0.00000 -0.00004 -0.00004 0.02570 D2 -3.13283 0.00000 0.00000 -0.00014 -0.00014 -3.13297 D3 -3.13297 0.00000 0.00000 0.00000 0.00000 -3.13297 D4 -0.00836 0.00000 0.00000 -0.00011 -0.00011 -0.00846 D5 -0.27742 0.00000 0.00000 -0.00051 -0.00051 -0.27793 D6 1.84841 0.00000 0.00000 -0.00053 -0.00053 1.84788 D7 -2.41818 0.00000 0.00000 -0.00047 -0.00047 -2.41865 D8 2.88024 0.00000 0.00000 -0.00054 -0.00054 2.87970 D9 -1.27712 0.00000 0.00000 -0.00057 -0.00057 -1.27768 D10 0.73948 0.00000 0.00000 -0.00050 -0.00050 0.73898 D11 -0.27852 0.00000 0.00000 0.00060 0.00060 -0.27793 D12 1.84718 0.00000 0.00000 0.00070 0.00070 1.84788 D13 -2.41929 0.00000 0.00000 0.00065 0.00065 -2.41865 D14 2.87901 0.00000 0.00000 0.00069 0.00069 2.87970 D15 -1.27848 0.00000 0.00000 0.00079 0.00079 -1.27768 D16 0.73824 0.00000 0.00000 0.00074 0.00074 0.73898 D17 0.77228 0.00000 0.00000 -0.00060 -0.00060 0.77168 D18 2.90699 0.00000 0.00000 -0.00068 -0.00068 2.90632 D19 -1.34116 0.00000 0.00000 -0.00071 -0.00071 -1.34187 D20 -1.34126 0.00000 0.00000 -0.00072 -0.00072 -1.34198 D21 0.79345 0.00000 0.00000 -0.00080 -0.00080 0.79266 D22 2.82848 0.00000 0.00000 -0.00083 -0.00083 2.82766 D23 2.91641 0.00000 0.00000 -0.00068 -0.00068 2.91573 D24 -1.23207 0.00000 0.00000 -0.00075 -0.00075 -1.23282 D25 0.80296 0.00000 0.00000 -0.00078 -0.00078 0.80218 D26 -1.03537 0.00000 0.00000 0.00010 0.00010 -1.03526 D27 1.07743 0.00000 0.00000 0.00016 0.00016 1.07759 D28 3.11493 0.00000 0.00000 0.00020 0.00020 3.11513 D29 3.11493 0.00000 0.00000 0.00020 0.00020 3.11513 D30 -1.05546 0.00000 0.00000 0.00026 0.00026 -1.05520 D31 0.98204 0.00001 0.00000 0.00030 0.00030 0.98234 D32 1.07738 0.00000 0.00000 0.00021 0.00021 1.07759 D33 -3.09301 0.00000 0.00000 0.00026 0.00026 -3.09275 D34 -1.05551 0.00000 0.00000 0.00031 0.00031 -1.05520 D35 0.77124 0.00000 0.00000 0.00044 0.00044 0.77168 D36 -1.34242 0.00000 0.00000 0.00044 0.00044 -1.34198 D37 2.91533 0.00000 0.00000 0.00040 0.00040 2.91573 D38 -1.34225 0.00000 0.00000 0.00038 0.00038 -1.34187 D39 2.82728 0.00000 0.00000 0.00038 0.00038 2.82766 D40 0.80185 0.00000 0.00000 0.00033 0.00033 0.80218 D41 2.90595 0.00000 0.00000 0.00036 0.00036 2.90631 D42 0.79229 0.00000 0.00000 0.00036 0.00036 0.79266 D43 -1.23314 0.00000 0.00000 0.00032 0.00032 -1.23282 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.163363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5009 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5009 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1105 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1078 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R14 R(5,15) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4084 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6613 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.9237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4032 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.6631 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.9272 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5069 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.6041 -DE/DX = 0.0 ! ! A9 A(2,3,13) 110.0437 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.8267 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.7014 -DE/DX = 0.0 ! ! A12 A(9,3,13) 105.9412 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8759 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.0974 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5382 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.2768 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.6059 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.3405 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8814 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.6048 -DE/DX = 0.0 ! ! A21 A(4,5,15) 110.2752 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5382 -DE/DX = 0.0 ! ! A23 A(6,5,15) 110.0953 -DE/DX = 0.0 ! ! A24 A(11,5,15) 106.3395 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5175 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.6036 -DE/DX = 0.0 ! ! A27 A(1,6,16) 110.0387 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.8274 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.6979 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.9382 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.475 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4979 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5058 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4788 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -15.895 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 105.906 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -138.5513 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 165.0256 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -73.1733 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 42.3693 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -15.9582 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 105.8354 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -138.6153 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 164.955 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -73.2514 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 42.2979 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 44.2484 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 166.5584 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -76.843 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -76.8484 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 45.4616 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 162.0602 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 167.0979 -DE/DX = 0.0 ! ! D24 D(13,3,4,10) -70.5922 -DE/DX = 0.0 ! ! D25 D(13,3,4,14) 46.0064 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -59.3223 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 61.7321 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) 178.4723 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 178.4723 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -60.4733 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) 56.2669 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 61.7293 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -177.2163 -DE/DX = 0.0 ! ! D34 D(14,4,5,15) -60.4761 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 44.1885 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -76.9151 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 167.0363 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -76.9051 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 161.9912 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) 45.9426 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) 166.4988 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) 45.3951 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) -70.6535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|ST3515|23-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.6658514834,1.2965335293,-0.0573793591|C,-0.66 64119948,1.2957004929,0.0547732786|C,-1.4875558909,0.0423551058,0.1410 348028|C,-0.7050964333,-1.2052369291,-0.2996147506|C,0.7079251999,-1.2 042141885,0.2989746348|C,1.4888178984,0.0442789093,-0.1418905722|H,1.2 342352691,2.2233910381,-0.109879849|H,-1.2360986022,2.2218248728,0.105 8471392|H,-1.8356552085,-0.0817552348,1.1882360658|H,-1.2475980935,-2. 1193949039,0.0010760534|H,0.6432968538,-1.2294841124,1.4038635991|H,1. 838164789,-0.0800927979,-1.1886520225|H,-2.4033381694,0.1453356895,-0. 4738372254|H,-0.6404539444,-1.2306295162,-1.4044982503|H,1.2516354697, 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OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:37:14 2018.