Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1952. 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. 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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 22-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 0.13353 -1.42102 0.00132 H 0.11663 -2.5097 0.0039 C 1.28354 -0.73097 0.00212 H 2.25369 -1.22304 0.00584 C 1.28352 0.73101 -0.00207 H 2.25364 1.22312 -0.00577 C 0.13347 1.42103 -0.00141 H 0.11653 2.5097 -0.00419 C -1.21788 0.77145 0.00465 H -1.78968 1.14047 -0.87305 H -1.77557 1.13026 0.89575 C -1.21786 -0.77149 -0.00462 H -1.77566 -1.13036 -0.89561 H -1.7895 -1.1405 0.87319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 estimate D2E/DX2 ! ! R2 R(1,3) 1.3412 estimate D2E/DX2 ! ! R3 R(1,12) 1.4994 estimate D2E/DX2 ! ! R4 R(3,4) 1.0878 estimate D2E/DX2 ! ! R5 R(3,5) 1.462 estimate D2E/DX2 ! ! R6 R(5,6) 1.0878 estimate D2E/DX2 ! ! R7 R(5,7) 1.3412 estimate D2E/DX2 ! ! R8 R(7,8) 1.0888 estimate D2E/DX2 ! ! R9 R(7,9) 1.4994 estimate D2E/DX2 ! ! R10 R(9,10) 1.1106 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1106 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8546 estimate D2E/DX2 ! ! A2 A(2,1,12) 114.7818 estimate D2E/DX2 ! ! A3 A(3,1,12) 123.3635 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.1397 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.9642 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.8962 estimate D2E/DX2 ! ! A7 A(3,5,6) 116.8962 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.9641 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.1397 estimate D2E/DX2 ! ! A10 A(5,7,8) 121.8547 estimate D2E/DX2 ! ! A11 A(5,7,9) 123.3635 estimate D2E/DX2 ! ! A12 A(8,7,9) 114.7818 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.474 estimate D2E/DX2 ! ! A14 A(7,9,11) 108.4088 estimate D2E/DX2 ! ! A15 A(7,9,12) 115.6697 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.5554 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1187 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1383 estimate D2E/DX2 ! ! A19 A(1,12,9) 115.6697 estimate D2E/DX2 ! ! A20 A(1,12,13) 108.4111 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.4716 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1403 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1166 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.5554 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0285 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9694 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -179.9605 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 0.0374 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 179.4641 estimate D2E/DX2 ! ! D6 D(2,1,12,13) -57.6209 estimate D2E/DX2 ! ! D7 D(2,1,12,14) 56.5326 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -0.5995 estimate D2E/DX2 ! ! D9 D(3,1,12,13) 122.3155 estimate D2E/DX2 ! ! D10 D(3,1,12,14) -123.531 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -179.726 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 0.2698 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 0.272 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -179.7322 estimate D2E/DX2 ! ! D15 D(3,5,7,8) 179.9817 estimate D2E/DX2 ! ! D16 D(3,5,7,9) 0.0499 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.0226 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -179.9544 estimate D2E/DX2 ! ! D19 D(5,7,9,10) -123.5475 estimate D2E/DX2 ! ! D20 D(5,7,9,11) 122.299 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -0.6115 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 56.5163 estimate D2E/DX2 ! ! D23 D(8,7,9,11) -57.6372 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 179.4524 estimate D2E/DX2 ! ! D25 D(7,9,12,1) 0.8393 estimate D2E/DX2 ! ! D26 D(7,9,12,13) -121.6898 estimate D2E/DX2 ! ! D27 D(7,9,12,14) 123.4297 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 123.4345 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.9053 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -113.9751 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -121.6851 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 115.7857 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.9053 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133526 -1.421022 0.001320 2 1 0 0.116626 -2.509695 0.003904 3 6 0 1.283544 -0.730965 0.002120 4 1 0 2.253687 -1.223036 0.005838 5 6 0 1.283518 0.731011 -0.002068 6 1 0 2.253644 1.223117 -0.005774 7 6 0 0.133472 1.421027 -0.001406 8 1 0 0.116530 2.509700 -0.004191 9 6 0 -1.217884 0.771447 0.004647 10 1 0 -1.789677 1.140471 -0.873048 11 1 0 -1.775569 1.130257 0.895751 12 6 0 -1.217855 -0.771492 -0.004621 13 1 0 -1.775662 -1.130358 -0.895614 14 1 0 -1.789500 -1.140503 0.873187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088807 0.000000 3 C 1.341164 2.127341 0.000000 4 H 2.129390 2.494499 1.087807 0.000000 5 C 2.440029 3.444394 1.461982 2.181648 0.000000 6 H 3.389162 4.301259 2.181649 2.446181 1.087808 7 C 2.842050 3.930762 2.440030 3.389164 1.341167 8 H 3.930763 5.019402 3.444397 4.301262 2.127346 9 C 2.575508 3.542148 2.917943 4.003719 2.501738 10 H 3.320313 4.210314 3.703090 4.765228 3.220371 11 H 3.309634 4.198219 3.690650 4.750246 3.213019 12 C 1.499385 2.191406 2.501736 3.500801 2.917943 13 H 2.129313 2.508477 3.213127 4.129995 3.690759 14 H 2.129993 2.502730 3.220261 4.135997 3.702982 6 7 8 9 10 6 H 0.000000 7 C 2.129394 0.000000 8 H 2.494505 1.088808 0.000000 9 C 3.500803 1.499384 2.191406 0.000000 10 H 4.136114 2.130017 2.502664 1.110619 0.000000 11 H 4.129882 2.129290 2.508545 1.110776 1.768885 12 C 4.003720 2.575507 3.542147 1.542967 2.176407 13 H 4.750365 3.309678 4.198220 2.176798 2.270984 14 H 4.765111 3.320267 4.210312 2.176387 2.872661 11 12 13 14 11 H 0.000000 12 C 2.176778 0.000000 13 H 2.884332 1.110766 0.000000 14 H 2.270915 1.110628 1.768884 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.133521 -1.421022 0.001320 2 1 0 0.116617 -2.509695 0.003904 3 6 0 1.283541 -0.730969 0.002120 4 1 0 2.253682 -1.223044 0.005838 5 6 0 1.283521 0.731007 -0.002068 6 1 0 2.253648 1.223109 -0.005774 7 6 0 0.133477 1.421027 -0.001406 8 1 0 0.116539 2.509700 -0.004191 9 6 0 -1.217881 0.771452 0.004647 10 1 0 -1.789673 1.140478 -0.873048 11 1 0 -1.775565 1.130264 0.895751 12 6 0 -1.217858 -0.771487 -0.004621 13 1 0 -1.775666 -1.130351 -0.895614 14 1 0 -1.789504 -1.140496 0.873187 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723539 4.9681912 2.5910477 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7432469684 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.72D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414651908 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18725 -10.18706 -10.18022 -10.18021 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82839 -0.73702 -0.73610 -0.61345 Alpha occ. eigenvalues -- -0.58555 -0.49855 -0.46648 -0.45189 -0.42137 Alpha occ. eigenvalues -- -0.40732 -0.38150 -0.36060 -0.32739 -0.31545 Alpha occ. eigenvalues -- -0.30254 -0.19968 Alpha virt. eigenvalues -- -0.01665 0.08818 0.10738 0.12554 0.12820 Alpha virt. eigenvalues -- 0.14602 0.16951 0.17173 0.19620 0.22987 Alpha virt. eigenvalues -- 0.23837 0.25384 0.27455 0.34759 0.45774 Alpha virt. eigenvalues -- 0.48646 0.52141 0.54061 0.54138 0.58369 Alpha virt. eigenvalues -- 0.59352 0.61490 0.63676 0.63739 0.64431 Alpha virt. eigenvalues -- 0.66770 0.68820 0.70376 0.70997 0.77013 Alpha virt. eigenvalues -- 0.83929 0.85195 0.85851 0.87690 0.87868 Alpha virt. eigenvalues -- 0.91415 0.91914 0.93696 0.94008 0.94542 Alpha virt. eigenvalues -- 0.97262 1.06361 1.12689 1.18853 1.20870 Alpha virt. eigenvalues -- 1.27121 1.33541 1.46666 1.48206 1.50705 Alpha virt. eigenvalues -- 1.51574 1.69783 1.71478 1.83465 1.84285 Alpha virt. eigenvalues -- 1.89270 1.89693 1.90818 1.99869 2.00996 Alpha virt. eigenvalues -- 2.02187 2.12388 2.16212 2.19610 2.21950 Alpha virt. eigenvalues -- 2.23205 2.33603 2.35571 2.43099 2.49053 Alpha virt. eigenvalues -- 2.55433 2.59664 2.64333 2.66757 2.69591 Alpha virt. eigenvalues -- 2.73219 2.98685 3.23270 4.08394 4.16665 Alpha virt. eigenvalues -- 4.17504 4.34745 4.40411 4.67648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899000 0.360680 0.676770 -0.050653 -0.030303 0.006531 2 H 0.360680 0.609817 -0.036466 -0.008047 0.005687 -0.000159 3 C 0.676770 -0.036466 4.828377 0.362341 0.418275 -0.049927 4 H -0.050653 -0.008047 0.362341 0.619383 -0.049927 -0.006465 5 C -0.030303 0.005687 0.418275 -0.049927 4.828380 0.362340 6 H 0.006531 -0.000159 -0.049927 -0.006465 0.362340 0.619383 7 C -0.030853 0.000072 -0.030303 0.006531 0.676768 -0.050652 8 H 0.000072 0.000009 0.005686 -0.000159 -0.036465 -0.008047 9 C -0.028213 0.004692 -0.032910 -0.000127 -0.022866 0.006551 10 H 0.001877 -0.000147 0.001435 0.000013 -0.001547 -0.000172 11 H 0.001788 -0.000147 0.001496 0.000013 -0.001784 -0.000173 12 C 0.372937 -0.056664 -0.022865 0.006551 -0.032910 -0.000127 13 H -0.034515 -0.000686 -0.001780 -0.000173 0.001495 0.000013 14 H -0.034225 -0.000862 -0.001551 -0.000172 0.001436 0.000013 7 8 9 10 11 12 1 C -0.030853 0.000072 -0.028213 0.001877 0.001788 0.372937 2 H 0.000072 0.000009 0.004692 -0.000147 -0.000147 -0.056664 3 C -0.030303 0.005686 -0.032910 0.001435 0.001496 -0.022865 4 H 0.006531 -0.000159 -0.000127 0.000013 0.000013 0.006551 5 C 0.676768 -0.036465 -0.022866 -0.001547 -0.001784 -0.032910 6 H -0.050652 -0.008047 0.006551 -0.000172 -0.000173 -0.000127 7 C 4.899002 0.360680 0.372937 -0.034221 -0.034519 -0.028213 8 H 0.360680 0.609817 -0.056664 -0.000863 -0.000685 0.004692 9 C 0.372937 -0.056664 5.056958 0.366176 0.366028 0.338859 10 H -0.034221 -0.000863 0.366176 0.601760 -0.039841 -0.032429 11 H -0.034519 -0.000685 0.366028 -0.039841 0.602053 -0.032520 12 C -0.028213 0.004692 0.338859 -0.032429 -0.032520 5.056959 13 H 0.001788 -0.000147 -0.032517 -0.013120 0.004893 0.366023 14 H 0.001877 -0.000147 -0.032431 0.004766 -0.013123 0.366181 13 14 1 C -0.034515 -0.034225 2 H -0.000686 -0.000862 3 C -0.001780 -0.001551 4 H -0.000173 -0.000172 5 C 0.001495 0.001436 6 H 0.000013 0.000013 7 C 0.001788 0.001877 8 H -0.000147 -0.000147 9 C -0.032517 -0.032431 10 H -0.013120 0.004766 11 H 0.004893 -0.013123 12 C 0.366023 0.366181 13 H 0.602049 -0.039841 14 H -0.039841 0.601763 Mulliken charges: 1 1 C -0.110894 2 H 0.122222 3 C -0.118578 4 H 0.120891 5 C -0.118579 6 H 0.120891 7 C -0.110895 8 H 0.122222 9 C -0.306473 10 H 0.146312 11 H 0.146521 12 C -0.306473 13 H 0.146518 14 H 0.146315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011328 3 C 0.002313 5 C 0.002312 7 C 0.011327 9 C -0.013640 12 C -0.013640 Electronic spatial extent (au): = 516.7373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5305 Y= 0.0000 Z= 0.0000 Tot= 0.5305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1419 YY= -34.7926 ZZ= -38.4763 XY= 0.0000 XZ= 0.0001 YZ= -0.0109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6616 YY= 1.0110 ZZ= -2.6727 XY= 0.0000 XZ= 0.0001 YZ= -0.0109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9039 YYY= 0.0000 ZZZ= 0.0003 XYY= -0.3513 XXY= 0.0001 XXZ= 0.0000 XZZ= -3.8357 YZZ= -0.0001 YYZ= -0.0010 XYZ= -0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5700 YYYY= -304.8980 ZZZZ= -53.5373 XXXY= 0.0001 XXXZ= 0.0013 YYYX= -0.0002 YYYZ= -0.1005 ZZZX= -0.0004 ZZZY= 0.0521 XXYY= -106.9553 XXZZ= -64.0702 YYZZ= -66.4492 XXYZ= -0.0951 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.177432469684D+02 E-N=-9.752851106454D+02 KE= 2.310806639070D+02 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 0.004546567 -0.005019361 0.000155258 2 1 0.003630233 -0.000223221 -0.000003673 3 6 -0.001253248 -0.002567228 0.000038273 4 1 -0.001840759 -0.003041099 -0.000019852 5 6 -0.001255715 0.002569049 -0.000038946 6 1 -0.001841350 0.003040908 0.000017651 7 6 0.004549068 0.005018897 -0.000157523 8 1 0.003630498 0.000222576 0.000008468 9 6 -0.010511968 0.005838239 0.000231258 10 1 0.002756645 0.000051991 0.006795938 11 1 0.002672672 0.000132531 -0.006767364 12 6 -0.010511738 -0.005838790 -0.000219896 13 1 0.002672823 -0.000132356 0.006761678 14 1 0.002756272 -0.000052137 -0.006801270 ------------------------------------------------------------------- Cartesian Forces: Max 0.010511968 RMS 0.003972021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011010538 RMS 0.002912336 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.01279 0.01468 0.01679 0.02034 Eigenvalues --- 0.02042 0.02381 0.03479 0.03528 0.05372 Eigenvalues --- 0.05660 0.09918 0.09927 0.10065 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21970 Eigenvalues --- 0.21994 0.22000 0.27834 0.31390 0.32190 Eigenvalues --- 0.32518 0.32519 0.32534 0.32535 0.34951 Eigenvalues --- 0.34951 0.35067 0.35067 0.35945 0.54233 Eigenvalues --- 0.55982 RFO step: Lambda=-2.49514576D-03 EMin= 4.45198020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02009856 RMS(Int)= 0.00019210 Iteration 2 RMS(Cart)= 0.00018525 RMS(Int)= 0.00003066 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00017 0.00000 0.00047 0.00047 2.05802 R2 2.53443 -0.00252 0.00000 -0.00438 -0.00438 2.53005 R3 2.83343 0.00674 0.00000 0.02058 0.02058 2.85401 R4 2.05566 -0.00027 0.00000 -0.00075 -0.00075 2.05490 R5 2.76275 0.00586 0.00000 0.01595 0.01595 2.77870 R6 2.05566 -0.00027 0.00000 -0.00075 -0.00075 2.05490 R7 2.53444 -0.00252 0.00000 -0.00439 -0.00438 2.53005 R8 2.05755 0.00017 0.00000 0.00047 0.00047 2.05802 R9 2.83343 0.00674 0.00000 0.02058 0.02058 2.85401 R10 2.09877 -0.00677 0.00000 -0.02066 -0.02066 2.07811 R11 2.09906 -0.00673 0.00000 -0.02053 -0.02053 2.07853 R12 2.91578 0.01101 0.00000 0.03852 0.03851 2.95430 R13 2.09904 -0.00672 0.00000 -0.02052 -0.02052 2.07853 R14 2.09878 -0.00678 0.00000 -0.02067 -0.02067 2.07811 A1 2.12676 -0.00319 0.00000 -0.01992 -0.01992 2.10684 A2 2.00332 0.00429 0.00000 0.02608 0.02608 2.02940 A3 2.15310 -0.00110 0.00000 -0.00616 -0.00617 2.14693 A4 2.13174 -0.00466 0.00000 -0.02646 -0.02646 2.10528 A5 2.11122 0.00203 0.00000 0.00807 0.00808 2.11930 A6 2.04022 0.00263 0.00000 0.01839 0.01838 2.05860 A7 2.04022 0.00263 0.00000 0.01839 0.01838 2.05861 A8 2.11122 0.00203 0.00000 0.00807 0.00808 2.11930 A9 2.13174 -0.00466 0.00000 -0.02646 -0.02646 2.10528 A10 2.12677 -0.00319 0.00000 -0.01992 -0.01992 2.10684 A11 2.15310 -0.00110 0.00000 -0.00616 -0.00617 2.14693 A12 2.00332 0.00429 0.00000 0.02608 0.02609 2.02941 A13 1.89323 -0.00056 0.00000 -0.00541 -0.00545 1.88778 A14 1.89209 -0.00054 0.00000 -0.00512 -0.00516 1.88693 A15 2.01882 -0.00093 0.00000 -0.00194 -0.00194 2.01687 A16 1.84229 -0.00173 0.00000 -0.02260 -0.02274 1.81955 A17 1.90448 0.00181 0.00000 0.01614 0.01614 1.92062 A18 1.90482 0.00182 0.00000 0.01652 0.01651 1.92133 A19 2.01882 -0.00093 0.00000 -0.00194 -0.00195 2.01687 A20 1.89213 -0.00054 0.00000 -0.00514 -0.00517 1.88696 A21 1.89319 -0.00056 0.00000 -0.00539 -0.00543 1.88776 A22 1.90486 0.00182 0.00000 0.01651 0.01649 1.92135 A23 1.90444 0.00181 0.00000 0.01615 0.01615 1.92060 A24 1.84229 -0.00173 0.00000 -0.02260 -0.02274 1.81955 D1 -0.00050 0.00000 0.00000 -0.00035 -0.00034 -0.00084 D2 3.14106 -0.00002 0.00000 -0.00152 -0.00150 3.13956 D3 -3.14090 0.00003 0.00000 0.00145 0.00143 -3.13947 D4 0.00065 0.00001 0.00000 0.00027 0.00028 0.00093 D5 3.13224 -0.00001 0.00000 -0.00139 -0.00137 3.13087 D6 -1.00567 0.00130 0.00000 0.01491 0.01488 -0.99080 D7 0.98668 -0.00129 0.00000 -0.01703 -0.01697 0.96971 D8 -0.01046 -0.00004 0.00000 -0.00310 -0.00310 -0.01356 D9 2.13481 0.00127 0.00000 0.01320 0.01315 2.14796 D10 -2.15602 -0.00132 0.00000 -0.01874 -0.01870 -2.17472 D11 -3.13681 0.00001 0.00000 0.00027 0.00027 -3.13654 D12 0.00471 0.00003 0.00000 0.00141 0.00143 0.00614 D13 0.00475 -0.00002 0.00000 -0.00084 -0.00085 0.00389 D14 -3.13692 0.00001 0.00000 0.00030 0.00031 -3.13661 D15 3.14127 -0.00002 0.00000 -0.00162 -0.00159 3.13968 D16 0.00087 0.00000 0.00000 0.00018 0.00018 0.00105 D17 -0.00040 0.00000 0.00000 -0.00041 -0.00040 -0.00080 D18 -3.14080 0.00003 0.00000 0.00138 0.00137 -3.13943 D19 -2.15631 -0.00132 0.00000 -0.01861 -0.01857 -2.17488 D20 2.13452 0.00127 0.00000 0.01333 0.01328 2.14780 D21 -0.01067 -0.00004 0.00000 -0.00300 -0.00300 -0.01367 D22 0.98640 -0.00129 0.00000 -0.01690 -0.01684 0.96955 D23 -1.00596 0.00130 0.00000 0.01504 0.01501 -0.99095 D24 3.13203 -0.00001 0.00000 -0.00129 -0.00128 3.13076 D25 0.01465 0.00005 0.00000 0.00426 0.00427 0.01892 D26 -2.12389 -0.00001 0.00000 -0.00061 -0.00060 -2.12449 D27 2.15426 0.00007 0.00000 0.00854 0.00853 2.16279 D28 2.15434 0.00007 0.00000 0.00850 0.00850 2.16283 D29 0.01580 0.00001 0.00000 0.00363 0.00363 0.01943 D30 -1.98924 0.00009 0.00000 0.01278 0.01276 -1.97648 D31 -2.12381 -0.00001 0.00000 -0.00065 -0.00063 -2.12444 D32 2.02084 -0.00007 0.00000 -0.00553 -0.00550 2.01534 D33 0.01580 0.00001 0.00000 0.00363 0.00363 0.01943 Item Value Threshold Converged? Maximum Force 0.011011 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.062431 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-1.263393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136067 -1.433303 0.002550 2 1 0 0.149661 -2.522273 0.005312 3 6 0 1.278493 -0.735181 0.003125 4 1 0 2.239076 -1.244810 0.007145 5 6 0 1.278466 0.735229 -0.003113 6 1 0 2.239030 1.244893 -0.007157 7 6 0 0.136014 1.433308 -0.002596 8 1 0 0.149567 2.522277 -0.005466 9 6 0 -1.226402 0.781630 0.005645 10 1 0 -1.794816 1.164713 -0.854277 11 1 0 -1.777825 1.153030 0.881886 12 6 0 -1.226374 -0.781676 -0.005608 13 1 0 -1.777871 -1.153117 -0.881783 14 1 0 -1.794687 -1.164761 0.854381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089058 0.000000 3 C 1.338847 2.113756 0.000000 4 H 2.111444 2.448994 1.087409 0.000000 5 C 2.451048 3.447548 1.470423 2.200780 0.000000 6 H 3.405185 4.307802 2.200780 2.489744 1.087409 7 C 2.866615 3.955612 2.451048 3.405184 1.338847 8 H 3.955612 5.044562 3.447548 4.307802 2.113755 9 C 2.600435 3.579011 2.928348 4.014474 2.505314 10 H 3.348455 4.256025 3.713484 4.777043 3.217763 11 H 3.335466 4.241631 3.698465 4.759234 3.209158 12 C 1.510275 2.218844 2.505314 3.496284 2.928350 13 H 2.126902 2.525253 3.209221 4.115151 3.698528 14 H 2.127332 2.518778 3.217703 4.122555 3.713425 6 7 8 9 10 6 H 0.000000 7 C 2.111444 0.000000 8 H 2.448993 1.089058 0.000000 9 C 3.496284 1.510275 2.218844 0.000000 10 H 4.122615 2.127348 2.518747 1.099687 0.000000 11 H 4.115090 2.126886 2.525286 1.099911 1.736285 12 C 4.014476 2.600436 3.579012 1.563347 2.198135 13 H 4.759299 3.335495 4.241636 2.198839 2.318056 14 H 4.776981 3.348429 4.256021 2.198122 2.888938 11 12 13 14 11 H 0.000000 12 C 2.198826 0.000000 13 H 2.903247 1.099909 0.000000 14 H 2.318016 1.099689 1.736285 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138523 -1.433308 0.002032 2 1 0 0.152078 -2.522280 0.004400 3 6 0 1.280974 -0.735227 0.002869 4 1 0 2.241539 -1.244891 0.006713 5 6 0 1.280998 0.735185 -0.002838 6 1 0 2.241580 1.244817 -0.006689 7 6 0 0.138571 1.433304 -0.002078 8 1 0 0.152162 2.522274 -0.004554 9 6 0 -1.223869 0.781671 0.005916 10 1 0 -1.792261 1.165086 -0.853872 11 1 0 -1.775286 1.152774 0.882286 12 6 0 -1.223895 -0.781631 -0.005902 13 1 0 -1.775398 -1.152736 -0.882216 14 1 0 -1.792228 -1.165006 0.853944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9868590 4.9660730 2.5650026 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9987248532 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000002 0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415835089 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0102 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 -0.000607995 0.000247251 0.000036088 2 1 0.000574304 0.000277661 0.000034433 3 6 0.000893756 0.002159640 -0.000061169 4 1 -0.000135955 -0.000499076 0.000010152 5 6 0.000893816 -0.002159774 0.000059900 6 1 -0.000135898 0.000499033 -0.000010565 7 6 -0.000608153 -0.000247193 -0.000037031 8 1 0.000574251 -0.000277605 -0.000032055 9 6 -0.000807335 -0.000340079 0.000033705 10 1 -0.000003952 -0.000807762 -0.000198085 11 1 0.000087208 -0.000824280 0.000238606 12 6 -0.000807234 0.000340110 -0.000030802 13 1 0.000087765 0.000824677 -0.000239940 14 1 -0.000004579 0.000807398 0.000196764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159774 RMS 0.000646564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238864 RMS 0.000503582 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-1.26D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4804D-01 Trust test= 9.37D-01 RLast= 1.16D-01 DXMaxT set to 3.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01282 0.01448 0.01654 0.02015 Eigenvalues --- 0.02032 0.02363 0.03431 0.03488 0.05293 Eigenvalues --- 0.05670 0.09992 0.10118 0.10655 0.12559 Eigenvalues --- 0.14594 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22151 0.29363 0.30963 0.31403 Eigenvalues --- 0.32518 0.32525 0.32534 0.32579 0.34951 Eigenvalues --- 0.34961 0.35067 0.35071 0.37554 0.54291 Eigenvalues --- 0.56213 RFO step: Lambda=-8.29257176D-05 EMin= 4.43652277D-03 Quartic linear search produced a step of -0.04599. Iteration 1 RMS(Cart)= 0.00469400 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R2 2.53005 0.00051 0.00020 0.00046 0.00066 2.53072 R3 2.85401 0.00054 -0.00095 0.00328 0.00233 2.85634 R4 2.05490 0.00011 0.00003 0.00025 0.00028 2.05519 R5 2.77870 -0.00192 -0.00073 -0.00387 -0.00460 2.77409 R6 2.05490 0.00011 0.00003 0.00025 0.00028 2.05519 R7 2.53005 0.00051 0.00020 0.00046 0.00066 2.53072 R8 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R9 2.85401 0.00054 -0.00095 0.00328 0.00233 2.85634 R10 2.07811 -0.00012 0.00095 -0.00200 -0.00105 2.07706 R11 2.07853 -0.00013 0.00094 -0.00201 -0.00107 2.07746 R12 2.95430 -0.00224 -0.00177 -0.00432 -0.00609 2.94820 R13 2.07853 -0.00013 0.00094 -0.00201 -0.00106 2.07746 R14 2.07811 -0.00013 0.00095 -0.00200 -0.00105 2.07706 A1 2.10684 -0.00090 0.00092 -0.00656 -0.00564 2.10120 A2 2.02940 0.00029 -0.00120 0.00417 0.00297 2.03237 A3 2.14693 0.00061 0.00028 0.00239 0.00267 2.14961 A4 2.10528 -0.00033 0.00122 -0.00431 -0.00309 2.10219 A5 2.11930 -0.00037 -0.00037 -0.00111 -0.00148 2.11782 A6 2.05860 0.00071 -0.00085 0.00542 0.00457 2.06318 A7 2.05861 0.00071 -0.00085 0.00542 0.00457 2.06318 A8 2.11930 -0.00037 -0.00037 -0.00111 -0.00148 2.11782 A9 2.10528 -0.00033 0.00122 -0.00431 -0.00309 2.10219 A10 2.10684 -0.00090 0.00092 -0.00656 -0.00564 2.10120 A11 2.14693 0.00061 0.00028 0.00239 0.00267 2.14961 A12 2.02941 0.00029 -0.00120 0.00417 0.00297 2.03237 A13 1.88778 0.00049 0.00025 0.00342 0.00367 1.89145 A14 1.88693 0.00047 0.00024 0.00307 0.00330 1.89023 A15 2.01687 -0.00024 0.00009 -0.00132 -0.00124 2.01563 A16 1.81955 0.00037 0.00105 0.00332 0.00435 1.82389 A17 1.92062 -0.00051 -0.00074 -0.00401 -0.00476 1.91586 A18 1.92133 -0.00049 -0.00076 -0.00378 -0.00454 1.91679 A19 2.01687 -0.00024 0.00009 -0.00132 -0.00124 2.01563 A20 1.88696 0.00047 0.00024 0.00306 0.00329 1.89024 A21 1.88776 0.00049 0.00025 0.00343 0.00368 1.89144 A22 1.92135 -0.00049 -0.00076 -0.00379 -0.00455 1.91680 A23 1.92060 -0.00051 -0.00074 -0.00400 -0.00475 1.91585 A24 1.81955 0.00037 0.00105 0.00332 0.00435 1.82389 D1 -0.00084 0.00000 0.00002 -0.00023 -0.00021 -0.00105 D2 3.13956 0.00001 0.00007 -0.00040 -0.00033 3.13923 D3 -3.13947 0.00000 -0.00007 0.00081 0.00075 -3.13873 D4 0.00093 0.00001 -0.00001 0.00064 0.00063 0.00156 D5 3.13087 -0.00002 0.00006 -0.00321 -0.00315 3.12772 D6 -0.99080 -0.00046 -0.00068 -0.00673 -0.00742 -0.99822 D7 0.96971 0.00043 0.00078 0.00029 0.00107 0.97078 D8 -0.01356 -0.00003 0.00014 -0.00423 -0.00409 -0.01765 D9 2.14796 -0.00047 -0.00060 -0.00775 -0.00836 2.13960 D10 -2.17472 0.00043 0.00086 -0.00073 0.00013 -2.17459 D11 -3.13654 0.00000 -0.00001 0.00119 0.00118 -3.13536 D12 0.00614 0.00000 -0.00007 0.00141 0.00134 0.00748 D13 0.00389 0.00001 0.00004 0.00102 0.00106 0.00495 D14 -3.13661 0.00000 -0.00001 0.00124 0.00122 -3.13539 D15 3.13968 0.00001 0.00007 -0.00047 -0.00040 3.13928 D16 0.00105 0.00001 -0.00001 0.00058 0.00057 0.00161 D17 -0.00080 0.00000 0.00002 -0.00026 -0.00024 -0.00103 D18 -3.13943 0.00000 -0.00006 0.00079 0.00073 -3.13870 D19 -2.17488 0.00043 0.00085 -0.00064 0.00021 -2.17466 D20 2.14780 -0.00046 -0.00061 -0.00766 -0.00828 2.13952 D21 -0.01367 -0.00003 0.00014 -0.00417 -0.00403 -0.01771 D22 0.96955 0.00043 0.00077 0.00038 0.00116 0.97071 D23 -0.99095 -0.00046 -0.00069 -0.00664 -0.00734 -0.99829 D24 3.13076 -0.00002 0.00006 -0.00315 -0.00309 3.12767 D25 0.01892 0.00002 -0.00020 0.00563 0.00543 0.02435 D26 -2.12449 -0.00004 0.00003 0.00559 0.00561 -2.11887 D27 2.16279 0.00008 -0.00039 0.00601 0.00561 2.16840 D28 2.16283 0.00008 -0.00039 0.00598 0.00558 2.16842 D29 0.01943 0.00003 -0.00017 0.00594 0.00577 0.02520 D30 -1.97648 0.00015 -0.00059 0.00635 0.00576 -1.97072 D31 -2.12444 -0.00004 0.00003 0.00556 0.00559 -2.11885 D32 2.01534 -0.00009 0.00025 0.00552 0.00577 2.02111 D33 0.01943 0.00003 -0.00017 0.00594 0.00577 0.02520 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.015213 0.001800 NO RMS Displacement 0.004694 0.001200 NO Predicted change in Energy=-4.427189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136345 -1.430570 0.003835 2 1 0 0.154461 -2.519088 0.007868 3 6 0 1.280103 -0.733958 0.004159 4 1 0 2.238477 -1.248037 0.009439 5 6 0 1.280076 0.734005 -0.004179 6 1 0 2.238431 1.248119 -0.009489 7 6 0 0.136292 1.430575 -0.003859 8 1 0 0.154367 2.519093 -0.007942 9 6 0 -1.228005 0.780007 0.006981 10 1 0 -1.799583 1.159460 -0.851743 11 1 0 -1.777543 1.144990 0.886390 12 6 0 -1.227977 -0.780053 -0.006939 13 1 0 -1.777560 -1.145067 -0.886305 14 1 0 -1.799483 -1.159517 0.851829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088676 0.000000 3 C 1.339198 2.110396 0.000000 4 H 2.110050 2.441045 1.087560 0.000000 5 C 2.448177 3.442349 1.467987 2.201638 0.000000 6 H 3.405043 4.305239 2.201638 2.496228 1.087559 7 C 2.861155 3.949722 2.448177 3.405044 1.339198 8 H 3.949721 5.038205 3.442349 4.305239 2.110396 9 C 2.597713 3.577043 2.929626 4.016151 2.508528 10 H 3.344860 4.253109 3.715114 4.779499 3.222371 11 H 3.327969 4.234372 3.695670 4.756473 3.211083 12 C 1.511510 2.221620 2.508528 3.497940 2.929626 13 H 2.129999 2.533808 3.211113 4.116008 3.695700 14 H 2.130726 2.525589 3.222343 4.125843 3.715086 6 7 8 9 10 6 H 0.000000 7 C 2.110050 0.000000 8 H 2.441044 1.088676 0.000000 9 C 3.497939 1.511510 2.221620 0.000000 10 H 4.125871 2.130733 2.525574 1.099133 0.000000 11 H 4.115979 2.129992 2.533824 1.099347 1.738332 12 C 4.016151 2.597713 3.577043 1.560122 2.191378 13 H 4.756505 3.327983 4.234375 2.192232 2.304892 14 H 4.779470 3.344847 4.253105 2.191371 2.877466 11 12 13 14 11 H 0.000000 12 C 2.192225 0.000000 13 H 2.895999 1.099347 0.000000 14 H 2.304871 1.099134 1.738332 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138755 -1.430575 0.002656 2 1 0 0.156847 -2.519096 0.005791 3 6 0 1.282529 -0.733989 0.003571 4 1 0 2.240892 -1.248093 0.008440 5 6 0 1.282534 0.733981 -0.003557 6 1 0 2.240900 1.248078 -0.008428 7 6 0 0.138765 1.430575 -0.002678 8 1 0 0.156864 2.519095 -0.005862 9 6 0 -1.225547 0.780028 0.007607 10 1 0 -1.797104 1.160202 -0.850812 11 1 0 -1.775089 1.144297 0.887308 12 6 0 -1.225552 -0.780020 -0.007600 13 1 0 -1.775131 -1.144296 -0.887275 14 1 0 -1.797079 -1.160180 0.850846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047145 4.9547278 2.5668911 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0657220801 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 0.000001 -0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415882698 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0102 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 -0.000750859 -0.000106591 0.000040358 2 1 0.000090130 -0.000018173 0.000038766 3 6 0.000392025 0.000830380 -0.000049770 4 1 -0.000104920 -0.000181662 0.000013034 5 6 0.000392071 -0.000830400 0.000049118 6 1 -0.000104902 0.000181667 -0.000013239 7 6 -0.000750890 0.000106545 -0.000040397 8 1 0.000090122 0.000018207 -0.000037768 9 6 0.000243040 0.000273695 0.000018341 10 1 0.000018969 0.000033806 -0.000136078 11 1 0.000111583 0.000025951 0.000239921 12 6 0.000243064 -0.000273692 -0.000017439 13 1 0.000111858 -0.000025565 -0.000240413 14 1 0.000018709 -0.000034168 0.000135567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830400 RMS 0.000284662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410671 RMS 0.000127953 Search for a local minimum. Step number 3 out of a maximum of 81 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 1 2 3 DE= -4.76D-05 DEPred=-4.43D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 5.8533D-01 9.5398D-02 Trust test= 1.08D+00 RLast= 3.18D-02 DXMaxT set to 3.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00413 0.01282 0.01444 0.01649 0.02010 Eigenvalues --- 0.02034 0.02361 0.03447 0.03502 0.05319 Eigenvalues --- 0.05490 0.09957 0.10090 0.10875 0.12545 Eigenvalues --- 0.13267 0.16000 0.16000 0.16089 0.21930 Eigenvalues --- 0.22000 0.22323 0.29870 0.31399 0.32369 Eigenvalues --- 0.32518 0.32524 0.32534 0.34461 0.34951 Eigenvalues --- 0.35046 0.35067 0.35265 0.36518 0.54279 Eigenvalues --- 0.55813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.57983797D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08233 -0.08233 Iteration 1 RMS(Cart)= 0.00409447 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00002 -0.00006 0.00004 -0.00002 2.05728 R2 2.53072 0.00037 0.00005 0.00069 0.00074 2.53146 R3 2.85634 -0.00039 0.00019 -0.00108 -0.00089 2.85545 R4 2.05519 -0.00001 0.00002 -0.00002 0.00001 2.05520 R5 2.77409 -0.00041 -0.00038 -0.00128 -0.00165 2.77244 R6 2.05519 -0.00001 0.00002 -0.00002 0.00001 2.05520 R7 2.53072 0.00037 0.00005 0.00069 0.00074 2.53146 R8 2.05730 0.00002 -0.00006 0.00004 -0.00002 2.05728 R9 2.85634 -0.00039 0.00019 -0.00108 -0.00089 2.85545 R10 2.07706 0.00011 -0.00009 0.00020 0.00012 2.07718 R11 2.07746 0.00014 -0.00009 0.00033 0.00024 2.07770 R12 2.94820 0.00022 -0.00050 0.00094 0.00044 2.94864 R13 2.07746 0.00014 -0.00009 0.00033 0.00024 2.07770 R14 2.07706 0.00011 -0.00009 0.00020 0.00012 2.07718 A1 2.10120 -0.00009 -0.00046 -0.00092 -0.00139 2.09982 A2 2.03237 0.00010 0.00024 0.00086 0.00111 2.03348 A3 2.14961 -0.00001 0.00022 0.00006 0.00027 2.14988 A4 2.10219 -0.00021 -0.00025 -0.00171 -0.00196 2.10022 A5 2.11782 0.00000 -0.00012 0.00001 -0.00012 2.11770 A6 2.06318 0.00022 0.00038 0.00170 0.00208 2.06526 A7 2.06318 0.00022 0.00038 0.00170 0.00208 2.06526 A8 2.11782 0.00000 -0.00012 0.00001 -0.00012 2.11770 A9 2.10219 -0.00021 -0.00025 -0.00171 -0.00196 2.10022 A10 2.10120 -0.00009 -0.00046 -0.00092 -0.00139 2.09982 A11 2.14961 -0.00001 0.00022 0.00006 0.00027 2.14988 A12 2.03237 0.00010 0.00024 0.00086 0.00111 2.03348 A13 1.89145 -0.00005 0.00030 -0.00051 -0.00021 1.89124 A14 1.89023 -0.00006 0.00027 -0.00100 -0.00072 1.88951 A15 2.01563 0.00001 -0.00010 -0.00015 -0.00027 2.01537 A16 1.82389 0.00008 0.00036 0.00164 0.00199 1.82589 A17 1.91586 0.00000 -0.00039 -0.00007 -0.00046 1.91539 A18 1.91679 0.00002 -0.00037 0.00027 -0.00010 1.91669 A19 2.01563 0.00001 -0.00010 -0.00015 -0.00027 2.01537 A20 1.89024 -0.00006 0.00027 -0.00100 -0.00073 1.88951 A21 1.89144 -0.00005 0.00030 -0.00051 -0.00020 1.89124 A22 1.91680 0.00002 -0.00037 0.00027 -0.00011 1.91670 A23 1.91585 0.00000 -0.00039 -0.00007 -0.00046 1.91539 A24 1.82389 0.00008 0.00036 0.00164 0.00199 1.82589 D1 -0.00105 0.00000 -0.00002 -0.00033 -0.00034 -0.00140 D2 3.13923 0.00000 -0.00003 -0.00084 -0.00087 3.13836 D3 -3.13873 0.00000 0.00006 0.00110 0.00116 -3.13756 D4 0.00156 0.00001 0.00005 0.00059 0.00064 0.00219 D5 3.12772 -0.00003 -0.00026 -0.00488 -0.00514 3.12258 D6 -0.99822 -0.00004 -0.00061 -0.00543 -0.00604 -1.00426 D7 0.97078 0.00000 0.00009 -0.00427 -0.00418 0.96660 D8 -0.01765 -0.00003 -0.00034 -0.00626 -0.00660 -0.02425 D9 2.13960 -0.00004 -0.00069 -0.00681 -0.00750 2.13209 D10 -2.17459 0.00000 0.00001 -0.00566 -0.00564 -2.18023 D11 -3.13536 0.00001 0.00010 0.00211 0.00220 -3.13315 D12 0.00748 0.00001 0.00011 0.00264 0.00275 0.01023 D13 0.00495 0.00001 0.00009 0.00160 0.00168 0.00664 D14 -3.13539 0.00001 0.00010 0.00213 0.00223 -3.13316 D15 3.13928 0.00000 -0.00003 -0.00088 -0.00091 3.13837 D16 0.00161 0.00001 0.00005 0.00055 0.00060 0.00221 D17 -0.00103 0.00000 -0.00002 -0.00034 -0.00036 -0.00139 D18 -3.13870 0.00000 0.00006 0.00109 0.00115 -3.13756 D19 -2.17466 0.00000 0.00002 -0.00561 -0.00559 -2.18025 D20 2.13952 -0.00004 -0.00068 -0.00676 -0.00745 2.13207 D21 -0.01771 -0.00003 -0.00033 -0.00623 -0.00656 -0.02426 D22 0.97071 0.00000 0.00010 -0.00423 -0.00413 0.96658 D23 -0.99829 -0.00004 -0.00060 -0.00539 -0.00599 -1.00428 D24 3.12767 -0.00003 -0.00025 -0.00485 -0.00510 3.12257 D25 0.02435 0.00004 0.00045 0.00860 0.00904 0.03339 D26 -2.11887 0.00009 0.00046 0.00983 0.01029 -2.10858 D27 2.16840 -0.00002 0.00046 0.00775 0.00821 2.17661 D28 2.16842 -0.00002 0.00046 0.00774 0.00820 2.17662 D29 0.02520 0.00003 0.00047 0.00897 0.00945 0.03464 D30 -1.97072 -0.00008 0.00047 0.00690 0.00737 -1.96335 D31 -2.11885 0.00009 0.00046 0.00982 0.01028 -2.10858 D32 2.02111 0.00015 0.00048 0.01105 0.01153 2.03264 D33 0.02520 0.00003 0.00047 0.00897 0.00945 0.03464 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.012432 0.001800 NO RMS Displacement 0.004095 0.001200 NO Predicted change in Energy=-5.133550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135797 -1.430200 0.005899 2 1 0 0.155298 -2.518676 0.011907 3 6 0 1.279966 -0.733508 0.006010 4 1 0 2.237268 -1.249561 0.013412 5 6 0 1.279939 0.733555 -0.006050 6 1 0 2.237222 1.249643 -0.013487 7 6 0 0.135743 1.430204 -0.005909 8 1 0 0.155204 2.518681 -0.011931 9 6 0 -1.228211 0.780100 0.009226 10 1 0 -1.803080 1.161539 -0.846496 11 1 0 -1.772783 1.142457 0.892957 12 6 0 -1.228183 -0.780146 -0.009180 13 1 0 -1.772782 -1.142527 -0.892884 14 1 0 -1.802998 -1.161603 0.846570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088667 0.000000 3 C 1.339591 2.109914 0.000000 4 H 2.109235 2.438290 1.087563 0.000000 5 C 2.447660 3.441242 1.467113 2.202183 0.000000 6 H 3.405572 4.305262 2.202183 2.499349 1.087563 7 C 2.860429 3.948969 2.447660 3.405573 1.339591 8 H 3.948969 5.037414 3.441242 4.305263 2.109914 9 C 2.597298 3.577154 2.929501 4.016104 2.508628 10 H 3.347078 4.256299 3.717948 4.783018 3.224054 11 H 3.323870 4.230561 3.691233 4.751407 3.208508 12 C 1.511038 2.221925 2.508628 3.497172 2.929501 13 H 2.129140 2.535729 3.208516 4.112582 3.691241 14 H 2.130210 2.524526 3.224046 4.126214 3.717940 6 7 8 9 10 6 H 0.000000 7 C 2.109235 0.000000 8 H 2.438290 1.088667 0.000000 9 C 3.497172 1.511038 2.221925 0.000000 10 H 4.126221 2.130212 2.524522 1.099195 0.000000 11 H 4.112574 2.129139 2.535734 1.099473 1.739822 12 C 4.016104 2.597298 3.577154 1.560355 2.191288 13 H 4.751415 3.323875 4.230562 2.192454 2.304732 14 H 4.783009 3.347074 4.256297 2.191286 2.874624 11 12 13 14 11 H 0.000000 12 C 2.192452 0.000000 13 H 2.900066 1.099473 0.000000 14 H 2.304725 1.099195 1.739822 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138414 -1.430210 0.003664 2 1 0 0.157894 -2.518694 0.007970 3 6 0 1.282596 -0.733541 0.004885 4 1 0 2.239889 -1.249623 0.011497 5 6 0 1.282597 0.733539 -0.004880 6 1 0 2.239890 1.249621 -0.011494 7 6 0 0.138415 1.430210 -0.003670 8 1 0 0.157896 2.518694 -0.007990 9 6 0 -1.225552 0.780108 0.010424 10 1 0 -1.800399 1.162896 -0.844711 11 1 0 -1.770133 1.141093 0.894711 12 6 0 -1.225553 -0.780107 -0.010422 13 1 0 -1.770144 -1.141095 -0.894702 14 1 0 -1.800390 -1.162891 0.844720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061265 4.9552301 2.5675945 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0831874865 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 0.000001 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415891123 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0102 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 -0.000138124 -0.000002311 0.000061021 2 1 -0.000031512 -0.000025850 0.000052259 3 6 0.000065260 0.000094190 -0.000068194 4 1 -0.000012229 -0.000005225 0.000019587 5 6 0.000065275 -0.000094168 0.000067990 6 1 -0.000012237 0.000005233 -0.000019630 7 6 -0.000138110 0.000002265 -0.000061021 8 1 -0.000031511 0.000025853 -0.000051981 9 6 0.000182786 0.000138948 0.000017746 10 1 -0.000089481 0.000052184 0.000063012 11 1 0.000023288 0.000045495 0.000091056 12 6 0.000182778 -0.000138947 -0.000017521 13 1 0.000023370 -0.000045343 -0.000091183 14 1 -0.000089554 -0.000052325 -0.000063141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182786 RMS 0.000076895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195838 RMS 0.000045167 Search for a local minimum. Step number 4 out of a maximum of 81 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 1 2 3 4 DE= -8.43D-06 DEPred=-5.13D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 5.8533D-01 1.0725D-01 Trust test= 1.64D+00 RLast= 3.57D-02 DXMaxT set to 3.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00086 0.01282 0.01439 0.01648 0.02007 Eigenvalues --- 0.02034 0.02360 0.03444 0.03507 0.05322 Eigenvalues --- 0.06654 0.09951 0.10073 0.11168 0.12540 Eigenvalues --- 0.16000 0.16000 0.16030 0.17945 0.21932 Eigenvalues --- 0.22000 0.22318 0.30037 0.31398 0.32358 Eigenvalues --- 0.32480 0.32519 0.32534 0.34238 0.34951 Eigenvalues --- 0.35021 0.35067 0.35131 0.40444 0.54278 Eigenvalues --- 0.58368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.34359685D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45083 -1.26570 -0.18513 Iteration 1 RMS(Cart)= 0.02122861 RMS(Int)= 0.00023942 Iteration 2 RMS(Cart)= 0.00028195 RMS(Int)= 0.00006917 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 0.00003 -0.00016 0.00008 -0.00007 2.05721 R2 2.53146 0.00008 0.00120 0.00113 0.00236 2.53382 R3 2.85545 -0.00012 -0.00086 -0.00140 -0.00229 2.85316 R4 2.05520 -0.00001 0.00006 -0.00002 0.00004 2.05523 R5 2.77244 -0.00002 -0.00325 -0.00204 -0.00522 2.76722 R6 2.05520 -0.00001 0.00006 -0.00002 0.00004 2.05523 R7 2.53146 0.00008 0.00120 0.00113 0.00236 2.53382 R8 2.05728 0.00003 -0.00016 0.00008 -0.00007 2.05721 R9 2.85545 -0.00012 -0.00086 -0.00140 -0.00229 2.85316 R10 2.07718 0.00002 -0.00002 -0.00004 -0.00007 2.07711 R11 2.07770 0.00008 0.00015 0.00049 0.00064 2.07834 R12 2.94864 0.00020 -0.00049 0.00169 0.00113 2.94978 R13 2.07770 0.00008 0.00015 0.00049 0.00064 2.07835 R14 2.07718 0.00002 -0.00003 -0.00004 -0.00007 2.07711 A1 2.09982 0.00004 -0.00305 -0.00153 -0.00451 2.09531 A2 2.03348 -0.00002 0.00216 0.00134 0.00357 2.03705 A3 2.14988 -0.00002 0.00089 0.00016 0.00088 2.15075 A4 2.10022 -0.00002 -0.00342 -0.00275 -0.00614 2.09408 A5 2.11770 0.00001 -0.00045 -0.00007 -0.00058 2.11712 A6 2.06526 0.00001 0.00387 0.00282 0.00672 2.07198 A7 2.06526 0.00001 0.00387 0.00282 0.00672 2.07198 A8 2.11770 0.00001 -0.00045 -0.00007 -0.00058 2.11712 A9 2.10022 -0.00002 -0.00342 -0.00275 -0.00614 2.09408 A10 2.09982 0.00004 -0.00305 -0.00153 -0.00451 2.09531 A11 2.14988 -0.00002 0.00089 0.00016 0.00088 2.15075 A12 2.03348 -0.00002 0.00216 0.00134 0.00357 2.03705 A13 1.89124 -0.00001 0.00037 0.00054 0.00101 1.89224 A14 1.88951 -0.00002 -0.00044 -0.00125 -0.00161 1.88790 A15 2.01537 0.00000 -0.00061 -0.00057 -0.00147 2.01390 A16 1.82589 -0.00002 0.00370 0.00151 0.00516 1.83105 A17 1.91539 0.00001 -0.00155 -0.00067 -0.00215 1.91325 A18 1.91669 0.00003 -0.00098 0.00065 -0.00025 1.91644 A19 2.01537 0.00000 -0.00061 -0.00057 -0.00147 2.01390 A20 1.88951 -0.00002 -0.00045 -0.00126 -0.00163 1.88788 A21 1.89124 -0.00001 0.00039 0.00055 0.00103 1.89227 A22 1.91670 0.00003 -0.00099 0.00063 -0.00028 1.91642 A23 1.91539 0.00001 -0.00154 -0.00066 -0.00212 1.91327 A24 1.82589 -0.00002 0.00370 0.00151 0.00516 1.83105 D1 -0.00140 0.00000 -0.00054 -0.00135 -0.00188 -0.00327 D2 3.13836 0.00000 -0.00133 -0.00324 -0.00455 3.13381 D3 -3.13756 0.00000 0.00183 0.00416 0.00598 -3.13158 D4 0.00219 0.00001 0.00104 0.00227 0.00331 0.00550 D5 3.12258 -0.00004 -0.00804 -0.01902 -0.02704 3.09554 D6 -1.00426 0.00000 -0.01014 -0.01958 -0.02974 -1.03400 D7 0.96660 -0.00005 -0.00587 -0.01818 -0.02402 0.94258 D8 -0.02425 -0.00004 -0.01033 -0.02434 -0.03468 -0.05893 D9 2.13209 -0.00001 -0.01243 -0.02490 -0.03737 2.09472 D10 -2.18023 -0.00005 -0.00817 -0.02350 -0.03165 -2.21189 D11 -3.13315 0.00002 0.00342 0.00832 0.01174 -3.12141 D12 0.01023 0.00001 0.00423 0.01022 0.01448 0.02471 D13 0.00664 0.00002 0.00264 0.00646 0.00909 0.01573 D14 -3.13316 0.00002 0.00346 0.00836 0.01183 -3.12134 D15 3.13837 0.00000 -0.00139 -0.00330 -0.00468 3.13370 D16 0.00221 0.00001 0.00097 0.00220 0.00317 0.00538 D17 -0.00139 0.00000 -0.00056 -0.00137 -0.00192 -0.00331 D18 -3.13756 0.00000 0.00180 0.00413 0.00593 -3.13163 D19 -2.18025 -0.00005 -0.00807 -0.02341 -0.03147 -2.21173 D20 2.13207 -0.00001 -0.01234 -0.02481 -0.03719 2.09488 D21 -0.02426 -0.00004 -0.01026 -0.02427 -0.03455 -0.05881 D22 0.96658 -0.00005 -0.00578 -0.01809 -0.02384 0.94273 D23 -1.00428 0.00000 -0.01005 -0.01949 -0.02956 -1.03384 D24 3.12257 -0.00004 -0.00797 -0.01896 -0.02692 3.09565 D25 0.03339 0.00006 0.01412 0.03344 0.04754 0.08093 D26 -2.10858 0.00005 0.01597 0.03503 0.05101 -2.05758 D27 2.17661 0.00005 0.01295 0.03323 0.04615 2.22276 D28 2.17662 0.00005 0.01293 0.03320 0.04610 2.22271 D29 0.03464 0.00004 0.01477 0.03479 0.04956 0.08420 D30 -1.96335 0.00005 0.01176 0.03299 0.04470 -1.91865 D31 -2.10858 0.00005 0.01594 0.03500 0.05095 -2.05762 D32 2.03264 0.00004 0.01779 0.03658 0.05442 2.08705 D33 0.03464 0.00004 0.01477 0.03479 0.04956 0.08420 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.060648 0.001800 NO RMS Displacement 0.021237 0.001200 NO Predicted change in Energy=-1.892368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134190 -1.428775 0.016690 2 1 0 0.158025 -2.517018 0.033126 3 6 0 1.279761 -0.731982 0.015741 4 1 0 2.233568 -1.254225 0.034487 5 6 0 1.279733 0.732027 -0.015847 6 1 0 2.233520 1.254306 -0.034643 7 6 0 0.134137 1.428779 -0.016650 8 1 0 0.157932 2.517026 -0.032983 9 6 0 -1.228749 0.780170 0.021070 10 1 0 -1.823103 1.171975 -0.816416 11 1 0 -1.749440 1.128535 0.925013 12 6 0 -1.228720 -0.780216 -0.021012 13 1 0 -1.749374 -1.128578 -0.924978 14 1 0 -1.823081 -1.172065 0.816448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 C 1.340841 2.108305 0.000000 4 H 2.106697 2.429512 1.087583 0.000000 5 C 2.445893 3.437575 1.464350 2.203981 0.000000 6 H 3.407160 4.305247 2.203981 2.509483 1.087583 7 C 2.857749 3.946184 2.445893 3.407160 1.340841 8 H 3.946184 5.034478 3.437575 4.305247 2.108305 9 C 2.595585 3.576974 2.929037 4.015792 2.509216 10 H 3.359905 4.272618 3.734341 4.802818 3.234510 11 H 3.303475 4.209982 3.669381 4.725985 3.196611 12 C 1.509826 2.223168 2.509214 3.495026 2.929035 13 H 2.127127 2.546350 3.196545 4.098803 3.669313 14 H 2.129888 2.519380 3.234569 4.132145 3.734399 6 7 8 9 10 6 H 0.000000 7 C 2.106697 0.000000 8 H 2.429512 1.088629 0.000000 9 C 3.495027 1.509826 2.223167 0.000000 10 H 4.132086 2.129874 2.519410 1.099159 0.000000 11 H 4.098868 2.127142 2.546316 1.099813 1.743528 12 C 4.015790 2.595585 3.576975 1.560954 2.190208 13 H 4.725915 3.303445 4.209976 2.193029 2.304293 14 H 4.802878 3.359932 4.272626 2.190223 2.856706 11 12 13 14 11 H 0.000000 12 C 2.193045 0.000000 13 H 2.918395 1.099814 0.000000 14 H 2.304337 1.099158 1.743527 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.137361 -1.428845 0.008911 2 1 0 0.161190 -2.517162 0.019420 3 6 0 1.282935 -0.732063 0.011791 4 1 0 2.236739 -1.254405 0.027720 5 6 0 1.282915 0.732096 -0.011822 6 1 0 2.236705 1.254465 -0.027745 7 6 0 0.137323 1.428849 -0.008863 8 1 0 0.161124 2.517168 -0.019267 9 6 0 -1.225568 0.780051 0.025284 10 1 0 -1.819894 1.176415 -0.810074 11 1 0 -1.746283 1.123490 0.931095 12 6 0 -1.225545 -0.780084 -0.025298 13 1 0 -1.746174 -1.123514 -0.931163 14 1 0 -1.819933 -1.176485 0.809998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0119187 4.9553396 2.5701233 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1384191938 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000872 0.000002 -0.000007 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415925949 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0102 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 0.001564028 0.000232631 0.000171255 2 1 -0.000414475 -0.000061302 0.000121374 3 6 -0.000996260 -0.002194197 -0.000139504 4 1 0.000274960 0.000552821 0.000044735 5 6 -0.000996256 0.002194414 0.000141002 6 1 0.000274888 -0.000552768 -0.000044320 7 6 0.001564197 -0.000233033 -0.000171081 8 1 -0.000414532 0.000061214 -0.000123547 9 6 0.000080153 -0.000406291 0.000017541 10 1 -0.000366156 0.000167749 0.000579280 11 1 -0.000142312 0.000166164 -0.000169320 12 6 0.000080232 0.000406449 -0.000019772 13 1 -0.000142939 -0.000166770 0.000170421 14 1 -0.000365528 -0.000167083 -0.000578064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194414 RMS 0.000678809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265233 RMS 0.000306670 Search for a local minimum. Step number 5 out of a maximum of 81 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 1 2 3 4 5 DE= -3.48D-05 DEPred=-1.89D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.8533D-01 5.5467D-01 Trust test= 1.84D+00 RLast= 1.85D-01 DXMaxT set to 5.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- -3.66434 0.00001 0.01283 0.01434 0.01644 Eigenvalues --- 0.01999 0.02036 0.02356 0.03463 0.03523 Eigenvalues --- 0.05332 0.06980 0.09926 0.10050 0.11174 Eigenvalues --- 0.12520 0.15964 0.15999 0.16000 0.21924 Eigenvalues --- 0.22000 0.22130 0.24445 0.29711 0.31393 Eigenvalues --- 0.32347 0.32476 0.32519 0.32534 0.34783 Eigenvalues --- 0.34951 0.35046 0.35067 0.35406 0.49365 Eigenvalues --- 0.54270 Eigenvalue 2 is 1.36D-05 Eigenvector: D32 D26 D31 D33 D29 1 -0.29560 -0.27635 -0.27606 -0.26799 -0.26799 D25 D27 D28 D30 D9 1 -0.25680 -0.24873 -0.24844 -0.24037 0.20285 Use linear search instead of GDIIS. RFO step: Lambda=-3.66434168D+00 EMin=-3.66433990D+00 I= 1 Eig= -3.66D+00 Dot1= -1.53D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.53D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.35D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.555) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05241554 RMS(Int)= 0.01134085 Iteration 2 RMS(Cart)= 0.01144767 RMS(Int)= 0.00026476 Iteration 3 RMS(Cart)= 0.00003670 RMS(Int)= 0.00026360 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 0.00005 0.00000 0.00567 0.00567 2.06288 R2 2.53382 -0.00081 0.00000 -0.19266 -0.19242 2.34140 R3 2.85316 0.00048 0.00000 0.13759 0.13739 2.99055 R4 2.05523 -0.00002 0.00000 -0.00335 -0.00335 2.05189 R5 2.76722 0.00127 0.00000 0.28770 0.28815 3.05537 R6 2.05523 -0.00002 0.00000 -0.00336 -0.00336 2.05187 R7 2.53382 -0.00081 0.00000 -0.19272 -0.19248 2.34134 R8 2.05721 0.00005 0.00000 0.00565 0.00565 2.06286 R9 2.85316 0.00048 0.00000 0.13756 0.13736 2.99052 R10 2.07711 -0.00018 0.00000 -0.04520 -0.04520 2.03191 R11 2.07834 -0.00002 0.00000 -0.02293 -0.02293 2.05541 R12 2.94978 0.00014 0.00000 -0.01830 -0.01874 2.93104 R13 2.07835 -0.00002 0.00000 -0.02303 -0.02303 2.05532 R14 2.07711 -0.00018 0.00000 -0.04511 -0.04511 2.03199 A1 2.09531 0.00050 0.00000 0.10624 0.10616 2.20146 A2 2.03705 -0.00035 0.00000 -0.07504 -0.07512 1.96193 A3 2.15075 -0.00014 0.00000 -0.03121 -0.03105 2.11971 A4 2.09408 0.00059 0.00000 0.14229 0.14191 2.23599 A5 2.11712 0.00009 0.00000 0.01811 0.01886 2.13598 A6 2.07198 -0.00068 0.00000 -0.16039 -0.16077 1.91121 A7 2.07198 -0.00068 0.00000 -0.16037 -0.16075 1.91123 A8 2.11712 0.00009 0.00000 0.01810 0.01885 2.13597 A9 2.09408 0.00059 0.00000 0.14228 0.14190 2.23598 A10 2.09531 0.00050 0.00000 0.10622 0.10614 2.20144 A11 2.15075 -0.00014 0.00000 -0.03116 -0.03100 2.11975 A12 2.03705 -0.00035 0.00000 -0.07507 -0.07515 1.96190 A13 1.89224 0.00002 0.00000 0.00743 0.00746 1.89970 A14 1.88790 0.00002 0.00000 0.00840 0.00830 1.89620 A15 2.01390 0.00005 0.00000 0.01240 0.01140 2.02530 A16 1.83105 -0.00028 0.00000 -0.06106 -0.06103 1.77002 A17 1.91325 0.00005 0.00000 0.00934 0.00938 1.92263 A18 1.91644 0.00010 0.00000 0.01599 0.01598 1.93242 A19 2.01390 0.00005 0.00000 0.01243 0.01143 2.02533 A20 1.88788 0.00002 0.00000 0.00850 0.00839 1.89628 A21 1.89227 0.00002 0.00000 0.00732 0.00735 1.89961 A22 1.91642 0.00010 0.00000 0.01601 0.01599 1.93241 A23 1.91327 0.00005 0.00000 0.00929 0.00934 1.92261 A24 1.83105 -0.00028 0.00000 -0.06105 -0.06101 1.77004 D1 -0.00327 0.00000 0.00000 -0.00077 -0.00098 -0.00425 D2 3.13381 0.00001 0.00000 0.00049 0.00042 3.13423 D3 -3.13158 0.00001 0.00000 0.00096 0.00073 -3.13085 D4 0.00550 0.00002 0.00000 0.00221 0.00213 0.00763 D5 3.09554 -0.00010 0.00000 -0.01379 -0.01393 3.08161 D6 -1.03400 0.00009 0.00000 0.02267 0.02256 -1.01144 D7 0.94258 -0.00022 0.00000 -0.04061 -0.04069 0.90189 D8 -0.05893 -0.00010 0.00000 -0.01418 -0.01415 -0.07308 D9 2.09472 0.00009 0.00000 0.02227 0.02234 2.11706 D10 -2.21189 -0.00022 0.00000 -0.04101 -0.04091 -2.25280 D11 -3.12141 0.00004 0.00000 0.00621 0.00602 -3.11539 D12 0.02471 0.00003 0.00000 0.00414 0.00409 0.02880 D13 0.01573 0.00006 0.00000 0.00821 0.00788 0.02360 D14 -3.12134 0.00004 0.00000 0.00613 0.00595 -3.11539 D15 3.13370 0.00001 0.00000 0.00068 0.00062 3.13431 D16 0.00538 0.00002 0.00000 0.00244 0.00236 0.00774 D17 -0.00331 0.00000 0.00000 -0.00064 -0.00085 -0.00416 D18 -3.13163 0.00001 0.00000 0.00112 0.00089 -3.13074 D19 -2.21173 -0.00022 0.00000 -0.04135 -0.04126 -2.25298 D20 2.09488 0.00009 0.00000 0.02194 0.02200 2.11689 D21 -0.05881 -0.00010 0.00000 -0.01440 -0.01437 -0.07318 D22 0.94273 -0.00022 0.00000 -0.04093 -0.04100 0.90173 D23 -1.03384 0.00009 0.00000 0.02237 0.02226 -1.01159 D24 3.09565 -0.00010 0.00000 -0.01397 -0.01411 3.08153 D25 0.08093 0.00015 0.00000 0.02037 0.02048 0.10142 D26 -2.05758 0.00000 0.00000 -0.01266 -0.01265 -2.07023 D27 2.22276 0.00025 0.00000 0.04649 0.04656 2.26932 D28 2.22271 0.00025 0.00000 0.04665 0.04672 2.26943 D29 0.08420 0.00010 0.00000 0.01363 0.01358 0.09779 D30 -1.91865 0.00036 0.00000 0.07278 0.07279 -1.84586 D31 -2.05762 0.00000 0.00000 -0.01249 -0.01249 -2.07011 D32 2.08705 -0.00015 0.00000 -0.04552 -0.04562 2.04143 D33 0.08420 0.00010 0.00000 0.01363 0.01358 0.09779 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.158745 0.001800 NO RMS Displacement 0.052460 0.001200 NO Predicted change in Energy=-6.610899D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194415 -1.471908 0.022039 2 1 0 0.123094 -2.561021 0.042001 3 6 0 1.240626 -0.808136 0.020388 4 1 0 2.264067 -1.170220 0.041639 5 6 0 1.240587 0.808182 -0.020407 6 1 0 2.263997 1.170336 -0.041599 7 6 0 0.194361 1.471877 -0.022113 8 1 0 0.122998 2.560978 -0.042152 9 6 0 -1.225652 0.775053 0.026346 10 1 0 -1.834869 1.172721 -0.765396 11 1 0 -1.757402 1.130170 0.906218 12 6 0 -1.225622 -0.775091 -0.026351 13 1 0 -1.757479 -1.130201 -0.906098 14 1 0 -1.834722 -1.172780 0.765530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091627 0.000000 3 C 1.239014 2.078930 0.000000 4 H 2.091616 2.553055 1.085812 0.000000 5 C 2.509002 3.550241 1.616832 2.228326 0.000000 6 H 3.356885 4.302729 2.228336 2.342036 1.085805 7 C 2.944116 4.034036 2.508971 3.356847 1.238985 8 H 4.034030 5.122690 3.550201 4.302678 2.078888 9 C 2.658090 3.598437 2.930708 3.995305 2.466905 10 H 3.425217 4.292591 3.741646 4.789776 3.185330 11 H 3.370782 4.231787 3.678300 4.712908 3.154401 12 C 1.582530 2.239029 2.466912 3.512646 2.930695 13 H 2.188171 2.546113 3.154479 4.131905 3.678339 14 H 2.181664 2.506741 3.185274 4.162223 3.741582 6 7 8 9 10 6 H 0.000000 7 C 2.091578 0.000000 8 H 2.552991 1.091621 0.000000 9 C 3.512623 1.582514 2.238991 0.000000 10 H 4.162281 2.181682 2.506707 1.075239 0.000000 11 H 4.131782 2.188136 2.546080 1.087677 1.673949 12 C 3.995292 2.658051 3.598386 1.551039 2.170562 13 H 4.712971 3.370745 4.231714 2.186843 2.308515 14 H 4.789692 3.425167 4.292548 2.170579 2.800913 11 12 13 14 11 H 0.000000 12 C 2.186891 0.000000 13 H 2.897200 1.087626 0.000000 14 H 2.308538 1.075284 1.673954 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472040 0.191949 0.012065 2 1 0 2.561255 0.120519 0.024638 3 6 0 0.808376 1.238227 0.014924 4 1 0 1.170700 2.261631 0.033725 5 6 0 -0.808181 1.238351 -0.014905 6 1 0 -1.170367 2.261797 -0.033634 7 6 0 -1.471977 0.192191 -0.012116 8 1 0 -2.561196 0.120938 -0.024768 9 6 0 -0.774983 -1.227892 0.031605 10 1 0 -1.178075 -1.837063 -0.757425 11 1 0 -1.124177 -1.759612 0.913863 12 6 0 0.774767 -1.228017 -0.031606 13 1 0 1.123848 -1.759903 -0.913745 14 1 0 1.177758 -1.837163 0.757555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0505916 4.7544152 2.5192353 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.4825920893 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 8.88D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707141 -0.000192 -0.000198 -0.707073 Ang= -89.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.375160617 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.145110261 -0.057612308 -0.001199554 2 1 0.005230188 0.001024782 0.000215735 3 6 0.118187124 0.126578157 -0.001253641 4 1 -0.001667022 -0.009068074 0.000289679 5 6 0.118230102 -0.126605111 0.001263023 6 1 -0.001662372 0.009066785 -0.000292864 7 6 -0.145158392 0.057643390 0.001188240 8 1 0.005230581 -0.001018525 -0.000213171 9 6 0.025149719 0.003829138 0.003899317 10 1 -0.003891760 0.004510684 -0.016094944 11 1 0.002104919 0.000387057 0.010570358 12 6 0.025142428 -0.003836049 -0.003844403 13 1 0.002090811 -0.000401143 -0.010597412 14 1 -0.003876066 -0.004498782 0.016069637 ------------------------------------------------------------------- Cartesian Forces: Max 0.145158392 RMS 0.051442427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132104192 RMS 0.024056831 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98099. Iteration 1 RMS(Cart)= 0.05153262 RMS(Int)= 0.01058523 Iteration 2 RMS(Cart)= 0.01426471 RMS(Int)= 0.00002472 Iteration 3 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06288 -0.00136 -0.00556 0.00000 -0.00556 2.05732 R2 2.34140 0.13205 0.18877 0.00000 0.18876 2.53016 R3 2.99055 -0.02374 -0.13478 0.00000 -0.13478 2.85577 R4 2.05189 0.00146 0.00328 0.00000 0.00328 2.05517 R5 3.05537 -0.05468 -0.28267 0.00000 -0.28268 2.77269 R6 2.05187 0.00146 0.00330 0.00000 0.00330 2.05517 R7 2.34134 0.13210 0.18882 0.00000 0.18882 2.53016 R8 2.06286 -0.00135 -0.00555 0.00000 -0.00555 2.05732 R9 2.99052 -0.02374 -0.13475 0.00000 -0.13474 2.85577 R10 2.03191 0.01572 0.04434 0.00000 0.04434 2.07625 R11 2.05541 0.00765 0.02250 0.00000 0.02250 2.07791 R12 2.93104 0.00247 0.01838 0.00000 0.01839 2.94943 R13 2.05532 0.00768 0.02259 0.00000 0.02259 2.07791 R14 2.03199 0.01569 0.04426 0.00000 0.04426 2.07625 A1 2.20146 -0.00723 -0.10414 0.00000 -0.10414 2.09733 A2 1.96193 0.00341 0.07370 0.00000 0.07370 2.03563 A3 2.11971 0.00383 0.03046 0.00000 0.03045 2.15016 A4 2.23599 -0.00260 -0.13921 0.00000 -0.13921 2.09679 A5 2.13598 -0.01348 -0.01850 0.00000 -0.01852 2.11746 A6 1.91121 0.01609 0.15771 0.00000 0.15772 2.06893 A7 1.91123 0.01608 0.15769 0.00000 0.15770 2.06893 A8 2.13597 -0.01349 -0.01849 0.00000 -0.01851 2.11746 A9 2.23598 -0.00260 -0.13920 0.00000 -0.13920 2.09678 A10 2.20144 -0.00723 -0.10412 0.00000 -0.10412 2.09733 A11 2.11975 0.00381 0.03041 0.00000 0.03041 2.15016 A12 1.96190 0.00342 0.07372 0.00000 0.07372 2.03563 A13 1.89970 -0.00500 -0.00732 0.00000 -0.00732 1.89239 A14 1.89620 -0.00461 -0.00814 0.00000 -0.00814 1.88806 A15 2.02530 0.00968 -0.01118 0.00000 -0.01116 2.01414 A16 1.77002 0.00529 0.05987 0.00000 0.05987 1.82989 A17 1.92263 -0.00276 -0.00921 0.00000 -0.00921 1.91343 A18 1.93242 -0.00332 -0.01568 0.00000 -0.01568 1.91674 A19 2.02533 0.00968 -0.01121 0.00000 -0.01119 2.01414 A20 1.89628 -0.00461 -0.00824 0.00000 -0.00823 1.88804 A21 1.89961 -0.00499 -0.00721 0.00000 -0.00721 1.89241 A22 1.93241 -0.00332 -0.01569 0.00000 -0.01569 1.91672 A23 1.92261 -0.00276 -0.00916 0.00000 -0.00916 1.91345 A24 1.77004 0.00529 0.05985 0.00000 0.05985 1.82989 D1 -0.00425 -0.00009 0.00096 0.00000 0.00096 -0.00329 D2 3.13423 -0.00003 -0.00041 0.00000 -0.00041 3.13382 D3 -3.13085 -0.00039 -0.00072 0.00000 -0.00071 -3.13156 D4 0.00763 -0.00033 -0.00209 0.00000 -0.00209 0.00554 D5 3.08161 -0.00001 0.01366 0.00000 0.01366 3.09528 D6 -1.01144 -0.00097 -0.02213 0.00000 -0.02213 -1.03357 D7 0.90189 0.00055 0.03992 0.00000 0.03992 0.94181 D8 -0.07308 0.00017 0.01388 0.00000 0.01388 -0.05920 D9 2.11706 -0.00079 -0.02191 0.00000 -0.02191 2.09515 D10 -2.25280 0.00073 0.04014 0.00000 0.04014 -2.21267 D11 -3.11539 -0.00022 -0.00591 0.00000 -0.00590 -3.12129 D12 0.02880 -0.00026 -0.00402 0.00000 -0.00401 0.02479 D13 0.02360 -0.00019 -0.00773 0.00000 -0.00772 0.01588 D14 -3.11539 -0.00022 -0.00584 0.00000 -0.00583 -3.12122 D15 3.13431 -0.00003 -0.00060 0.00000 -0.00060 3.13371 D16 0.00774 -0.00033 -0.00231 0.00000 -0.00231 0.00542 D17 -0.00416 -0.00009 0.00084 0.00000 0.00084 -0.00332 D18 -3.13074 -0.00040 -0.00087 0.00000 -0.00087 -3.13161 D19 -2.25298 0.00073 0.04048 0.00000 0.04047 -2.21251 D20 2.11689 -0.00079 -0.02158 0.00000 -0.02158 2.09530 D21 -0.07318 0.00017 0.01410 0.00000 0.01410 -0.05909 D22 0.90173 0.00055 0.04022 0.00000 0.04022 0.94195 D23 -1.01159 -0.00097 -0.02184 0.00000 -0.02183 -1.03342 D24 3.08153 0.00000 0.01384 0.00000 0.01385 3.09538 D25 0.10142 0.00033 -0.02010 0.00000 -0.02010 0.08132 D26 -2.07023 0.00178 0.01241 0.00000 0.01241 -2.05782 D27 2.26932 -0.00125 -0.04567 0.00000 -0.04567 2.22364 D28 2.26943 -0.00125 -0.04583 0.00000 -0.04583 2.22360 D29 0.09779 0.00019 -0.01332 0.00000 -0.01332 0.08446 D30 -1.84586 -0.00283 -0.07140 0.00000 -0.07141 -1.91726 D31 -2.07011 0.00177 0.01225 0.00000 0.01225 -2.05786 D32 2.04143 0.00322 0.04475 0.00000 0.04476 2.08619 D33 0.09779 0.00019 -0.01333 0.00000 -0.01333 0.08446 Item Value Threshold Converged? Maximum Force 0.132104 0.000450 NO RMS Force 0.024057 0.000300 NO Maximum Displacement 0.155938 0.001800 NO RMS Displacement 0.051457 0.001200 NO Predicted change in Energy=-1.027522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135310 -1.429607 0.016874 2 1 0 0.157323 -2.517944 0.033452 3 6 0 1.278985 -0.733426 0.015870 4 1 0 2.234351 -1.252739 0.034709 5 6 0 1.278956 0.733472 -0.015974 6 1 0 2.234301 1.252821 -0.034861 7 6 0 0.135256 1.429611 -0.016836 8 1 0 0.157229 2.517950 -0.033313 9 6 0 -1.228716 0.780077 0.021122 10 1 0 -1.823373 1.171950 -0.815520 11 1 0 -1.749625 1.128628 0.924586 12 6 0 -1.228687 -0.780123 -0.021065 13 1 0 -1.749562 -1.128671 -0.924550 14 1 0 -1.823349 -1.172039 0.815553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088686 0.000000 3 C 1.338903 2.107828 0.000000 4 H 2.106555 2.432034 1.087549 0.000000 5 C 2.447022 3.439797 1.467244 2.204627 0.000000 6 H 3.406444 4.305481 2.204627 2.506525 1.087549 7 C 2.859416 3.947936 2.447022 3.406443 1.338903 8 H 3.947937 5.036336 3.439797 4.305480 2.107827 9 C 2.596783 3.577456 2.929041 4.015639 2.508380 10 H 3.361163 4.273081 3.734474 4.802825 3.233571 11 H 3.304767 4.210470 3.669535 4.725976 3.195795 12 C 1.511210 2.223514 2.508379 3.495584 2.929039 13 H 2.128282 2.546381 3.195732 4.099650 3.669470 14 H 2.130862 2.519167 3.233628 4.132936 3.734529 6 7 8 9 10 6 H 0.000000 7 C 2.106554 0.000000 8 H 2.432032 1.088686 0.000000 9 C 3.495584 1.511210 2.223513 0.000000 10 H 4.132879 2.130848 2.519196 1.098705 0.000000 11 H 4.099711 2.128296 2.546346 1.099582 1.742206 12 C 4.015636 2.596783 3.577457 1.560770 2.189840 13 H 4.725909 3.304737 4.210463 2.192919 2.304385 14 H 4.802882 3.361188 4.273088 2.189855 2.855640 11 12 13 14 11 H 0.000000 12 C 2.192935 0.000000 13 H 2.917996 1.099582 0.000000 14 H 2.304429 1.098704 1.742206 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138398 -1.429678 0.008969 2 1 0 0.160408 -2.518090 0.019527 3 6 0 1.282075 -0.733506 0.011850 4 1 0 2.237439 -1.252917 0.027843 5 6 0 1.282051 0.733546 -0.011880 6 1 0 2.237398 1.252989 -0.027866 7 6 0 0.138353 1.429682 -0.008924 8 1 0 0.160329 2.518096 -0.019379 9 6 0 -1.225622 0.779952 0.025402 10 1 0 -1.820254 1.176449 -0.809077 11 1 0 -1.746556 1.123501 0.930765 12 6 0 -1.225596 -0.779991 -0.025416 13 1 0 -1.746445 -1.123534 -0.930830 14 1 0 -1.820283 -1.176527 0.809005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0068356 4.9571484 2.5691604 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1178029946 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707141 0.000188 0.000195 0.707072 Ang= 89.99 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415940236 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0102 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 -0.000747968 -0.000397401 0.000141913 2 1 -0.000298795 -0.000030830 0.000123520 3 6 0.000689266 0.000379793 -0.000167938 4 1 0.000207631 0.000367566 0.000048688 5 6 0.000689663 -0.000379939 0.000169239 6 1 0.000207654 -0.000367520 -0.000048313 7 6 -0.000748252 0.000397438 -0.000141653 8 1 -0.000298841 0.000030862 -0.000125628 9 6 0.000654081 -0.000258004 0.000082240 10 1 -0.000411848 0.000235312 0.000282525 11 1 -0.000092419 0.000164599 0.000022389 12 6 0.000654115 0.000258041 -0.000083433 13 1 -0.000093230 -0.000165438 -0.000021780 14 1 -0.000411058 -0.000234478 -0.000281770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748252 RMS 0.000345984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014367 RMS 0.000234774 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00170 0.00153 0.01283 0.01434 0.01646 Eigenvalues --- 0.02002 0.02036 0.02358 0.03459 0.03519 Eigenvalues --- 0.05330 0.06267 0.09931 0.10055 0.11529 Eigenvalues --- 0.12524 0.15432 0.15999 0.16000 0.18359 Eigenvalues --- 0.21922 0.22000 0.23660 0.30468 0.31394 Eigenvalues --- 0.32229 0.32480 0.32519 0.32534 0.32997 Eigenvalues --- 0.34936 0.34951 0.35065 0.35067 0.54273 Eigenvalues --- 0.56824 RFO step: Lambda=-1.85408902D-03 EMin=-1.69549000D-03 I= 1 Eig= -1.70D-03 Dot1= -3.23D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.23D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.13D-05. Quartic linear search produced a step of -0.01998. Iteration 1 RMS(Cart)= 0.07469209 RMS(Int)= 0.00278033 Iteration 2 RMS(Cart)= 0.00313753 RMS(Int)= 0.00098680 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00098680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00003 0.00000 0.00654 0.00654 2.06386 R2 2.53016 0.00101 0.00007 0.00341 0.00383 2.53399 R3 2.85577 -0.00015 -0.00005 -0.02851 -0.02874 2.82703 R4 2.05517 0.00001 0.00000 -0.00256 -0.00256 2.05261 R5 2.77269 -0.00027 -0.00011 0.02300 0.02346 2.79615 R6 2.05517 0.00001 0.00000 -0.00256 -0.00256 2.05261 R7 2.53016 0.00101 0.00007 0.00340 0.00383 2.53399 R8 2.05732 0.00003 0.00000 0.00654 0.00654 2.06386 R9 2.85577 -0.00015 -0.00005 -0.02851 -0.02874 2.82703 R10 2.07625 0.00009 0.00002 0.00520 0.00521 2.08146 R11 2.07791 0.00011 0.00001 0.00904 0.00904 2.08695 R12 2.94943 0.00010 0.00001 0.06973 0.06897 3.01840 R13 2.07791 0.00011 0.00001 0.00903 0.00904 2.08695 R14 2.07625 0.00009 0.00002 0.00520 0.00522 2.08147 A1 2.09733 0.00033 -0.00004 0.02626 0.02690 2.12422 A2 2.03563 -0.00028 0.00003 -0.00397 -0.00332 2.03231 A3 2.15016 -0.00005 0.00001 -0.02252 -0.02401 2.12615 A4 2.09679 0.00046 -0.00005 -0.00587 -0.00559 2.09120 A5 2.11746 -0.00006 -0.00001 0.01283 0.01212 2.12958 A6 2.06893 -0.00040 0.00006 -0.00699 -0.00658 2.06235 A7 2.06893 -0.00040 0.00006 -0.00699 -0.00658 2.06235 A8 2.11746 -0.00006 -0.00001 0.01283 0.01212 2.12958 A9 2.09678 0.00046 -0.00005 -0.00587 -0.00559 2.09119 A10 2.09733 0.00033 -0.00004 0.02626 0.02689 2.12422 A11 2.15016 -0.00005 0.00001 -0.02252 -0.02400 2.12616 A12 2.03563 -0.00028 0.00003 -0.00398 -0.00332 2.03230 A13 1.89239 -0.00002 0.00000 -0.03729 -0.03726 1.85512 A14 1.88806 -0.00003 0.00000 -0.04409 -0.04256 1.84551 A15 2.01414 0.00011 0.00000 0.00443 0.00183 2.01596 A16 1.82989 -0.00020 0.00002 -0.00908 -0.01169 1.81820 A17 1.91343 0.00003 0.00000 0.03777 0.03890 1.95233 A18 1.91674 0.00008 -0.00001 0.04526 0.04505 1.96179 A19 2.01414 0.00011 0.00000 0.00443 0.00182 2.01596 A20 1.88804 -0.00002 0.00000 -0.04410 -0.04256 1.84548 A21 1.89241 -0.00003 0.00000 -0.03728 -0.03725 1.85515 A22 1.91672 0.00008 -0.00001 0.04522 0.04500 1.96172 A23 1.91345 0.00003 0.00000 0.03781 0.03895 1.95240 A24 1.82989 -0.00020 0.00002 -0.00908 -0.01169 1.81820 D1 -0.00329 0.00000 0.00000 -0.00516 -0.00464 -0.00793 D2 3.13382 0.00001 0.00000 -0.01363 -0.01278 3.12104 D3 -3.13156 0.00000 0.00000 0.01712 0.01742 -3.11414 D4 0.00554 0.00001 0.00000 0.00864 0.00929 0.01483 D5 3.09528 -0.00010 0.00001 -0.08619 -0.08549 3.00979 D6 -1.03357 0.00006 -0.00001 -0.05832 -0.05877 -1.09233 D7 0.94181 -0.00019 0.00002 -0.10973 -0.10850 0.83330 D8 -0.05920 -0.00010 0.00001 -0.10751 -0.10622 -0.16542 D9 2.09515 0.00006 -0.00001 -0.07964 -0.07950 2.01565 D10 -2.21267 -0.00020 0.00002 -0.13105 -0.12924 -2.34190 D11 -3.12129 0.00004 0.00000 0.03965 0.03990 -3.08139 D12 0.02479 0.00003 0.00000 0.04808 0.04799 0.07278 D13 0.01588 0.00006 0.00000 0.03131 0.03189 0.04778 D14 -3.12122 0.00004 0.00000 0.03974 0.03998 -3.08124 D15 3.13371 0.00001 0.00000 -0.01374 -0.01288 3.12082 D16 0.00542 0.00001 0.00000 0.00846 0.00910 0.01452 D17 -0.00332 0.00000 0.00000 -0.00518 -0.00466 -0.00799 D18 -3.13161 0.00000 0.00000 0.01701 0.01732 -3.11429 D19 -2.21251 -0.00020 0.00002 -0.13081 -0.12900 -2.34151 D20 2.09530 0.00006 -0.00001 -0.07940 -0.07926 2.01605 D21 -0.05909 -0.00010 0.00001 -0.10733 -0.10605 -0.16513 D22 0.94195 -0.00019 0.00002 -0.10956 -0.10834 0.83362 D23 -1.03342 0.00006 -0.00001 -0.05815 -0.05860 -1.09201 D24 3.09538 -0.00010 0.00001 -0.08609 -0.08539 3.00999 D25 0.08132 0.00014 -0.00001 0.15022 0.15141 0.23273 D26 -2.05782 0.00004 0.00000 0.16960 0.17092 -1.88689 D27 2.22364 0.00021 -0.00002 0.13405 0.13421 2.35785 D28 2.22360 0.00021 -0.00002 0.13400 0.13416 2.35776 D29 0.08446 0.00010 -0.00001 0.15338 0.15367 0.23813 D30 -1.91726 0.00028 -0.00003 0.11783 0.11696 -1.80030 D31 -2.05786 0.00004 0.00000 0.16955 0.17087 -1.88699 D32 2.08619 -0.00007 0.00002 0.18893 0.19038 2.27657 D33 0.08446 0.00010 -0.00001 0.15338 0.15367 0.23813 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.201297 0.001800 NO RMS Displacement 0.074529 0.001200 NO Predicted change in Energy=-6.095245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122097 -1.450471 0.049442 2 1 0 0.128553 -2.541480 0.098853 3 6 0 1.258310 -0.738363 0.046154 4 1 0 2.215640 -1.248589 0.100977 5 6 0 1.258277 0.738400 -0.046323 6 1 0 2.215582 1.248665 -0.101241 7 6 0 0.122044 1.450475 -0.049323 8 1 0 0.128466 2.541494 -0.098534 9 6 0 -1.219014 0.796413 0.059236 10 1 0 -1.854301 1.264759 -0.709064 11 1 0 -1.647044 1.147421 1.014857 12 6 0 -1.218982 -0.796461 -0.059162 13 1 0 -1.646891 -1.147410 -1.014857 14 1 0 -1.854335 -1.264895 0.709031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092146 0.000000 3 C 1.340928 2.128464 0.000000 4 H 2.103886 2.455097 1.086194 0.000000 5 C 2.468042 3.472026 1.479656 2.210513 0.000000 6 H 3.419169 4.331389 2.210515 2.505429 1.086194 7 C 2.902627 3.994709 2.468042 3.419164 1.340927 8 H 3.994711 5.086805 3.472023 4.331377 2.128461 9 C 2.616708 3.599866 2.914248 3.997577 2.480218 10 H 3.442957 4.367138 3.777724 4.851547 3.225589 11 H 3.287998 4.195211 3.596617 4.636418 3.119983 12 C 1.496000 2.210409 2.480210 3.467952 2.914237 13 H 2.086600 2.517138 3.119816 4.021749 3.596434 14 H 2.091836 2.435945 3.225709 4.115178 3.777845 6 7 8 9 10 6 H 0.000000 7 C 2.103883 0.000000 8 H 2.455089 1.092147 0.000000 9 C 3.467958 1.496001 2.210408 0.000000 10 H 4.115052 2.091814 2.436014 1.101464 0.000000 11 H 4.021915 2.086623 2.517045 1.104368 1.740295 12 C 3.997567 2.616710 3.599877 1.597268 2.252695 13 H 4.636223 3.287916 4.195182 2.261681 2.440305 14 H 4.851675 3.443024 4.367180 2.252745 2.900025 11 12 13 14 11 H 0.000000 12 C 2.261732 0.000000 13 H 3.063656 1.104366 0.000000 14 H 2.440445 1.101464 1.740295 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451077 0.130615 0.026408 2 1 0 2.542734 0.137016 0.058490 3 6 0 0.739063 1.266862 0.034474 4 1 0 1.250142 2.224165 0.081230 5 6 0 -0.738983 1.266904 -0.034543 6 1 0 -1.250009 2.224235 -0.081312 7 6 0 -1.451071 0.130705 -0.026285 8 1 0 -2.542733 0.137182 -0.058166 9 6 0 -0.795432 -1.210389 0.071819 10 1 0 -1.275950 -1.845621 -0.688974 11 1 0 -1.131244 -1.638443 1.032875 12 6 0 0.795361 -1.210428 -0.071855 13 1 0 1.131070 -1.638313 -1.033021 14 1 0 1.275902 -1.845837 0.688776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0734330 4.8517061 2.5629653 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.6992021785 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707121 -0.001481 -0.001477 -0.707089 Ang= -90.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.413230293 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0104 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 0.008545597 0.004951785 0.000957695 2 1 0.001703718 0.002657361 0.000124653 3 6 0.001179487 0.003396256 -0.000518564 4 1 0.001638234 0.000663494 0.000163474 5 6 0.001180533 -0.003396507 0.000522453 6 1 0.001638295 -0.000663544 -0.000161816 7 6 0.008544444 -0.004952424 -0.000963141 8 1 0.001703050 -0.002657630 -0.000128462 9 6 -0.006992361 -0.007992694 -0.000885465 10 1 -0.003339113 -0.006959525 0.000756637 11 1 -0.002735144 -0.007181272 -0.000709698 12 6 -0.006991809 0.007993440 0.000887713 13 1 -0.002736396 0.007177644 0.000709892 14 1 -0.003338535 0.006963617 -0.000755370 ------------------------------------------------------------------- Cartesian Forces: Max 0.008545597 RMS 0.004129294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023451316 RMS 0.004577056 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 8 7 ITU= 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94705. Iteration 1 RMS(Cart)= 0.07050026 RMS(Int)= 0.00230988 Iteration 2 RMS(Cart)= 0.00280632 RMS(Int)= 0.00004944 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00004943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 -0.00264 -0.00619 0.00000 -0.00619 2.05766 R2 2.53399 -0.00098 -0.00362 0.00000 -0.00364 2.53035 R3 2.82703 0.01120 0.02722 0.00000 0.02723 2.85426 R4 2.05261 0.00114 0.00243 0.00000 0.00243 2.05503 R5 2.79615 -0.01037 -0.02221 0.00000 -0.02225 2.77390 R6 2.05261 0.00114 0.00243 0.00000 0.00243 2.05503 R7 2.53399 -0.00098 -0.00362 0.00000 -0.00364 2.53034 R8 2.06386 -0.00264 -0.00619 0.00000 -0.00619 2.05766 R9 2.82703 0.01120 0.02722 0.00000 0.02723 2.85426 R10 2.08146 -0.00156 -0.00494 0.00000 -0.00494 2.07653 R11 2.08695 -0.00184 -0.00857 0.00000 -0.00857 2.07839 R12 3.01840 -0.02345 -0.06532 0.00000 -0.06528 2.95312 R13 2.08695 -0.00183 -0.00856 0.00000 -0.00856 2.07839 R14 2.08147 -0.00156 -0.00494 0.00000 -0.00494 2.07653 A1 2.12422 -0.00476 -0.02547 0.00000 -0.02551 2.09872 A2 2.03231 -0.00116 0.00315 0.00000 0.00311 2.03542 A3 2.12615 0.00592 0.02274 0.00000 0.02282 2.14897 A4 2.09120 0.00312 0.00529 0.00000 0.00528 2.09647 A5 2.12958 -0.00346 -0.01147 0.00000 -0.01144 2.11814 A6 2.06235 0.00034 0.00624 0.00000 0.00622 2.06857 A7 2.06235 0.00034 0.00623 0.00000 0.00622 2.06857 A8 2.12958 -0.00346 -0.01147 0.00000 -0.01144 2.11814 A9 2.09119 0.00312 0.00530 0.00000 0.00528 2.09647 A10 2.12422 -0.00476 -0.02547 0.00000 -0.02550 2.09871 A11 2.12616 0.00592 0.02273 0.00000 0.02281 2.14897 A12 2.03230 -0.00116 0.00315 0.00000 0.00311 2.03542 A13 1.85512 0.00625 0.03529 0.00000 0.03529 1.89042 A14 1.84551 0.00541 0.04030 0.00000 0.04023 1.88574 A15 2.01596 -0.00250 -0.00173 0.00000 -0.00160 2.01436 A16 1.81820 0.00153 0.01107 0.00000 0.01120 1.82940 A17 1.95233 -0.00498 -0.03684 0.00000 -0.03690 1.91543 A18 1.96179 -0.00442 -0.04267 0.00000 -0.04266 1.91914 A19 2.01596 -0.00250 -0.00173 0.00000 -0.00160 2.01436 A20 1.84548 0.00541 0.04031 0.00000 0.04024 1.88572 A21 1.85515 0.00625 0.03528 0.00000 0.03528 1.89044 A22 1.96172 -0.00441 -0.04262 0.00000 -0.04261 1.91911 A23 1.95240 -0.00498 -0.03689 0.00000 -0.03694 1.91545 A24 1.81820 0.00153 0.01107 0.00000 0.01120 1.82940 D1 -0.00793 -0.00034 0.00439 0.00000 0.00437 -0.00356 D2 3.12104 -0.00043 0.01210 0.00000 0.01206 3.13310 D3 -3.11414 -0.00019 -0.01650 0.00000 -0.01652 -3.13066 D4 0.01483 -0.00029 -0.00879 0.00000 -0.00883 0.00600 D5 3.00979 -0.00044 0.08096 0.00000 0.08093 3.09072 D6 -1.09233 -0.00365 0.05565 0.00000 0.05567 -1.03666 D7 0.83330 0.00287 0.10276 0.00000 0.10270 0.93600 D8 -0.16542 -0.00065 0.10060 0.00000 0.10054 -0.06488 D9 2.01565 -0.00386 0.07529 0.00000 0.07528 2.09093 D10 -2.34190 0.00266 0.12239 0.00000 0.12231 -2.21960 D11 -3.08139 -0.00010 -0.03779 0.00000 -0.03780 -3.11919 D12 0.07278 -0.00003 -0.04545 0.00000 -0.04545 0.02733 D13 0.04778 -0.00017 -0.03021 0.00000 -0.03024 0.01754 D14 -3.08124 -0.00010 -0.03787 0.00000 -0.03788 -3.11912 D15 3.12082 -0.00043 0.01220 0.00000 0.01216 3.13298 D16 0.01452 -0.00029 -0.00862 0.00000 -0.00865 0.00587 D17 -0.00799 -0.00034 0.00442 0.00000 0.00439 -0.00360 D18 -3.11429 -0.00019 -0.01640 0.00000 -0.01642 -3.13071 D19 -2.34151 0.00265 0.12217 0.00000 0.12208 -2.21943 D20 2.01605 -0.00387 0.07506 0.00000 0.07505 2.09110 D21 -0.16513 -0.00066 0.10043 0.00000 0.10037 -0.06476 D22 0.83362 0.00287 0.10260 0.00000 0.10254 0.93616 D23 -1.09201 -0.00365 0.05549 0.00000 0.05551 -1.03650 D24 3.00999 -0.00044 0.08087 0.00000 0.08083 3.09083 D25 0.23273 -0.00058 -0.14339 0.00000 -0.14346 0.08927 D26 -1.88689 -0.00238 -0.16187 0.00000 -0.16194 -2.04884 D27 2.35785 0.00189 -0.12710 0.00000 -0.12711 2.23074 D28 2.35776 0.00189 -0.12706 0.00000 -0.12707 2.23069 D29 0.23813 0.00009 -0.14553 0.00000 -0.14555 0.09259 D30 -1.80030 0.00437 -0.11077 0.00000 -0.11072 -1.91102 D31 -1.88699 -0.00238 -0.16182 0.00000 -0.16189 -2.04888 D32 2.27657 -0.00418 -0.18030 0.00000 -0.18037 2.09620 D33 0.23813 0.00009 -0.14553 0.00000 -0.14555 0.09259 Item Value Threshold Converged? Maximum Force 0.023451 0.000450 NO RMS Force 0.004577 0.000300 NO Maximum Displacement 0.191043 0.001800 NO RMS Displacement 0.070580 0.001200 NO Predicted change in Energy=-1.976537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134687 -1.430743 0.018596 2 1 0 0.155942 -2.519251 0.036917 3 6 0 1.277957 -0.733710 0.017488 4 1 0 2.233442 -1.252578 0.038251 5 6 0 1.277928 0.733755 -0.017596 6 1 0 2.233393 1.252660 -0.038409 7 6 0 0.134633 1.430747 -0.018554 8 1 0 0.155849 2.519257 -0.036769 9 6 0 -1.228241 0.780996 0.023134 10 1 0 -1.825187 1.177044 -0.810097 11 1 0 -1.744346 1.129749 0.929580 12 6 0 -1.228212 -0.781042 -0.023077 13 1 0 -1.744279 -1.129789 -0.929547 14 1 0 -1.825167 -1.177135 0.810127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088869 0.000000 3 C 1.339001 2.108898 0.000000 4 H 2.106396 2.433201 1.087478 0.000000 5 C 2.448135 3.441493 1.467884 2.204914 0.000000 6 H 3.407120 4.306830 2.204914 2.506411 1.087478 7 C 2.861732 3.950445 2.448135 3.407120 1.339001 8 H 3.950446 5.039047 3.441492 4.306828 2.108898 9 C 2.597958 3.578796 2.928377 4.014835 2.506945 10 H 3.365768 4.278422 3.737028 4.805750 3.233247 11 H 3.304055 4.209887 3.665885 4.721521 3.191880 12 C 1.510411 2.222802 2.506944 3.494161 2.928375 13 H 2.126043 2.544699 3.191812 4.095604 3.665813 14 H 2.128817 2.514740 3.233308 4.132044 3.737088 6 7 8 9 10 6 H 0.000000 7 C 2.106395 0.000000 8 H 2.433200 1.088869 0.000000 9 C 3.494161 1.510411 2.222801 0.000000 10 H 4.131984 2.128803 2.514772 1.098851 0.000000 11 H 4.095671 2.126058 2.544662 1.099835 1.742197 12 C 4.014833 2.597957 3.578797 1.562721 2.193144 13 H 4.721447 3.304023 4.209879 2.196588 2.311340 14 H 4.805811 3.365796 4.278431 2.193161 2.857846 11 12 13 14 11 H 0.000000 12 C 2.196605 0.000000 13 H 2.926067 1.099836 0.000000 14 H 2.311389 1.098850 1.742197 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138047 -1.430830 0.009848 2 1 0 0.159301 -2.519429 0.021511 3 6 0 1.281317 -0.733803 0.013037 4 1 0 2.236801 -1.252788 0.030655 5 6 0 1.281289 0.733850 -0.013070 6 1 0 2.236754 1.252872 -0.030681 7 6 0 0.137994 1.430835 -0.009799 8 1 0 0.159209 2.519436 -0.021354 9 6 0 -1.224882 0.780840 0.027875 10 1 0 -1.821803 1.181978 -0.802936 11 1 0 -1.741014 1.124043 0.936422 12 6 0 -1.224851 -0.780886 -0.027890 13 1 0 -1.740891 -1.124082 -0.936492 14 1 0 -1.821830 -1.182068 0.802857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9983703 4.9630186 2.5686621 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0919079066 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000000 -0.000001 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707123 0.001393 0.001389 0.707088 Ang= 90.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415948808 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0102 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 -0.000277035 -0.000097312 0.000171159 2 1 -0.000197739 0.000113656 0.000130178 3 6 0.000711805 0.000547109 -0.000188425 4 1 0.000282589 0.000381774 0.000052981 5 6 0.000712236 -0.000547286 0.000189841 6 1 0.000282615 -0.000381741 -0.000052535 7 6 -0.000277369 0.000097389 -0.000171208 8 1 -0.000197807 -0.000113637 -0.000132367 9 6 0.000265367 -0.000751533 0.000062992 10 1 -0.000564892 -0.000153069 0.000332802 11 1 -0.000220121 -0.000239601 -0.000023158 12 6 0.000265428 0.000751590 -0.000063982 13 1 -0.000220968 0.000238580 0.000023749 14 1 -0.000564110 0.000154081 -0.000332027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751590 RMS 0.000341834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266971 RMS 0.000315421 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 8 7 9 ITU= 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.15224 0.00005 0.01283 0.01437 0.01647 Eigenvalues --- 0.02003 0.02034 0.02358 0.03459 0.03517 Eigenvalues --- 0.04258 0.05319 0.09942 0.10061 0.10979 Eigenvalues --- 0.12525 0.15594 0.15999 0.16000 0.18444 Eigenvalues --- 0.21917 0.22000 0.22442 0.29418 0.30998 Eigenvalues --- 0.31396 0.32480 0.32519 0.32534 0.34642 Eigenvalues --- 0.34951 0.35028 0.35067 0.35224 0.48738 Eigenvalues --- 0.54278 RFO step: Lambda=-1.52238093D-01 EMin=-1.52235747D-01 I= 1 Eig= -1.52D-01 Dot1= 3.59D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.59D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.73D-05. Quartic linear search produced a step of 0.00401. Maximum step size ( 0.555) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06345206 RMS(Int)= 0.00493173 Iteration 2 RMS(Cart)= 0.00408299 RMS(Int)= 0.00025612 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00025603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 -0.00012 0.00000 -0.00332 -0.00332 2.05434 R2 2.53035 0.00091 0.00000 -0.13475 -0.13471 2.39564 R3 2.85426 0.00042 -0.00001 0.19023 0.19017 3.04443 R4 2.05503 0.00007 0.00000 0.00150 0.00150 2.05653 R5 2.77390 -0.00082 0.00000 0.21430 0.21440 2.98830 R6 2.05503 0.00007 0.00000 0.00149 0.00149 2.05652 R7 2.53034 0.00091 0.00000 -0.13479 -0.13474 2.39560 R8 2.05766 -0.00012 0.00000 -0.00333 -0.00333 2.05433 R9 2.85426 0.00042 -0.00001 0.19020 0.19014 3.04440 R10 2.07653 0.00000 0.00000 -0.08105 -0.08104 1.99548 R11 2.07839 0.00001 0.00000 -0.06425 -0.06425 2.01414 R12 2.95312 -0.00127 0.00001 -0.06050 -0.06054 2.89257 R13 2.07839 0.00001 0.00000 -0.06428 -0.06427 2.01411 R14 2.07653 0.00000 0.00000 -0.08102 -0.08102 1.99551 A1 2.09872 0.00007 0.00001 0.06661 0.06658 2.16530 A2 2.03542 -0.00033 0.00000 -0.05548 -0.05551 1.97991 A3 2.14897 0.00026 0.00000 -0.01114 -0.01108 2.13789 A4 2.09647 0.00061 0.00000 0.14946 0.14936 2.24584 A5 2.11814 -0.00025 0.00000 0.00886 0.00905 2.12719 A6 2.06857 -0.00036 0.00000 -0.15831 -0.15841 1.91016 A7 2.06857 -0.00036 0.00000 -0.15829 -0.15839 1.91018 A8 2.11814 -0.00025 0.00000 0.00885 0.00905 2.12718 A9 2.09647 0.00061 0.00000 0.14945 0.14935 2.24583 A10 2.09871 0.00007 0.00001 0.06660 0.06657 2.16528 A11 2.14897 0.00026 0.00000 -0.01110 -0.01105 2.13792 A12 2.03542 -0.00033 0.00000 -0.05551 -0.05553 1.97988 A13 1.89042 0.00029 -0.00001 0.03377 0.03388 1.92430 A14 1.88574 0.00028 -0.00001 0.03926 0.03901 1.92475 A15 2.01436 -0.00001 0.00000 0.00112 0.00068 2.01504 A16 1.82940 -0.00013 0.00000 -0.08802 -0.08821 1.74119 A17 1.91543 -0.00024 0.00001 -0.00034 -0.00081 1.91461 A18 1.91914 -0.00018 0.00001 0.00576 0.00535 1.92449 A19 2.01436 -0.00001 0.00000 0.00116 0.00071 2.01507 A20 1.88572 0.00028 -0.00001 0.03937 0.03912 1.92484 A21 1.89044 0.00029 -0.00001 0.03365 0.03376 1.92420 A22 1.91911 -0.00018 0.00001 0.00582 0.00540 1.92451 A23 1.91545 -0.00024 0.00001 -0.00044 -0.00090 1.91455 A24 1.82940 -0.00013 0.00000 -0.08801 -0.08820 1.74120 D1 -0.00356 -0.00001 0.00000 -0.00138 -0.00182 -0.00538 D2 3.13310 0.00000 0.00000 0.00208 0.00191 3.13501 D3 -3.13066 0.00000 0.00000 0.00001 -0.00053 -3.13118 D4 0.00600 0.00001 0.00000 0.00347 0.00320 0.00920 D5 3.09072 -0.00011 -0.00002 -0.02196 -0.02233 3.06839 D6 -1.03666 -0.00014 -0.00001 0.01743 0.01745 -1.01920 D7 0.93600 -0.00001 -0.00002 -0.04873 -0.04911 0.88689 D8 -0.06488 -0.00012 -0.00002 -0.02236 -0.02258 -0.08746 D9 2.09093 -0.00015 -0.00002 0.01703 0.01721 2.10813 D10 -2.21960 -0.00002 -0.00003 -0.04913 -0.04936 -2.26895 D11 -3.11919 0.00004 0.00001 0.01006 0.00966 -3.10953 D12 0.02733 0.00003 0.00001 0.00568 0.00569 0.03302 D13 0.01754 0.00005 0.00001 0.01430 0.01352 0.03106 D14 -3.11912 0.00004 0.00001 0.00992 0.00954 -3.10957 D15 3.13298 0.00000 0.00000 0.00237 0.00219 3.13518 D16 0.00587 0.00001 0.00000 0.00382 0.00356 0.00943 D17 -0.00360 -0.00001 0.00000 -0.00121 -0.00166 -0.00525 D18 -3.13071 0.00000 0.00000 0.00024 -0.00029 -3.13100 D19 -2.21943 -0.00002 -0.00003 -0.04966 -0.04989 -2.26932 D20 2.09110 -0.00015 -0.00002 0.01651 0.01669 2.10779 D21 -0.06476 -0.00012 -0.00002 -0.02270 -0.02291 -0.08767 D22 0.93616 -0.00002 -0.00002 -0.04919 -0.04957 0.88659 D23 -1.03650 -0.00014 -0.00001 0.01698 0.01700 -1.01950 D24 3.09083 -0.00011 -0.00002 -0.02222 -0.02260 3.06823 D25 0.08927 0.00013 0.00003 0.02916 0.02915 0.11842 D26 -2.04884 -0.00008 0.00004 -0.02860 -0.02851 -2.07734 D27 2.23074 0.00032 0.00003 0.07431 0.07416 2.30490 D28 2.23069 0.00032 0.00003 0.07452 0.07437 2.30506 D29 0.09259 0.00011 0.00003 0.01677 0.01672 0.10930 D30 -1.91102 0.00050 0.00003 0.11968 0.11938 -1.79164 D31 -2.04888 -0.00007 0.00004 -0.02839 -0.02829 -2.07717 D32 2.09620 -0.00028 0.00004 -0.08614 -0.08595 2.01025 D33 0.09259 0.00011 0.00003 0.01677 0.01672 0.10931 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.190236 0.001800 NO RMS Displacement 0.062762 0.001200 NO Predicted change in Energy=-2.776575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197202 -1.460074 0.025562 2 1 0 0.155904 -2.546097 0.051226 3 6 0 1.273539 -0.790299 0.023506 4 1 0 2.299627 -1.151910 0.050248 5 6 0 1.273502 0.790343 -0.023483 6 1 0 2.299563 1.152020 -0.050126 7 6 0 0.197143 1.460046 -0.025684 8 1 0 0.155799 2.546059 -0.051506 9 6 0 -1.254948 0.764666 0.031699 10 1 0 -1.876279 1.152445 -0.728982 11 1 0 -1.790761 1.098534 0.890445 12 6 0 -1.254916 -0.764703 -0.031708 13 1 0 -1.790909 -1.098618 -0.890306 14 1 0 -1.876066 -1.152453 0.729153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087111 0.000000 3 C 1.267717 2.081515 0.000000 4 H 2.125033 2.557207 1.088271 0.000000 5 C 2.495036 3.519437 1.581340 2.197888 0.000000 6 H 3.353906 4.275700 2.197896 2.306115 1.088264 7 C 2.920570 4.007094 2.495016 3.353881 1.267698 8 H 4.007089 5.093193 3.519412 4.275667 2.081487 9 C 2.656735 3.598893 2.968371 4.038391 2.529183 10 H 3.419637 4.291585 3.776486 4.832747 3.248072 11 H 3.353580 4.216293 3.702595 4.743596 3.212469 12 C 1.611045 2.273907 2.529187 3.576509 2.968355 13 H 2.218569 2.602261 3.212625 4.197615 3.702725 14 H 2.210907 2.555529 3.247939 4.230523 3.776334 6 7 8 9 10 6 H 0.000000 7 C 2.125005 0.000000 8 H 2.557161 1.087106 0.000000 9 C 3.576490 1.611029 2.273872 0.000000 10 H 4.230662 2.210956 2.555479 1.055964 0.000000 11 H 4.197414 2.218501 2.602248 1.065838 1.622580 12 C 4.038376 2.656694 3.598841 1.530682 2.132543 13 H 4.743757 3.353608 4.216270 2.146898 2.258450 14 H 4.832572 3.419522 4.291492 2.132505 2.727400 11 12 13 14 11 H 0.000000 12 C 2.146893 0.000000 13 H 2.828171 1.065823 0.000000 14 H 2.258371 1.055977 1.622589 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.193609 -1.460209 0.013456 2 1 0 0.152446 -2.546412 0.030107 3 6 0 1.269864 -0.790306 0.016957 4 1 0 2.295996 -1.152000 0.040696 5 6 0 1.269632 0.790671 -0.016914 6 1 0 2.295647 1.152683 -0.040556 7 6 0 0.193189 1.460236 -0.013556 8 1 0 0.151711 2.546421 -0.030366 9 6 0 -1.258815 0.764224 0.038056 10 1 0 -1.880196 1.158225 -0.719380 11 1 0 -1.794668 1.090889 0.899544 12 6 0 -1.258594 -0.764566 -0.038040 13 1 0 -1.794549 -1.091411 -0.899378 14 1 0 -1.879695 -1.158694 0.719578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8701441 4.8336962 2.4911025 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.5042499426 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000629 -0.000007 -0.000062 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.382043127 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0090 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 -0.109340513 -0.032968146 -0.001784175 2 1 0.002343086 -0.001471301 0.000238294 3 6 0.073898281 0.096803034 -0.001246407 4 1 -0.004596567 -0.011341608 0.000323989 5 6 0.073921086 -0.096818326 0.001260038 6 1 -0.004592966 0.011340379 -0.000329304 7 6 -0.109367920 0.032988904 0.001772359 8 1 0.002344305 0.001475735 -0.000234278 9 6 0.047611217 0.004236852 0.002019306 10 1 -0.008816045 0.011806037 -0.029472488 11 1 -0.001095899 0.006988576 0.025805031 12 6 0.047603041 -0.004241853 -0.002002649 13 1 -0.001102919 -0.006994364 -0.025813499 14 1 -0.008808187 -0.011803918 0.029463783 ------------------------------------------------------------------- Cartesian Forces: Max 0.109367920 RMS 0.039117169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082624598 RMS 0.017920020 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 8 7 10 9 ITU= 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99488. Iteration 1 RMS(Cart)= 0.06200617 RMS(Int)= 0.00483600 Iteration 2 RMS(Cart)= 0.00531068 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 0.00139 0.00331 0.00000 0.00331 2.05765 R2 2.39564 0.08259 0.13402 0.00000 0.13402 2.52966 R3 3.04443 -0.03857 -0.18920 0.00000 -0.18920 2.85524 R4 2.05653 -0.00056 -0.00149 0.00000 -0.00149 2.05504 R5 2.98830 -0.04051 -0.21330 0.00000 -0.21330 2.77500 R6 2.05652 -0.00055 -0.00148 0.00000 -0.00148 2.05504 R7 2.39560 0.08262 0.13405 0.00000 0.13405 2.52965 R8 2.05433 0.00139 0.00331 0.00000 0.00331 2.05765 R9 3.04440 -0.03856 -0.18917 0.00000 -0.18917 2.85524 R10 1.99548 0.03075 0.08063 0.00000 0.08063 2.07611 R11 2.01414 0.02353 0.06392 0.00000 0.06392 2.07806 R12 2.89257 0.01250 0.06023 0.00000 0.06023 2.95281 R13 2.01411 0.02354 0.06394 0.00000 0.06394 2.07806 R14 1.99551 0.03075 0.08060 0.00000 0.08060 2.07611 A1 2.16530 -0.00158 -0.06624 0.00000 -0.06624 2.09906 A2 1.97991 0.00335 0.05523 0.00000 0.05523 2.03513 A3 2.13789 -0.00177 0.01103 0.00000 0.01102 2.14891 A4 2.24584 -0.00955 -0.14860 0.00000 -0.14860 2.09724 A5 2.12719 -0.00604 -0.00901 0.00000 -0.00901 2.11818 A6 1.91016 0.01560 0.15760 0.00000 0.15760 2.06776 A7 1.91018 0.01559 0.15758 0.00000 0.15758 2.06776 A8 2.12718 -0.00604 -0.00900 0.00000 -0.00900 2.11818 A9 2.24583 -0.00955 -0.14859 0.00000 -0.14859 2.09724 A10 2.16528 -0.00157 -0.06623 0.00000 -0.06623 2.09906 A11 2.13792 -0.00178 0.01099 0.00000 0.01099 2.14891 A12 1.97988 0.00336 0.05525 0.00000 0.05525 2.03513 A13 1.92430 -0.00727 -0.03371 0.00000 -0.03371 1.89059 A14 1.92475 -0.00682 -0.03881 0.00000 -0.03881 1.88594 A15 2.01504 0.00784 -0.00067 0.00000 -0.00067 2.01437 A16 1.74119 0.00694 0.08776 0.00000 0.08776 1.82895 A17 1.91461 -0.00020 0.00081 0.00000 0.00081 1.91543 A18 1.92449 -0.00083 -0.00532 0.00000 -0.00532 1.91917 A19 2.01507 0.00784 -0.00071 0.00000 -0.00070 2.01437 A20 1.92484 -0.00682 -0.03892 0.00000 -0.03892 1.88592 A21 1.92420 -0.00727 -0.03359 0.00000 -0.03359 1.89061 A22 1.92451 -0.00082 -0.00537 0.00000 -0.00537 1.91914 A23 1.91455 -0.00019 0.00090 0.00000 0.00090 1.91545 A24 1.74120 0.00694 0.08775 0.00000 0.08775 1.82895 D1 -0.00538 0.00008 0.00181 0.00000 0.00181 -0.00357 D2 3.13501 0.00018 -0.00190 0.00000 -0.00190 3.13311 D3 -3.13118 -0.00023 0.00052 0.00000 0.00053 -3.13066 D4 0.00920 -0.00012 -0.00318 0.00000 -0.00318 0.00602 D5 3.06839 0.00016 0.02222 0.00000 0.02222 3.09060 D6 -1.01920 -0.00053 -0.01737 0.00000 -0.01737 -1.03657 D7 0.88689 0.00038 0.04886 0.00000 0.04886 0.93575 D8 -0.08746 0.00040 0.02246 0.00000 0.02246 -0.06500 D9 2.10813 -0.00029 -0.01712 0.00000 -0.01712 2.09101 D10 -2.26895 0.00062 0.04910 0.00000 0.04910 -2.21985 D11 -3.10953 -0.00006 -0.00961 0.00000 -0.00961 -3.11914 D12 0.03302 -0.00014 -0.00566 0.00000 -0.00566 0.02736 D13 0.03106 0.00001 -0.01345 0.00000 -0.01344 0.01761 D14 -3.10957 -0.00007 -0.00950 0.00000 -0.00949 -3.11906 D15 3.13518 0.00018 -0.00218 0.00000 -0.00218 3.13300 D16 0.00943 -0.00013 -0.00354 0.00000 -0.00354 0.00589 D17 -0.00525 0.00008 0.00165 0.00000 0.00165 -0.00360 D18 -3.13100 -0.00023 0.00029 0.00000 0.00030 -3.13070 D19 -2.26932 0.00062 0.04963 0.00000 0.04963 -2.21968 D20 2.10779 -0.00028 -0.01660 0.00000 -0.01661 2.09118 D21 -0.08767 0.00040 0.02280 0.00000 0.02280 -0.06488 D22 0.88659 0.00038 0.04932 0.00000 0.04932 0.93591 D23 -1.01950 -0.00053 -0.01692 0.00000 -0.01692 -1.03642 D24 3.06823 0.00016 0.02248 0.00000 0.02249 3.09071 D25 0.11842 0.00053 -0.02900 0.00000 -0.02900 0.08942 D26 -2.07734 0.00428 0.02836 0.00000 0.02836 -2.04898 D27 2.30490 -0.00339 -0.07378 0.00000 -0.07378 2.23112 D28 2.30506 -0.00339 -0.07399 0.00000 -0.07399 2.23108 D29 0.10930 0.00037 -0.01663 0.00000 -0.01663 0.09267 D30 -1.79164 -0.00730 -0.11877 0.00000 -0.11877 -1.91041 D31 -2.07717 0.00428 0.02815 0.00000 0.02815 -2.04903 D32 2.01025 0.00804 0.08550 0.00000 0.08550 2.09575 D33 0.10931 0.00037 -0.01663 0.00000 -0.01663 0.09267 Item Value Threshold Converged? Maximum Force 0.082625 0.000450 NO RMS Force 0.017920 0.000300 NO Maximum Displacement 0.189319 0.001800 NO RMS Displacement 0.062437 0.001200 NO Predicted change in Energy=-3.248920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135002 -1.430895 0.018653 2 1 0 0.155935 -2.519399 0.037032 3 6 0 1.277929 -0.733999 0.017529 4 1 0 2.233838 -1.252093 0.038337 5 6 0 1.277900 0.734045 -0.017636 6 1 0 2.233788 1.252175 -0.038493 7 6 0 0.134948 1.430899 -0.018612 8 1 0 0.155842 2.519405 -0.036886 9 6 0 -1.228383 0.780913 0.023165 10 1 0 -1.825469 1.176910 -0.809701 11 1 0 -1.744598 1.129607 0.929360 12 6 0 -1.228353 -0.780959 -0.023107 13 1 0 -1.744531 -1.129647 -0.929326 14 1 0 -1.825448 -1.177001 0.809731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088860 0.000000 3 C 1.338636 2.108768 0.000000 4 H 2.106530 2.433874 1.087482 0.000000 5 C 2.448366 3.441902 1.468465 2.204925 0.000000 6 H 3.406909 4.306732 2.204925 2.505446 1.087482 7 C 2.862037 3.950745 2.448366 3.406909 1.338635 8 H 3.950746 5.039346 3.441901 4.306730 2.108767 9 C 2.598256 3.578908 2.928581 4.015011 2.507053 10 H 3.366046 4.278506 3.737240 4.805954 3.233325 11 H 3.304308 4.209931 3.666078 4.721691 3.191984 12 C 1.510927 2.223071 2.507051 3.494640 2.928578 13 H 2.126514 2.545001 3.191917 4.096191 3.666008 14 H 2.129232 2.514950 3.233385 4.132612 3.737298 6 7 8 9 10 6 H 0.000000 7 C 2.106529 0.000000 8 H 2.433873 1.088860 0.000000 9 C 3.494641 1.510926 2.223070 0.000000 10 H 4.132553 2.129218 2.514981 1.098631 0.000000 11 H 4.096256 2.126528 2.544964 1.099661 1.741582 12 C 4.015009 2.598255 3.578909 1.562557 2.192835 13 H 4.721619 3.304276 4.209923 2.196335 2.311075 14 H 4.806014 3.366073 4.278514 2.192852 2.857176 11 12 13 14 11 H 0.000000 12 C 2.196353 0.000000 13 H 2.925567 1.099661 0.000000 14 H 2.311123 1.098631 1.741582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138330 -1.430982 0.009866 2 1 0 0.159264 -2.519578 0.021558 3 6 0 1.281256 -0.734091 0.013057 4 1 0 2.237165 -1.252302 0.030709 5 6 0 1.281226 0.734141 -0.013089 6 1 0 2.237115 1.252391 -0.030735 7 6 0 0.138274 1.430987 -0.009817 8 1 0 0.159167 2.519585 -0.021403 9 6 0 -1.225057 0.780755 0.027926 10 1 0 -1.822120 1.181861 -0.802508 11 1 0 -1.741299 1.123875 0.936231 12 6 0 -1.225025 -0.780803 -0.027941 13 1 0 -1.741176 -1.123918 -0.936300 14 1 0 -1.822143 -1.181955 0.802431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9977131 4.9623426 2.5682552 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0819457959 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000626 0.000007 0.000061 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415949715 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0102 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 -0.000817124 -0.000190076 0.000160021 2 1 -0.000182616 0.000106260 0.000130738 3 6 0.001016215 0.001075171 -0.000194342 4 1 0.000248400 0.000323657 0.000053961 5 6 0.001016710 -0.001075413 0.000195717 6 1 0.000248446 -0.000323626 -0.000053530 7 6 -0.000817531 0.000190244 -0.000160058 8 1 -0.000182677 -0.000106219 -0.000132899 9 6 0.000538043 -0.000693849 0.000069683 10 1 -0.000588631 -0.000101945 0.000195757 11 1 -0.000214312 -0.000206852 0.000095354 12 6 0.000538086 0.000693880 -0.000070565 13 1 -0.000215146 0.000205819 -0.000094804 14 1 -0.000587863 0.000102947 -0.000195034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075413 RMS 0.000460691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234864 RMS 0.000339430 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 8 7 10 9 11 ITU= 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.01283 0.01377 0.01647 0.01931 Eigenvalues --- 0.02017 0.02175 0.02358 0.03473 0.03516 Eigenvalues --- 0.05318 0.09879 0.09943 0.10257 0.12333 Eigenvalues --- 0.12526 0.15827 0.15999 0.16000 0.21916 Eigenvalues --- 0.22000 0.22340 0.27510 0.30034 0.31396 Eigenvalues --- 0.31528 0.32500 0.32519 0.32534 0.34889 Eigenvalues --- 0.34951 0.35056 0.35067 0.37303 0.42828 Eigenvalues --- 0.54278 RFO step: Lambda=-5.06385428D-04 EMin= 3.06203064D-05 Quartic linear search produced a step of -0.00950. Iteration 1 RMS(Cart)= 0.09517358 RMS(Int)= 0.01391740 Iteration 2 RMS(Cart)= 0.01298009 RMS(Int)= 0.00160543 Iteration 3 RMS(Cart)= 0.00014362 RMS(Int)= 0.00159940 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00159940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05765 -0.00011 0.00000 0.00049 0.00050 2.05814 R2 2.52966 0.00123 0.00001 0.01604 0.01686 2.54651 R3 2.85524 0.00015 -0.00001 0.00240 0.00173 2.85697 R4 2.05504 0.00007 0.00000 0.00031 0.00031 2.05535 R5 2.77500 -0.00110 -0.00001 -0.00672 -0.00519 2.76980 R6 2.05504 0.00007 0.00000 0.00031 0.00031 2.05535 R7 2.52965 0.00123 0.00001 0.01605 0.01686 2.54652 R8 2.05765 -0.00011 0.00000 0.00050 0.00050 2.05814 R9 2.85524 0.00015 -0.00001 0.00240 0.00173 2.85697 R10 2.07611 0.00013 0.00000 -0.00596 -0.00596 2.07015 R11 2.07806 0.00011 0.00000 -0.00283 -0.00283 2.07523 R12 2.95281 -0.00121 0.00000 0.00848 0.00693 2.95974 R13 2.07806 0.00011 0.00000 -0.00282 -0.00281 2.07524 R14 2.07611 0.00013 0.00000 -0.00597 -0.00597 2.07014 A1 2.09906 0.00006 0.00000 0.01181 0.01348 2.11254 A2 2.03513 -0.00031 0.00000 -0.00713 -0.00545 2.02968 A3 2.14891 0.00025 0.00000 -0.00511 -0.00898 2.13993 A4 2.09724 0.00055 -0.00001 0.01431 0.01504 2.11228 A5 2.11818 -0.00027 0.00000 0.00045 -0.00107 2.11711 A6 2.06776 -0.00028 0.00001 -0.01482 -0.01407 2.05368 A7 2.06776 -0.00028 0.00001 -0.01481 -0.01407 2.05368 A8 2.11818 -0.00027 0.00000 0.00045 -0.00107 2.11711 A9 2.09724 0.00055 -0.00001 0.01431 0.01504 2.11228 A10 2.09906 0.00006 0.00000 0.01181 0.01349 2.11254 A11 2.14891 0.00025 0.00000 -0.00511 -0.00898 2.13993 A12 2.03513 -0.00031 0.00000 -0.00713 -0.00545 2.02968 A13 1.89059 0.00025 0.00000 0.00827 0.01041 1.90100 A14 1.88594 0.00024 0.00000 -0.00246 -0.00031 1.88563 A15 2.01437 0.00001 0.00000 -0.00439 -0.01093 2.00344 A16 1.82895 -0.00010 0.00000 -0.02636 -0.02719 1.80176 A17 1.91543 -0.00023 0.00000 0.00614 0.00821 1.92364 A18 1.91917 -0.00018 0.00000 0.01627 0.01789 1.93706 A19 2.01437 0.00001 0.00000 -0.00439 -0.01092 2.00344 A20 1.88592 0.00024 0.00000 -0.00244 -0.00028 1.88563 A21 1.89061 0.00025 0.00000 0.00825 0.01039 1.90100 A22 1.91914 -0.00018 0.00000 0.01628 0.01790 1.93705 A23 1.91545 -0.00023 0.00000 0.00613 0.00820 1.92365 A24 1.82895 -0.00010 0.00000 -0.02636 -0.02719 1.80177 D1 -0.00357 -0.00001 0.00000 -0.00957 -0.00958 -0.01314 D2 3.13311 0.00000 0.00000 -0.02103 -0.02097 3.11214 D3 -3.13066 0.00000 0.00000 0.02662 0.02663 -3.10403 D4 0.00602 0.00001 0.00000 0.01516 0.01524 0.02126 D5 3.09060 -0.00011 0.00000 -0.13496 -0.13474 2.95587 D6 -1.03657 -0.00015 0.00000 -0.11860 -0.11921 -1.15578 D7 0.93575 -0.00001 0.00000 -0.14641 -0.14589 0.78987 D8 -0.06500 -0.00011 0.00000 -0.16977 -0.16919 -0.23418 D9 2.09101 -0.00015 0.00000 -0.15341 -0.15366 1.93736 D10 -2.21985 -0.00002 0.00000 -0.18122 -0.18034 -2.40019 D11 -3.11914 0.00004 0.00000 0.06100 0.06087 -3.05827 D12 0.02736 0.00003 0.00000 0.07213 0.07175 0.09911 D13 0.01761 0.00005 0.00000 0.04981 0.04993 0.06755 D14 -3.11906 0.00004 0.00000 0.06094 0.06081 -3.05826 D15 3.13300 0.00000 0.00000 -0.02092 -0.02086 3.11214 D16 0.00589 0.00001 0.00000 0.01528 0.01536 0.02125 D17 -0.00360 -0.00001 0.00000 -0.00952 -0.00953 -0.01313 D18 -3.13070 0.00000 0.00000 0.02667 0.02668 -3.10402 D19 -2.21968 -0.00002 0.00000 -0.18136 -0.18048 -2.40016 D20 2.09118 -0.00015 0.00000 -0.15355 -0.15380 1.93738 D21 -0.06488 -0.00011 0.00000 -0.16988 -0.16930 -0.23417 D22 0.93591 -0.00001 0.00000 -0.14655 -0.14602 0.78988 D23 -1.03642 -0.00015 0.00000 -0.11873 -0.11934 -1.15576 D24 3.09071 -0.00011 0.00000 -0.13506 -0.13484 2.95587 D25 0.08942 0.00013 0.00000 0.23418 0.23392 0.32334 D26 -2.04898 -0.00005 0.00000 0.22770 0.22817 -1.82081 D27 2.23112 0.00030 0.00000 0.24680 0.24618 2.47730 D28 2.23108 0.00030 0.00000 0.24684 0.24622 2.47730 D29 0.09267 0.00011 0.00000 0.24035 0.24047 0.33314 D30 -1.91041 0.00046 -0.00001 0.25945 0.25848 -1.65193 D31 -2.04903 -0.00005 0.00000 0.22774 0.22821 -1.82081 D32 2.09575 -0.00024 0.00000 0.22125 0.22246 2.31822 D33 0.09267 0.00011 0.00000 0.24035 0.24047 0.33314 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.339488 0.001800 NO RMS Displacement 0.104312 0.001200 NO Predicted change in Energy=-4.324853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129512 -1.432325 0.071467 2 1 0 0.135659 -2.519155 0.141829 3 6 0 1.279496 -0.729894 0.065576 4 1 0 2.242239 -1.229970 0.143164 5 6 0 1.279467 0.729938 -0.065628 6 1 0 2.242188 1.230052 -0.143250 7 6 0 0.129455 1.432328 -0.071464 8 1 0 0.135558 2.519158 -0.141824 9 6 0 -1.225173 0.778791 0.081962 10 1 0 -1.922013 1.234337 -0.630052 11 1 0 -1.635453 1.071596 1.057617 12 6 0 -1.225146 -0.778838 -0.081910 13 1 0 -1.635451 -1.071643 -1.057561 14 1 0 -1.921940 -1.234415 0.630119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089122 0.000000 3 C 1.347556 2.125002 0.000000 4 H 2.123606 2.469753 1.087644 0.000000 5 C 2.452871 3.450789 1.465717 2.193573 0.000000 6 H 3.405548 4.309906 2.193575 2.476639 1.087644 7 C 2.868216 3.957239 2.452871 3.405547 1.347558 8 H 3.957240 5.046291 3.450790 4.309905 2.125004 9 C 2.593129 3.568178 2.923998 4.007719 2.509460 10 H 3.436854 4.349541 3.819916 4.900169 3.289752 11 H 3.218263 4.107188 3.567414 4.601079 3.142479 12 C 1.511842 2.220484 2.509458 3.503846 2.923997 13 H 2.126003 2.582761 3.142475 4.062424 3.567405 14 H 2.135349 2.474407 3.289748 4.192556 3.819916 6 7 8 9 10 6 H 0.000000 7 C 2.123607 0.000000 8 H 2.469754 1.089123 0.000000 9 C 3.503847 1.511842 2.220483 0.000000 10 H 4.192560 2.135355 2.474415 1.095478 0.000000 11 H 4.062424 2.125995 2.582746 1.098165 1.719543 12 C 4.007718 2.593126 3.568176 1.566225 2.199762 13 H 4.601071 3.218253 4.107177 2.211549 2.362716 14 H 4.900169 3.436853 4.349541 2.199764 2.771780 11 12 13 14 11 H 0.000000 12 C 2.211555 0.000000 13 H 3.011221 1.098172 0.000000 14 H 2.362735 1.095471 1.719545 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.133026 -1.433655 0.035882 2 1 0 0.139190 -2.521896 0.079238 3 6 0 1.282997 -0.731274 0.047456 4 1 0 2.245748 -1.233106 0.112623 5 6 0 1.282945 0.731366 -0.047460 6 1 0 2.245658 1.233270 -0.112622 7 6 0 0.132921 1.433664 -0.035877 8 1 0 0.139006 2.521906 -0.079230 9 6 0 -1.221698 0.776496 0.101249 10 1 0 -1.918533 1.249568 -0.599248 11 1 0 -1.632003 1.044978 1.083865 12 6 0 -1.221641 -0.776584 -0.101248 13 1 0 -1.631923 -1.045082 -1.083876 14 1 0 -1.918440 -1.249713 0.599236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9873591 4.9482170 2.5713297 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.8377339727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.14D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004077 -0.000002 -0.000008 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416376830 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0104 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 0.004929685 0.003888896 0.000123061 2 1 0.001400082 0.000507171 0.000459650 3 6 -0.006443746 -0.003477837 -0.000484224 4 1 -0.000806459 -0.001295183 0.000273822 5 6 -0.006446111 0.003478767 0.000485177 6 1 -0.000806532 0.001294866 -0.000274023 7 6 0.004931383 -0.003888735 -0.000124400 8 1 0.001400260 -0.000507542 -0.000459501 9 6 0.000927258 -0.003661265 -0.001342625 10 1 -0.000927635 -0.001176060 -0.002849381 11 1 0.000921360 -0.002209545 0.003647750 12 6 0.000927983 0.003661956 0.001336435 13 1 0.000922991 0.002209568 -0.003643793 14 1 -0.000930519 0.001174941 0.002852051 ------------------------------------------------------------------- Cartesian Forces: Max 0.006446111 RMS 0.002615054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008280128 RMS 0.001954234 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 12 DE= -4.27D-04 DEPred=-4.32D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-01 DXNew= 9.3284D-01 2.7033D+00 Trust test= 9.88D-01 RLast= 9.01D-01 DXMaxT set to 9.33D-01 ITU= 1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.01287 0.01427 0.01663 0.02020 Eigenvalues --- 0.02031 0.02368 0.03483 0.03511 0.05267 Eigenvalues --- 0.05817 0.09925 0.09963 0.11983 0.12487 Eigenvalues --- 0.12529 0.15787 0.15981 0.15999 0.21581 Eigenvalues --- 0.21999 0.23038 0.29248 0.30419 0.31349 Eigenvalues --- 0.32494 0.32519 0.32534 0.34563 0.34951 Eigenvalues --- 0.35002 0.35067 0.35261 0.35887 0.54208 Eigenvalues --- 1.20314 RFO step: Lambda=-5.86925542D-04 EMin= 9.06384541D-05 Quartic linear search produced a step of 0.14885. Iteration 1 RMS(Cart)= 0.07730503 RMS(Int)= 0.00319485 Iteration 2 RMS(Cart)= 0.00372628 RMS(Int)= 0.00113320 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00113320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00047 0.00007 -0.00047 -0.00040 2.05774 R2 2.54651 -0.00828 0.00251 0.00346 0.00655 2.55306 R3 2.85697 -0.00096 0.00026 0.00248 0.00225 2.85922 R4 2.05535 -0.00010 0.00005 0.00026 0.00030 2.05565 R5 2.76980 0.00076 -0.00077 -0.00277 -0.00244 2.76736 R6 2.05535 -0.00010 0.00005 0.00025 0.00030 2.05565 R7 2.54652 -0.00828 0.00251 0.00346 0.00655 2.55306 R8 2.05814 -0.00047 0.00007 -0.00047 -0.00040 2.05775 R9 2.85697 -0.00096 0.00026 0.00248 0.00226 2.85922 R10 2.07015 0.00195 -0.00089 -0.00188 -0.00277 2.06738 R11 2.07523 0.00231 -0.00042 0.00054 0.00012 2.07535 R12 2.95974 -0.00748 0.00103 -0.00866 -0.00872 2.95101 R13 2.07524 0.00230 -0.00042 0.00054 0.00012 2.07537 R14 2.07014 0.00196 -0.00089 -0.00188 -0.00277 2.06737 A1 2.11254 -0.00127 0.00201 0.00436 0.00756 2.12011 A2 2.02968 0.00169 -0.00081 -0.00026 0.00011 2.02979 A3 2.13993 -0.00042 -0.00134 -0.00494 -0.00901 2.13092 A4 2.11228 -0.00167 0.00224 0.00589 0.00865 2.12093 A5 2.11711 0.00018 -0.00016 -0.00314 -0.00436 2.11276 A6 2.05368 0.00149 -0.00210 -0.00284 -0.00442 2.04926 A7 2.05368 0.00149 -0.00209 -0.00284 -0.00442 2.04926 A8 2.11711 0.00018 -0.00016 -0.00314 -0.00436 2.11275 A9 2.11228 -0.00167 0.00224 0.00589 0.00865 2.12093 A10 2.11254 -0.00127 0.00201 0.00436 0.00756 2.12010 A11 2.13993 -0.00042 -0.00134 -0.00494 -0.00901 2.13092 A12 2.02968 0.00169 -0.00081 -0.00027 0.00011 2.02979 A13 1.90100 0.00064 0.00155 0.01200 0.01512 1.91613 A14 1.88563 0.00069 -0.00005 0.00241 0.00382 1.88945 A15 2.00344 0.00021 -0.00163 -0.01106 -0.01726 1.98618 A16 1.80176 0.00189 -0.00405 -0.00158 -0.00625 1.79552 A17 1.92364 -0.00149 0.00122 -0.00225 0.00053 1.92417 A18 1.93706 -0.00170 0.00266 0.00177 0.00554 1.94260 A19 2.00344 0.00021 -0.00163 -0.01106 -0.01726 1.98618 A20 1.88563 0.00069 -0.00004 0.00240 0.00382 1.88945 A21 1.90100 0.00064 0.00155 0.01201 0.01513 1.91613 A22 1.93705 -0.00170 0.00267 0.00176 0.00553 1.94257 A23 1.92365 -0.00149 0.00122 -0.00223 0.00054 1.92419 A24 1.80177 0.00189 -0.00405 -0.00158 -0.00625 1.79552 D1 -0.01314 -0.00004 -0.00143 -0.00575 -0.00721 -0.02035 D2 3.11214 0.00004 -0.00312 -0.01209 -0.01513 3.09702 D3 -3.10403 -0.00012 0.00396 0.01497 0.01880 -3.08523 D4 0.02126 -0.00005 0.00227 0.00863 0.01088 0.03214 D5 2.95587 -0.00017 -0.02006 -0.07819 -0.09805 2.85782 D6 -1.15578 -0.00171 -0.01774 -0.08187 -0.10008 -1.25585 D7 0.78987 0.00114 -0.02172 -0.07669 -0.09801 0.69186 D8 -0.23418 -0.00016 -0.02518 -0.09785 -0.12256 -0.35674 D9 1.93736 -0.00170 -0.02287 -0.10154 -0.12459 1.81277 D10 -2.40019 0.00115 -0.02684 -0.09636 -0.12252 -2.52271 D11 -3.05827 0.00007 0.00906 0.03540 0.04427 -3.01400 D12 0.09911 0.00003 0.01068 0.04151 0.05180 0.15091 D13 0.06755 0.00012 0.00743 0.02934 0.03678 0.10433 D14 -3.05826 0.00007 0.00905 0.03545 0.04431 -3.01395 D15 3.11214 0.00004 -0.00310 -0.01215 -0.01517 3.09697 D16 0.02125 -0.00005 0.00229 0.00856 0.01082 0.03207 D17 -0.01313 -0.00004 -0.00142 -0.00576 -0.00721 -0.02034 D18 -3.10402 -0.00012 0.00397 0.01495 0.01879 -3.08524 D19 -2.40016 0.00115 -0.02686 -0.09627 -0.12245 -2.52261 D20 1.93738 -0.00170 -0.02289 -0.10144 -0.12451 1.81287 D21 -0.23417 -0.00016 -0.02520 -0.09779 -0.12251 -0.35668 D22 0.78988 0.00114 -0.02174 -0.07661 -0.09794 0.69194 D23 -1.15576 -0.00171 -0.01776 -0.08179 -0.10001 -1.25577 D24 2.95587 -0.00017 -0.02007 -0.07813 -0.09800 2.85787 D25 0.32334 0.00022 0.03482 0.13494 0.16936 0.49270 D26 -1.82081 0.00050 0.03396 0.13869 0.17289 -1.64792 D27 2.47730 0.00004 0.03664 0.14090 0.17701 2.65431 D28 2.47730 0.00004 0.03665 0.14087 0.17699 2.65429 D29 0.33314 0.00031 0.03579 0.14462 0.18053 0.51367 D30 -1.65193 -0.00015 0.03847 0.14683 0.18464 -1.46729 D31 -1.82081 0.00050 0.03397 0.13866 0.17287 -1.64794 D32 2.31822 0.00077 0.03311 0.14240 0.17641 2.49463 D33 0.33314 0.00031 0.03579 0.14461 0.18053 0.51367 Item Value Threshold Converged? Maximum Force 0.008280 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.258767 0.001800 NO RMS Displacement 0.077751 0.001200 NO Predicted change in Energy=-4.426533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121781 -1.427445 0.110935 2 1 0 0.116467 -2.510899 0.219682 3 6 0 1.275895 -0.725178 0.101068 4 1 0 2.240241 -1.214247 0.220078 5 6 0 1.275864 0.725217 -0.101149 6 1 0 2.240185 1.214328 -0.220190 7 6 0 0.121723 1.427447 -0.110914 8 1 0 0.116368 2.510907 -0.219616 9 6 0 -1.220834 0.770747 0.124799 10 1 0 -1.983203 1.254287 -0.493137 11 1 0 -1.546079 1.009575 1.146210 12 6 0 -1.220808 -0.770795 -0.124740 13 1 0 -1.546054 -1.009605 -1.146165 14 1 0 -1.983146 -1.254380 0.493185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088912 0.000000 3 C 1.351020 2.132403 0.000000 4 H 2.131956 2.488317 1.087803 0.000000 5 C 2.451701 3.452475 1.464424 2.189688 0.000000 6 H 3.402387 4.310566 2.189690 2.468160 1.087803 7 C 2.863498 3.952201 2.451702 3.402385 1.351023 8 H 3.952203 5.040984 3.452476 4.310562 2.132406 9 C 2.575821 3.544937 2.910672 3.991030 2.507314 10 H 3.462304 4.369595 3.859156 4.943665 3.324919 11 H 3.129316 4.002031 3.473503 4.487686 3.098407 12 C 1.513036 2.221462 2.507309 3.506339 2.910666 13 H 2.129921 2.623624 3.098369 4.030451 3.473454 14 H 2.146342 2.462117 3.324929 4.232398 3.859168 6 7 8 9 10 6 H 0.000000 7 C 2.131957 0.000000 8 H 2.488316 1.088913 0.000000 9 C 3.506342 1.513035 2.221461 0.000000 10 H 4.232387 2.146344 2.462134 1.094013 0.000000 11 H 4.030480 2.129916 2.623587 1.098228 1.714183 12 C 3.991027 2.575820 3.544941 1.561608 2.194976 13 H 4.487640 3.129289 4.002018 2.211508 2.396404 14 H 4.943677 3.462312 4.369603 2.194986 2.695597 11 12 13 14 11 H 0.000000 12 C 2.211523 0.000000 13 H 3.054844 1.098237 0.000000 14 H 2.396447 1.094004 1.714186 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.126901 -1.430721 0.054105 2 1 0 0.121618 -2.517642 0.119697 3 6 0 1.280994 -0.728583 0.072191 4 1 0 2.245352 -1.221968 0.171689 5 6 0 1.280923 0.728704 -0.072210 6 1 0 2.245232 1.222189 -0.171690 7 6 0 0.126762 1.430733 -0.054080 8 1 0 0.121376 2.517658 -0.119627 9 6 0 -1.215781 0.765142 0.155309 10 1 0 -1.978151 1.272843 -0.442936 11 1 0 -1.541057 0.963169 1.185399 12 6 0 -1.215702 -0.765261 -0.155312 13 1 0 -1.540918 -0.963288 -1.185431 14 1 0 -1.978039 -1.273050 0.442883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0069397 4.9484457 2.5932266 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0607416343 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.26D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003520 0.000001 -0.000006 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416957364 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0105 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 0.005757393 0.003945883 -0.000478653 2 1 0.002312940 0.000478204 0.000784672 3 6 -0.008950006 -0.004773642 -0.000662759 4 1 -0.001328035 -0.001969968 0.000507552 5 6 -0.008952659 0.004775121 0.000665590 6 1 -0.001328121 0.001969625 -0.000508015 7 6 0.005759512 -0.003946929 0.000476325 8 1 0.002312899 -0.000478696 -0.000785142 9 6 0.001259834 -0.004618262 -0.002772454 10 1 -0.000946411 -0.000730004 -0.004109173 11 1 0.001894379 -0.003112654 0.004500041 12 6 0.001262706 0.004620044 0.002763678 13 1 0.001895810 0.003112476 -0.004494346 14 1 -0.000950241 0.000728801 0.004112682 ------------------------------------------------------------------- Cartesian Forces: Max 0.008952659 RMS 0.003428489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011220798 RMS 0.002613468 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.81D-04 DEPred=-4.43D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 1.5688D+00 1.9954D+00 Trust test= 1.31D+00 RLast= 6.65D-01 DXMaxT set to 1.57D+00 ITU= 1 1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326243 trying DSYEV. Eigenvalues --- 0.00023 0.01294 0.01446 0.01676 0.02028 Eigenvalues --- 0.02032 0.02375 0.03575 0.03589 0.05282 Eigenvalues --- 0.05649 0.07875 0.09782 0.09974 0.12367 Eigenvalues --- 0.12682 0.15874 0.15956 0.15997 0.21183 Eigenvalues --- 0.21999 0.22247 0.25183 0.30290 0.31291 Eigenvalues --- 0.32353 0.32519 0.32534 0.32596 0.34925 Eigenvalues --- 0.34951 0.35029 0.35067 0.36651 0.54096 Eigenvalues --- 0.75289 RFO step: Lambda=-2.15636399D-03 EMin= 2.25602672D-04 Quartic linear search produced a step of 0.53586. Iteration 1 RMS(Cart)= 0.07778882 RMS(Int)= 0.00330543 Iteration 2 RMS(Cart)= 0.00365706 RMS(Int)= 0.00134276 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00134276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 -0.00041 -0.00021 -0.00289 -0.00310 2.05464 R2 2.55306 -0.01122 0.00351 -0.01714 -0.01297 2.54008 R3 2.85922 -0.00184 0.00121 0.00492 0.00545 2.86468 R4 2.05565 -0.00024 0.00016 0.00050 0.00066 2.05631 R5 2.76736 0.00205 -0.00131 -0.00380 -0.00375 2.76361 R6 2.05565 -0.00024 0.00016 0.00050 0.00066 2.05631 R7 2.55306 -0.01122 0.00351 -0.01715 -0.01297 2.54009 R8 2.05775 -0.00041 -0.00021 -0.00289 -0.00310 2.05464 R9 2.85922 -0.00184 0.00121 0.00492 0.00546 2.86468 R10 2.06738 0.00266 -0.00148 0.00447 0.00298 2.07037 R11 2.07535 0.00295 0.00006 0.00738 0.00745 2.08279 R12 2.95101 -0.00847 -0.00468 -0.04806 -0.05387 2.89714 R13 2.07537 0.00294 0.00007 0.00737 0.00743 2.08280 R14 2.06737 0.00266 -0.00149 0.00448 0.00299 2.07036 A1 2.12011 -0.00169 0.00405 -0.01106 -0.00558 2.11452 A2 2.02979 0.00323 0.00006 0.00677 0.00828 2.03807 A3 2.13092 -0.00153 -0.00483 0.00363 -0.00448 2.12644 A4 2.12093 -0.00287 0.00464 -0.00586 -0.00064 2.12029 A5 2.11276 0.00081 -0.00234 -0.00823 -0.01173 2.10103 A6 2.04926 0.00206 -0.00237 0.01400 0.01218 2.06143 A7 2.04926 0.00206 -0.00237 0.01399 0.01217 2.06143 A8 2.11275 0.00081 -0.00234 -0.00822 -0.01172 2.10104 A9 2.12093 -0.00287 0.00464 -0.00586 -0.00065 2.12028 A10 2.12010 -0.00169 0.00405 -0.01107 -0.00559 2.11451 A11 2.13092 -0.00153 -0.00483 0.00364 -0.00445 2.12647 A12 2.02979 0.00323 0.00006 0.00676 0.00827 2.03806 A13 1.91613 0.00007 0.00810 0.02140 0.03096 1.94709 A14 1.88945 0.00058 0.00205 0.01484 0.01755 1.90700 A15 1.98618 0.00074 -0.00925 -0.01040 -0.02494 1.96125 A16 1.79552 0.00266 -0.00335 0.03620 0.03139 1.82691 A17 1.92417 -0.00142 0.00028 -0.02956 -0.02746 1.89671 A18 1.94260 -0.00243 0.00297 -0.02685 -0.02242 1.92018 A19 1.98618 0.00075 -0.00925 -0.01042 -0.02496 1.96122 A20 1.88945 0.00058 0.00204 0.01478 0.01748 1.90693 A21 1.91613 0.00007 0.00811 0.02146 0.03103 1.94717 A22 1.94257 -0.00243 0.00296 -0.02690 -0.02247 1.92010 A23 1.92419 -0.00142 0.00029 -0.02950 -0.02739 1.89680 A24 1.79552 0.00266 -0.00335 0.03620 0.03139 1.82691 D1 -0.02035 0.00001 -0.00386 -0.00399 -0.00810 -0.02845 D2 3.09702 0.00021 -0.00811 -0.00797 -0.01614 3.08088 D3 -3.08523 -0.00033 0.01007 0.00658 0.01608 -3.06915 D4 0.03214 -0.00013 0.00583 0.00259 0.00804 0.04017 D5 2.85782 0.00002 -0.05254 -0.03916 -0.09165 2.76618 D6 -1.25585 -0.00217 -0.05363 -0.07015 -0.12487 -1.38073 D7 0.69186 0.00129 -0.05252 -0.00936 -0.06103 0.63083 D8 -0.35674 0.00015 -0.06567 -0.04995 -0.11537 -0.47211 D9 1.81277 -0.00204 -0.06676 -0.08094 -0.14859 1.66417 D10 -2.52271 0.00142 -0.06565 -0.02014 -0.08475 -2.60746 D11 -3.01400 0.00007 0.02372 0.01727 0.04049 -2.97352 D12 0.15091 -0.00006 0.02776 0.02157 0.04866 0.19957 D13 0.10433 0.00020 0.01971 0.01319 0.03255 0.13688 D14 -3.01395 0.00007 0.02374 0.01749 0.04073 -2.97322 D15 3.09697 0.00021 -0.00813 -0.00829 -0.01648 3.08049 D16 0.03207 -0.00013 0.00580 0.00225 0.00767 0.03975 D17 -0.02034 0.00001 -0.00386 -0.00407 -0.00818 -0.02852 D18 -3.08524 -0.00033 0.01007 0.00647 0.01597 -3.06927 D19 -2.52261 0.00141 -0.06562 -0.01971 -0.08428 -2.60689 D20 1.81287 -0.00205 -0.06672 -0.08050 -0.14812 1.66475 D21 -0.35668 0.00015 -0.06565 -0.04963 -0.11502 -0.47170 D22 0.69194 0.00129 -0.05248 -0.00894 -0.06058 0.63135 D23 -1.25577 -0.00217 -0.05359 -0.06974 -0.12442 -1.38019 D24 2.85787 0.00002 -0.05252 -0.03887 -0.09133 2.76654 D25 0.49270 0.00019 0.09075 0.06579 0.15550 0.64820 D26 -1.64792 0.00075 0.09265 0.07481 0.16730 -1.48062 D27 2.65431 -0.00027 0.09485 0.06344 0.15749 2.81180 D28 2.65429 -0.00027 0.09484 0.06332 0.15736 2.81165 D29 0.51367 0.00029 0.09674 0.07234 0.16916 0.68283 D30 -1.46729 -0.00073 0.09894 0.06097 0.15935 -1.30794 D31 -1.64794 0.00075 0.09263 0.07468 0.16716 -1.48079 D32 2.49463 0.00130 0.09453 0.08370 0.17896 2.67358 D33 0.51367 0.00029 0.09674 0.07233 0.16915 0.68282 Item Value Threshold Converged? Maximum Force 0.011221 0.000450 NO RMS Force 0.002613 0.000300 NO Maximum Displacement 0.217281 0.001800 NO RMS Displacement 0.078540 0.001200 NO Predicted change in Energy=-1.611613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114211 -1.407830 0.149346 2 1 0 0.104398 -2.485279 0.294817 3 6 0 1.268028 -0.718425 0.136042 4 1 0 2.225587 -1.209930 0.295982 5 6 0 1.267978 0.718431 -0.136305 6 1 0 2.225502 1.209985 -0.296306 7 6 0 0.114158 1.407845 -0.149200 8 1 0 0.104337 2.485342 -0.294317 9 6 0 -1.214688 0.748843 0.163709 10 1 0 -2.038407 1.226347 -0.378321 11 1 0 -1.454921 0.902357 1.228367 12 6 0 -1.214655 -0.748905 -0.163626 13 1 0 -1.454681 -0.902324 -1.228347 14 1 0 -2.038447 -1.226499 0.378205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087269 0.000000 3 C 1.344154 2.121560 0.000000 4 H 2.125695 2.475068 1.088154 0.000000 5 C 2.435931 3.435629 1.462439 2.196011 0.000000 6 H 3.392508 4.301568 2.196007 2.491343 1.088153 7 C 2.831458 3.918375 2.435939 3.392501 1.344157 8 H 3.918383 5.005413 3.435623 4.301533 2.121557 9 C 2.533263 3.495244 2.884011 3.961033 2.500913 10 H 3.442540 4.338306 3.870299 4.956993 3.353913 11 H 2.993898 3.844355 3.351799 4.344794 3.051284 12 C 1.515921 2.228243 2.500888 3.501293 2.883970 13 H 2.148254 2.693790 3.050987 3.995320 3.351459 14 H 2.172371 2.486618 3.354036 4.264860 3.870390 6 7 8 9 10 6 H 0.000000 7 C 2.125691 0.000000 8 H 2.475052 1.087270 0.000000 9 C 3.501311 1.515925 2.228238 0.000000 10 H 4.264730 2.172321 2.486661 1.095591 0.000000 11 H 3.995594 2.148306 2.693640 1.102168 1.739790 12 C 3.961001 2.533283 3.495307 1.533101 2.150879 13 H 4.344456 2.993777 3.844377 2.172964 2.365273 14 H 4.957084 3.442621 4.338384 2.150945 2.566862 11 12 13 14 11 H 0.000000 12 C 2.173025 0.000000 13 H 3.048330 1.102171 0.000000 14 H 2.365439 1.095588 1.739794 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.121471 -1.414206 0.065415 2 1 0 0.111709 -2.498397 0.146588 3 6 0 1.275251 -0.725170 0.093178 4 1 0 2.232829 -1.225264 0.223677 5 6 0 1.275138 0.725333 -0.093286 6 1 0 2.232644 1.225576 -0.223732 7 6 0 0.121282 1.414236 -0.065248 8 1 0 0.111410 2.498453 -0.146066 9 6 0 -1.207546 0.737733 0.207862 10 1 0 -2.031262 1.246566 -0.304876 11 1 0 -1.447845 0.827683 1.279748 12 6 0 -1.207413 -0.737912 -0.207916 13 1 0 -1.447373 -0.827788 -1.279887 14 1 0 -2.031209 -1.246908 0.304524 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1155262 4.9593685 2.6496352 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2813893165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005758 0.000007 -0.000011 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418046552 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0101 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 -0.002984096 -0.004045891 -0.002022754 2 1 0.001873159 -0.000702977 0.001401355 3 6 -0.002786374 -0.001732513 -0.001055730 4 1 -0.001278714 -0.001195071 0.000617734 5 6 -0.002782530 0.001735175 0.001064318 6 1 -0.001278594 0.001196165 -0.000617496 7 6 -0.002983648 0.004034181 0.002019322 8 1 0.001870982 0.000702615 -0.001407250 9 6 0.001449565 0.001529228 -0.001812919 10 1 0.001079981 0.002918299 -0.001215405 11 1 0.002640956 -0.000053409 0.001294253 12 6 0.001459089 -0.001523852 0.001804891 13 1 0.002638214 0.000052444 -0.001291010 14 1 0.001082011 -0.002914394 0.001220692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004045891 RMS 0.001928799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006741859 RMS 0.001954999 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.09D-03 DEPred=-1.61D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-01 DXNew= 2.6385D+00 1.9090D+00 Trust test= 6.76D-01 RLast= 6.36D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.01302 0.01464 0.01679 0.02022 Eigenvalues --- 0.02036 0.02374 0.03758 0.03892 0.05164 Eigenvalues --- 0.05456 0.09142 0.09398 0.09564 0.12123 Eigenvalues --- 0.12710 0.15746 0.15921 0.15995 0.20763 Eigenvalues --- 0.22000 0.23772 0.28134 0.30235 0.31215 Eigenvalues --- 0.32058 0.32518 0.32524 0.32534 0.34925 Eigenvalues --- 0.34951 0.35050 0.35067 0.40475 0.53910 Eigenvalues --- 0.57485 RFO step: Lambda=-9.40695124D-04 EMin= 2.76202672D-04 Quartic linear search produced a step of -0.09253. Iteration 1 RMS(Cart)= 0.04645778 RMS(Int)= 0.00115656 Iteration 2 RMS(Cart)= 0.00132966 RMS(Int)= 0.00020839 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00020839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 0.00087 0.00029 0.00102 0.00130 2.05594 R2 2.54008 -0.00247 0.00120 0.00293 0.00419 2.54427 R3 2.86468 -0.00347 -0.00050 -0.00312 -0.00359 2.86108 R4 2.05631 -0.00049 -0.00006 -0.00041 -0.00047 2.05584 R5 2.76361 0.00475 0.00035 0.00493 0.00532 2.76893 R6 2.05631 -0.00049 -0.00006 -0.00041 -0.00047 2.05584 R7 2.54009 -0.00247 0.00120 0.00293 0.00419 2.54428 R8 2.05464 0.00087 0.00029 0.00102 0.00130 2.05595 R9 2.86468 -0.00347 -0.00051 -0.00313 -0.00361 2.86108 R10 2.07037 0.00106 -0.00028 0.00003 -0.00025 2.07012 R11 2.08279 0.00067 -0.00069 0.00117 0.00048 2.08328 R12 2.89714 0.00674 0.00498 0.00729 0.01207 2.90921 R13 2.08280 0.00067 -0.00069 0.00117 0.00048 2.08329 R14 2.07036 0.00106 -0.00028 0.00002 -0.00026 2.07010 A1 2.11452 -0.00001 0.00052 0.00175 0.00240 2.11693 A2 2.03807 0.00409 -0.00077 0.01615 0.01548 2.05355 A3 2.12644 -0.00403 0.00041 -0.01761 -0.01741 2.10904 A4 2.12029 -0.00298 0.00006 -0.00369 -0.00353 2.11676 A5 2.10103 0.00242 0.00109 0.00150 0.00235 2.10338 A6 2.06143 0.00057 -0.00113 0.00237 0.00135 2.06279 A7 2.06143 0.00057 -0.00113 0.00238 0.00136 2.06279 A8 2.10104 0.00242 0.00108 0.00149 0.00234 2.10338 A9 2.12028 -0.00298 0.00006 -0.00369 -0.00353 2.11675 A10 2.11451 -0.00001 0.00052 0.00175 0.00240 2.11692 A11 2.12647 -0.00403 0.00041 -0.01759 -0.01740 2.10907 A12 2.03806 0.00408 -0.00077 0.01613 0.01546 2.05352 A13 1.94709 -0.00309 -0.00286 0.00209 -0.00062 1.94647 A14 1.90700 -0.00120 -0.00162 -0.00707 -0.00832 1.89868 A15 1.96125 0.00186 0.00231 -0.01293 -0.01132 1.94993 A16 1.82691 0.00105 -0.00290 0.00793 0.00496 1.83187 A17 1.89671 0.00210 0.00254 0.01411 0.01702 1.91373 A18 1.92018 -0.00079 0.00207 -0.00265 -0.00072 1.91946 A19 1.96122 0.00186 0.00231 -0.01290 -0.01129 1.94993 A20 1.90693 -0.00120 -0.00162 -0.00706 -0.00831 1.89862 A21 1.94717 -0.00309 -0.00287 0.00208 -0.00064 1.94653 A22 1.92010 -0.00079 0.00208 -0.00267 -0.00073 1.91936 A23 1.89680 0.00210 0.00253 0.01409 0.01700 1.91380 A24 1.82691 0.00106 -0.00290 0.00793 0.00497 1.83188 D1 -0.02845 0.00043 0.00075 0.00183 0.00273 -0.02572 D2 3.08088 0.00092 0.00149 0.00830 0.01003 3.09090 D3 -3.06915 -0.00033 -0.00149 -0.00258 -0.00403 -3.07318 D4 0.04017 0.00016 -0.00074 0.00388 0.00327 0.04344 D5 2.76618 0.00068 0.00848 -0.07107 -0.06240 2.70378 D6 -1.38073 0.00007 0.01155 -0.08819 -0.07653 -1.45725 D7 0.63083 -0.00114 0.00565 -0.08158 -0.07583 0.55500 D8 -0.47211 0.00121 0.01068 -0.06753 -0.05651 -0.52862 D9 1.66417 0.00060 0.01375 -0.08465 -0.07065 1.59353 D10 -2.60746 -0.00061 0.00784 -0.07804 -0.06995 -2.67741 D11 -2.97352 0.00032 -0.00375 0.03854 0.03484 -2.93868 D12 0.19957 -0.00009 -0.00450 0.03235 0.02777 0.22734 D13 0.13688 0.00072 -0.00301 0.04468 0.04183 0.17870 D14 -2.97322 0.00032 -0.00377 0.03848 0.03476 -2.93846 D15 3.08049 0.00092 0.00152 0.00833 0.01010 3.09059 D16 0.03975 0.00016 -0.00071 0.00399 0.00342 0.04317 D17 -0.02852 0.00043 0.00076 0.00181 0.00271 -0.02581 D18 -3.06927 -0.00033 -0.00148 -0.00254 -0.00397 -3.07324 D19 -2.60689 -0.00061 0.00780 -0.07815 -0.07011 -2.67700 D20 1.66475 0.00060 0.01371 -0.08475 -0.07080 1.59396 D21 -0.47170 0.00120 0.01064 -0.06763 -0.05665 -0.52835 D22 0.63135 -0.00114 0.00561 -0.08163 -0.07591 0.55544 D23 -1.38019 0.00007 0.01151 -0.08822 -0.07660 -1.45679 D24 2.76654 0.00068 0.00845 -0.07110 -0.06246 2.70409 D25 0.64820 0.00066 -0.01439 0.09876 0.08463 0.73283 D26 -1.48062 0.00149 -0.01548 0.11856 0.10332 -1.37730 D27 2.81180 -0.00050 -0.01457 0.10279 0.08829 2.90009 D28 2.81165 -0.00050 -0.01456 0.10279 0.08831 2.89996 D29 0.68283 0.00033 -0.01565 0.12259 0.10700 0.78983 D30 -1.30794 -0.00166 -0.01475 0.10682 0.09197 -1.21597 D31 -1.48079 0.00149 -0.01547 0.11858 0.10336 -1.37743 D32 2.67358 0.00232 -0.01656 0.13838 0.12205 2.79563 D33 0.68282 0.00033 -0.01565 0.12261 0.10701 0.78983 Item Value Threshold Converged? Maximum Force 0.006742 0.000450 NO RMS Force 0.001955 0.000300 NO Maximum Displacement 0.157814 0.001800 NO RMS Displacement 0.046625 0.001200 NO Predicted change in Energy=-5.624145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102707 -1.412729 0.165300 2 1 0 0.092830 -2.485968 0.343390 3 6 0 1.255115 -0.716672 0.151956 4 1 0 2.210182 -1.201599 0.342293 5 6 0 1.255066 0.716675 -0.152163 6 1 0 2.210094 1.201660 -0.342551 7 6 0 0.102647 1.412723 -0.165208 8 1 0 0.092750 2.486009 -0.343011 9 6 0 -1.210476 0.746600 0.187264 10 1 0 -2.057243 1.247222 -0.294809 11 1 0 -1.388885 0.863677 1.268836 12 6 0 -1.210440 -0.746657 -0.187186 13 1 0 -1.388704 -0.863628 -1.268798 14 1 0 -2.057243 -1.247352 0.294733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087959 0.000000 3 C 1.346372 2.125550 0.000000 4 H 2.125407 2.476446 1.087904 0.000000 5 C 2.441941 3.442860 1.465255 2.199206 0.000000 6 H 3.396177 4.307194 2.199209 2.498932 1.087905 7 C 2.844717 3.931737 2.441946 3.396166 1.346374 8 H 3.931748 5.019134 3.442855 4.307158 2.125546 9 C 2.527377 3.488908 2.867324 3.939596 2.488976 10 H 3.457228 4.355091 3.876622 4.961204 3.357561 11 H 2.936778 3.777837 3.276532 4.251721 3.005216 12 C 1.514019 2.237236 2.488951 3.491128 2.867278 13 H 2.140667 2.725083 3.004982 3.957502 3.276240 14 H 2.170135 2.481804 3.357636 4.267935 3.876661 6 7 8 9 10 6 H 0.000000 7 C 2.125402 0.000000 8 H 2.476429 1.087959 0.000000 9 C 3.491143 1.514017 2.237215 0.000000 10 H 4.267847 2.170095 2.481811 1.095460 0.000000 11 H 3.957708 2.140701 2.724932 1.102423 1.743215 12 C 3.939559 2.527370 3.488942 1.539490 2.168920 13 H 4.251434 2.936633 3.777811 2.178237 2.418944 14 H 4.961244 3.457262 4.355131 2.168964 2.563290 11 12 13 14 11 H 0.000000 12 C 2.178306 0.000000 13 H 3.069719 1.102427 0.000000 14 H 2.419095 1.095452 1.743221 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.114806 -1.420614 0.069934 2 1 0 0.105166 -2.503401 0.175449 3 6 0 1.267056 -0.724977 0.103484 4 1 0 2.222227 -1.221391 0.260828 5 6 0 1.266692 0.725576 -0.103559 6 1 0 2.221617 1.222480 -0.260856 7 6 0 0.114116 1.420668 -0.069824 8 1 0 0.103982 2.503479 -0.175050 9 6 0 -1.198867 0.732056 0.236991 10 1 0 -2.045732 1.263773 -0.210367 11 1 0 -1.377339 0.776096 1.323980 12 6 0 -1.198480 -0.732640 -0.237027 13 1 0 -1.376681 -0.776652 -1.324066 14 1 0 -2.045185 -1.264798 0.210090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0762750 5.0022199 2.6669130 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3671987322 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.44D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002652 -0.000002 -0.000087 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418661651 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0102 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 0.000202253 -0.001042577 -0.001629034 2 1 0.001494094 0.000007195 0.000763710 3 6 -0.003478016 -0.001566429 -0.000236153 4 1 -0.000785800 -0.000877488 0.000382586 5 6 -0.003476639 0.001568265 0.000241725 6 1 -0.000786002 0.000877477 -0.000382359 7 6 0.000204381 0.001039647 0.001629596 8 1 0.001493607 -0.000007650 -0.000769494 9 6 0.000519908 -0.001113436 -0.001800830 10 1 0.000585501 0.001219937 -0.001682128 11 1 0.001458401 -0.000854414 0.001146398 12 6 0.000527796 0.001117159 0.001791870 13 1 0.001455874 0.000852009 -0.001142805 14 1 0.000584643 -0.001219694 0.001686918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478016 RMS 0.001314988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003829174 RMS 0.001164175 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.15D-04 DEPred=-5.62D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 3.2106D+00 1.1820D+00 Trust test= 1.09D+00 RLast= 3.94D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.01252 0.01308 0.01677 0.02016 Eigenvalues --- 0.02037 0.02372 0.03369 0.03809 0.04456 Eigenvalues --- 0.05456 0.09037 0.09323 0.09485 0.11080 Eigenvalues --- 0.12029 0.15180 0.15927 0.15997 0.19195 Eigenvalues --- 0.20487 0.21999 0.27748 0.30055 0.31200 Eigenvalues --- 0.31463 0.32495 0.32519 0.32534 0.33723 Eigenvalues --- 0.34951 0.35004 0.35067 0.35078 0.53870 Eigenvalues --- 0.54040 RFO step: Lambda=-1.27357778D-03 EMin= 6.95702050D-04 Quartic linear search produced a step of 0.31376. Iteration 1 RMS(Cart)= 0.05340021 RMS(Int)= 0.00170470 Iteration 2 RMS(Cart)= 0.00192832 RMS(Int)= 0.00080390 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00080390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05594 0.00010 0.00041 0.00154 0.00195 2.05789 R2 2.54427 -0.00383 0.00131 -0.01970 -0.01796 2.52631 R3 2.86108 -0.00177 -0.00113 -0.00700 -0.00864 2.85244 R4 2.05584 -0.00023 -0.00015 -0.00123 -0.00137 2.05447 R5 2.76893 0.00204 0.00167 0.01002 0.01262 2.78155 R6 2.05584 -0.00023 -0.00015 -0.00123 -0.00137 2.05447 R7 2.54428 -0.00383 0.00131 -0.01971 -0.01797 2.52631 R8 2.05595 0.00010 0.00041 0.00154 0.00195 2.05789 R9 2.86108 -0.00177 -0.00113 -0.00702 -0.00866 2.85242 R10 2.07012 0.00085 -0.00008 0.00513 0.00505 2.07517 R11 2.08328 0.00080 0.00015 0.00266 0.00281 2.08608 R12 2.90921 0.00020 0.00379 0.02813 0.03129 2.94050 R13 2.08329 0.00079 0.00015 0.00264 0.00279 2.08608 R14 2.07010 0.00085 -0.00008 0.00513 0.00505 2.07516 A1 2.11693 -0.00057 0.00075 -0.02611 -0.02514 2.09179 A2 2.05355 0.00266 0.00486 0.02860 0.03375 2.08730 A3 2.10904 -0.00206 -0.00546 0.00234 -0.00532 2.10371 A4 2.11676 -0.00185 -0.00111 -0.03325 -0.03432 2.08245 A5 2.10338 0.00125 0.00074 0.01592 0.01636 2.11973 A6 2.06279 0.00060 0.00042 0.01775 0.01822 2.08100 A7 2.06279 0.00060 0.00043 0.01777 0.01823 2.08102 A8 2.10338 0.00125 0.00074 0.01591 0.01635 2.11973 A9 2.11675 -0.00185 -0.00111 -0.03325 -0.03432 2.08243 A10 2.11692 -0.00057 0.00075 -0.02611 -0.02514 2.09178 A11 2.10907 -0.00206 -0.00546 0.00235 -0.00531 2.10376 A12 2.05352 0.00266 0.00485 0.02859 0.03373 2.08725 A13 1.94647 -0.00148 -0.00019 -0.03554 -0.03474 1.91173 A14 1.89868 -0.00038 -0.00261 -0.02654 -0.02877 1.86990 A15 1.94993 0.00103 -0.00355 0.03569 0.02954 1.97947 A16 1.83187 0.00109 0.00156 0.04034 0.04137 1.87324 A17 1.91373 0.00074 0.00534 0.01318 0.01937 1.93311 A18 1.91946 -0.00104 -0.00023 -0.02815 -0.02722 1.89224 A19 1.94993 0.00104 -0.00354 0.03574 0.02960 1.97953 A20 1.89862 -0.00038 -0.00261 -0.02652 -0.02874 1.86988 A21 1.94653 -0.00149 -0.00020 -0.03557 -0.03478 1.91175 A22 1.91936 -0.00104 -0.00023 -0.02816 -0.02723 1.89213 A23 1.91380 0.00074 0.00533 0.01314 0.01932 1.93313 A24 1.83188 0.00109 0.00156 0.04034 0.04138 1.87326 D1 -0.02572 0.00024 0.00086 0.02176 0.02180 -0.00392 D2 3.09090 0.00045 0.00315 0.04200 0.04396 3.13486 D3 -3.07318 -0.00030 -0.00126 -0.04155 -0.04237 -3.11555 D4 0.04344 -0.00010 0.00103 -0.02131 -0.02021 0.02323 D5 2.70378 0.00044 -0.01958 0.06195 0.04158 2.74536 D6 -1.45725 -0.00045 -0.02401 0.03170 0.00659 -1.45066 D7 0.55500 -0.00019 -0.02379 0.04480 0.02090 0.57590 D8 -0.52862 0.00081 -0.01773 0.12020 0.10251 -0.42611 D9 1.59353 -0.00008 -0.02217 0.08995 0.06751 1.66104 D10 -2.67741 0.00018 -0.02195 0.10306 0.08182 -2.59558 D11 -2.93868 0.00015 0.01093 -0.01168 -0.00109 -2.93977 D12 0.22734 -0.00002 0.00871 -0.03073 -0.02268 0.20466 D13 0.17870 0.00031 0.01312 0.00722 0.02031 0.19901 D14 -2.93846 0.00015 0.01090 -0.01184 -0.00128 -2.93974 D15 3.09059 0.00045 0.00317 0.04210 0.04409 3.13468 D16 0.04317 -0.00009 0.00107 -0.02111 -0.01996 0.02320 D17 -0.02581 0.00024 0.00085 0.02170 0.02174 -0.00408 D18 -3.07324 -0.00030 -0.00124 -0.04151 -0.04231 -3.11555 D19 -2.67700 0.00017 -0.02200 0.10283 0.08155 -2.59545 D20 1.59396 -0.00009 -0.02221 0.08973 0.06725 1.66120 D21 -0.52835 0.00080 -0.01777 0.12002 0.10228 -0.42607 D22 0.55544 -0.00019 -0.02382 0.04468 0.02075 0.57618 D23 -1.45679 -0.00045 -0.02404 0.03157 0.00644 -1.45035 D24 2.70409 0.00044 -0.01960 0.06186 0.04148 2.74556 D25 0.73283 0.00013 0.02655 -0.15378 -0.12847 0.60436 D26 -1.37730 0.00063 0.03242 -0.12473 -0.09275 -1.47005 D27 2.90009 -0.00052 0.02770 -0.16489 -0.13791 2.76218 D28 2.89996 -0.00051 0.02771 -0.16486 -0.13787 2.76209 D29 0.78983 -0.00001 0.03357 -0.13580 -0.10215 0.68768 D30 -1.21597 -0.00116 0.02886 -0.17596 -0.14730 -1.36327 D31 -1.37743 0.00063 0.03243 -0.12467 -0.09269 -1.47012 D32 2.79563 0.00114 0.03829 -0.09562 -0.05696 2.73866 D33 0.78983 -0.00001 0.03358 -0.13578 -0.10212 0.68771 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.198263 0.001800 NO RMS Displacement 0.053192 0.001200 NO Predicted change in Energy=-8.352885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104941 -1.432609 0.127400 2 1 0 0.135880 -2.506045 0.308162 3 6 0 1.239414 -0.725377 0.124309 4 1 0 2.183456 -1.232726 0.306887 5 6 0 1.239373 0.725390 -0.124406 6 1 0 2.183372 1.232802 -0.307039 7 6 0 0.104867 1.432567 -0.127398 8 1 0 0.135763 2.506034 -0.307991 9 6 0 -1.217477 0.762184 0.156119 10 1 0 -2.014859 1.273264 -0.399644 11 1 0 -1.427081 0.897979 1.231404 12 6 0 -1.217432 -0.762228 -0.156052 13 1 0 -1.427000 -0.897915 -1.231355 14 1 0 -2.014816 -1.273360 0.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088989 0.000000 3 C 1.336867 2.102942 0.000000 4 H 2.095803 2.411205 1.087177 0.000000 5 C 2.450979 3.441945 1.471933 2.216197 0.000000 6 H 3.407789 4.306933 2.216210 2.540814 1.087178 7 C 2.876482 3.962743 2.450974 3.407773 1.336865 8 H 3.962754 5.049810 3.441939 4.306907 2.102938 9 C 2.562562 3.540622 2.872309 3.945724 2.473086 10 H 3.477509 4.405660 3.854787 4.940144 3.311487 11 H 2.999593 3.857797 3.312271 4.293089 2.996329 12 C 1.509445 2.255625 2.473065 3.464350 2.872264 13 H 2.116354 2.720071 2.996223 3.938741 3.312099 14 H 2.143094 2.480600 3.311512 4.199493 3.854787 6 7 8 9 10 6 H 0.000000 7 C 2.095795 0.000000 8 H 2.411187 1.088990 0.000000 9 C 3.464357 1.509434 2.255586 0.000000 10 H 4.199447 2.143067 2.480584 1.098132 0.000000 11 H 3.938818 2.116364 2.719938 1.103909 1.773877 12 C 3.945682 2.562503 3.540587 1.556047 2.199649 13 H 4.292912 2.999413 3.857680 2.173686 2.398195 14 H 4.940146 3.477482 4.405629 2.199658 2.669113 11 12 13 14 11 H 0.000000 12 C 2.173770 0.000000 13 H 3.048019 1.103905 0.000000 14 H 2.398325 1.098127 1.773883 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437636 0.118684 0.049194 2 1 0 2.519380 0.147593 0.171228 3 6 0 0.733412 1.254476 0.084659 4 1 0 1.251718 2.197544 0.239364 5 6 0 -0.728745 1.257178 -0.084674 6 1 0 -1.243582 2.202147 -0.239373 7 6 0 -1.437158 0.123996 -0.049182 8 1 0 -2.518808 0.156921 -0.171042 9 6 0 -0.754807 -1.199636 0.197364 10 1 0 -1.296888 -1.995989 -0.329763 11 1 0 -0.832230 -1.409128 1.278443 12 6 0 0.750339 -1.202397 -0.197366 13 1 0 0.826868 -1.412076 -1.278470 14 1 0 1.289483 -2.000809 0.329649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0801057 4.9768083 2.6414911 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1542430679 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707846 0.001583 0.001575 -0.706363 Ang= 89.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417652574 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0101 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 -0.001726010 0.001715521 0.003848921 2 1 -0.002404275 0.000572144 -0.001235977 3 6 0.006051273 0.003458631 0.001125721 4 1 0.001877606 0.001897012 -0.000787554 5 6 0.006049723 -0.003460786 -0.001129481 6 1 0.001877595 -0.001898553 0.000789132 7 6 -0.001724868 -0.001701839 -0.003838932 8 1 -0.002402254 -0.000572946 0.001230248 9 6 0.000465386 -0.003318909 0.005625716 10 1 -0.001278739 -0.002893237 0.002465972 11 1 -0.002981056 0.001725997 -0.001095013 12 6 0.000458822 0.003318490 -0.005627602 13 1 -0.002983571 -0.001732292 0.001093321 14 1 -0.001279633 0.002890768 -0.002464471 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051273 RMS 0.002742435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006760104 RMS 0.002334468 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 1.01D-03 DEPred=-8.35D-04 R=-1.21D+00 Trust test=-1.21D+00 RLast= 4.43D-01 DXMaxT set to 9.55D-01 ITU= -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71441. Iteration 1 RMS(Cart)= 0.03767070 RMS(Int)= 0.00079693 Iteration 2 RMS(Cart)= 0.00099956 RMS(Int)= 0.00015443 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 -0.00084 -0.00139 0.00000 -0.00139 2.05650 R2 2.52631 0.00676 0.01283 0.00000 0.01275 2.53906 R3 2.85244 0.00276 0.00617 0.00000 0.00628 2.85872 R4 2.05447 0.00061 0.00098 0.00000 0.00098 2.05545 R5 2.78155 -0.00515 -0.00902 0.00000 -0.00920 2.77235 R6 2.05447 0.00061 0.00098 0.00000 0.00098 2.05545 R7 2.52631 0.00676 0.01284 0.00000 0.01276 2.53907 R8 2.05789 -0.00084 -0.00139 0.00000 -0.00139 2.05650 R9 2.85242 0.00276 0.00619 0.00000 0.00630 2.85871 R10 2.07517 -0.00167 -0.00361 0.00000 -0.00361 2.07156 R11 2.08608 -0.00029 -0.00201 0.00000 -0.00201 2.08408 R12 2.94050 -0.00578 -0.02235 0.00000 -0.02225 2.91826 R13 2.08608 -0.00029 -0.00199 0.00000 -0.00199 2.08408 R14 2.07516 -0.00166 -0.00361 0.00000 -0.00361 2.07155 A1 2.09179 0.00063 0.01796 0.00000 0.01794 2.10972 A2 2.08730 -0.00448 -0.02411 0.00000 -0.02417 2.06313 A3 2.10371 0.00383 0.00380 0.00000 0.00423 2.10795 A4 2.08245 0.00413 0.02452 0.00000 0.02452 2.10696 A5 2.11973 -0.00284 -0.01169 0.00000 -0.01165 2.10808 A6 2.08100 -0.00129 -0.01301 0.00000 -0.01301 2.06799 A7 2.08102 -0.00129 -0.01303 0.00000 -0.01302 2.06800 A8 2.11973 -0.00284 -0.01168 0.00000 -0.01164 2.10809 A9 2.08243 0.00413 0.02452 0.00000 0.02452 2.10695 A10 2.09178 0.00063 0.01796 0.00000 0.01793 2.10972 A11 2.10376 0.00382 0.00379 0.00000 0.00422 2.10798 A12 2.08725 -0.00448 -0.02410 0.00000 -0.02416 2.06309 A13 1.91173 0.00255 0.02482 0.00000 0.02463 1.93636 A14 1.86990 0.00118 0.02056 0.00000 0.02051 1.89042 A15 1.97947 -0.00166 -0.02111 0.00000 -0.02065 1.95882 A16 1.87324 -0.00175 -0.02956 0.00000 -0.02946 1.84378 A17 1.93311 -0.00241 -0.01384 0.00000 -0.01398 1.91913 A18 1.89224 0.00219 0.01945 0.00000 0.01922 1.91145 A19 1.97953 -0.00167 -0.02114 0.00000 -0.02069 1.95884 A20 1.86988 0.00118 0.02054 0.00000 0.02049 1.89037 A21 1.91175 0.00255 0.02484 0.00000 0.02466 1.93641 A22 1.89213 0.00219 0.01946 0.00000 0.01922 1.91135 A23 1.93313 -0.00241 -0.01381 0.00000 -0.01394 1.91918 A24 1.87326 -0.00176 -0.02956 0.00000 -0.02947 1.84379 D1 -0.00392 -0.00030 -0.01558 0.00000 -0.01540 -0.01932 D2 3.13486 -0.00088 -0.03141 0.00000 -0.03115 3.10371 D3 -3.11555 0.00057 0.03027 0.00000 0.03018 -3.08537 D4 0.02323 -0.00001 0.01444 0.00000 0.01443 0.03766 D5 2.74536 -0.00155 -0.02971 0.00000 -0.02954 2.71583 D6 -1.45066 0.00097 -0.00471 0.00000 -0.00448 -1.45515 D7 0.57590 0.00086 -0.01493 0.00000 -0.01489 0.56100 D8 -0.42611 -0.00233 -0.07323 0.00000 -0.07323 -0.49934 D9 1.66104 0.00019 -0.04823 0.00000 -0.04817 1.61287 D10 -2.59558 0.00008 -0.05846 0.00000 -0.05858 -2.65416 D11 -2.93977 -0.00015 0.00078 0.00000 0.00085 -2.93892 D12 0.20466 0.00042 0.01620 0.00000 0.01633 0.22099 D13 0.19901 -0.00073 -0.01451 0.00000 -0.01449 0.18452 D14 -2.93974 -0.00015 0.00091 0.00000 0.00098 -2.93876 D15 3.13468 -0.00088 -0.03150 0.00000 -0.03125 3.10343 D16 0.02320 -0.00001 0.01426 0.00000 0.01425 0.03746 D17 -0.00408 -0.00029 -0.01553 0.00000 -0.01536 -0.01943 D18 -3.11555 0.00057 0.03023 0.00000 0.03014 -3.08541 D19 -2.59545 0.00008 -0.05826 0.00000 -0.05838 -2.65383 D20 1.66120 0.00019 -0.04804 0.00000 -0.04798 1.61322 D21 -0.42607 -0.00233 -0.07307 0.00000 -0.07307 -0.49914 D22 0.57618 0.00086 -0.01482 0.00000 -0.01478 0.56140 D23 -1.45035 0.00097 -0.00460 0.00000 -0.00438 -1.45473 D24 2.74556 -0.00155 -0.02963 0.00000 -0.02946 2.71610 D25 0.60436 0.00138 0.09178 0.00000 0.09206 0.69642 D26 -1.47005 -0.00055 0.06626 0.00000 0.06637 -1.40368 D27 2.76218 0.00164 0.09852 0.00000 0.09868 2.86086 D28 2.76209 0.00164 0.09849 0.00000 0.09865 2.86074 D29 0.68768 -0.00029 0.07297 0.00000 0.07296 0.76064 D30 -1.36327 0.00190 0.10523 0.00000 0.10527 -1.25800 D31 -1.47012 -0.00055 0.06622 0.00000 0.06633 -1.40379 D32 2.73866 -0.00249 0.04070 0.00000 0.04064 2.77930 D33 0.68771 -0.00029 0.07295 0.00000 0.07294 0.76065 Item Value Threshold Converged? Maximum Force 0.006760 0.000450 NO RMS Force 0.002334 0.000300 NO Maximum Displacement 0.141015 0.001800 NO RMS Displacement 0.037906 0.001200 NO Predicted change in Energy=-1.687014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103630 -1.418529 0.154382 2 1 0 0.105446 -2.491969 0.333319 3 6 0 1.250881 -0.719239 0.143993 4 1 0 2.202836 -1.210598 0.332228 5 6 0 1.250834 0.719245 -0.144169 6 1 0 2.202749 1.210664 -0.332455 7 6 0 0.103565 1.418511 -0.154316 8 1 0 0.105354 2.491994 -0.333000 9 6 0 -1.212685 0.751233 0.178374 10 1 0 -2.045849 1.255294 -0.325080 11 1 0 -1.400014 0.873584 1.258287 12 6 0 -1.212647 -0.751287 -0.178300 13 1 0 -1.399861 -0.873530 -1.258246 14 1 0 -2.045838 -1.255415 0.325027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088253 0.000000 3 C 1.343614 2.119065 0.000000 4 H 2.116962 2.457836 1.087697 0.000000 5 C 2.444441 3.442645 1.467063 2.203986 0.000000 6 H 3.399407 4.307136 2.203992 2.510839 1.087697 7 C 2.853786 3.940768 2.444442 3.399394 1.343616 8 H 3.940779 5.028307 3.442640 4.307104 2.119061 9 C 2.537938 3.504260 2.869256 3.941857 2.484751 10 H 3.464025 4.370760 3.871335 4.956208 3.344876 11 H 2.955221 3.801173 3.287244 4.264026 3.002948 12 C 1.512770 2.242565 2.484727 3.483838 2.869211 13 H 2.133782 2.723669 3.002751 3.952549 3.286987 14 H 2.162392 2.481362 3.344938 4.248916 3.871366 6 7 8 9 10 6 H 0.000000 7 C 2.116957 0.000000 8 H 2.457818 1.088254 0.000000 9 C 3.483850 1.512765 2.242539 0.000000 10 H 4.248838 2.162355 2.481363 1.096223 0.000000 11 H 3.952718 2.133809 2.723523 1.102847 1.752100 12 C 3.941820 2.537916 3.504274 1.544274 2.177645 13 H 4.263771 2.955064 3.801119 2.176871 2.412466 14 H 4.956240 3.464042 4.370778 2.177679 2.593511 11 12 13 14 11 H 0.000000 12 C 2.176945 0.000000 13 H 3.063550 1.102849 0.000000 14 H 2.412612 1.096216 1.752106 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.117281 -1.425408 0.064077 2 1 0 0.119559 -2.508037 0.174545 3 6 0 1.264229 -0.726372 0.098127 4 1 0 2.216394 -1.228273 0.254848 5 6 0 1.263564 0.727497 -0.098185 6 1 0 2.215268 1.230282 -0.254871 7 6 0 0.115992 1.425503 -0.063995 8 1 0 0.117319 2.508161 -0.174208 9 6 0 -1.199975 0.737892 0.225631 10 1 0 -2.033348 1.272522 -0.244863 11 1 0 -1.387373 0.791397 1.311122 12 6 0 -1.199280 -0.738970 -0.225657 13 1 0 -1.386423 -0.792526 -1.311191 14 1 0 -2.032260 -1.274376 0.244634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0475595 5.0233245 2.6589027 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2942213540 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000689 -0.000001 -0.000104 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707920 -0.001096 -0.001091 0.706291 Ang= -89.87 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418861041 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 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 -0.000411109 -0.000187722 0.000019533 2 1 0.000388278 0.000198078 0.000165013 3 6 -0.000806598 -0.000203775 0.000167191 4 1 -0.000050527 -0.000098156 0.000022252 5 6 -0.000806411 0.000204404 -0.000164555 6 1 -0.000050669 0.000097639 -0.000021725 7 6 -0.000409054 0.000190275 -0.000015736 8 1 0.000388529 -0.000198615 -0.000170797 9 6 0.000557534 -0.001895218 0.000328616 10 1 0.000127719 -0.000016356 -0.000456003 11 1 0.000192665 -0.000075912 0.000545379 12 6 0.000562463 0.001897090 -0.000335572 13 1 0.000190242 0.000072454 -0.000543362 14 1 0.000126938 0.000015815 0.000459766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897090 RMS 0.000522758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623329 RMS 0.000337535 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 17 ITU= 0 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.01305 0.01419 0.01663 0.02010 Eigenvalues --- 0.02037 0.02367 0.03786 0.04083 0.05346 Eigenvalues --- 0.05456 0.09355 0.09392 0.09781 0.11846 Eigenvalues --- 0.12081 0.15346 0.15953 0.15998 0.20636 Eigenvalues --- 0.20955 0.21999 0.28100 0.29836 0.31216 Eigenvalues --- 0.31762 0.32519 0.32534 0.32590 0.34697 Eigenvalues --- 0.34951 0.35042 0.35067 0.35565 0.53924 Eigenvalues --- 0.54539 RFO step: Lambda=-1.40899027D-04 EMin= 1.57942783D-03 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.02972505 RMS(Int)= 0.00043256 Iteration 2 RMS(Cart)= 0.00052472 RMS(Int)= 0.00012562 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 -0.00017 0.00000 -0.00079 -0.00078 2.05572 R2 2.53906 -0.00088 0.00000 -0.00124 -0.00119 2.53788 R3 2.85872 -0.00058 0.00000 -0.00142 -0.00145 2.85727 R4 2.05545 0.00000 0.00000 0.00007 0.00007 2.05552 R5 2.77235 0.00003 0.00000 0.00067 0.00075 2.77310 R6 2.05545 0.00000 0.00000 0.00007 0.00007 2.05552 R7 2.53907 -0.00088 0.00000 -0.00124 -0.00119 2.53788 R8 2.05650 -0.00017 0.00000 -0.00078 -0.00078 2.05572 R9 2.85871 -0.00058 0.00000 -0.00141 -0.00145 2.85727 R10 2.07156 0.00011 0.00000 -0.00001 -0.00001 2.07155 R11 2.08408 0.00049 0.00000 0.00217 0.00217 2.08624 R12 2.91826 -0.00162 0.00000 -0.01090 -0.01100 2.90726 R13 2.08408 0.00049 0.00000 0.00216 0.00216 2.08624 R14 2.07155 0.00011 0.00000 -0.00001 -0.00001 2.07154 A1 2.10972 -0.00021 0.00000 -0.00148 -0.00136 2.10837 A2 2.06313 0.00064 0.00000 0.01098 0.01111 2.07423 A3 2.10795 -0.00042 0.00000 -0.00923 -0.00949 2.09846 A4 2.10696 -0.00016 0.00000 -0.00076 -0.00069 2.10628 A5 2.10808 0.00008 0.00000 -0.00151 -0.00167 2.10642 A6 2.06799 0.00007 0.00000 0.00222 0.00230 2.07029 A7 2.06800 0.00007 0.00000 0.00222 0.00230 2.07030 A8 2.10809 0.00008 0.00000 -0.00152 -0.00167 2.10642 A9 2.10695 -0.00016 0.00000 -0.00076 -0.00068 2.10627 A10 2.10972 -0.00021 0.00000 -0.00148 -0.00135 2.10836 A11 2.10798 -0.00043 0.00000 -0.00924 -0.00950 2.09848 A12 2.06309 0.00064 0.00000 0.01099 0.01112 2.07421 A13 1.93636 -0.00031 0.00000 0.00031 0.00042 1.93678 A14 1.89042 0.00003 0.00000 0.00222 0.00236 1.89278 A15 1.95882 0.00025 0.00000 -0.00848 -0.00899 1.94983 A16 1.84378 0.00026 0.00001 0.00916 0.00910 1.85287 A17 1.91913 -0.00020 0.00000 -0.00015 0.00004 1.91917 A18 1.91145 -0.00002 0.00000 -0.00198 -0.00191 1.90954 A19 1.95884 0.00025 0.00000 -0.00848 -0.00899 1.94985 A20 1.89037 0.00003 0.00000 0.00224 0.00239 1.89276 A21 1.93641 -0.00031 0.00000 0.00027 0.00038 1.93679 A22 1.91135 -0.00002 0.00000 -0.00194 -0.00187 1.90948 A23 1.91918 -0.00020 0.00000 -0.00017 0.00002 1.91920 A24 1.84379 0.00026 0.00001 0.00916 0.00909 1.85288 D1 -0.01932 0.00006 0.00000 0.00402 0.00403 -0.01530 D2 3.10371 0.00000 0.00001 0.00080 0.00086 3.10456 D3 -3.08537 -0.00002 -0.00001 -0.00062 -0.00067 -3.08604 D4 0.03766 -0.00008 0.00000 -0.00384 -0.00384 0.03382 D5 2.71583 -0.00022 0.00001 -0.04306 -0.04299 2.67283 D6 -1.45515 -0.00007 0.00000 -0.04933 -0.04938 -1.50452 D7 0.56100 0.00010 0.00000 -0.03685 -0.03680 0.52421 D8 -0.49934 -0.00017 0.00001 -0.03904 -0.03889 -0.53823 D9 1.61287 -0.00002 0.00001 -0.04531 -0.04528 1.56759 D10 -2.65416 0.00014 0.00001 -0.03284 -0.03270 -2.68686 D11 -2.93892 0.00006 0.00000 0.02405 0.02400 -2.91492 D12 0.22099 0.00012 0.00000 0.02713 0.02704 0.24803 D13 0.18452 0.00000 0.00000 0.02086 0.02087 0.20538 D14 -2.93876 0.00006 0.00000 0.02395 0.02390 -2.91486 D15 3.10343 0.00000 0.00001 0.00095 0.00101 3.10444 D16 0.03746 -0.00007 0.00000 -0.00372 -0.00372 0.03373 D17 -0.01943 0.00006 0.00000 0.00407 0.00408 -0.01536 D18 -3.08541 -0.00002 -0.00001 -0.00060 -0.00066 -3.08607 D19 -2.65383 0.00014 0.00001 -0.03301 -0.03287 -2.68670 D20 1.61322 -0.00003 0.00001 -0.04549 -0.04546 1.56777 D21 -0.49914 -0.00017 0.00001 -0.03915 -0.03900 -0.53814 D22 0.56140 0.00009 0.00000 -0.03706 -0.03700 0.52440 D23 -1.45473 -0.00007 0.00000 -0.04954 -0.04959 -1.50432 D24 2.71610 -0.00022 0.00001 -0.04320 -0.04314 2.67296 D25 0.69642 0.00047 -0.00002 0.05986 0.05985 0.75627 D26 -1.40368 0.00029 -0.00001 0.06386 0.06390 -1.33978 D27 2.86086 0.00010 -0.00002 0.05403 0.05399 2.91486 D28 2.86074 0.00010 -0.00002 0.05410 0.05406 2.91480 D29 0.76064 -0.00008 -0.00001 0.05810 0.05811 0.81875 D30 -1.25800 -0.00027 -0.00002 0.04827 0.04820 -1.20980 D31 -1.40379 0.00029 -0.00001 0.06393 0.06396 -1.33983 D32 2.77930 0.00011 -0.00001 0.06793 0.06801 2.84731 D33 0.76065 -0.00008 -0.00001 0.05810 0.05811 0.81876 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.091547 0.001800 NO RMS Displacement 0.029832 0.001200 NO Predicted change in Energy=-7.457737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096745 -1.416817 0.164503 2 1 0 0.098619 -2.486277 0.363609 3 6 0 1.242768 -0.716684 0.157138 4 1 0 2.192591 -1.204603 0.364337 5 6 0 1.242729 0.716706 -0.157237 6 1 0 2.192515 1.204674 -0.364489 7 6 0 0.096683 1.416805 -0.164472 8 1 0 0.098522 2.486288 -0.363464 9 6 0 -1.208749 0.744030 0.195205 10 1 0 -2.056283 1.254657 -0.276635 11 1 0 -1.361427 0.837543 1.284584 12 6 0 -1.208715 -0.744078 -0.195145 13 1 0 -1.361357 -0.837524 -1.284534 14 1 0 -2.056241 -1.254761 0.276646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087838 0.000000 3 C 1.342986 2.117349 0.000000 4 H 2.116020 2.455078 1.087732 0.000000 5 C 2.443096 3.440839 1.467460 2.205835 0.000000 6 H 3.397691 4.305537 2.205840 2.517102 1.087732 7 C 2.852655 3.938645 2.443096 3.397683 1.342986 8 H 3.938652 5.025439 3.440835 4.305519 2.117346 9 C 2.524781 3.488905 2.853956 3.923632 2.476833 10 H 3.459322 4.364413 3.867568 4.950933 3.344716 11 H 2.909121 3.745358 3.235519 4.200983 2.979107 12 C 1.512002 2.248685 2.476817 3.477641 2.853928 13 H 2.135732 2.750689 2.979008 3.934980 3.235382 14 H 2.161986 2.483468 3.344737 4.250033 3.867575 6 7 8 9 10 6 H 0.000000 7 C 2.116015 0.000000 8 H 2.455065 1.087839 0.000000 9 C 3.477650 1.512000 2.248673 0.000000 10 H 4.250001 2.161975 2.483473 1.096215 0.000000 11 H 3.935064 2.135741 2.750613 1.103993 1.759038 12 C 3.923606 2.524761 3.488906 1.538454 2.172546 13 H 4.200841 2.909024 3.745309 2.171228 2.424047 14 H 4.950939 3.459325 4.364423 2.172565 2.569688 11 12 13 14 11 H 0.000000 12 C 2.171277 0.000000 13 H 3.066956 1.103993 0.000000 14 H 2.424137 1.096213 1.759043 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.112764 -1.424804 0.065154 2 1 0 0.114991 -2.505558 0.189083 3 6 0 1.258556 -0.725489 0.106738 4 1 0 2.208539 -1.226374 0.279382 5 6 0 1.258045 0.726357 -0.106762 6 1 0 2.207672 1.227920 -0.279400 7 6 0 0.111768 1.424874 -0.065117 8 1 0 0.113255 2.505643 -0.188931 9 6 0 -1.193443 0.728192 0.246657 10 1 0 -2.041144 1.270247 -0.188394 11 1 0 -1.346159 0.745344 1.339902 12 6 0 -1.192916 -0.729020 -0.246670 13 1 0 -1.345520 -0.746205 -1.339929 14 1 0 -2.040275 -1.271684 0.188278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0571323 5.0503098 2.6811604 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6852369397 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002353 -0.000004 0.000051 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418899031 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0101 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 -0.000204403 -0.000176798 -0.000113810 2 1 -0.000113186 -0.000011108 -0.000041110 3 6 0.000546832 0.000243600 -0.000053628 4 1 0.000102228 0.000128673 0.000015230 5 6 0.000545319 -0.000244033 0.000054150 6 1 0.000102569 -0.000128997 -0.000014428 7 6 -0.000204105 0.000180892 0.000114826 8 1 -0.000113022 0.000010160 0.000038608 9 6 -0.000127311 0.000076904 0.000158052 10 1 -0.000026564 0.000111121 0.000090372 11 1 -0.000176571 0.000211294 -0.000224166 12 6 -0.000127006 -0.000076714 -0.000159122 13 1 -0.000177519 -0.000214305 0.000224257 14 1 -0.000027262 -0.000110690 -0.000089231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546832 RMS 0.000180520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662655 RMS 0.000159539 Search for a local minimum. Step number 18 out of a maximum of 81 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 14 16 15 17 18 DE= -3.80D-05 DEPred=-7.46D-05 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.6053D+00 7.0506D-01 Trust test= 5.09D-01 RLast= 2.35D-01 DXMaxT set to 9.55D-01 ITU= 1 0 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00246 0.01307 0.01377 0.01659 0.02007 Eigenvalues --- 0.02042 0.02367 0.03846 0.04163 0.05337 Eigenvalues --- 0.05483 0.09269 0.09294 0.09641 0.11634 Eigenvalues --- 0.11996 0.15194 0.15957 0.15998 0.20441 Eigenvalues --- 0.20670 0.21999 0.27769 0.29892 0.31194 Eigenvalues --- 0.31729 0.32519 0.32534 0.32646 0.34532 Eigenvalues --- 0.34951 0.35033 0.35067 0.35350 0.53867 Eigenvalues --- 0.55195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.22971945D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66099 0.33901 Iteration 1 RMS(Cart)= 0.01128373 RMS(Int)= 0.00006854 Iteration 2 RMS(Cart)= 0.00007501 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 0.00000 0.00027 -0.00014 0.00012 2.05584 R2 2.53788 0.00066 0.00040 0.00026 0.00066 2.53853 R3 2.85727 0.00025 0.00049 -0.00014 0.00036 2.85763 R4 2.05552 0.00003 -0.00002 0.00006 0.00004 2.05555 R5 2.77310 -0.00018 -0.00025 -0.00017 -0.00044 2.77266 R6 2.05552 0.00003 -0.00002 0.00006 0.00004 2.05555 R7 2.53788 0.00066 0.00040 0.00026 0.00066 2.53853 R8 2.05572 0.00000 0.00027 -0.00014 0.00012 2.05584 R9 2.85727 0.00025 0.00049 -0.00014 0.00036 2.85762 R10 2.07155 0.00003 0.00000 0.00022 0.00022 2.07177 R11 2.08624 -0.00018 -0.00073 0.00016 -0.00058 2.08567 R12 2.90726 0.00040 0.00373 -0.00083 0.00292 2.91018 R13 2.08624 -0.00018 -0.00073 0.00016 -0.00058 2.08567 R14 2.07154 0.00003 0.00000 0.00022 0.00023 2.07177 A1 2.10837 0.00003 0.00046 -0.00034 0.00010 2.10847 A2 2.07423 -0.00021 -0.00377 0.00052 -0.00327 2.07097 A3 2.09846 0.00018 0.00322 -0.00006 0.00321 2.10167 A4 2.10628 0.00020 0.00023 0.00047 0.00069 2.10697 A5 2.10642 -0.00008 0.00057 0.00000 0.00060 2.10702 A6 2.07029 -0.00012 -0.00078 -0.00047 -0.00127 2.06903 A7 2.07030 -0.00012 -0.00078 -0.00047 -0.00127 2.06903 A8 2.10642 -0.00008 0.00057 0.00000 0.00060 2.10702 A9 2.10627 0.00020 0.00023 0.00048 0.00069 2.10696 A10 2.10836 0.00003 0.00046 -0.00033 0.00010 2.10846 A11 2.09848 0.00017 0.00322 -0.00007 0.00320 2.10168 A12 2.07421 -0.00021 -0.00377 0.00054 -0.00326 2.07096 A13 1.93678 0.00004 -0.00014 -0.00181 -0.00198 1.93480 A14 1.89278 -0.00006 -0.00080 0.00036 -0.00048 1.89230 A15 1.94983 -0.00007 0.00305 0.00049 0.00364 1.95347 A16 1.85287 -0.00014 -0.00308 -0.00016 -0.00323 1.84964 A17 1.91917 0.00008 -0.00001 -0.00039 -0.00044 1.91873 A18 1.90954 0.00015 0.00065 0.00154 0.00217 1.91172 A19 1.94985 -0.00007 0.00305 0.00048 0.00364 1.95348 A20 1.89276 -0.00006 -0.00081 0.00038 -0.00047 1.89229 A21 1.93679 0.00004 -0.00013 -0.00183 -0.00198 1.93481 A22 1.90948 0.00015 0.00064 0.00158 0.00220 1.91168 A23 1.91920 0.00008 -0.00001 -0.00041 -0.00045 1.91875 A24 1.85288 -0.00015 -0.00308 -0.00016 -0.00323 1.84965 D1 -0.01530 -0.00001 -0.00137 0.00094 -0.00043 -0.01572 D2 3.10456 0.00001 -0.00029 0.00112 0.00082 3.10538 D3 -3.08604 -0.00002 0.00023 -0.00124 -0.00101 -3.08704 D4 0.03382 0.00001 0.00130 -0.00107 0.00024 0.03406 D5 2.67283 0.00001 0.01457 -0.00081 0.01375 2.68659 D6 -1.50452 0.00011 0.01674 0.00171 0.01846 -1.48607 D7 0.52421 -0.00008 0.01247 0.00071 0.01317 0.53738 D8 -0.53823 0.00002 0.01318 0.00130 0.01445 -0.52378 D9 1.56759 0.00012 0.01535 0.00381 0.01915 1.58675 D10 -2.68686 -0.00007 0.01108 0.00281 0.01387 -2.67299 D11 -2.91492 0.00000 -0.00814 0.00103 -0.00710 -2.92201 D12 0.24803 -0.00003 -0.00917 0.00079 -0.00835 0.23967 D13 0.20538 0.00003 -0.00707 0.00122 -0.00586 0.19953 D14 -2.91486 0.00000 -0.00810 0.00098 -0.00711 -2.92197 D15 3.10444 0.00001 -0.00034 0.00121 0.00086 3.10530 D16 0.03373 0.00001 0.00126 -0.00099 0.00027 0.03400 D17 -0.01536 -0.00001 -0.00138 0.00098 -0.00040 -0.01576 D18 -3.08607 -0.00002 0.00022 -0.00122 -0.00099 -3.08706 D19 -2.68670 -0.00007 0.01114 0.00270 0.01381 -2.67289 D20 1.56777 0.00012 0.01541 0.00369 0.01909 1.58686 D21 -0.53814 0.00002 0.01322 0.00122 0.01442 -0.52372 D22 0.52440 -0.00008 0.01254 0.00057 0.01311 0.53751 D23 -1.50432 0.00011 0.01681 0.00156 0.01838 -1.48593 D24 2.67296 0.00001 0.01462 -0.00090 0.01371 2.68667 D25 0.75627 -0.00013 -0.02029 -0.00120 -0.02149 0.73478 D26 -1.33978 -0.00011 -0.02166 -0.00303 -0.02470 -1.36448 D27 2.91486 -0.00007 -0.01830 -0.00351 -0.02181 2.89304 D28 2.91480 -0.00007 -0.01833 -0.00347 -0.02179 2.89301 D29 0.81875 -0.00004 -0.01970 -0.00530 -0.02500 0.79375 D30 -1.20980 0.00000 -0.01634 -0.00578 -0.02211 -1.23191 D31 -1.33983 -0.00011 -0.02168 -0.00299 -0.02469 -1.36451 D32 2.84731 -0.00008 -0.02306 -0.00482 -0.02790 2.81941 D33 0.81876 -0.00004 -0.01970 -0.00530 -0.02501 0.79375 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.035618 0.001800 NO RMS Displacement 0.011281 0.001200 NO Predicted change in Energy=-1.384646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099160 -1.417639 0.159733 2 1 0 0.101355 -2.488344 0.352395 3 6 0 1.245656 -0.717615 0.152257 4 1 0 2.196434 -1.206319 0.353240 5 6 0 1.245619 0.717646 -0.152337 6 1 0 2.196366 1.206394 -0.353364 7 6 0 0.099099 1.417632 -0.159714 8 1 0 0.101256 2.488352 -0.352303 9 6 0 -1.210083 0.746270 0.189619 10 1 0 -2.051320 1.255157 -0.295460 11 1 0 -1.376927 0.851133 1.275572 12 6 0 -1.210054 -0.746317 -0.189564 13 1 0 -1.376887 -0.851140 -1.275522 14 1 0 -2.051274 -1.255251 0.295494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087903 0.000000 3 C 1.343333 2.117773 0.000000 4 H 2.116757 2.456206 1.087753 0.000000 5 C 2.443604 3.441289 1.467226 2.204836 0.000000 6 H 3.398101 4.305608 2.204839 2.514056 1.087752 7 C 2.853210 3.939405 2.443604 3.398096 1.343333 8 H 3.939409 5.026340 3.441287 4.305596 2.117771 9 C 2.529330 3.494151 2.859197 3.929852 2.479562 10 H 3.460578 4.366638 3.868118 4.952080 3.343533 11 H 2.927670 3.766919 3.255879 4.225247 2.989062 12 C 1.512191 2.246813 2.479552 3.480000 2.859180 13 H 2.135320 2.741487 2.988999 3.943050 3.255791 14 H 2.160825 2.481444 3.343548 4.248383 3.868124 6 7 8 9 10 6 H 0.000000 7 C 2.116754 0.000000 8 H 2.456197 1.087904 0.000000 9 C 3.480005 1.512190 2.246806 0.000000 10 H 4.248361 2.160817 2.481448 1.096334 0.000000 11 H 3.943103 2.135327 2.741439 1.103688 1.756754 12 C 3.929836 2.529319 3.494152 1.539999 2.173670 13 H 4.225158 2.927608 3.766887 2.173979 2.419064 14 H 4.952086 3.460582 4.366645 2.173683 2.579026 11 12 13 14 11 H 0.000000 12 C 2.174009 0.000000 13 H 3.066890 1.103688 0.000000 14 H 2.419122 1.096333 1.756757 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.114069 -1.425136 0.064284 2 1 0 0.116459 -2.506353 0.184691 3 6 0 1.260437 -0.725978 0.103809 4 1 0 2.211303 -1.226889 0.271582 5 6 0 1.260139 0.726483 -0.103825 6 1 0 2.210798 1.227789 -0.271591 7 6 0 0.113490 1.425177 -0.064260 8 1 0 0.115451 2.506404 -0.184594 9 6 0 -1.195572 0.731655 0.239221 10 1 0 -2.036898 1.271779 -0.210652 11 1 0 -1.362449 0.763407 1.329758 12 6 0 -1.195264 -0.732136 -0.239228 13 1 0 -1.362064 -0.763909 -1.329776 14 1 0 -2.036396 -1.272614 0.210578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0538788 5.0409242 2.6732696 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5488408518 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000903 -0.000001 0.000073 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911730 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0102 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 0.000041440 0.000012395 0.000023422 2 1 0.000005559 0.000006494 -0.000013384 3 6 -0.000016179 -0.000007785 0.000014769 4 1 0.000006856 0.000005850 0.000008863 5 6 -0.000017037 0.000007665 -0.000014236 6 1 0.000007114 -0.000006091 -0.000008531 7 6 0.000041671 -0.000010141 -0.000022508 8 1 0.000005618 -0.000007084 0.000011796 9 6 -0.000000668 -0.000144996 0.000029603 10 1 -0.000023958 0.000007131 0.000012685 11 1 -0.000012578 -0.000004788 -0.000035910 12 6 -0.000000248 0.000145299 -0.000030835 13 1 -0.000013298 0.000002914 0.000036157 14 1 -0.000024291 -0.000006863 -0.000011890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145299 RMS 0.000036234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127303 RMS 0.000020309 Search for a local minimum. Step number 19 out of a maximum of 81 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 14 16 15 17 18 19 DE= -1.27D-05 DEPred=-1.38D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 1.6053D+00 2.7519D-01 Trust test= 9.17D-01 RLast= 9.17D-02 DXMaxT set to 9.55D-01 ITU= 1 1 0 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00264 0.01306 0.01384 0.01659 0.02007 Eigenvalues --- 0.02047 0.02367 0.03825 0.04095 0.05329 Eigenvalues --- 0.05468 0.09316 0.09336 0.09719 0.11780 Eigenvalues --- 0.12029 0.15209 0.15958 0.15998 0.20513 Eigenvalues --- 0.20943 0.21999 0.27979 0.29812 0.31201 Eigenvalues --- 0.31747 0.32519 0.32534 0.32560 0.34622 Eigenvalues --- 0.34951 0.35030 0.35067 0.35350 0.53887 Eigenvalues --- 0.55308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-6.44910215D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95155 0.05128 -0.00283 Iteration 1 RMS(Cart)= 0.00084611 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05584 -0.00001 -0.00001 -0.00002 -0.00003 2.05581 R2 2.53853 -0.00002 -0.00004 0.00003 -0.00001 2.53852 R3 2.85763 0.00004 -0.00002 0.00016 0.00014 2.85777 R4 2.05555 0.00001 0.00000 0.00002 0.00001 2.05557 R5 2.77266 -0.00002 0.00002 -0.00005 -0.00003 2.77263 R6 2.05555 0.00001 0.00000 0.00002 0.00001 2.05557 R7 2.53853 -0.00002 -0.00004 0.00003 -0.00001 2.53852 R8 2.05584 -0.00001 -0.00001 -0.00002 -0.00003 2.05581 R9 2.85762 0.00004 -0.00002 0.00016 0.00014 2.85776 R10 2.07177 0.00002 -0.00001 0.00006 0.00005 2.07182 R11 2.08567 -0.00003 0.00003 -0.00014 -0.00010 2.08556 R12 2.91018 -0.00013 -0.00017 -0.00038 -0.00055 2.90962 R13 2.08567 -0.00003 0.00003 -0.00014 -0.00010 2.08556 R14 2.07177 0.00002 -0.00001 0.00006 0.00005 2.07182 A1 2.10847 -0.00001 -0.00001 0.00003 0.00002 2.10849 A2 2.07097 0.00000 0.00019 -0.00005 0.00014 2.07110 A3 2.10167 0.00001 -0.00018 0.00002 -0.00016 2.10151 A4 2.10697 0.00001 -0.00004 0.00018 0.00014 2.10711 A5 2.10702 -0.00001 -0.00003 -0.00008 -0.00012 2.10690 A6 2.06903 0.00000 0.00007 -0.00009 -0.00003 2.06900 A7 2.06903 0.00000 0.00007 -0.00010 -0.00003 2.06900 A8 2.10702 -0.00001 -0.00003 -0.00008 -0.00012 2.10690 A9 2.10696 0.00001 -0.00004 0.00018 0.00014 2.10710 A10 2.10846 -0.00001 -0.00001 0.00003 0.00002 2.10848 A11 2.10168 0.00001 -0.00018 0.00001 -0.00017 2.10151 A12 2.07096 0.00000 0.00019 -0.00005 0.00014 2.07110 A13 1.93480 0.00001 0.00010 0.00006 0.00016 1.93496 A14 1.89230 0.00001 0.00003 0.00012 0.00015 1.89245 A15 1.95347 -0.00001 -0.00020 -0.00009 -0.00028 1.95319 A16 1.84964 -0.00001 0.00018 -0.00030 -0.00012 1.84953 A17 1.91873 0.00000 0.00002 0.00010 0.00012 1.91885 A18 1.91172 0.00000 -0.00011 0.00009 -0.00002 1.91170 A19 1.95348 -0.00001 -0.00020 -0.00009 -0.00029 1.95319 A20 1.89229 0.00001 0.00003 0.00012 0.00015 1.89244 A21 1.93481 0.00001 0.00010 0.00006 0.00015 1.93497 A22 1.91168 0.00000 -0.00011 0.00011 0.00000 1.91168 A23 1.91875 0.00000 0.00002 0.00009 0.00011 1.91886 A24 1.84965 -0.00001 0.00018 -0.00030 -0.00012 1.84953 D1 -0.01572 -0.00001 0.00003 -0.00028 -0.00025 -0.01597 D2 3.10538 -0.00002 -0.00004 -0.00034 -0.00038 3.10500 D3 -3.08704 0.00000 0.00005 -0.00020 -0.00016 -3.08720 D4 0.03406 -0.00001 -0.00002 -0.00027 -0.00029 0.03377 D5 2.68659 -0.00001 -0.00079 -0.00013 -0.00092 2.68567 D6 -1.48607 0.00000 -0.00103 0.00003 -0.00100 -1.48707 D7 0.53738 0.00000 -0.00074 -0.00023 -0.00097 0.53641 D8 -0.52378 -0.00001 -0.00081 -0.00021 -0.00102 -0.52480 D9 1.58675 0.00000 -0.00106 -0.00004 -0.00110 1.58565 D10 -2.67299 -0.00001 -0.00076 -0.00030 -0.00107 -2.67406 D11 -2.92201 0.00000 0.00041 0.00043 0.00084 -2.92117 D12 0.23967 0.00001 0.00048 0.00047 0.00095 0.24062 D13 0.19953 0.00000 0.00034 0.00037 0.00072 0.20024 D14 -2.92197 0.00000 0.00041 0.00041 0.00082 -2.92115 D15 3.10530 -0.00002 -0.00004 -0.00030 -0.00034 3.10496 D16 0.03400 -0.00001 -0.00002 -0.00024 -0.00026 0.03374 D17 -0.01576 -0.00001 0.00003 -0.00026 -0.00023 -0.01599 D18 -3.08706 0.00000 0.00005 -0.00020 -0.00015 -3.08721 D19 -2.67289 -0.00001 -0.00076 -0.00035 -0.00111 -2.67400 D20 1.58686 -0.00001 -0.00105 -0.00009 -0.00115 1.58571 D21 -0.52372 -0.00001 -0.00081 -0.00023 -0.00104 -0.52477 D22 0.53751 0.00000 -0.00074 -0.00029 -0.00103 0.53648 D23 -1.48593 0.00000 -0.00103 -0.00003 -0.00107 -1.48700 D24 2.68667 -0.00001 -0.00079 -0.00017 -0.00096 2.68571 D25 0.73478 0.00001 0.00121 0.00039 0.00160 0.73638 D26 -1.36448 0.00000 0.00138 0.00022 0.00160 -1.36289 D27 2.89304 0.00001 0.00121 0.00047 0.00168 2.89472 D28 2.89301 0.00001 0.00121 0.00048 0.00169 2.89470 D29 0.79375 0.00000 0.00138 0.00031 0.00169 0.79544 D30 -1.23191 0.00001 0.00121 0.00056 0.00177 -1.23014 D31 -1.36451 0.00000 0.00138 0.00024 0.00161 -1.36290 D32 2.81941 -0.00002 0.00154 0.00006 0.00161 2.82102 D33 0.79375 0.00000 0.00138 0.00031 0.00169 0.79544 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002880 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-1.232833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099046 -1.417510 0.160063 2 1 0 0.101143 -2.488143 0.353043 3 6 0 1.245551 -0.717508 0.152723 4 1 0 2.196315 -1.205991 0.354351 5 6 0 1.245517 0.717545 -0.152786 6 1 0 2.196252 1.206068 -0.354452 7 6 0 0.098987 1.417508 -0.160054 8 1 0 0.101042 2.488149 -0.352996 9 6 0 -1.210006 0.746010 0.190049 10 1 0 -2.051759 1.255145 -0.293936 11 1 0 -1.376006 0.850132 1.276147 12 6 0 -1.209981 -0.746056 -0.189999 13 1 0 -1.375992 -0.850160 -1.276097 14 1 0 -2.051708 -1.255231 0.293988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087889 0.000000 3 C 1.343329 2.117770 0.000000 4 H 2.116843 2.456352 1.087760 0.000000 5 C 2.443508 3.441205 1.467212 2.204812 0.000000 6 H 3.397964 4.305488 2.204813 2.514046 1.087760 7 C 2.853034 3.939211 2.443508 3.397962 1.343329 8 H 3.939214 5.026129 3.441204 4.305482 2.117769 9 C 2.528899 3.493626 2.858852 3.929417 2.479503 10 H 3.460514 4.366437 3.868219 4.952131 3.343795 11 H 2.926367 3.765392 3.254557 4.223603 2.988613 12 C 1.512264 2.246955 2.479498 3.480044 2.858843 13 H 2.135457 2.742082 2.988580 3.942886 3.254510 14 H 2.161021 2.481598 3.343803 4.248737 3.868222 6 7 8 9 10 6 H 0.000000 7 C 2.116842 0.000000 8 H 2.456347 1.087889 0.000000 9 C 3.480047 1.512264 2.246951 0.000000 10 H 4.248726 2.161017 2.481600 1.096361 0.000000 11 H 3.942914 2.135461 2.742057 1.103633 1.756655 12 C 3.929409 2.528893 3.493627 1.539707 2.173522 13 H 4.223556 2.926334 3.765375 2.173682 2.419424 14 H 4.952133 3.460516 4.366441 2.173529 2.578301 11 12 13 14 11 H 0.000000 12 C 2.173698 0.000000 13 H 3.066748 1.103633 0.000000 14 H 2.419455 1.096361 1.756657 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113852 -1.425055 0.064323 2 1 0 0.116042 -2.506247 0.184826 3 6 0 1.260295 -0.726045 0.104124 4 1 0 2.211100 -1.226904 0.272447 5 6 0 1.260138 0.726312 -0.104132 6 1 0 2.210832 1.227381 -0.272451 7 6 0 0.113545 1.425077 -0.064310 8 1 0 0.115508 2.506274 -0.184774 9 6 0 -1.195393 0.731429 0.239789 10 1 0 -2.037184 1.271901 -0.208858 11 1 0 -1.361418 0.762220 1.330428 12 6 0 -1.195229 -0.731684 -0.239793 13 1 0 -1.361214 -0.762486 -1.330438 14 1 0 -2.036918 -1.272344 0.208819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546431 5.0410372 2.6738360 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5583906425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000001 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911871 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0102 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 0.000006757 -0.000000686 0.000002545 2 1 0.000000777 0.000000587 -0.000001496 3 6 -0.000003853 -0.000004228 -0.000006996 4 1 -0.000001614 -0.000002580 0.000001987 5 6 -0.000004251 0.000004231 0.000007329 6 1 -0.000001461 0.000002455 -0.000001840 7 6 0.000006836 0.000001726 -0.000002106 8 1 0.000000766 -0.000000897 0.000000683 9 6 -0.000001135 -0.000026169 0.000004978 10 1 0.000001936 0.000005510 0.000000631 11 1 -0.000002568 0.000001915 0.000003545 12 6 -0.000001041 0.000026376 -0.000005629 13 1 -0.000002929 -0.000002910 -0.000003404 14 1 0.000001780 -0.000005330 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026376 RMS 0.000006663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012184 RMS 0.000002696 Search for a local minimum. Step number 20 out of a maximum of 81 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 14 16 15 17 18 19 20 DE= -1.42D-07 DEPred=-1.23D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.48D-03 DXMaxT set to 9.55D-01 ITU= 0 1 1 0 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00257 0.01305 0.01377 0.01659 0.01982 Eigenvalues --- 0.02106 0.02367 0.03825 0.04085 0.05231 Eigenvalues --- 0.05468 0.09176 0.09333 0.09762 0.11859 Eigenvalues --- 0.12026 0.15245 0.15958 0.15998 0.20506 Eigenvalues --- 0.20996 0.21999 0.27002 0.29858 0.31200 Eigenvalues --- 0.31924 0.32519 0.32534 0.32654 0.34592 Eigenvalues --- 0.34951 0.35014 0.35067 0.35255 0.53885 Eigenvalues --- 0.55144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04858 -0.02627 -0.01324 -0.00907 Iteration 1 RMS(Cart)= 0.00007603 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 -0.00001 0.00000 0.00000 2.05581 R2 2.53852 -0.00001 0.00000 -0.00001 -0.00001 2.53851 R3 2.85777 0.00000 0.00000 0.00002 0.00002 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53852 -0.00001 0.00000 -0.00001 -0.00001 2.53851 R8 2.05581 0.00000 -0.00001 0.00000 0.00000 2.05581 R9 2.85776 0.00000 0.00000 0.00002 0.00002 2.85779 R10 2.07182 0.00000 0.00001 0.00000 0.00001 2.07183 R11 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R12 2.90962 -0.00001 -0.00006 -0.00001 -0.00007 2.90955 R13 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R14 2.07182 0.00000 0.00001 0.00000 0.00001 2.07183 A1 2.10849 0.00000 -0.00001 0.00000 -0.00001 2.10848 A2 2.07110 0.00000 0.00003 -0.00001 0.00002 2.07112 A3 2.10151 0.00000 -0.00002 0.00001 -0.00001 2.10149 A4 2.10711 0.00000 0.00002 -0.00002 -0.00001 2.10710 A5 2.10690 0.00000 -0.00001 0.00000 -0.00001 2.10689 A6 2.06900 0.00000 -0.00001 0.00003 0.00002 2.06902 A7 2.06900 0.00000 -0.00001 0.00003 0.00002 2.06902 A8 2.10690 0.00000 -0.00001 0.00000 -0.00001 2.10689 A9 2.10710 0.00000 0.00002 -0.00002 -0.00001 2.10710 A10 2.10848 0.00000 -0.00001 0.00000 0.00000 2.10848 A11 2.10151 0.00000 -0.00002 0.00001 -0.00002 2.10150 A12 2.07110 0.00000 0.00004 -0.00001 0.00002 2.07112 A13 1.93496 0.00000 -0.00003 -0.00002 -0.00006 1.93490 A14 1.89245 0.00000 0.00002 0.00001 0.00003 1.89247 A15 1.95319 0.00000 -0.00001 -0.00001 -0.00003 1.95316 A16 1.84953 0.00000 0.00000 -0.00002 -0.00001 1.84952 A17 1.91885 0.00000 0.00000 0.00003 0.00003 1.91888 A18 1.91170 0.00000 0.00003 0.00001 0.00004 1.91174 A19 1.95319 0.00000 -0.00001 -0.00001 -0.00003 1.95316 A20 1.89244 0.00000 0.00002 0.00001 0.00003 1.89247 A21 1.93497 0.00000 -0.00003 -0.00003 -0.00006 1.93491 A22 1.91168 0.00000 0.00003 0.00002 0.00005 1.91173 A23 1.91886 0.00000 0.00000 0.00003 0.00003 1.91888 A24 1.84953 0.00000 0.00000 -0.00002 -0.00002 1.84952 D1 -0.01597 0.00000 0.00001 -0.00005 -0.00003 -0.01600 D2 3.10500 0.00000 0.00001 0.00005 0.00006 3.10506 D3 -3.08720 0.00000 -0.00004 -0.00004 -0.00008 -3.08728 D4 0.03377 0.00000 -0.00004 0.00006 0.00002 0.03379 D5 2.68567 0.00000 -0.00013 -0.00003 -0.00016 2.68551 D6 -1.48707 0.00000 -0.00008 0.00000 -0.00009 -1.48716 D7 0.53641 0.00000 -0.00009 -0.00004 -0.00012 0.53629 D8 -0.52480 0.00000 -0.00008 -0.00004 -0.00012 -0.52492 D9 1.58565 0.00000 -0.00004 -0.00001 -0.00005 1.58560 D10 -2.67406 0.00000 -0.00004 -0.00004 -0.00008 -2.67414 D11 -2.92117 0.00000 0.00010 0.00003 0.00013 -2.92105 D12 0.24062 0.00000 0.00010 -0.00008 0.00002 0.24065 D13 0.20024 0.00000 0.00009 0.00012 0.00021 0.20046 D14 -2.92115 0.00000 0.00010 0.00001 0.00011 -2.92104 D15 3.10496 0.00000 0.00001 0.00007 0.00008 3.10504 D16 0.03374 0.00000 -0.00004 0.00007 0.00003 0.03377 D17 -0.01599 0.00000 0.00002 -0.00004 -0.00002 -0.01601 D18 -3.08721 0.00000 -0.00004 -0.00004 -0.00007 -3.08728 D19 -2.67400 0.00000 -0.00004 -0.00007 -0.00011 -2.67411 D20 1.58571 0.00000 -0.00004 -0.00004 -0.00008 1.58563 D21 -0.52477 0.00000 -0.00008 -0.00005 -0.00013 -0.52490 D22 0.53648 0.00000 -0.00009 -0.00007 -0.00016 0.53632 D23 -1.48700 0.00000 -0.00009 -0.00004 -0.00013 -1.48713 D24 2.68571 0.00000 -0.00013 -0.00005 -0.00018 2.68553 D25 0.73638 0.00000 0.00014 0.00002 0.00016 0.73654 D26 -1.36289 0.00000 0.00011 0.00000 0.00011 -1.36278 D27 2.89472 0.00000 0.00008 0.00000 0.00008 2.89480 D28 2.89470 0.00000 0.00009 0.00001 0.00009 2.89479 D29 0.79544 0.00000 0.00005 -0.00001 0.00004 0.79548 D30 -1.23014 0.00000 0.00003 -0.00002 0.00001 -1.23013 D31 -1.36290 0.00000 0.00011 0.00001 0.00012 -1.36278 D32 2.82102 0.00000 0.00007 -0.00001 0.00007 2.82108 D33 0.79544 0.00000 0.00005 -0.00001 0.00004 0.79548 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.746405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8074 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.6654 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.4074 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7284 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7165 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5448 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.545 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7166 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7282 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8073 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.4078 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6651 -DE/DX = 0.0 ! ! A13 A(7,9,10) 110.865 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.4292 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.9093 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9702 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5322 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9097 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.4289 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.8654 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.531 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9425 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9704 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.915 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9034 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -176.8835 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.935 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 153.8773 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -85.2028 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 30.734 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -30.0689 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 90.851 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -153.2122 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3708 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7867 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.473 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3695 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.901 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.9332 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.9161 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -176.8839 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -153.209 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 90.8544 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -30.067 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 30.7378 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -85.1988 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 153.8798 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 42.1914 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -78.0876 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 165.8552 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 165.8541 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5752 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.482 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -78.0886 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.6325 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099046 -1.417510 0.160063 2 1 0 0.101143 -2.488143 0.353043 3 6 0 1.245551 -0.717508 0.152723 4 1 0 2.196315 -1.205991 0.354351 5 6 0 1.245517 0.717545 -0.152786 6 1 0 2.196252 1.206068 -0.354452 7 6 0 0.098987 1.417508 -0.160054 8 1 0 0.101042 2.488149 -0.352996 9 6 0 -1.210006 0.746010 0.190049 10 1 0 -2.051759 1.255145 -0.293936 11 1 0 -1.376006 0.850132 1.276147 12 6 0 -1.209981 -0.746056 -0.189999 13 1 0 -1.375992 -0.850160 -1.276097 14 1 0 -2.051708 -1.255231 0.293988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087889 0.000000 3 C 1.343329 2.117770 0.000000 4 H 2.116843 2.456352 1.087760 0.000000 5 C 2.443508 3.441205 1.467212 2.204812 0.000000 6 H 3.397964 4.305488 2.204813 2.514046 1.087760 7 C 2.853034 3.939211 2.443508 3.397962 1.343329 8 H 3.939214 5.026129 3.441204 4.305482 2.117769 9 C 2.528899 3.493626 2.858852 3.929417 2.479503 10 H 3.460514 4.366437 3.868219 4.952131 3.343795 11 H 2.926367 3.765392 3.254557 4.223603 2.988613 12 C 1.512264 2.246955 2.479498 3.480044 2.858843 13 H 2.135457 2.742082 2.988580 3.942886 3.254510 14 H 2.161021 2.481598 3.343803 4.248737 3.868222 6 7 8 9 10 6 H 0.000000 7 C 2.116842 0.000000 8 H 2.456347 1.087889 0.000000 9 C 3.480047 1.512264 2.246951 0.000000 10 H 4.248726 2.161017 2.481600 1.096361 0.000000 11 H 3.942914 2.135461 2.742057 1.103633 1.756655 12 C 3.929409 2.528893 3.493627 1.539707 2.173522 13 H 4.223556 2.926334 3.765375 2.173682 2.419424 14 H 4.952133 3.460516 4.366441 2.173529 2.578301 11 12 13 14 11 H 0.000000 12 C 2.173698 0.000000 13 H 3.066748 1.103633 0.000000 14 H 2.419455 1.096361 1.756657 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113852 -1.425055 0.064323 2 1 0 0.116042 -2.506247 0.184826 3 6 0 1.260295 -0.726045 0.104124 4 1 0 2.211100 -1.226904 0.272447 5 6 0 1.260138 0.726312 -0.104132 6 1 0 2.210832 1.227381 -0.272451 7 6 0 0.113545 1.425077 -0.064310 8 1 0 0.115508 2.506274 -0.184774 9 6 0 -1.195393 0.731429 0.239789 10 1 0 -2.037184 1.271901 -0.208858 11 1 0 -1.361418 0.762220 1.330428 12 6 0 -1.195229 -0.731684 -0.239793 13 1 0 -1.361214 -0.762486 -1.330438 14 1 0 -2.036918 -1.272344 0.208819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546431 5.0410372 2.6738360 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73481 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32813 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13980 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17388 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23453 0.25638 0.26986 0.34214 0.40892 Alpha virt. eigenvalues -- 0.48242 0.48783 0.53096 0.55216 0.58235 Alpha virt. eigenvalues -- 0.58618 0.60160 0.60876 0.63739 0.64307 Alpha virt. eigenvalues -- 0.64835 0.66196 0.72450 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83399 0.85025 0.85169 0.86527 0.87669 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94334 0.95276 0.96500 Alpha virt. eigenvalues -- 1.06338 1.06651 1.08624 1.16671 1.25071 Alpha virt. eigenvalues -- 1.34542 1.38588 1.41092 1.50863 1.51742 Alpha virt. eigenvalues -- 1.57908 1.59837 1.70378 1.72754 1.85288 Alpha virt. eigenvalues -- 1.86104 1.90201 1.93361 1.94357 2.00716 Alpha virt. eigenvalues -- 2.03643 2.05497 2.18136 2.18776 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32797 2.38329 2.38950 2.52025 Alpha virt. eigenvalues -- 2.53030 2.55998 2.60915 2.67929 2.69184 Alpha virt. eigenvalues -- 2.74444 2.94599 3.17494 4.09918 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37326 4.38663 4.60245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934212 0.361436 0.665120 -0.050021 -0.032210 0.005828 2 H 0.361436 0.600699 -0.035831 -0.008026 0.005069 -0.000167 3 C 0.665120 -0.035831 4.826544 0.361584 0.435964 -0.047883 4 H -0.050021 -0.008026 0.361584 0.614986 -0.047883 -0.005104 5 C -0.032210 0.005069 0.435964 -0.047883 4.826542 0.361584 6 H 0.005828 -0.000167 -0.047883 -0.005104 0.361584 0.614986 7 C -0.039840 0.000277 -0.032209 0.005828 0.665121 -0.050021 8 H 0.000277 0.000013 0.005069 -0.000167 -0.035831 -0.008026 9 C -0.028045 0.003777 -0.027373 -0.000093 -0.035424 0.006481 10 H 0.003797 -0.000140 0.000777 0.000009 0.003140 -0.000148 11 H 0.001469 0.000035 0.003807 0.000007 -0.007367 -0.000178 12 C 0.371964 -0.051532 -0.035423 0.006481 -0.027372 -0.000093 13 H -0.041263 0.002541 -0.007368 -0.000178 0.003807 0.000007 14 H -0.029602 -0.004160 0.003140 -0.000148 0.000777 0.000009 7 8 9 10 11 12 1 C -0.039840 0.000277 -0.028045 0.003797 0.001469 0.371964 2 H 0.000277 0.000013 0.003777 -0.000140 0.000035 -0.051532 3 C -0.032209 0.005069 -0.027373 0.000777 0.003807 -0.035423 4 H 0.005828 -0.000167 -0.000093 0.000009 0.000007 0.006481 5 C 0.665121 -0.035831 -0.035424 0.003140 -0.007367 -0.027372 6 H -0.050021 -0.008026 0.006481 -0.000148 -0.000178 -0.000093 7 C 4.934213 0.361436 0.371963 -0.029603 -0.041262 -0.028046 8 H 0.361436 0.600700 -0.051532 -0.004159 0.002541 0.003777 9 C 0.371963 -0.051532 5.031068 0.364910 0.359881 0.372919 10 H -0.029603 -0.004159 0.364910 0.599597 -0.037746 -0.032907 11 H -0.041262 0.002541 0.359881 -0.037746 0.606484 -0.036891 12 C -0.028046 0.003777 0.372919 -0.032907 -0.036891 5.031065 13 H 0.001469 0.000035 -0.036893 -0.006984 0.006697 0.359883 14 H 0.003797 -0.000140 -0.032906 -0.000078 -0.006983 0.364910 13 14 1 C -0.041263 -0.029602 2 H 0.002541 -0.004160 3 C -0.007368 0.003140 4 H -0.000178 -0.000148 5 C 0.003807 0.000777 6 H 0.000007 0.000009 7 C 0.001469 0.003797 8 H 0.000035 -0.000140 9 C -0.036893 -0.032906 10 H -0.006984 -0.000078 11 H 0.006697 -0.006983 12 C 0.359883 0.364910 13 H 0.606484 -0.037746 14 H -0.037746 0.599597 Mulliken charges: 1 1 C -0.123123 2 H 0.126007 3 C -0.115917 4 H 0.122727 5 C -0.115916 6 H 0.122726 7 C -0.123124 8 H 0.126007 9 C -0.298734 10 H 0.139534 11 H 0.149508 12 C -0.298736 13 H 0.149508 14 H 0.139533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 3 C 0.006810 5 C 0.006810 7 C 0.002883 9 C -0.009693 12 C -0.009694 Electronic spatial extent (au): = 508.2594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3776 Y= 0.0000 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2383 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5502 YY= 1.2192 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8055 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2159 XXY= 0.0005 XXZ= 0.0001 XZZ= -2.6603 YZZ= -0.0003 YYZ= 0.0001 XYZ= -0.6662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9036 YYYY= -295.4628 ZZZZ= -60.8210 XXXY= 0.0004 XXXZ= 0.0010 YYYX= -0.0008 YYYZ= -4.1331 ZZZX= -0.0002 ZZZY= 1.8242 XXYY= -102.1062 XXZZ= -65.2251 YYZZ= -67.0443 XXYZ= -2.9987 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 2.185583906425D+02 E-N=-9.769062135734D+02 KE= 2.310702692094D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C6H8|AP6715|22-Jan -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,0.0990456463,-1.4175097705,0.160063 0901|H,0.1011426393,-2.4881432933,0.3530427609|C,1.2455511696,-0.71750 76096,0.1527229386|H,2.1963148883,-1.2059905766,0.3543508915|C,1.24551 67664,0.7175450434,-0.152785837|H,2.1962517356,1.2060678719,-0.3544520 838|C,0.0989865816,1.4175079426,-0.1600541719|H,0.1010418698,2.4881489 341,-0.3529955808|C,-1.2100056911,0.7460100591,0.1900487074|H,-2.05175 93162,1.2551447491,-0.2939355209|H,-1.3760060869,0.8501322775,1.276146 8517|C,-1.2099807801,-0.7460561597,-0.1899985825|H,-1.3759915748,-0.85 0159939,-1.2760968999|H,-2.0517078476,-1.2552305291,0.2939884366||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.005e-009|RMSF=6. 663e-006|Dipole=-0.1485709,0.0000024,0.0000074|Quadrupole=1.1525077,0. 853058,-2.0055657,-0.0000052,-0.0000586,-0.4941622|PG=C01 [X(C6H8)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 15 minutes 47.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:02:38 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0990456463,-1.4175097705,0.1600630901 H,0,0.1011426393,-2.4881432933,0.3530427609 C,0,1.2455511696,-0.7175076096,0.1527229386 H,0,2.1963148883,-1.2059905766,0.3543508915 C,0,1.2455167664,0.7175450434,-0.152785837 H,0,2.1962517356,1.2060678719,-0.3544520838 C,0,0.0989865816,1.4175079426,-0.1600541719 H,0,0.1010418698,2.4881489341,-0.3529955808 C,0,-1.2100056911,0.7460100591,0.1900487074 H,0,-2.0517593162,1.2551447491,-0.2939355209 H,0,-1.3760060869,0.8501322775,1.2761468517 C,0,-1.2099807801,-0.7460561597,-0.1899985825 H,0,-1.3759915748,-0.850159939,-1.2760968999 H,0,-2.0517078476,-1.2552305291,0.2939884366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4672 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8074 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.6654 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 120.4074 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7284 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7165 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5448 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.545 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.7166 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7282 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8073 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.4078 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.6651 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 110.865 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 108.4292 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 111.9093 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9702 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9419 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5322 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.9097 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 108.4289 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 110.8654 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.531 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9425 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9704 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.915 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.9034 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -176.8835 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 1.935 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 153.8773 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -85.2028 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 30.734 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) -30.0689 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) 90.851 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) -153.2122 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -167.3708 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 13.7867 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 11.473 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) -167.3695 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 177.901 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) 1.9332 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.9161 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -176.8839 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) -153.209 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 90.8544 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) -30.067 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) 30.7378 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -85.1988 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 153.8798 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,1) 42.1914 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) -78.0876 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) 165.8552 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 165.8541 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 45.5752 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -70.482 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -78.0886 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 161.6325 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 45.5753 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 0.099046 -1.417510 0.160063 2 1 0 0.101143 -2.488143 0.353043 3 6 0 1.245551 -0.717508 0.152723 4 1 0 2.196315 -1.205991 0.354351 5 6 0 1.245517 0.717545 -0.152786 6 1 0 2.196252 1.206068 -0.354452 7 6 0 0.098987 1.417508 -0.160054 8 1 0 0.101042 2.488149 -0.352996 9 6 0 -1.210006 0.746010 0.190049 10 1 0 -2.051759 1.255145 -0.293936 11 1 0 -1.376006 0.850132 1.276147 12 6 0 -1.209981 -0.746056 -0.189999 13 1 0 -1.375992 -0.850160 -1.276097 14 1 0 -2.051708 -1.255231 0.293988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087889 0.000000 3 C 1.343329 2.117770 0.000000 4 H 2.116843 2.456352 1.087760 0.000000 5 C 2.443508 3.441205 1.467212 2.204812 0.000000 6 H 3.397964 4.305488 2.204813 2.514046 1.087760 7 C 2.853034 3.939211 2.443508 3.397962 1.343329 8 H 3.939214 5.026129 3.441204 4.305482 2.117769 9 C 2.528899 3.493626 2.858852 3.929417 2.479503 10 H 3.460514 4.366437 3.868219 4.952131 3.343795 11 H 2.926367 3.765392 3.254557 4.223603 2.988613 12 C 1.512264 2.246955 2.479498 3.480044 2.858843 13 H 2.135457 2.742082 2.988580 3.942886 3.254510 14 H 2.161021 2.481598 3.343803 4.248737 3.868222 6 7 8 9 10 6 H 0.000000 7 C 2.116842 0.000000 8 H 2.456347 1.087889 0.000000 9 C 3.480047 1.512264 2.246951 0.000000 10 H 4.248726 2.161017 2.481600 1.096361 0.000000 11 H 3.942914 2.135461 2.742057 1.103633 1.756655 12 C 3.929409 2.528893 3.493627 1.539707 2.173522 13 H 4.223556 2.926334 3.765375 2.173682 2.419424 14 H 4.952133 3.460516 4.366441 2.173529 2.578301 11 12 13 14 11 H 0.000000 12 C 2.173698 0.000000 13 H 3.066748 1.103633 0.000000 14 H 2.419455 1.096361 1.756657 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113852 -1.425055 0.064323 2 1 0 0.116042 -2.506247 0.184826 3 6 0 1.260295 -0.726045 0.104124 4 1 0 2.211100 -1.226904 0.272447 5 6 0 1.260138 0.726312 -0.104132 6 1 0 2.210832 1.227381 -0.272451 7 6 0 0.113545 1.425077 -0.064310 8 1 0 0.115508 2.506274 -0.184774 9 6 0 -1.195393 0.731429 0.239789 10 1 0 -2.037184 1.271901 -0.208858 11 1 0 -1.361418 0.762220 1.330428 12 6 0 -1.195229 -0.731684 -0.239793 13 1 0 -1.361214 -0.762486 -1.330438 14 1 0 -2.036918 -1.272344 0.208819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546431 5.0410372 2.6738360 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5583906425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of cyclohexadiene reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911871 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.41D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73481 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32813 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13980 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17388 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23453 0.25638 0.26986 0.34214 0.40892 Alpha virt. eigenvalues -- 0.48242 0.48783 0.53096 0.55216 0.58235 Alpha virt. eigenvalues -- 0.58618 0.60160 0.60876 0.63739 0.64307 Alpha virt. eigenvalues -- 0.64835 0.66196 0.72450 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83399 0.85025 0.85169 0.86527 0.87669 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94334 0.95276 0.96500 Alpha virt. eigenvalues -- 1.06338 1.06651 1.08624 1.16671 1.25071 Alpha virt. eigenvalues -- 1.34542 1.38588 1.41092 1.50863 1.51742 Alpha virt. eigenvalues -- 1.57908 1.59837 1.70378 1.72754 1.85288 Alpha virt. eigenvalues -- 1.86104 1.90201 1.93361 1.94357 2.00716 Alpha virt. eigenvalues -- 2.03643 2.05497 2.18136 2.18776 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32797 2.38329 2.38950 2.52025 Alpha virt. eigenvalues -- 2.53030 2.55998 2.60915 2.67929 2.69184 Alpha virt. eigenvalues -- 2.74444 2.94599 3.17494 4.09918 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37326 4.38663 4.60245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934212 0.361436 0.665120 -0.050021 -0.032210 0.005828 2 H 0.361436 0.600700 -0.035831 -0.008026 0.005069 -0.000167 3 C 0.665120 -0.035831 4.826544 0.361584 0.435964 -0.047883 4 H -0.050021 -0.008026 0.361584 0.614986 -0.047883 -0.005104 5 C -0.032210 0.005069 0.435964 -0.047883 4.826542 0.361584 6 H 0.005828 -0.000167 -0.047883 -0.005104 0.361584 0.614986 7 C -0.039840 0.000277 -0.032209 0.005828 0.665121 -0.050021 8 H 0.000277 0.000013 0.005069 -0.000167 -0.035831 -0.008026 9 C -0.028045 0.003777 -0.027373 -0.000093 -0.035424 0.006481 10 H 0.003797 -0.000140 0.000777 0.000009 0.003140 -0.000148 11 H 0.001469 0.000035 0.003807 0.000007 -0.007367 -0.000178 12 C 0.371964 -0.051532 -0.035423 0.006481 -0.027372 -0.000093 13 H -0.041263 0.002541 -0.007368 -0.000178 0.003807 0.000007 14 H -0.029602 -0.004160 0.003140 -0.000148 0.000777 0.000009 7 8 9 10 11 12 1 C -0.039840 0.000277 -0.028045 0.003797 0.001469 0.371964 2 H 0.000277 0.000013 0.003777 -0.000140 0.000035 -0.051532 3 C -0.032209 0.005069 -0.027373 0.000777 0.003807 -0.035423 4 H 0.005828 -0.000167 -0.000093 0.000009 0.000007 0.006481 5 C 0.665121 -0.035831 -0.035424 0.003140 -0.007367 -0.027372 6 H -0.050021 -0.008026 0.006481 -0.000148 -0.000178 -0.000093 7 C 4.934212 0.361436 0.371963 -0.029603 -0.041262 -0.028046 8 H 0.361436 0.600700 -0.051532 -0.004159 0.002541 0.003777 9 C 0.371963 -0.051532 5.031068 0.364910 0.359881 0.372919 10 H -0.029603 -0.004159 0.364910 0.599597 -0.037746 -0.032907 11 H -0.041262 0.002541 0.359881 -0.037746 0.606484 -0.036891 12 C -0.028046 0.003777 0.372919 -0.032907 -0.036891 5.031065 13 H 0.001469 0.000035 -0.036893 -0.006984 0.006697 0.359883 14 H 0.003797 -0.000140 -0.032906 -0.000078 -0.006983 0.364910 13 14 1 C -0.041263 -0.029602 2 H 0.002541 -0.004160 3 C -0.007368 0.003140 4 H -0.000178 -0.000148 5 C 0.003807 0.000777 6 H 0.000007 0.000009 7 C 0.001469 0.003797 8 H 0.000035 -0.000140 9 C -0.036893 -0.032906 10 H -0.006984 -0.000078 11 H 0.006697 -0.006983 12 C 0.359883 0.364910 13 H 0.606484 -0.037746 14 H -0.037746 0.599597 Mulliken charges: 1 1 C -0.123123 2 H 0.126007 3 C -0.115917 4 H 0.122727 5 C -0.115916 6 H 0.122726 7 C -0.123124 8 H 0.126007 9 C -0.298734 10 H 0.139534 11 H 0.149508 12 C -0.298736 13 H 0.149508 14 H 0.139533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 3 C 0.006810 5 C 0.006810 7 C 0.002883 9 C -0.009693 12 C -0.009695 APT charges: 1 1 C -0.029399 2 H -0.002479 3 C 0.000937 4 H 0.001355 5 C 0.000935 6 H 0.001355 7 C -0.029397 8 H -0.002480 9 C 0.103909 10 H -0.030998 11 H -0.043325 12 C 0.103911 13 H -0.043325 14 H -0.030999 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031878 3 C 0.002291 5 C 0.002289 7 C -0.031877 9 C 0.029587 12 C 0.029588 Electronic spatial extent (au): = 508.2594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3776 Y= 0.0000 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2383 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5502 YY= 1.2192 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8055 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2159 XXY= 0.0005 XXZ= 0.0001 XZZ= -2.6603 YZZ= -0.0003 YYZ= 0.0001 XYZ= -0.6662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9036 YYYY= -295.4628 ZZZZ= -60.8210 XXXY= 0.0004 XXXZ= 0.0010 YYYX= -0.0008 YYYZ= -4.1331 ZZZX= -0.0002 ZZZY= 1.8242 XXYY= -102.1062 XXZZ= -65.2251 YYZZ= -67.0443 XXYZ= -2.9987 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 2.185583906425D+02 E-N=-9.769062119717D+02 KE= 2.310702687673D+02 Exact polarizability: 69.201 0.000 69.204 0.000 -1.584 34.739 Approx polarizability: 104.991 0.000 105.301 0.000 -2.447 51.099 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 --- -12.5141 -7.8980 -4.9323 0.0004 0.0005 0.0007 Low frequencies --- 189.0112 300.9589 480.9450 Diagonal vibrational polarizability: 0.9957082 1.1419928 3.9888834 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 -- 189.0112 300.9584 480.9450 Red. masses -- 1.7770 2.2136 2.7307 Frc consts -- 0.0374 0.1181 0.3722 IR Inten -- 0.5322 0.7618 5.2759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 2 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 3 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 4 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 5 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 6 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 7 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 0.05 0.05 8 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 9 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 10 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 11 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 12 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 13 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3315 572.5917 674.7166 Red. masses -- 2.1597 5.4074 1.2804 Frc consts -- 0.3432 1.0445 0.3434 IR Inten -- 0.2280 0.1700 51.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 2 1 0.01 0.01 0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 3 6 0.00 0.02 0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 4 1 -0.04 0.08 0.52 0.06 -0.22 0.05 0.03 0.07 0.43 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 6 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 7 6 0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 8 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 9 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 10 1 0.13 0.05 -0.23 -0.03 0.19 0.03 -0.13 0.01 0.16 11 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 0.19 0.02 0.03 12 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 13 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 -0.19 0.02 0.03 14 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 0.13 0.01 0.16 7 8 9 A A A Frequencies -- 765.2611 781.6924 858.7166 Red. masses -- 1.6608 1.4977 3.3434 Frc consts -- 0.5730 0.5392 1.4526 IR Inten -- 8.0486 0.7910 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.08 0.01 -0.05 -0.03 0.10 -0.13 0.03 2 1 -0.07 0.02 -0.16 -0.07 0.02 0.62 0.31 -0.15 -0.06 3 6 0.09 -0.06 0.02 0.01 -0.04 -0.13 0.08 -0.02 0.04 4 1 0.13 -0.06 -0.23 -0.02 0.03 0.26 0.14 0.04 -0.05 5 6 -0.09 -0.06 0.02 0.01 0.04 0.13 0.08 0.02 -0.04 6 1 -0.13 -0.06 -0.23 -0.02 -0.03 -0.26 0.14 -0.04 0.05 7 6 -0.02 0.05 0.08 0.01 0.05 0.03 0.10 0.13 -0.03 8 1 0.07 0.02 -0.16 -0.07 -0.02 -0.62 0.31 0.15 0.06 9 6 -0.01 0.03 -0.09 0.00 0.01 0.03 -0.20 0.16 0.06 10 1 -0.13 0.16 0.31 0.03 0.01 -0.04 -0.25 0.29 0.30 11 1 0.22 -0.42 -0.03 -0.10 0.00 0.01 0.05 0.04 0.10 12 6 0.01 0.03 -0.09 0.00 -0.01 -0.03 -0.20 -0.16 -0.06 13 1 -0.22 -0.42 -0.03 -0.10 0.00 -0.01 0.05 -0.04 -0.10 14 1 0.13 0.16 0.31 0.03 -0.01 0.04 -0.25 -0.29 -0.30 10 11 12 A A A Frequencies -- 938.1866 971.1918 972.5806 Red. masses -- 2.2688 2.7578 1.3135 Frc consts -- 1.1766 1.5326 0.7320 IR Inten -- 5.3771 0.6528 2.1781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 2 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 3 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 4 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 6 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 7 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 8 1 0.23 0.15 -0.05 0.42 -0.11 -0.10 0.06 0.09 0.43 9 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 10 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 11 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 12 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 13 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 14 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2925 1012.5886 1053.4134 Red. masses -- 1.2516 3.2652 1.9998 Frc consts -- 0.7217 1.9726 1.3075 IR Inten -- 0.0435 2.6491 1.0986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 2 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 3 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 4 1 -0.07 0.05 0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 6 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 7 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 8 1 0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 9 6 0.00 0.02 -0.01 0.17 -0.09 0.03 0.02 0.01 0.18 10 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 11 1 0.06 0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 12 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 13 1 0.06 -0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 14 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0409 1182.5791 1201.1941 Red. masses -- 1.7037 1.0322 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0340 0.0084 4.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 3 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 1 -0.16 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 5 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 7 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 8 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 9 6 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 10 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 11 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 12 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 13 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 14 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4760 1280.9128 1369.8292 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9545 1.1733 1.4232 IR Inten -- 0.9354 5.0280 0.5175 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 2 1 0.53 0.04 0.08 0.20 -0.02 0.00 0.33 0.00 0.04 3 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 4 1 -0.21 -0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 5 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 6 1 0.21 -0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 7 6 -0.04 0.03 -0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 8 1 -0.53 0.04 0.08 0.20 0.02 0.00 -0.33 0.00 0.04 9 6 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 10 1 0.05 0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 11 1 -0.06 -0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 12 6 0.00 0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 13 1 0.06 -0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 14 1 -0.05 0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.3647 1418.5150 1456.0547 Red. masses -- 1.5658 1.5850 1.6794 Frc consts -- 1.7553 1.8791 2.0978 IR Inten -- 2.7522 1.4578 0.0657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 2 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 3 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 4 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 5 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 6 1 0.06 -0.08 0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 7 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 8 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 9 6 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 10 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 11 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 12 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 13 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0383 1510.5793 1659.5049 Red. masses -- 1.0805 1.1067 7.0650 Frc consts -- 1.4305 1.4878 11.4635 IR Inten -- 1.7436 2.1595 1.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 2 1 0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 3 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 4 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 6 1 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 8 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 10 1 0.16 -0.10 -0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 11 1 0.42 -0.24 0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 12 6 0.04 0.03 0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 13 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 14 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.3304 2980.0044 2991.1520 Red. masses -- 5.3620 1.0749 1.0699 Frc consts -- 9.3934 5.6240 5.6400 IR Inten -- 0.5253 14.8754 63.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.04 -0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 10 1 0.12 0.03 -0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 11 1 0.07 -0.01 0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 12 6 -0.04 -0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 13 1 -0.07 -0.01 0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.68 14 1 -0.12 0.03 -0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.7310 3076.0438 3166.1170 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0879 6.0544 6.4003 IR Inten -- 25.3729 41.9733 0.2054 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 0.04 0.00 2 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 0.05 9 6 0.04 -0.03 0.04 0.04 -0.03 0.03 0.00 0.00 0.00 10 1 -0.53 0.34 -0.29 -0.53 0.34 -0.29 0.02 -0.01 0.01 11 1 0.03 -0.01 -0.16 0.02 -0.01 -0.04 0.00 0.00 0.00 12 6 -0.04 -0.03 0.04 0.04 0.03 -0.03 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.16 0.02 0.01 0.05 0.00 0.00 0.00 14 1 0.52 0.33 -0.28 -0.54 -0.35 0.30 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.1954 3187.6810 3197.0570 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3192 58.2615 23.5497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 3 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 4 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 7 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 8 1 0.00 -0.57 0.06 0.00 0.55 -0.06 0.00 0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04622 358.00990 674.96332 X 1.00000 0.00062 0.00000 Y -0.00062 1.00000 -0.00109 Z 0.00000 0.00109 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24193 0.12832 Rotational constants (GHZ): 5.05464 5.04104 2.67384 Zero-point vibrational energy 322398.8 (Joules/Mol) 77.05517 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.94 433.01 691.97 747.20 823.83 (Kelvin) 970.77 1101.04 1124.68 1235.50 1349.84 1397.33 1399.32 1423.37 1456.89 1515.63 1551.06 1701.47 1728.25 1745.92 1842.95 1970.88 1984.60 2040.92 2094.94 2156.78 2173.38 2387.65 2480.92 4287.56 4303.60 4425.29 4425.74 4555.33 4565.51 4586.36 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.004 7.348 Vibration 1 0.633 1.855 2.238 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328299D-43 -43.483731 -100.124990 Total V=0 0.995490D+13 12.998037 29.929086 Vib (Bot) 0.110885D-55 -55.955127 -128.841440 Vib (Bot) 1 0.105926D+01 0.025003 0.057571 Vib (Bot) 2 0.631563D+00 -0.199584 -0.459558 Vib (Bot) 3 0.347464D+00 -0.459090 -1.057095 Vib (Bot) 4 0.311001D+00 -0.507238 -1.167958 Vib (Bot) 5 0.268099D+00 -0.571705 -1.316399 Vib (V=0) 0.336234D+01 0.526641 1.212636 Vib (V=0) 1 0.167134D+01 0.223064 0.513625 Vib (V=0) 2 0.130553D+01 0.115785 0.266606 Vib (V=0) 3 0.110888D+01 0.044883 0.103348 Vib (V=0) 4 0.108883D+01 0.036960 0.085105 Vib (V=0) 5 0.106734D+01 0.028304 0.065172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105147D+06 5.021796 11.563113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006786 -0.000000664 0.000002544 2 1 0.000000775 0.000000586 -0.000001496 3 6 -0.000003888 -0.000004223 -0.000007002 4 1 -0.000001612 -0.000002580 0.000001988 5 6 -0.000004284 0.000004226 0.000007335 6 1 -0.000001459 0.000002456 -0.000001842 7 6 0.000006864 0.000001705 -0.000002105 8 1 0.000000763 -0.000000896 0.000000682 9 6 -0.000001120 -0.000026160 0.000004976 10 1 0.000001930 0.000005512 0.000000629 11 1 -0.000002573 0.000001913 0.000003547 12 6 -0.000001025 0.000026366 -0.000005626 13 1 -0.000002933 -0.000002908 -0.000003407 14 1 0.000001775 -0.000005331 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026366 RMS 0.000006664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012183 RMS 0.000002698 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02547 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05233 0.07532 0.08054 0.09379 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12502 0.18102 Eigenvalues --- 0.18335 0.20185 0.25966 0.27278 0.28425 Eigenvalues --- 0.31776 0.31912 0.32924 0.33642 0.33923 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56514 Eigenvalues --- 0.57607 Angle between quadratic step and forces= 58.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53852 -0.00001 0.00000 -0.00001 -0.00001 2.53851 R3 2.85777 0.00000 0.00000 0.00003 0.00003 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53852 -0.00001 0.00000 -0.00001 -0.00001 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85776 0.00000 0.00000 0.00003 0.00003 2.85779 R10 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R11 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R12 2.90962 -0.00001 0.00000 -0.00007 -0.00007 2.90955 R13 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R14 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 A1 2.10849 0.00000 0.00000 0.00000 0.00000 2.10848 A2 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A3 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A4 2.10711 0.00000 0.00000 -0.00002 -0.00002 2.10709 A5 2.10690 0.00000 0.00000 -0.00001 -0.00001 2.10689 A6 2.06900 0.00000 0.00000 0.00003 0.00003 2.06903 A7 2.06900 0.00000 0.00000 0.00003 0.00003 2.06903 A8 2.10690 0.00000 0.00000 -0.00001 -0.00001 2.10689 A9 2.10710 0.00000 0.00000 -0.00002 -0.00002 2.10709 A10 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A11 2.10151 0.00000 0.00000 -0.00001 -0.00001 2.10151 A12 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A13 1.93496 0.00000 0.00000 -0.00007 -0.00007 1.93489 A14 1.89245 0.00000 0.00000 0.00002 0.00002 1.89247 A15 1.95319 0.00000 0.00000 -0.00002 -0.00002 1.95317 A16 1.84953 0.00000 0.00000 -0.00002 -0.00002 1.84951 A17 1.91885 0.00000 0.00000 0.00005 0.00005 1.91889 A18 1.91170 0.00000 0.00000 0.00004 0.00004 1.91174 A19 1.95319 0.00000 0.00000 -0.00003 -0.00003 1.95317 A20 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A21 1.93497 0.00000 0.00000 -0.00007 -0.00007 1.93489 A22 1.91168 0.00000 0.00000 0.00006 0.00006 1.91174 A23 1.91886 0.00000 0.00000 0.00004 0.00004 1.91889 A24 1.84953 0.00000 0.00000 -0.00002 -0.00002 1.84951 D1 -0.01597 0.00000 0.00000 -0.00004 -0.00004 -0.01601 D2 3.10500 0.00000 0.00000 0.00004 0.00004 3.10505 D3 -3.08720 0.00000 0.00000 -0.00009 -0.00009 -3.08729 D4 0.03377 0.00000 0.00000 -0.00001 -0.00001 0.03376 D5 2.68567 0.00000 0.00000 -0.00012 -0.00012 2.68555 D6 -1.48707 0.00000 0.00000 -0.00004 -0.00004 -1.48711 D7 0.53641 0.00000 0.00000 -0.00009 -0.00009 0.53632 D8 -0.52480 0.00000 0.00000 -0.00007 -0.00007 -0.52487 D9 1.58565 0.00000 0.00000 0.00001 0.00001 1.58566 D10 -2.67406 0.00000 0.00000 -0.00004 -0.00004 -2.67410 D11 -2.92117 0.00000 0.00000 0.00013 0.00013 -2.92104 D12 0.24062 0.00000 0.00000 0.00003 0.00003 0.24065 D13 0.20024 0.00000 0.00000 0.00021 0.00021 0.20045 D14 -2.92115 0.00000 0.00000 0.00010 0.00010 -2.92104 D15 3.10496 0.00000 0.00000 0.00009 0.00009 3.10504 D16 0.03374 0.00000 0.00000 0.00002 0.00002 0.03376 D17 -0.01599 0.00000 0.00000 -0.00002 -0.00002 -0.01601 D18 -3.08721 0.00000 0.00000 -0.00008 -0.00008 -3.08729 D19 -2.67400 0.00000 0.00000 -0.00009 -0.00009 -2.67410 D20 1.58571 0.00000 0.00000 -0.00005 -0.00005 1.58566 D21 -0.52477 0.00000 0.00000 -0.00010 -0.00010 -0.52487 D22 0.53648 0.00000 0.00000 -0.00016 -0.00016 0.53632 D23 -1.48700 0.00000 0.00000 -0.00011 -0.00011 -1.48711 D24 2.68571 0.00000 0.00000 -0.00016 -0.00016 2.68555 D25 0.73638 0.00000 0.00000 0.00011 0.00011 0.73648 D26 -1.36289 0.00000 0.00000 0.00005 0.00005 -1.36283 D27 2.89472 0.00000 0.00000 0.00002 0.00002 2.89474 D28 2.89470 0.00000 0.00000 0.00004 0.00004 2.89474 D29 0.79544 0.00000 0.00000 -0.00002 -0.00002 0.79542 D30 -1.23014 0.00000 0.00000 -0.00005 -0.00005 -1.23019 D31 -1.36290 0.00000 0.00000 0.00007 0.00007 -1.36283 D32 2.82102 0.00000 0.00000 0.00001 0.00001 2.82103 D33 0.79544 0.00000 0.00000 -0.00002 -0.00002 0.79542 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-3.028904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8074 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.6654 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.4074 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7284 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7165 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5448 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.545 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7166 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7282 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8073 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.4078 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6651 -DE/DX = 0.0 ! ! A13 A(7,9,10) 110.865 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.4292 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.9093 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9702 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5322 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9097 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.4289 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.8654 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.531 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9425 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9704 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.915 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9034 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -176.8835 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.935 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 153.8773 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -85.2028 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 30.734 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -30.0689 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 90.851 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -153.2122 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3708 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7867 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.473 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3695 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.901 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.9332 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.9161 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -176.8839 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -153.209 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 90.8544 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -30.067 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 30.7378 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -85.1988 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 153.8798 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 42.1914 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -78.0876 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 165.8552 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 165.8541 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5752 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.482 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -78.0886 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.6325 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C6H8|AP6715|22-Jan -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.0990456463,-1.4175097705,0.16006 30901|H,0.1011426393,-2.4881432933,0.3530427609|C,1.2455511696,-0.7175 076096,0.1527229386|H,2.1963148883,-1.2059905766,0.3543508915|C,1.2455 167664,0.7175450434,-0.152785837|H,2.1962517356,1.2060678719,-0.354452 0838|C,0.0989865816,1.4175079426,-0.1600541719|H,0.1010418698,2.488148 9341,-0.3529955808|C,-1.2100056911,0.7460100591,0.1900487074|H,-2.0517 593162,1.2551447491,-0.2939355209|H,-1.3760060869,0.8501322775,1.27614 68517|C,-1.2099807801,-0.7460561597,-0.1899985825|H,-1.3759915748,-0.8 50159939,-1.2760968999|H,-2.0517078476,-1.2552305291,0.2939884366||Ver 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:04:55 2018.