Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX 2_REACT1_OPT_B3LYP.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 -1.20218 -0.74785 0.18451 C -1.20218 0.74784 -0.18451 C 0.12098 1.41894 0.04877 C 1.27127 0.72794 0.08029 C 1.27127 -0.72793 -0.08029 C 0.12099 -1.41895 -0.04877 H -1.46231 -0.86625 1.25922 H -1.46232 0.86625 -1.25922 H 0.0877 2.49968 0.15953 H 2.2356 1.20828 0.22599 H 2.23561 -1.20827 -0.22599 H 0.08771 -2.49968 -0.15953 H -2.00146 1.26635 0.37979 H -2.00146 -1.26636 -0.37979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 estimate D2E/DX2 ! ! R2 R(1,6) 1.5018 estimate D2E/DX2 ! ! R3 R(1,7) 1.1121 estimate D2E/DX2 ! ! R4 R(1,14) 1.1073 estimate D2E/DX2 ! ! R5 R(2,3) 1.5018 estimate D2E/DX2 ! ! R6 R(2,8) 1.1121 estimate D2E/DX2 ! ! R7 R(2,13) 1.1073 estimate D2E/DX2 ! ! R8 R(3,4) 1.3423 estimate D2E/DX2 ! ! R9 R(3,9) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4647 estimate D2E/DX2 ! ! R11 R(4,10) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3678 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5641 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.424 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.9766 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.337 estimate D2E/DX2 ! ! A6 A(7,1,14) 105.8897 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3678 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.5642 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.424 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.9766 estimate D2E/DX2 ! ! A11 A(3,2,13) 110.3371 estimate D2E/DX2 ! ! A12 A(8,2,13) 105.8896 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9124 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.6683 estimate D2E/DX2 ! ! A15 A(4,3,9) 122.3942 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6062 estimate D2E/DX2 ! ! A17 A(3,4,10) 122.4015 estimate D2E/DX2 ! ! A18 A(5,4,10) 116.9921 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6063 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.9921 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.4015 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9123 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.6684 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.3942 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -32.626 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 88.0614 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -156.2543 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 88.0614 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -151.2512 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -35.567 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -156.2543 estimate D2E/DX2 ! ! D8 D(14,1,2,8) -35.5669 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 80.1173 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 23.4045 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -158.3767 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -98.176 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 80.0428 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 146.5317 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -35.2495 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 23.4046 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -158.3767 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -98.1761 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 80.0427 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 146.5317 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -35.2495 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.5714 estimate D2E/DX2 ! ! D23 D(2,3,4,10) 178.5759 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.6701 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 0.4773 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -10.6378 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 169.2226 estimate D2E/DX2 ! ! D28 D(10,4,5,6) 169.2226 estimate D2E/DX2 ! ! D29 D(10,4,5,11) -10.917 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.5714 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -179.6701 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 178.5759 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.4772 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 -1.202175 -0.747849 0.184509 2 6 0 -1.202178 0.747843 -0.184509 3 6 0 0.120981 1.418944 0.048774 4 6 0 1.271269 0.727936 0.080294 5 6 0 1.271272 -0.727930 -0.080294 6 6 0 0.120987 -1.418945 -0.048774 7 1 0 -1.462314 -0.866251 1.259218 8 1 0 -1.462318 0.866245 -1.259218 9 1 0 0.087695 2.499678 0.159526 10 1 0 2.235603 1.208283 0.225987 11 1 0 2.235609 -1.208273 -0.225987 12 1 0 0.087707 -2.499678 -0.159526 13 1 0 -2.001463 1.266351 0.379791 14 1 0 -2.001457 -1.266360 -0.379791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540542 0.000000 3 C 2.542471 1.501848 0.000000 4 C 2.882139 2.487661 1.342255 0.000000 5 C 2.487661 2.882138 2.439036 1.464696 0.000000 6 C 1.501848 2.542471 2.839565 2.439038 1.342256 7 H 1.112066 2.181128 3.032180 3.376947 3.047280 8 H 2.181128 1.112066 2.126771 3.047281 3.376947 9 H 3.494398 2.202512 1.086904 2.132181 3.446131 10 H 3.955564 3.492685 2.132465 1.087152 2.184643 11 H 3.492686 3.955564 3.383698 2.184643 1.087153 12 H 2.202512 3.494398 3.924295 3.446132 2.132181 13 H 2.175775 1.107313 2.153515 3.330220 3.860004 14 H 1.107312 2.175775 3.449532 3.860004 3.330219 6 7 8 9 10 6 C 0.000000 7 H 2.126771 0.000000 8 H 3.032181 3.056806 0.000000 9 H 3.924297 3.865401 2.661480 0.000000 10 H 3.383699 4.364155 3.999680 2.507115 0.000000 11 H 2.132466 3.999681 4.364156 4.302448 2.458460 12 H 1.086903 2.661481 3.865403 5.009526 4.302447 13 H 3.449533 2.368980 1.771190 2.436020 4.240254 14 H 2.153514 1.771190 2.368980 4.340330 4.944037 11 12 13 14 11 H 0.000000 12 H 2.507115 0.000000 13 H 4.944038 4.340330 0.000000 14 H 4.240254 2.436021 2.644161 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 1.202180 0.747841 0.184509 2 6 0 1.202173 -0.747851 -0.184509 3 6 0 -0.120990 -1.418943 0.048774 4 6 0 -1.271274 -0.727928 0.080294 5 6 0 -1.271268 0.727938 -0.080294 6 6 0 -0.120978 1.418945 -0.048774 7 1 0 1.462319 0.866242 1.259218 8 1 0 1.462313 -0.866254 -1.259218 9 1 0 -0.087711 -2.499678 0.159526 10 1 0 -2.235611 -1.208269 0.225987 11 1 0 -2.235602 1.208287 -0.225987 12 1 0 -0.087692 2.499678 -0.159526 13 1 0 2.001455 -1.266364 0.379791 14 1 0 2.001465 1.266347 -0.379791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835973 5.0085225 2.6462687 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 218.3740962629 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= 1.25D-03 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) = -233.417419816 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73573 -0.73537 -0.61222 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47832 -0.44085 -0.41873 Alpha occ. eigenvalues -- -0.40868 -0.38390 -0.36355 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30072 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09758 0.13409 0.13699 Alpha virt. eigenvalues -- 0.14995 0.16855 0.17484 0.19444 0.21603 Alpha virt. eigenvalues -- 0.23699 0.26271 0.26640 0.34702 0.42527 Alpha virt. eigenvalues -- 0.48708 0.50168 0.52889 0.54720 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60856 0.61082 0.63701 0.64832 Alpha virt. eigenvalues -- 0.65614 0.66085 0.71688 0.73290 0.76722 Alpha virt. eigenvalues -- 0.83292 0.85245 0.85691 0.86748 0.87677 Alpha virt. eigenvalues -- 0.90707 0.91016 0.93844 0.94476 0.96801 Alpha virt. eigenvalues -- 1.04682 1.06102 1.07644 1.16833 1.23548 Alpha virt. eigenvalues -- 1.34777 1.36547 1.41145 1.49502 1.51542 Alpha virt. eigenvalues -- 1.58318 1.62079 1.72412 1.75273 1.85140 Alpha virt. eigenvalues -- 1.87243 1.87526 1.93259 1.96224 2.00914 Alpha virt. eigenvalues -- 2.04286 2.06403 2.16612 2.19661 2.21803 Alpha virt. eigenvalues -- 2.23965 2.33848 2.36172 2.39493 2.51278 Alpha virt. eigenvalues -- 2.54007 2.56766 2.61870 2.67866 2.69149 Alpha virt. eigenvalues -- 2.74924 2.96037 3.20054 4.09491 4.16570 Alpha virt. eigenvalues -- 4.17128 4.36368 4.39082 4.62037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040177 0.362494 -0.028674 -0.028928 -0.030625 0.372516 2 C 0.362494 5.040178 0.372516 -0.030626 -0.028928 -0.028674 3 C -0.028674 0.372516 4.922811 0.670258 -0.031658 -0.037674 4 C -0.028928 -0.030626 0.670258 4.825942 0.429163 -0.031658 5 C -0.030625 -0.028928 -0.031658 0.429163 4.825943 0.670258 6 C 0.372516 -0.028674 -0.037674 -0.031658 0.670258 4.922812 7 H 0.360153 -0.035407 0.001169 0.003186 -0.006250 -0.041567 8 H -0.035407 0.360153 -0.041567 -0.006250 0.003186 0.001169 9 H 0.004289 -0.055431 0.361644 -0.035667 0.005228 0.000227 10 H -0.000089 0.006349 -0.049851 0.361995 -0.049165 0.006191 11 H 0.006349 -0.000089 0.006191 -0.049165 0.361995 -0.049851 12 H -0.055431 0.004289 0.000227 0.005228 -0.035667 0.361644 13 H -0.032521 0.365525 -0.030322 0.002297 0.000788 0.003499 14 H 0.365525 -0.032521 0.003499 0.000788 0.002297 -0.030322 7 8 9 10 11 12 1 C 0.360153 -0.035407 0.004289 -0.000089 0.006349 -0.055431 2 C -0.035407 0.360153 -0.055431 0.006349 -0.000089 0.004289 3 C 0.001169 -0.041567 0.361644 -0.049851 0.006191 0.000227 4 C 0.003186 -0.006250 -0.035667 0.361995 -0.049165 0.005228 5 C -0.006250 0.003186 0.005228 -0.049165 0.361995 -0.035667 6 C -0.041567 0.001169 0.000227 0.006191 -0.049851 0.361644 7 H 0.609702 0.006399 -0.000053 0.000013 -0.000180 0.002230 8 H 0.006399 0.609702 0.002230 -0.000180 0.000013 -0.000053 9 H -0.000053 0.002230 0.604660 -0.007569 -0.000167 0.000012 10 H 0.000013 -0.000180 -0.007569 0.615764 -0.005760 -0.000167 11 H -0.000180 0.000013 -0.000167 -0.005760 0.615765 -0.007569 12 H 0.002230 -0.000053 0.000012 -0.000167 -0.007569 0.604660 13 H -0.009108 -0.037891 -0.004139 -0.000145 0.000009 -0.000150 14 H -0.037891 -0.009108 -0.000150 0.000009 -0.000145 -0.004139 13 14 1 C -0.032521 0.365525 2 C 0.365525 -0.032521 3 C -0.030322 0.003499 4 C 0.002297 0.000788 5 C 0.000788 0.002297 6 C 0.003499 -0.030322 7 H -0.009108 -0.037891 8 H -0.037891 -0.009108 9 H -0.004139 -0.000150 10 H -0.000145 0.000009 11 H 0.000009 -0.000145 12 H -0.000150 -0.004139 13 H 0.600990 0.001302 14 H 0.001302 0.600990 Mulliken charges: 1 1 C -0.299828 2 C -0.299828 3 C -0.118569 4 C -0.116564 5 C -0.116565 6 C -0.118569 7 H 0.147605 8 H 0.147605 9 H 0.124885 10 H 0.122604 11 H 0.122603 12 H 0.124886 13 H 0.139867 14 H 0.139867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012356 2 C -0.012356 3 C 0.006316 4 C 0.006040 5 C 0.006039 6 C 0.006316 Electronic spatial extent (au): = 510.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4275 Y= 0.0000 Z= 0.0000 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1720 YY= -34.7567 ZZ= -38.5364 XY= 0.0000 XZ= 0.0000 YZ= -0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6497 YY= 1.0650 ZZ= -2.7147 XY= 0.0000 XZ= 0.0000 YZ= -0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6533 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6959 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9728 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9802 YYYY= -298.6351 ZZZZ= -58.1457 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.7701 ZZZX= 0.0000 ZZZY= 1.5726 XXYY= -104.0351 XXZZ= -65.0917 YYZZ= -66.6035 XXYZ= -2.9538 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183740962629D+02 E-N=-9.765328717470D+02 KE= 2.310712832257D+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 -0.008398969 -0.000125091 0.004660500 2 6 -0.008399418 0.000125106 -0.004660491 3 6 0.001447768 0.004642746 0.003888850 4 6 -0.001092916 -0.000092131 0.001536476 5 6 -0.001092983 0.000091015 -0.001536537 6 6 0.001448681 -0.004640894 -0.003888745 7 1 0.000461255 0.000081206 -0.005051648 8 1 0.000461343 -0.000081310 0.005051738 9 1 0.004399186 0.001328384 -0.000340239 10 1 -0.001274438 0.003311638 -0.000427791 11 1 -0.001274929 -0.003311390 0.000427857 12 1 0.004399110 -0.001329092 0.000340166 13 1 0.004458354 -0.002316527 -0.004565629 14 1 0.004457958 0.002316340 0.004565492 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399418 RMS 0.003383748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006629559 RMS 0.002401688 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 --- 0.00533 0.01266 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03849 0.05424 Eigenvalues --- 0.05795 0.09484 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27773 0.31019 0.31648 Eigenvalues --- 0.32382 0.32382 0.32886 0.32886 0.35144 Eigenvalues --- 0.35144 0.35173 0.35173 0.35489 0.53765 Eigenvalues --- 0.55631 RFO step: Lambda=-2.16939009D-03 EMin= 5.33361308D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02484375 RMS(Int)= 0.00052581 Iteration 2 RMS(Cart)= 0.00054547 RMS(Int)= 0.00025810 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91120 0.00336 0.00000 0.01038 0.01020 2.92140 R2 2.83808 0.00592 0.00000 0.01756 0.01755 2.85564 R3 2.10150 -0.00500 0.00000 -0.01533 -0.01533 2.08617 R4 2.09252 -0.00663 0.00000 -0.02003 -0.02003 2.07249 R5 2.83808 0.00592 0.00000 0.01756 0.01755 2.85564 R6 2.10150 -0.00500 0.00000 -0.01533 -0.01533 2.08617 R7 2.09252 -0.00663 0.00000 -0.02003 -0.02003 2.07249 R8 2.53649 -0.00175 0.00000 -0.00269 -0.00262 2.53388 R9 2.05395 0.00115 0.00000 0.00325 0.00325 2.05720 R10 2.76787 0.00397 0.00000 0.01210 0.01218 2.78006 R11 2.05442 0.00028 0.00000 0.00078 0.00078 2.05520 R12 2.53650 -0.00175 0.00000 -0.00269 -0.00262 2.53388 R13 2.05442 0.00027 0.00000 0.00078 0.00078 2.05520 R14 2.05395 0.00115 0.00000 0.00326 0.00326 2.05720 A1 1.97864 0.00002 0.00000 -0.00628 -0.00681 1.97183 A2 1.91225 0.00014 0.00000 0.00596 0.00594 1.91820 A3 1.90981 0.00066 0.00000 0.00577 0.00607 1.91588 A4 1.88455 0.00055 0.00000 0.00732 0.00767 1.89221 A5 1.92574 -0.00071 0.00000 -0.00310 -0.00310 1.92265 A6 1.84812 -0.00072 0.00000 -0.00987 -0.00994 1.83818 A7 1.97864 0.00002 0.00000 -0.00628 -0.00681 1.97183 A8 1.91226 0.00014 0.00000 0.00596 0.00594 1.91820 A9 1.90981 0.00066 0.00000 0.00577 0.00607 1.91588 A10 1.88455 0.00055 0.00000 0.00732 0.00767 1.89221 A11 1.92575 -0.00071 0.00000 -0.00310 -0.00310 1.92265 A12 1.84812 -0.00072 0.00000 -0.00987 -0.00994 1.83818 A13 2.12777 -0.00198 0.00000 -0.01443 -0.01472 2.11305 A14 2.01879 0.00546 0.00000 0.03438 0.03415 2.05294 A15 2.13618 -0.00350 0.00000 -0.02105 -0.02120 2.11498 A16 2.10498 0.00167 0.00000 0.00536 0.00524 2.11022 A17 2.13631 -0.00443 0.00000 -0.02482 -0.02495 2.11136 A18 2.04190 0.00276 0.00000 0.01952 0.01938 2.06128 A19 2.10498 0.00167 0.00000 0.00536 0.00524 2.11022 A20 2.04190 0.00276 0.00000 0.01952 0.01938 2.06128 A21 2.13631 -0.00443 0.00000 -0.02482 -0.02495 2.11136 A22 2.12777 -0.00198 0.00000 -0.01443 -0.01472 2.11305 A23 2.01879 0.00546 0.00000 0.03438 0.03415 2.05294 A24 2.13618 -0.00350 0.00000 -0.02105 -0.02120 2.11498 D1 -0.56943 -0.00122 0.00000 -0.06024 -0.06052 -0.62995 D2 1.53696 -0.00039 0.00000 -0.05083 -0.05105 1.48591 D3 -2.72715 -0.00081 0.00000 -0.05608 -0.05621 -2.78336 D4 1.53696 -0.00039 0.00000 -0.05083 -0.05105 1.48591 D5 -2.63983 0.00043 0.00000 -0.04143 -0.04159 -2.68142 D6 -0.62076 0.00001 0.00000 -0.04668 -0.04674 -0.66750 D7 -2.72715 -0.00081 0.00000 -0.05608 -0.05621 -2.78336 D8 -0.62076 0.00001 0.00000 -0.04668 -0.04674 -0.66750 D9 1.39831 -0.00040 0.00000 -0.05193 -0.05190 1.34641 D10 0.40849 0.00058 0.00000 0.03986 0.03980 0.44829 D11 -2.76419 -0.00019 0.00000 0.00075 0.00034 -2.76386 D12 -1.71349 -0.00001 0.00000 0.03120 0.03128 -1.68222 D13 1.39701 -0.00078 0.00000 -0.00791 -0.00819 1.38882 D14 2.55746 0.00092 0.00000 0.04051 0.04049 2.59795 D15 -0.61522 0.00015 0.00000 0.00140 0.00103 -0.61419 D16 0.40849 0.00057 0.00000 0.03986 0.03980 0.44829 D17 -2.76419 -0.00019 0.00000 0.00075 0.00034 -2.76386 D18 -1.71350 -0.00001 0.00000 0.03120 0.03128 -1.68222 D19 1.39701 -0.00078 0.00000 -0.00791 -0.00819 1.38882 D20 2.55746 0.00092 0.00000 0.04051 0.04049 2.59795 D21 -0.61522 0.00015 0.00000 0.00139 0.00103 -0.61419 D22 -0.02743 0.00014 0.00000 0.00103 0.00115 -0.02628 D23 3.11674 -0.00057 0.00000 -0.03027 -0.02966 3.08707 D24 -3.13583 0.00080 0.00000 0.04179 0.04103 -3.09480 D25 0.00833 0.00008 0.00000 0.01049 0.01022 0.01855 D26 -0.18567 -0.00065 0.00000 -0.02430 -0.02457 -0.21024 D27 2.95349 0.00002 0.00000 0.00529 0.00532 2.95881 D28 2.95349 0.00002 0.00000 0.00529 0.00532 2.95881 D29 -0.19054 0.00069 0.00000 0.03489 0.03521 -0.15533 D30 -0.02743 0.00014 0.00000 0.00103 0.00115 -0.02628 D31 -3.13583 0.00080 0.00000 0.04179 0.04103 -3.09480 D32 3.11674 -0.00057 0.00000 -0.03027 -0.02966 3.08707 D33 0.00833 0.00008 0.00000 0.01049 0.01022 0.01855 Item Value Threshold Converged? Maximum Force 0.006630 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089555 0.001800 NO RMS Displacement 0.024978 0.001200 NO Predicted change in Energy=-1.135702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205933 -0.747712 0.195989 2 6 0 -1.205937 0.747706 -0.195989 3 6 0 0.116857 1.427621 0.071347 4 6 0 1.260981 0.728932 0.098626 5 6 0 1.260984 -0.728927 -0.098626 6 6 0 0.116864 -1.427621 -0.071347 7 1 0 -1.442662 -0.855023 1.268907 8 1 0 -1.442666 0.855017 -1.268907 9 1 0 0.115747 2.511427 0.173665 10 1 0 2.217436 1.226625 0.241076 11 1 0 2.217441 -1.226616 -0.241076 12 1 0 0.115759 -2.511427 -0.173665 13 1 0 -2.012830 1.269732 0.332401 14 1 0 -2.012824 -1.269742 -0.332401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545937 0.000000 3 C 2.548997 1.511137 0.000000 4 C 2.876739 2.484519 1.340869 0.000000 5 C 2.484519 2.876738 2.447165 1.471143 0.000000 6 C 1.511138 2.548997 2.858806 2.447166 1.340869 7 H 1.103952 2.184193 3.012759 3.344871 3.032450 8 H 2.184193 1.103952 2.134542 3.032450 3.344871 9 H 3.517005 2.234772 1.088626 2.120019 3.447551 10 H 3.952151 3.484232 2.116988 1.087564 2.203266 11 H 3.484231 3.952151 3.399270 2.203266 1.087564 12 H 2.234772 3.517005 3.946661 3.447551 2.120019 13 H 2.177102 1.096715 2.151428 3.326402 3.859829 14 H 1.096715 2.177102 3.460393 3.859829 3.326402 6 7 8 9 10 6 C 0.000000 7 H 2.134542 0.000000 8 H 3.012759 3.060186 0.000000 9 H 3.946661 3.867969 2.693207 0.000000 10 H 3.399270 4.334284 3.976744 2.464215 0.000000 11 H 2.116988 3.976743 4.334284 4.308375 2.500173 12 H 1.088625 2.693207 3.867969 5.034849 4.308375 13 H 3.460393 2.390967 1.749646 2.469381 4.231471 14 H 2.151428 1.749647 2.390967 4.368542 4.945283 11 12 13 14 11 H 0.000000 12 H 2.464215 0.000000 13 H 4.945283 4.368542 0.000000 14 H 4.231471 2.469381 2.625051 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 1.201805 0.745984 0.202460 2 6 0 1.201806 -0.745981 -0.202460 3 6 0 -0.120988 -1.428186 0.058975 4 6 0 -1.265112 -0.729758 0.092307 5 6 0 -1.265113 0.729755 -0.092306 6 6 0 -0.120991 1.428186 -0.058975 7 1 0 1.438533 0.843995 1.276268 8 1 0 1.438536 -0.843992 -1.276267 9 1 0 -0.119879 -2.512838 0.151899 10 1 0 -2.221567 -1.228666 0.230439 11 1 0 -2.221570 1.228661 -0.230439 12 1 0 -0.119886 2.512837 -0.151899 13 1 0 2.008699 -1.272567 0.321387 14 1 0 2.008696 1.272572 -0.321387 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297948 5.0253908 2.6430735 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 218.1133911422 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= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001398 0.000000 -0.000003 Ang= -0.16 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) = -233.418607829 A.U. after 11 cycles NFock= 11 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 -0.000714334 0.000828303 0.000514313 2 6 -0.000714420 -0.000828348 -0.000514357 3 6 -0.001760599 0.000968737 0.000034753 4 6 0.001301269 -0.002748587 -0.001194697 5 6 0.001301375 0.002748537 0.001194671 6 6 -0.001760699 -0.000968613 -0.000034706 7 1 0.000788940 0.000565740 -0.000215513 8 1 0.000788960 -0.000565763 0.000215518 9 1 0.000939979 -0.000384160 0.000531028 10 1 -0.000188547 0.000492483 0.000204161 11 1 -0.000188543 -0.000492441 -0.000204157 12 1 0.000939937 0.000384119 -0.000531027 13 1 -0.000366650 -0.000387692 0.000026337 14 1 -0.000366667 0.000387686 -0.000026325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748587 RMS 0.000953264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063212 RMS 0.000497062 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= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5883D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05904 0.09467 0.09519 0.09751 0.12182 Eigenvalues --- 0.13971 0.15957 0.15996 0.15999 0.20855 Eigenvalues --- 0.21216 0.21999 0.28142 0.30896 0.31009 Eigenvalues --- 0.32237 0.32382 0.32886 0.33072 0.35142 Eigenvalues --- 0.35144 0.35173 0.35190 0.37447 0.53762 Eigenvalues --- 0.56295 RFO step: Lambda=-2.38092675D-04 EMin= 5.04773682D-03 Quartic linear search produced a step of 0.10537. Iteration 1 RMS(Cart)= 0.02043074 RMS(Int)= 0.00023886 Iteration 2 RMS(Cart)= 0.00026649 RMS(Int)= 0.00007492 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92140 -0.00140 0.00107 -0.00654 -0.00555 2.91585 R2 2.85564 0.00044 0.00185 0.00087 0.00270 2.85833 R3 2.08617 -0.00043 -0.00162 -0.00127 -0.00289 2.08328 R4 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R5 2.85564 0.00044 0.00185 0.00087 0.00270 2.85833 R6 2.08617 -0.00043 -0.00162 -0.00127 -0.00289 2.08328 R7 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R8 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R9 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 R10 2.78006 -0.00206 0.00128 -0.00562 -0.00427 2.77579 R11 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R12 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R13 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R14 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 A1 1.97183 -0.00007 -0.00072 -0.00598 -0.00699 1.96484 A2 1.91820 -0.00011 0.00063 -0.00215 -0.00149 1.91671 A3 1.91588 -0.00042 0.00064 -0.00201 -0.00124 1.91465 A4 1.89221 0.00001 0.00081 -0.00155 -0.00066 1.89156 A5 1.92265 0.00034 -0.00033 0.00659 0.00634 1.92899 A6 1.83818 0.00029 -0.00105 0.00592 0.00483 1.84301 A7 1.97183 -0.00007 -0.00072 -0.00598 -0.00699 1.96484 A8 1.91820 -0.00011 0.00063 -0.00215 -0.00149 1.91671 A9 1.91588 -0.00042 0.00064 -0.00201 -0.00124 1.91465 A10 1.89221 0.00001 0.00081 -0.00155 -0.00066 1.89156 A11 1.92265 0.00034 -0.00033 0.00659 0.00634 1.92899 A12 1.83818 0.00029 -0.00105 0.00592 0.00483 1.84301 A13 2.11305 0.00009 -0.00155 -0.00220 -0.00391 2.10914 A14 2.05294 0.00099 0.00360 0.00780 0.01143 2.06437 A15 2.11498 -0.00108 -0.00223 -0.00563 -0.00782 2.10716 A16 2.11022 -0.00006 0.00055 -0.00129 -0.00080 2.10942 A17 2.11136 -0.00052 -0.00263 -0.00274 -0.00536 2.10600 A18 2.06128 0.00058 0.00204 0.00425 0.00629 2.06757 A19 2.11022 -0.00006 0.00055 -0.00129 -0.00080 2.10942 A20 2.06128 0.00058 0.00204 0.00425 0.00629 2.06757 A21 2.11136 -0.00052 -0.00263 -0.00273 -0.00536 2.10600 A22 2.11305 0.00009 -0.00155 -0.00220 -0.00391 2.10914 A23 2.05294 0.00099 0.00360 0.00780 0.01143 2.06437 A24 2.11498 -0.00108 -0.00223 -0.00563 -0.00782 2.10716 D1 -0.62995 -0.00007 -0.00638 -0.03380 -0.04019 -0.67013 D2 1.48591 -0.00019 -0.00538 -0.04139 -0.04680 1.43911 D3 -2.78336 -0.00015 -0.00592 -0.03662 -0.04253 -2.82589 D4 1.48591 -0.00019 -0.00538 -0.04139 -0.04680 1.43911 D5 -2.68142 -0.00031 -0.00438 -0.04898 -0.05341 -2.73483 D6 -0.66750 -0.00027 -0.00493 -0.04420 -0.04914 -0.71665 D7 -2.78336 -0.00015 -0.00592 -0.03662 -0.04253 -2.82589 D8 -0.66750 -0.00027 -0.00493 -0.04420 -0.04914 -0.71665 D9 1.34641 -0.00023 -0.00547 -0.03943 -0.04487 1.30154 D10 0.44829 0.00024 0.00419 0.02743 0.03160 0.47988 D11 -2.76386 0.00026 0.00004 0.02671 0.02667 -2.73719 D12 -1.68222 0.00042 0.00330 0.03519 0.03851 -1.64371 D13 1.38882 0.00044 -0.00086 0.03447 0.03359 1.42241 D14 2.59795 -0.00011 0.00427 0.02546 0.02969 2.62764 D15 -0.61419 -0.00008 0.00011 0.02474 0.02476 -0.58943 D16 0.44829 0.00024 0.00419 0.02743 0.03160 0.47988 D17 -2.76386 0.00026 0.00004 0.02671 0.02667 -2.73719 D18 -1.68222 0.00042 0.00330 0.03519 0.03851 -1.64371 D19 1.38882 0.00044 -0.00086 0.03447 0.03359 1.42241 D20 2.59795 -0.00011 0.00427 0.02546 0.02969 2.62764 D21 -0.61419 -0.00008 0.00011 0.02474 0.02476 -0.58943 D22 -0.02628 -0.00010 0.00012 -0.00966 -0.00951 -0.03578 D23 3.08707 0.00011 -0.00313 -0.00009 -0.00315 3.08393 D24 -3.09480 -0.00021 0.00432 -0.00946 -0.00525 -3.10005 D25 0.01855 0.00001 0.00108 0.00011 0.00112 0.01967 D26 -0.21024 0.00021 -0.00259 0.00019 -0.00240 -0.21264 D27 2.95881 0.00001 0.00056 -0.00900 -0.00844 2.95036 D28 2.95881 0.00001 0.00056 -0.00900 -0.00844 2.95036 D29 -0.15533 -0.00018 0.00371 -0.01820 -0.01449 -0.16982 D30 -0.02628 -0.00010 0.00012 -0.00966 -0.00951 -0.03579 D31 -3.09480 -0.00021 0.00432 -0.00946 -0.00525 -3.10005 D32 3.08707 0.00011 -0.00313 -0.00009 -0.00315 3.08393 D33 0.01855 0.00001 0.00108 0.00011 0.00112 0.01967 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067063 0.001800 NO RMS Displacement 0.020475 0.001200 NO Predicted change in Energy=-1.322439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206556 -0.743364 0.206462 2 6 0 -1.206560 0.743358 -0.206462 3 6 0 0.112417 1.425798 0.080644 4 6 0 1.257920 0.727031 0.104093 5 6 0 1.257923 -0.727025 -0.104092 6 6 0 0.112424 -1.425797 -0.080644 7 1 0 -1.416038 -0.831686 1.285192 8 1 0 -1.416042 0.831679 -1.285192 9 1 0 0.118566 2.507800 0.196752 10 1 0 2.210738 1.228715 0.257847 11 1 0 2.210744 -1.228705 -0.257847 12 1 0 0.118578 -2.507800 -0.196753 13 1 0 -2.027451 1.266596 0.296913 14 1 0 -2.027445 -1.266606 -0.296913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543001 0.000000 3 C 2.541808 1.512566 0.000000 4 C 2.871617 2.484023 1.342014 0.000000 5 C 2.484023 2.871617 2.445600 1.468884 0.000000 6 C 1.512566 2.541807 2.856153 2.445600 1.342014 7 H 1.102425 2.179376 2.980494 3.312800 3.015150 8 H 2.179376 1.102425 2.134168 3.015150 3.312800 9 H 3.510857 2.243167 1.088232 2.116093 3.442781 10 H 3.945838 3.482683 2.114992 1.087745 2.205397 11 H 3.482683 3.945838 3.400578 2.205397 1.087745 12 H 2.243167 3.510857 3.943371 3.442781 2.116093 13 H 2.173014 1.095914 2.156653 3.334962 3.863808 14 H 1.095914 2.173014 3.459855 3.863808 3.334962 6 7 8 9 10 6 C 0.000000 7 H 2.134168 0.000000 8 H 2.980494 3.061643 0.000000 9 H 3.943371 3.832998 2.713035 0.000000 10 H 3.400578 4.295834 3.961330 2.452952 0.000000 11 H 2.114992 3.961330 4.295834 4.306430 2.510946 12 H 1.088232 2.713036 3.832998 5.031013 4.306430 13 H 3.459855 2.398606 1.751008 2.481130 4.238538 14 H 2.156653 1.751008 2.398606 4.369807 4.949402 11 12 13 14 11 H 0.000000 12 H 2.452952 0.000000 13 H 4.949402 4.369807 0.000000 14 H 4.238538 2.481130 2.601873 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 1.200582 0.740655 0.215969 2 6 0 1.200582 -0.740655 -0.215969 3 6 0 -0.118397 -1.426714 0.062371 4 6 0 -1.263897 -0.728302 0.094770 5 6 0 -1.263897 0.728302 -0.094770 6 6 0 -0.118396 1.426714 -0.062371 7 1 0 1.410064 0.815149 1.295742 8 1 0 1.410064 -0.815149 -1.295741 9 1 0 -0.124548 -2.510115 0.164607 10 1 0 -2.216717 -1.231912 0.242084 11 1 0 -2.216717 1.231913 -0.242084 12 1 0 -0.124547 2.510115 -0.164608 13 1 0 2.021472 -1.270302 0.280661 14 1 0 2.021472 1.270301 -0.280661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415383 5.0269385 2.6530594 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 218.2652941914 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001357 0.000000 0.000001 Ang= -0.16 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) = -233.418798567 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000493313 0.000199217 -0.000565380 2 6 0.000493315 -0.000199220 0.000565373 3 6 -0.000970841 0.000330442 -0.000304978 4 6 0.000602808 -0.001281344 -0.000248438 5 6 0.000602821 0.001281411 0.000248434 6 6 -0.000970918 -0.000330575 0.000304971 7 1 0.000337313 0.000339245 0.000644978 8 1 0.000337317 -0.000339242 -0.000644982 9 1 -0.000000316 -0.000163527 0.000300250 10 1 -0.000011665 -0.000049612 0.000118962 11 1 -0.000011623 0.000049598 -0.000118966 12 1 -0.000000317 0.000163590 -0.000300235 13 1 -0.000450622 0.000178533 0.000158448 14 1 -0.000450587 -0.000178515 -0.000158437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281411 RMS 0.000480729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036409 RMS 0.000247522 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= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4031D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05907 0.09305 0.09441 0.09777 0.12119 Eigenvalues --- 0.15937 0.15951 0.15998 0.16172 0.20719 Eigenvalues --- 0.21133 0.21999 0.28058 0.30997 0.31660 Eigenvalues --- 0.32382 0.32867 0.32886 0.34534 0.35144 Eigenvalues --- 0.35150 0.35173 0.35210 0.37855 0.53726 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54835091D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85723 -0.85723 Iteration 1 RMS(Cart)= 0.03202326 RMS(Int)= 0.00056371 Iteration 2 RMS(Cart)= 0.00063680 RMS(Int)= 0.00018104 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91585 -0.00049 -0.00476 -0.00040 -0.00533 2.91052 R2 2.85833 -0.00039 0.00231 -0.00238 -0.00013 2.85820 R3 2.08328 0.00054 -0.00247 0.00296 0.00048 2.08376 R4 2.07098 0.00050 -0.00130 0.00151 0.00021 2.07118 R5 2.85833 -0.00039 0.00231 -0.00238 -0.00013 2.85820 R6 2.08328 0.00054 -0.00247 0.00296 0.00048 2.08376 R7 2.07098 0.00050 -0.00130 0.00151 0.00021 2.07118 R8 2.53604 0.00066 0.00185 0.00105 0.00299 2.53903 R9 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05586 R10 2.77579 -0.00104 -0.00366 -0.00068 -0.00418 2.77161 R11 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R12 2.53604 0.00066 0.00185 0.00105 0.00299 2.53903 R13 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R14 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05586 A1 1.96484 0.00004 -0.00600 -0.00401 -0.01076 1.95408 A2 1.91671 -0.00017 -0.00128 -0.00165 -0.00284 1.91386 A3 1.91465 -0.00007 -0.00106 0.00310 0.00234 1.91699 A4 1.89156 0.00004 -0.00056 -0.00023 -0.00066 1.89090 A5 1.92899 0.00000 0.00543 0.00086 0.00653 1.93552 A6 1.84301 0.00017 0.00414 0.00227 0.00630 1.84931 A7 1.96484 0.00004 -0.00600 -0.00401 -0.01076 1.95408 A8 1.91671 -0.00017 -0.00128 -0.00165 -0.00284 1.91386 A9 1.91465 -0.00007 -0.00106 0.00310 0.00234 1.91699 A10 1.89156 0.00004 -0.00056 -0.00023 -0.00066 1.89090 A11 1.92899 0.00000 0.00543 0.00086 0.00653 1.93552 A12 1.84301 0.00017 0.00414 0.00227 0.00630 1.84931 A13 2.10914 -0.00003 -0.00335 -0.00351 -0.00726 2.10188 A14 2.06437 0.00007 0.00980 0.00013 0.01012 2.07449 A15 2.10716 -0.00003 -0.00670 0.00360 -0.00290 2.10426 A16 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A17 2.10600 0.00005 -0.00460 0.00160 -0.00291 2.10309 A18 2.06757 -0.00001 0.00539 -0.00071 0.00477 2.07234 A19 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A20 2.06757 -0.00001 0.00539 -0.00071 0.00477 2.07234 A21 2.10600 0.00005 -0.00460 0.00160 -0.00291 2.10309 A22 2.10914 -0.00003 -0.00335 -0.00351 -0.00726 2.10188 A23 2.06437 0.00007 0.00980 0.00013 0.01012 2.07449 A24 2.10716 -0.00003 -0.00670 0.00360 -0.00290 2.10426 D1 -0.67013 -0.00012 -0.03445 -0.02678 -0.06118 -0.73132 D2 1.43911 -0.00017 -0.04012 -0.03091 -0.07106 1.36805 D3 -2.82589 -0.00010 -0.03646 -0.02735 -0.06374 -2.88963 D4 1.43911 -0.00017 -0.04012 -0.03091 -0.07106 1.36805 D5 -2.73483 -0.00021 -0.04578 -0.03505 -0.08094 -2.81577 D6 -0.71665 -0.00014 -0.04213 -0.03148 -0.07362 -0.79026 D7 -2.82589 -0.00010 -0.03646 -0.02735 -0.06374 -2.88963 D8 -0.71665 -0.00014 -0.04213 -0.03148 -0.07362 -0.79026 D9 1.30154 -0.00007 -0.03847 -0.02791 -0.06630 1.23524 D10 0.47988 0.00007 0.02709 0.01549 0.04247 0.52236 D11 -2.73719 0.00014 0.02286 0.01886 0.04166 -2.69553 D12 -1.64371 0.00023 0.03301 0.02033 0.05336 -1.59035 D13 1.42241 0.00031 0.02879 0.02370 0.05254 1.47495 D14 2.62764 0.00000 0.02545 0.01727 0.04258 2.67022 D15 -0.58943 0.00008 0.02123 0.02065 0.04177 -0.54766 D16 0.47988 0.00007 0.02709 0.01549 0.04247 0.52236 D17 -2.73719 0.00014 0.02286 0.01886 0.04166 -2.69553 D18 -1.64371 0.00023 0.03301 0.02033 0.05336 -1.59035 D19 1.42241 0.00031 0.02879 0.02370 0.05255 1.47495 D20 2.62764 0.00000 0.02545 0.01727 0.04258 2.67022 D21 -0.58943 0.00008 0.02123 0.02065 0.04177 -0.54766 D22 -0.03578 0.00006 -0.00815 0.00724 -0.00090 -0.03669 D23 3.08393 0.00007 -0.00270 0.00040 -0.00226 3.08167 D24 -3.10005 -0.00002 -0.00450 0.00394 -0.00063 -3.10068 D25 0.01967 -0.00002 0.00096 -0.00290 -0.00199 0.01768 D26 -0.21264 -0.00007 -0.00206 -0.02011 -0.02208 -0.23472 D27 2.95036 -0.00008 -0.00724 -0.01345 -0.02066 2.92971 D28 2.95036 -0.00008 -0.00724 -0.01345 -0.02066 2.92971 D29 -0.16982 -0.00009 -0.01242 -0.00678 -0.01923 -0.18905 D30 -0.03579 0.00006 -0.00815 0.00724 -0.00090 -0.03669 D31 -3.10005 -0.00002 -0.00450 0.00394 -0.00063 -3.10068 D32 3.08393 0.00007 -0.00270 0.00040 -0.00226 3.08167 D33 0.01967 -0.00002 0.00096 -0.00290 -0.00199 0.01768 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105797 0.001800 NO RMS Displacement 0.032147 0.001200 NO Predicted change in Energy=-9.269036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204587 -0.737125 0.222911 2 6 0 -1.204590 0.737119 -0.222911 3 6 0 0.105421 1.423717 0.093464 4 6 0 1.252142 0.723920 0.117163 5 6 0 1.252145 -0.723915 -0.117163 6 6 0 0.105428 -1.423717 -0.093464 7 1 0 -1.373011 -0.795557 1.311084 8 1 0 -1.373015 0.795551 -1.311084 9 1 0 0.113039 2.503009 0.229969 10 1 0 2.201715 1.225813 0.289591 11 1 0 2.201720 -1.225803 -0.289591 12 1 0 0.113051 -2.503009 -0.229969 13 1 0 -2.045123 1.265916 0.240927 14 1 0 -2.045117 -1.265925 -0.240927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540179 0.000000 3 C 2.530240 1.512495 0.000000 4 C 2.860306 2.480193 1.343594 0.000000 5 C 2.480193 2.860306 2.443699 1.466674 0.000000 6 C 1.512495 2.530240 2.853563 2.443698 1.343594 7 H 1.102680 2.174995 2.931474 3.259707 2.989393 8 H 2.174995 1.102680 2.133805 2.989392 3.259707 9 H 3.497807 2.249359 1.087916 2.115523 3.439637 10 H 3.931979 3.479137 2.114729 1.087804 2.206484 11 H 3.479137 3.931979 3.400171 2.206484 1.087804 12 H 2.249359 3.497807 3.940031 3.439637 2.115523 13 H 2.172325 1.096024 2.161362 3.343805 3.867768 14 H 1.096024 2.172325 3.459886 3.867768 3.343805 6 7 8 9 10 6 C 0.000000 7 H 2.133805 0.000000 8 H 2.931474 3.067147 0.000000 9 H 3.940031 3.775937 2.738360 0.000000 10 H 3.400171 4.231791 3.940302 2.448949 0.000000 11 H 2.114729 3.940302 4.231791 4.305412 2.519102 12 H 1.087917 2.738360 3.775936 5.027102 4.305412 13 H 3.459886 2.417983 1.755481 2.487607 4.247306 14 H 2.161362 1.755481 2.417983 4.368552 4.952352 11 12 13 14 11 H 0.000000 12 H 2.448949 0.000000 13 H 4.952352 4.368552 0.000000 14 H 4.247306 2.487606 2.577286 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 1.196156 0.732614 0.237308 2 6 0 1.196157 -0.732613 -0.237308 3 6 0 -0.113855 -1.425275 0.065557 4 6 0 -1.260574 -0.726074 0.102960 5 6 0 -1.260575 0.726073 -0.102960 6 6 0 -0.113857 1.425275 -0.065557 7 1 0 1.364581 0.769719 1.326417 8 1 0 1.364582 -0.769717 -1.326417 9 1 0 -0.121475 -2.507034 0.180893 10 1 0 -2.210148 -1.231247 0.265523 11 1 0 -2.210150 1.231245 -0.265523 12 1 0 -0.121478 2.507034 -0.180893 13 1 0 2.036690 -1.270396 0.216083 14 1 0 2.036688 1.270398 -0.216083 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529376 5.0397446 2.6714121 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 218.5269790334 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002196 0.000000 0.000000 Ang= -0.25 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) = -233.418898332 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000405313 -0.000121484 -0.000864164 2 6 0.000405369 0.000121501 0.000864187 3 6 0.000403798 -0.000271765 -0.000306450 4 6 -0.000202707 0.000505331 -0.000097199 5 6 -0.000202743 -0.000505243 0.000097216 6 6 0.000403782 0.000271611 0.000306421 7 1 -0.000130390 0.000193881 0.000525032 8 1 -0.000130401 -0.000193869 -0.000525042 9 1 -0.000468959 -0.000026768 0.000111299 10 1 0.000147675 -0.000381367 0.000093580 11 1 0.000147701 0.000381338 -0.000093589 12 1 -0.000468943 0.000026825 -0.000111289 13 1 -0.000154761 0.000231129 0.000063129 14 1 -0.000154736 -0.000231119 -0.000063132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864187 RMS 0.000336870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527108 RMS 0.000192186 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 2 3 4 DE= -9.98D-05 DEPred=-9.27D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0869D-01 8.0377D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09109 0.09332 0.09748 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17849 0.20517 Eigenvalues --- 0.21001 0.21999 0.27908 0.30974 0.31593 Eigenvalues --- 0.32382 0.32886 0.32919 0.35090 0.35144 Eigenvalues --- 0.35173 0.35180 0.35465 0.37402 0.53667 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.73204211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19853 -0.49490 0.29637 Iteration 1 RMS(Cart)= 0.00255208 RMS(Int)= 0.00004318 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91052 -0.00016 0.00059 -0.00133 -0.00070 2.90982 R2 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R3 2.08376 0.00053 0.00095 0.00043 0.00138 2.08514 R4 2.07118 0.00026 0.00049 -0.00001 0.00048 2.07167 R5 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R6 2.08376 0.00053 0.00095 0.00043 0.00138 2.08514 R7 2.07118 0.00026 0.00049 -0.00001 0.00048 2.07167 R8 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R9 2.05586 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.77161 0.00007 0.00044 -0.00011 0.00028 2.77189 R11 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R12 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05586 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 1.95408 0.00005 -0.00006 -0.00012 -0.00001 1.95407 A2 1.91386 -0.00018 -0.00012 -0.00205 -0.00220 1.91166 A3 1.91699 0.00008 0.00083 0.00046 0.00122 1.91821 A4 1.89090 0.00009 0.00006 0.00109 0.00113 1.89202 A5 1.93552 -0.00006 -0.00058 0.00046 -0.00018 1.93534 A6 1.84931 0.00002 -0.00018 0.00014 -0.00001 1.84930 A7 1.95408 0.00005 -0.00006 -0.00012 -0.00001 1.95407 A8 1.91386 -0.00018 -0.00012 -0.00205 -0.00220 1.91166 A9 1.91699 0.00008 0.00083 0.00046 0.00122 1.91821 A10 1.89090 0.00009 0.00006 0.00109 0.00113 1.89202 A11 1.93552 -0.00006 -0.00058 0.00046 -0.00018 1.93534 A12 1.84931 0.00002 -0.00018 0.00014 -0.00001 1.84930 A13 2.10188 0.00002 -0.00028 0.00034 0.00015 2.10203 A14 2.07449 -0.00046 -0.00138 -0.00104 -0.00247 2.07202 A15 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A16 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A17 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A18 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A20 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A21 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A22 2.10188 0.00002 -0.00028 0.00034 0.00015 2.10203 A23 2.07449 -0.00046 -0.00138 -0.00104 -0.00247 2.07202 A24 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 D1 -0.73132 0.00003 -0.00024 0.00003 -0.00023 -0.73155 D2 1.36805 0.00005 -0.00024 -0.00006 -0.00030 1.36775 D3 -2.88963 0.00002 -0.00005 -0.00081 -0.00088 -2.89051 D4 1.36805 0.00005 -0.00024 -0.00006 -0.00030 1.36775 D5 -2.81577 0.00007 -0.00024 -0.00016 -0.00037 -2.81614 D6 -0.79026 0.00004 -0.00005 -0.00090 -0.00095 -0.79121 D7 -2.88963 0.00002 -0.00005 -0.00081 -0.00088 -2.89051 D8 -0.79026 0.00004 -0.00005 -0.00090 -0.00095 -0.79121 D9 1.23524 0.00000 0.00014 -0.00165 -0.00153 1.23371 D10 0.52236 -0.00006 -0.00093 0.00069 -0.00023 0.52213 D11 -2.69553 0.00003 0.00037 0.00534 0.00572 -2.68981 D12 -1.59035 0.00008 -0.00082 0.00260 0.00177 -1.58858 D13 1.47495 0.00017 0.00048 0.00725 0.00771 1.48267 D14 2.67022 0.00004 -0.00034 0.00154 0.00122 2.67144 D15 -0.54766 0.00013 0.00095 0.00619 0.00717 -0.54050 D16 0.52236 -0.00006 -0.00093 0.00069 -0.00023 0.52213 D17 -2.69553 0.00003 0.00037 0.00534 0.00572 -2.68981 D18 -1.59035 0.00008 -0.00082 0.00260 0.00177 -1.58858 D19 1.47495 0.00017 0.00048 0.00725 0.00771 1.48267 D20 2.67022 0.00004 -0.00034 0.00154 0.00122 2.67144 D21 -0.54766 0.00013 0.00095 0.00619 0.00717 -0.54050 D22 -0.03669 0.00003 0.00264 -0.00149 0.00114 -0.03555 D23 3.08167 0.00006 0.00048 0.00400 0.00448 3.08615 D24 -3.10068 -0.00001 0.00143 -0.00613 -0.00470 -3.10537 D25 0.01768 0.00002 -0.00073 -0.00064 -0.00135 0.01633 D26 -0.23472 -0.00002 -0.00367 0.00210 -0.00160 -0.23632 D27 2.92971 -0.00006 -0.00160 -0.00334 -0.00494 2.92477 D28 2.92971 -0.00006 -0.00160 -0.00334 -0.00494 2.92477 D29 -0.18905 -0.00010 0.00048 -0.00877 -0.00828 -0.19733 D30 -0.03669 0.00003 0.00264 -0.00149 0.00114 -0.03555 D31 -3.10068 -0.00001 0.00143 -0.00613 -0.00470 -3.10537 D32 3.08167 0.00006 0.00048 0.00400 0.00448 3.08615 D33 0.01768 0.00002 -0.00073 -0.00064 -0.00135 0.01633 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007223 0.001800 NO RMS Displacement 0.002554 0.001200 NO Predicted change in Energy=-7.215672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203999 -0.736735 0.223563 2 6 0 -1.204003 0.736729 -0.223563 3 6 0 0.105790 1.423579 0.092263 4 6 0 1.252494 0.724012 0.117055 5 6 0 1.252497 -0.724007 -0.117055 6 6 0 0.105797 -1.423578 -0.092263 7 1 0 -1.372478 -0.791735 1.312647 8 1 0 -1.372481 0.791728 -1.312648 9 1 0 0.109782 2.502378 0.232612 10 1 0 2.202825 1.223143 0.293046 11 1 0 2.202831 -1.223133 -0.293046 12 1 0 0.109793 -2.502378 -0.232612 13 1 0 -2.044818 1.267035 0.238644 14 1 0 -2.044812 -1.267044 -0.238644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539811 0.000000 3 C 2.529771 1.512305 0.000000 4 C 2.859980 2.480032 1.343480 0.000000 5 C 2.480032 2.859980 2.443537 1.466822 0.000000 6 C 1.512305 2.529771 2.853130 2.443537 1.343480 7 H 1.103411 2.173598 2.929544 3.258436 2.989838 8 H 2.173598 1.103411 2.135016 2.989838 3.258436 9 H 3.495419 2.247585 1.087898 2.117010 3.440585 10 H 3.930955 3.479937 2.116139 1.087766 2.205153 11 H 3.479937 3.930955 3.398695 2.205153 1.087766 12 H 2.247585 3.495419 3.939377 3.440585 2.117010 13 H 2.173084 1.096280 2.161261 3.343938 3.868211 14 H 1.096280 2.173084 3.460352 3.868211 3.343938 6 7 8 9 10 6 C 0.000000 7 H 2.135016 0.000000 8 H 2.929544 3.065865 0.000000 9 H 3.939377 3.770245 2.740666 0.000000 10 H 3.398695 4.228725 3.942992 2.453757 0.000000 11 H 2.116139 3.942992 4.228725 4.305416 2.515506 12 H 1.087898 2.740666 3.770245 5.026332 4.305416 13 H 3.460352 2.417448 1.756262 2.483628 4.248218 14 H 2.161261 1.756262 2.417448 4.367253 4.952388 11 12 13 14 11 H 0.000000 12 H 2.453758 0.000000 13 H 4.952388 4.367253 0.000000 14 H 4.248218 2.483628 2.578635 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 1.195867 0.732225 0.237909 2 6 0 1.195867 -0.732225 -0.237909 3 6 0 -0.113927 -1.425109 0.064443 4 6 0 -1.260630 -0.726157 0.102893 5 6 0 -1.260630 0.726157 -0.102893 6 6 0 -0.113928 1.425109 -0.064443 7 1 0 1.364345 0.765945 1.327860 8 1 0 1.364346 -0.765945 -1.327860 9 1 0 -0.117921 -2.506443 0.183696 10 1 0 -2.210962 -1.228629 0.269102 11 1 0 -2.210962 1.228628 -0.269102 12 1 0 -0.117922 2.506443 -0.183696 13 1 0 2.036681 -1.271458 0.213853 14 1 0 2.036680 1.271459 -0.213853 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545817 5.0394590 2.6722070 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 218.5390891629 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000000 0.000000 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) = -233.418910090 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000105972 0.000008273 -0.000041495 2 6 0.000105991 -0.000008268 0.000041503 3 6 0.000188727 -0.000106276 -0.000035092 4 6 -0.000162000 0.000291492 0.000133133 5 6 -0.000162009 -0.000291468 -0.000133130 6 6 0.000188722 0.000106234 0.000035081 7 1 -0.000016125 -0.000015881 0.000134221 8 1 -0.000016127 0.000015884 -0.000134224 9 1 -0.000149283 -0.000002812 -0.000010929 10 1 0.000051571 -0.000111227 0.000009510 11 1 0.000051579 0.000111218 -0.000009511 12 1 -0.000149277 0.000002825 0.000010931 13 1 -0.000018875 0.000078638 0.000016854 14 1 -0.000018866 -0.000078634 -0.000016854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291492 RMS 0.000109756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151693 RMS 0.000064358 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 2 3 4 5 DE= -1.18D-05 DEPred=-7.22D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3518D+00 7.2511D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326268 trying DSYEV. Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06005 0.09205 0.09329 0.09680 0.12029 Eigenvalues --- 0.12775 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28085 0.30973 0.31626 Eigenvalues --- 0.32382 0.32406 0.32886 0.33337 0.35144 Eigenvalues --- 0.35144 0.35173 0.35211 0.37300 0.53665 Eigenvalues --- 0.56021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.28749436D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13350 0.02144 -0.33340 0.17846 Iteration 1 RMS(Cart)= 0.00225886 RMS(Int)= 0.00002042 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90982 0.00005 0.00007 -0.00021 -0.00011 2.90971 R2 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R3 2.08514 0.00014 0.00077 -0.00023 0.00055 2.08569 R4 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.08514 0.00014 0.00077 -0.00023 0.00055 2.08569 R7 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R8 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R9 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R10 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R11 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R12 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 A1 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A2 1.91166 0.00002 -0.00047 0.00052 0.00004 1.91171 A3 1.91821 0.00004 0.00075 -0.00017 0.00054 1.91875 A4 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A5 1.93534 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A6 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A7 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A8 1.91166 0.00002 -0.00047 0.00052 0.00004 1.91171 A9 1.91821 0.00004 0.00075 -0.00017 0.00054 1.91875 A10 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A11 1.93534 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A12 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A13 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A14 2.07202 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A15 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A16 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A17 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A18 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A19 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A20 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A21 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A22 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A23 2.07202 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A24 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 D1 -0.73155 -0.00005 -0.00234 -0.00139 -0.00374 -0.73529 D2 1.36775 -0.00003 -0.00270 -0.00091 -0.00361 1.36414 D3 -2.89051 -0.00001 -0.00240 -0.00073 -0.00314 -2.89365 D4 1.36775 -0.00003 -0.00270 -0.00091 -0.00361 1.36414 D5 -2.81614 -0.00001 -0.00306 -0.00043 -0.00348 -2.81962 D6 -0.79121 0.00001 -0.00276 -0.00025 -0.00301 -0.79422 D7 -2.89051 -0.00001 -0.00240 -0.00073 -0.00314 -2.89365 D8 -0.79121 0.00001 -0.00276 -0.00025 -0.00301 -0.79422 D9 1.23371 0.00003 -0.00247 -0.00006 -0.00254 1.23117 D10 0.52213 0.00001 0.00091 0.00101 0.00192 0.52405 D11 -2.68981 0.00002 0.00246 0.00107 0.00354 -2.68627 D12 -1.58858 -0.00001 0.00163 0.00039 0.00202 -1.58656 D13 1.48267 0.00000 0.00318 0.00046 0.00363 1.48629 D14 2.67144 0.00002 0.00146 0.00036 0.00184 2.67328 D15 -0.54050 0.00003 0.00301 0.00043 0.00345 -0.53705 D16 0.52213 0.00001 0.00091 0.00101 0.00192 0.52405 D17 -2.68981 0.00002 0.00246 0.00107 0.00354 -2.68627 D18 -1.58858 -0.00001 0.00163 0.00039 0.00202 -1.58656 D19 1.48267 0.00000 0.00318 0.00046 0.00363 1.48629 D20 2.67144 0.00002 0.00146 0.00036 0.00184 2.67328 D21 -0.54050 0.00003 0.00301 0.00043 0.00345 -0.53705 D22 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D23 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D24 -3.10537 0.00003 0.00021 -0.00001 0.00021 -3.10517 D25 0.01633 0.00000 -0.00069 0.00021 -0.00047 0.01586 D26 -0.23632 -0.00007 -0.00321 -0.00062 -0.00384 -0.24016 D27 2.92477 -0.00004 -0.00235 -0.00085 -0.00321 2.92156 D28 2.92477 -0.00004 -0.00235 -0.00085 -0.00321 2.92156 D29 -0.19733 -0.00001 -0.00150 -0.00107 -0.00257 -0.19990 D30 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D31 -3.10537 0.00003 0.00021 -0.00001 0.00021 -3.10517 D32 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D33 0.01633 0.00000 -0.00069 0.00021 -0.00047 0.01586 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006551 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-1.724629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203512 -0.736313 0.224844 2 6 0 -1.203515 0.736308 -0.224844 3 6 0 0.105594 1.423474 0.092514 4 6 0 1.252144 0.723935 0.118342 5 6 0 1.252148 -0.723929 -0.118342 6 6 0 0.105601 -1.423474 -0.092514 7 1 0 -1.370246 -0.789383 1.314587 8 1 0 -1.370250 0.789376 -1.314587 9 1 0 0.107769 2.502064 0.234366 10 1 0 2.202841 1.221652 0.296310 11 1 0 2.202847 -1.221642 -0.296310 12 1 0 0.107780 -2.502063 -0.234366 13 1 0 -2.044994 1.267653 0.235177 14 1 0 -2.044989 -1.267663 -0.235177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539751 0.000000 3 C 2.529022 1.512178 0.000000 4 C 2.859006 2.479555 1.343354 0.000000 5 C 2.479555 2.859006 2.443437 1.467082 0.000000 6 C 1.512178 2.529022 2.852954 2.443437 1.343354 7 H 1.103701 2.173794 2.927166 3.255467 2.989067 8 H 2.173794 1.103701 2.135446 2.989067 3.255467 9 H 3.493799 2.246828 1.087880 2.117734 3.441081 10 H 3.929628 3.480004 2.116769 1.087759 2.204777 11 H 3.480004 3.929628 3.397983 2.204777 1.087759 12 H 2.246828 3.493799 3.939124 3.441081 2.117734 13 H 2.173495 1.096373 2.160941 3.343711 3.868142 14 H 1.096373 2.173495 3.460434 3.868142 3.343711 6 7 8 9 10 6 C 0.000000 7 H 2.135446 0.000000 8 H 2.927166 3.066763 0.000000 9 H 3.939124 3.766301 2.741732 0.000000 10 H 3.397983 4.224702 3.943201 2.456140 0.000000 11 H 2.116769 3.943201 4.224702 4.305456 2.514136 12 H 1.087880 2.741732 3.766301 5.026032 4.305456 13 H 3.460434 2.419051 1.756644 2.481564 4.248525 14 H 2.160941 1.756644 2.419051 4.366425 4.952093 11 12 13 14 11 H 0.000000 12 H 2.456140 0.000000 13 H 4.952093 4.366425 0.000000 14 H 4.248525 2.481564 2.578577 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 1.195366 0.731704 0.239410 2 6 0 1.195366 -0.731704 -0.239410 3 6 0 -0.113745 -1.425029 0.064251 4 6 0 -1.260293 -0.726138 0.103954 5 6 0 -1.260293 0.726138 -0.103954 6 6 0 -0.113745 1.425029 -0.064251 7 1 0 1.362101 0.763139 1.329992 8 1 0 1.362101 -0.763139 -1.329992 9 1 0 -0.115922 -2.506221 0.184672 10 1 0 -2.210992 -1.227286 0.272011 11 1 0 -2.210992 1.227286 -0.272011 12 1 0 -0.115922 2.506221 -0.184672 13 1 0 2.036844 -1.272075 0.209977 14 1 0 2.036844 1.272075 -0.209977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548306 5.0408597 2.6736281 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 218.5574846113 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000000 0.000000 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000045047 0.000044158 0.000053524 2 6 -0.000045046 -0.000044159 -0.000053524 3 6 0.000053731 0.000003743 0.000023791 4 6 -0.000030111 0.000092104 0.000009973 5 6 -0.000030110 -0.000092106 -0.000009974 6 6 0.000053733 -0.000003738 -0.000023790 7 1 0.000010373 0.000001047 -0.000033972 8 1 0.000010373 -0.000001047 0.000033972 9 1 -0.000000124 0.000007455 -0.000005816 10 1 0.000004144 -0.000007414 0.000002092 11 1 0.000004142 0.000007415 -0.000002092 12 1 -0.000000123 -0.000007458 0.000005815 13 1 0.000007032 0.000006530 -0.000005904 14 1 0.000007032 -0.000006529 0.000005904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092106 RMS 0.000031890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070883 RMS 0.000014035 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3518D+00 4.8348D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01976 Eigenvalues --- 0.02229 0.02346 0.03814 0.04228 0.05462 Eigenvalues --- 0.05996 0.09002 0.09324 0.09581 0.12025 Eigenvalues --- 0.12298 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28066 0.30971 0.31657 Eigenvalues --- 0.32382 0.32886 0.32980 0.33233 0.35142 Eigenvalues --- 0.35144 0.35173 0.35212 0.38160 0.53661 Eigenvalues --- 0.55704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68224154D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25402 -0.28545 0.01615 0.05079 -0.03551 Iteration 1 RMS(Cart)= 0.00077471 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R4 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R7 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R8 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R9 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R11 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A4 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A5 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A10 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A14 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A17 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A18 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A21 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 -0.73529 -0.00001 -0.00143 -0.00011 -0.00154 -0.73683 D2 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D3 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D4 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D5 -2.81962 0.00000 -0.00153 -0.00028 -0.00181 -2.82143 D6 -0.79422 0.00000 -0.00135 -0.00025 -0.00161 -0.79583 D7 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D8 -0.79422 0.00000 -0.00135 -0.00025 -0.00161 -0.79583 D9 1.23117 0.00000 -0.00118 -0.00023 -0.00140 1.22977 D10 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D11 -2.68627 0.00000 0.00103 -0.00007 0.00096 -2.68532 D12 -1.58656 0.00000 0.00101 0.00020 0.00121 -1.58536 D13 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D14 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D15 -0.53705 0.00000 0.00089 0.00008 0.00097 -0.53607 D16 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D17 -2.68627 0.00000 0.00103 -0.00007 0.00096 -2.68532 D18 -1.58656 0.00000 0.00101 0.00020 0.00121 -1.58536 D19 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D20 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D21 -0.53705 0.00000 0.00089 0.00008 0.00097 -0.53607 D22 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D23 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D24 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D25 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D26 -0.24016 0.00000 -0.00067 0.00004 -0.00063 -0.24079 D27 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D28 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D29 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 D30 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D31 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D32 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D33 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002594 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-5.130251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203464 -0.736142 0.225261 2 6 0 -1.203468 0.736136 -0.225261 3 6 0 0.105460 1.423470 0.092838 4 6 0 1.251993 0.723936 0.118699 5 6 0 1.251996 -0.723931 -0.118699 6 6 0 0.105466 -1.423470 -0.092838 7 1 0 -1.369262 -0.788508 1.315128 8 1 0 -1.369266 0.788502 -1.315128 9 1 0 0.107492 2.502017 0.235079 10 1 0 2.202691 1.221455 0.297218 11 1 0 2.202697 -1.221445 -0.297218 12 1 0 0.107503 -2.502016 -0.235079 13 1 0 -2.045313 1.267722 0.233804 14 1 0 -2.045307 -1.267732 -0.233804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926029 3.254214 2.988482 8 H 2.173667 1.103649 2.135502 2.988482 3.254214 9 H 3.493476 2.246967 1.087887 2.117781 3.441189 10 H 3.929282 3.480005 2.116828 1.087760 2.204843 11 H 3.480005 3.929282 3.397959 2.204843 1.087760 12 H 2.246967 3.493476 3.939160 3.441189 2.117781 13 H 2.173535 1.096371 2.161007 3.343827 3.868228 14 H 1.096371 2.173535 3.460500 3.868228 3.343827 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926029 3.066791 0.000000 9 H 3.939160 3.764952 2.742278 0.000000 10 H 3.397959 4.223144 3.942840 2.456331 0.000000 11 H 2.116828 3.942840 4.223144 4.305507 2.514182 12 H 1.087887 2.742278 3.764952 5.026072 4.305507 13 H 3.460500 2.419585 1.756669 2.481542 4.248730 14 H 2.161007 1.756669 2.419585 4.366394 4.952123 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.952123 4.366394 0.000000 14 H 4.248730 2.481542 2.578213 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 1.195264 0.731481 0.239954 2 6 0 1.195264 -0.731481 -0.239954 3 6 0 -0.113664 -1.425044 0.064320 4 6 0 -1.260196 -0.726165 0.104181 5 6 0 -1.260196 0.726165 -0.104181 6 6 0 -0.113665 1.425044 -0.064320 7 1 0 1.361062 0.762017 1.330651 8 1 0 1.361062 -0.762017 -1.330651 9 1 0 -0.115699 -2.506222 0.184940 10 1 0 -2.210896 -1.227156 0.272704 11 1 0 -2.210896 1.227156 -0.272704 12 1 0 -0.115699 2.506222 -0.184940 13 1 0 2.037109 -1.272154 0.208377 14 1 0 2.037109 1.272154 -0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739990 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 218.5609407171 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 0.000000 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 -0.000018542 0.000010591 0.000007340 2 6 -0.000018542 -0.000010592 -0.000007340 3 6 0.000016796 0.000000108 -0.000000747 4 6 -0.000007850 0.000016706 0.000000996 5 6 -0.000007850 -0.000016707 -0.000000996 6 6 0.000016796 -0.000000107 0.000000747 7 1 0.000001369 -0.000002031 -0.000004253 8 1 0.000001369 0.000002031 0.000004253 9 1 0.000001313 -0.000000269 -0.000003159 10 1 0.000001293 -0.000001979 -0.000001821 11 1 0.000001293 0.000001979 0.000001821 12 1 0.000001313 0.000000268 0.000003159 13 1 0.000005621 -0.000000677 -0.000000997 14 1 0.000005621 0.000000677 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018542 RMS 0.000007597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012516 RMS 0.000003254 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.57D-08 DEPred=-5.13D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.21D-03 DXMaxT set to 8.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06011 0.08880 0.09322 0.09410 0.12022 Eigenvalues --- 0.12105 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28052 0.30971 0.31373 Eigenvalues --- 0.32333 0.32382 0.32886 0.33383 0.35042 Eigenvalues --- 0.35144 0.35166 0.35173 0.35459 0.53659 Eigenvalues --- 0.54563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07471 -0.08729 0.00896 -0.00362 0.00724 Iteration 1 RMS(Cart)= 0.00021259 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R4 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R7 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R8 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A14 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A17 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A18 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A21 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 D1 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D2 1.36247 0.00000 0.00044 0.00000 0.00043 1.36290 D3 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D4 1.36247 0.00000 0.00044 0.00000 0.00043 1.36290 D5 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D6 -0.79583 0.00000 0.00045 0.00001 0.00047 -0.79536 D7 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D8 -0.79583 0.00000 0.00045 0.00001 0.00047 -0.79536 D9 1.22977 0.00000 0.00041 0.00006 0.00047 1.23023 D10 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D11 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D12 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D13 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D16 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D17 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D18 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D19 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D22 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D23 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D24 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D25 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D26 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D27 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D28 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D29 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D30 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D31 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D32 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D33 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.785980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.8645 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.8645 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5486 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.217 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.0635 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -165.8783 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 78.0635 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -161.6559 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -45.5977 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -165.8783 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -45.5977 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 70.4605 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -153.8573 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -90.8343 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 85.2227 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -153.8573 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8343 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 85.2227 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 153.2283 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -30.7147 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9341 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -177.9059 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.3557 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 167.3557 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -11.4924 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9341 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -177.9059 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203464 -0.736142 0.225261 2 6 0 -1.203468 0.736136 -0.225261 3 6 0 0.105460 1.423470 0.092838 4 6 0 1.251993 0.723936 0.118699 5 6 0 1.251996 -0.723931 -0.118699 6 6 0 0.105466 -1.423470 -0.092838 7 1 0 -1.369262 -0.788508 1.315128 8 1 0 -1.369266 0.788502 -1.315128 9 1 0 0.107492 2.502017 0.235079 10 1 0 2.202691 1.221455 0.297218 11 1 0 2.202697 -1.221445 -0.297218 12 1 0 0.107503 -2.502016 -0.235079 13 1 0 -2.045313 1.267722 0.233804 14 1 0 -2.045307 -1.267732 -0.233804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926029 3.254214 2.988482 8 H 2.173667 1.103649 2.135502 2.988482 3.254214 9 H 3.493476 2.246967 1.087887 2.117781 3.441189 10 H 3.929282 3.480005 2.116828 1.087760 2.204843 11 H 3.480005 3.929282 3.397959 2.204843 1.087760 12 H 2.246967 3.493476 3.939160 3.441189 2.117781 13 H 2.173535 1.096371 2.161007 3.343827 3.868228 14 H 1.096371 2.173535 3.460500 3.868228 3.343827 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926029 3.066791 0.000000 9 H 3.939160 3.764952 2.742278 0.000000 10 H 3.397959 4.223144 3.942840 2.456331 0.000000 11 H 2.116828 3.942840 4.223144 4.305507 2.514182 12 H 1.087887 2.742278 3.764952 5.026072 4.305507 13 H 3.460500 2.419585 1.756669 2.481542 4.248730 14 H 2.161007 1.756669 2.419585 4.366394 4.952123 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.952123 4.366394 0.000000 14 H 4.248730 2.481542 2.578213 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 1.195264 0.731481 0.239954 2 6 0 1.195264 -0.731481 -0.239954 3 6 0 -0.113664 -1.425044 0.064320 4 6 0 -1.260196 -0.726165 0.104181 5 6 0 -1.260196 0.726165 -0.104181 6 6 0 -0.113665 1.425044 -0.064320 7 1 0 1.361062 0.762017 1.330651 8 1 0 1.361062 -0.762017 -1.330651 9 1 0 -0.115699 -2.506222 0.184940 10 1 0 -2.210896 -1.227156 0.272704 11 1 0 -2.210896 1.227156 -0.272704 12 1 0 -0.115699 2.506222 -0.184940 13 1 0 2.037109 -1.272154 0.208377 14 1 0 2.037109 1.272154 -0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739990 ********************************************************************** 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 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934231 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 8 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 14 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 7 8 9 10 11 12 1 C 0.359874 -0.036899 0.003777 -0.000093 0.006482 -0.051529 2 C -0.036899 0.359874 -0.051529 0.006482 -0.000093 0.003777 3 C 0.001472 -0.041263 0.361438 -0.050021 0.005827 0.000278 4 C 0.003809 -0.007369 -0.035830 0.361585 -0.047882 0.005068 5 C -0.007369 0.003809 0.005068 -0.047882 0.361585 -0.035830 6 C -0.041263 0.001472 0.000278 0.005827 -0.050021 0.361438 7 H 0.606490 0.006698 0.000035 0.000007 -0.000178 0.002543 8 H 0.006698 0.606490 0.002543 -0.000178 0.000007 0.000035 9 H 0.000035 0.002543 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000007 -0.000178 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000178 0.000007 -0.000167 -0.005102 0.614979 -0.008026 12 H 0.002543 0.000035 0.000013 -0.000167 -0.008026 0.600692 13 H -0.006978 -0.037742 -0.004162 -0.000148 0.000009 -0.000140 14 H -0.037742 -0.006978 -0.000140 0.000009 -0.000148 -0.004162 13 14 1 C -0.032908 0.364904 2 C 0.364904 -0.032908 3 C -0.029602 0.003799 4 C 0.003142 0.000777 5 C 0.000777 0.003142 6 C 0.003799 -0.029602 7 H -0.006978 -0.037742 8 H -0.037742 -0.006978 9 H -0.004162 -0.000140 10 H -0.000148 0.000009 11 H 0.000009 -0.000148 12 H -0.000140 -0.004162 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.149503 9 H 0.126011 10 H 0.122730 11 H 0.122730 12 H 0.126011 13 H 0.139524 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609407171D+02 E-N=-9.769113241470D+02 KE= 2.310703018904D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H8|ZW4415|13-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.2034642076,-0.7361416857,0.22526 13118|C,-1.2034675611,0.7361359602,-0.2252613271|C,0.1054597269,1.4234 704407,0.0928375227|C,1.2519926562,0.7239360373,0.1186985432|C,1.25199 59592,-0.7239305657,-0.1186985247|C,0.1054662203,-1.4234701991,-0.0928 375163|H,-1.3692621318,-0.7885081758,1.3151282424|H,-1.3692657055,0.78 8501694,-1.3151282607|H,0.1074916906,2.5020167191,0.2350786918|H,2.202 691455,1.221454842,0.2972175564|H,2.2026970293,-1.2214450355,-0.297217 5279|H,0.107503105,-2.5020164678,-0.235078681|H,-2.0453130114,1.267722 1798,0.2338043158|H,-2.0453072253,-1.2677317433,-0.2338043465||Version =EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.607e-009|RMSF=7.597 e-006|Dipole=-0.1485156,-0.0000003,0.|Quadrupole=1.152243,0.893456,-2. 045699,0.0000006,-0.0000008,0.3574159|PG=C01 [X(C6H8)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:54:07 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2034642076,-0.7361416857,0.2252613118 C,0,-1.2034675611,0.7361359602,-0.2252613271 C,0,0.1054597269,1.4234704407,0.0928375227 C,0,1.2519926562,0.7239360373,0.1186985432 C,0,1.2519959592,-0.7239305657,-0.1186985247 C,0,0.1054662203,-1.4234701991,-0.0928375163 H,0,-1.3692621318,-0.7885081758,1.3151282424 H,0,-1.3692657055,0.788501694,-1.3151282607 H,0,0.1074916906,2.5020167191,0.2350786918 H,0,2.202691455,1.221454842,0.2972175564 H,0,2.2026970293,-1.2214450355,-0.2972175279 H,0,0.107503105,-2.5020164678,-0.235078681 H,0,-2.0453130114,1.2677221798,0.2338043158 H,0,-2.0453072253,-1.2677317433,-0.2338043465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.9451 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.4323 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.9451 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.4323 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 105.9696 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7151 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7261 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.5486 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.5486 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 78.0635 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -165.8783 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 78.0635 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -161.6559 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -45.5977 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -165.8783 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) -45.5977 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 70.4605 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.0857 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -153.8573 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -90.8343 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 85.2227 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) 153.2283 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) -30.7147 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 30.0857 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -153.8573 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -90.8343 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 85.2227 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 153.2283 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) -30.7147 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.9341 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 176.8888 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -177.9059 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) 0.917 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -13.7962 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 167.3557 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 167.3557 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -11.4924 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9341 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -177.9059 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 176.8888 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203464 -0.736142 0.225261 2 6 0 -1.203468 0.736136 -0.225261 3 6 0 0.105460 1.423470 0.092838 4 6 0 1.251993 0.723936 0.118699 5 6 0 1.251996 -0.723931 -0.118699 6 6 0 0.105466 -1.423470 -0.092838 7 1 0 -1.369262 -0.788508 1.315128 8 1 0 -1.369266 0.788502 -1.315128 9 1 0 0.107492 2.502017 0.235079 10 1 0 2.202691 1.221455 0.297218 11 1 0 2.202697 -1.221445 -0.297218 12 1 0 0.107503 -2.502016 -0.235079 13 1 0 -2.045313 1.267722 0.233804 14 1 0 -2.045307 -1.267732 -0.233804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926029 3.254214 2.988482 8 H 2.173667 1.103649 2.135502 2.988482 3.254214 9 H 3.493476 2.246967 1.087887 2.117781 3.441189 10 H 3.929282 3.480005 2.116828 1.087760 2.204843 11 H 3.480005 3.929282 3.397959 2.204843 1.087760 12 H 2.246967 3.493476 3.939160 3.441189 2.117781 13 H 2.173535 1.096371 2.161007 3.343827 3.868228 14 H 1.096371 2.173535 3.460500 3.868228 3.343827 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926029 3.066791 0.000000 9 H 3.939160 3.764952 2.742278 0.000000 10 H 3.397959 4.223144 3.942840 2.456331 0.000000 11 H 2.116828 3.942840 4.223144 4.305507 2.514182 12 H 1.087887 2.742278 3.764952 5.026072 4.305507 13 H 3.460500 2.419585 1.756669 2.481542 4.248730 14 H 2.161007 1.756669 2.419585 4.366394 4.952123 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.952123 4.366394 0.000000 14 H 4.248730 2.481542 2.578213 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 1.195264 0.731481 0.239954 2 6 0 1.195264 -0.731481 -0.239954 3 6 0 -0.113664 -1.425044 0.064320 4 6 0 -1.260196 -0.726165 0.104181 5 6 0 -1.260196 0.726165 -0.104181 6 6 0 -0.113665 1.425044 -0.064320 7 1 0 1.361062 0.762017 1.330651 8 1 0 1.361062 -0.762017 -1.330651 9 1 0 -0.115699 -2.506222 0.184940 10 1 0 -2.210896 -1.227156 0.272704 11 1 0 -2.210896 1.227156 -0.272704 12 1 0 -0.115699 2.506222 -0.184940 13 1 0 2.037109 -1.272154 0.208377 14 1 0 2.037109 1.272154 -0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739990 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 218.5609407171 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_B3LYP.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) = -233.418911872 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 7.04D-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= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 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 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934231 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 8 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 14 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 7 8 9 10 11 12 1 C 0.359874 -0.036899 0.003777 -0.000093 0.006482 -0.051529 2 C -0.036899 0.359874 -0.051529 0.006482 -0.000093 0.003777 3 C 0.001472 -0.041263 0.361438 -0.050021 0.005827 0.000278 4 C 0.003809 -0.007369 -0.035830 0.361585 -0.047882 0.005068 5 C -0.007369 0.003809 0.005068 -0.047882 0.361585 -0.035830 6 C -0.041263 0.001472 0.000278 0.005827 -0.050021 0.361438 7 H 0.606490 0.006698 0.000035 0.000007 -0.000178 0.002543 8 H 0.006698 0.606490 0.002543 -0.000178 0.000007 0.000035 9 H 0.000035 0.002543 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000007 -0.000178 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000178 0.000007 -0.000167 -0.005102 0.614979 -0.008026 12 H 0.002543 0.000035 0.000013 -0.000167 -0.008026 0.600692 13 H -0.006978 -0.037742 -0.004162 -0.000148 0.000009 -0.000140 14 H -0.037742 -0.006978 -0.000140 0.000009 -0.000148 -0.004162 13 14 1 C -0.032908 0.364904 2 C 0.364904 -0.032908 3 C -0.029602 0.003799 4 C 0.003142 0.000777 5 C 0.000777 0.003142 6 C 0.003799 -0.029602 7 H -0.006978 -0.037742 8 H -0.037742 -0.006978 9 H -0.004162 -0.000140 10 H -0.000148 0.000009 11 H 0.000009 -0.000148 12 H -0.000140 -0.004162 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.149503 9 H 0.126011 10 H 0.122729 11 H 0.122729 12 H 0.126011 13 H 0.139525 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 2 C -0.009697 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 APT charges: 1 1 C 0.103924 2 C 0.103924 3 C -0.029413 4 C 0.000927 5 C 0.000927 6 C -0.029413 7 H -0.043327 8 H -0.043327 9 H -0.002467 10 H 0.001357 11 H 0.001357 12 H -0.002467 13 H -0.031001 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 3 C -0.031880 4 C 0.002284 5 C 0.002284 6 C -0.031880 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609407171D+02 E-N=-9.769113227446D+02 KE= 2.310703015055D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 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 --- -12.5875 -7.8220 -4.9407 -0.0006 -0.0004 0.0001 Low frequencies --- 189.1883 300.9961 480.9316 Diagonal vibrational polarizability: 0.9949464 1.1421451 3.9889886 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 -- 189.1883 300.9957 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 2 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 3 6 0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 4 6 0.02 0.01 0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 5 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 6 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 7 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 8 1 -0.29 0.28 -0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 9 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 10 1 0.04 0.04 0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 11 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 12 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 13 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 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 -- 519.3754 572.5835 674.7484 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 2 6 -0.01 0.02 0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 3 6 0.03 0.00 0.15 0.00 0.34 0.01 0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 5 6 0.00 0.02 0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 6 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 7 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 8 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 9 1 0.01 -0.02 -0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 10 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 11 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 12 1 0.01 0.02 0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 13 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 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 -- 765.2535 781.6815 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 2 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 3 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 4 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 5 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 6 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 7 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 8 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 9 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 10 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 11 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 12 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 13 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 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 -- 938.2285 971.2257 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 2 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 3 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 4 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 5 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 6 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 7 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 8 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 9 1 0.23 0.15 -0.05 -0.42 0.11 0.11 0.06 0.09 0.43 10 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 11 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 12 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 13 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.01 -0.08 -0.05 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 -- 989.2772 1012.6115 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 2 6 0.00 -0.02 0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 3 6 0.01 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 4 6 -0.01 -0.02 -0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 5 6 -0.01 0.02 0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 6 6 0.01 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 7 1 -0.06 0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 8 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 9 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 10 1 0.07 0.05 0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 11 1 0.07 -0.05 -0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 12 1 -0.04 0.04 0.39 0.00 -0.14 0.21 0.02 0.04 0.14 13 1 0.01 -0.03 -0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 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 -- 1078.0505 1182.5799 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 2 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 3 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 4 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 7 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 8 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 9 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 10 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 11 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 12 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 13 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 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 -- 1213.4662 1280.9258 1369.8367 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.06 0.05 0.05 -0.07 0.00 2 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 -0.05 -0.07 0.00 3 6 0.04 -0.03 0.01 0.03 0.02 -0.03 -0.05 0.01 0.01 4 6 -0.02 0.03 0.01 -0.04 0.01 0.00 -0.02 0.04 -0.01 5 6 0.02 0.03 0.01 -0.04 -0.01 0.00 0.02 0.04 -0.01 6 6 -0.04 -0.03 0.01 0.03 -0.02 0.03 0.05 0.01 0.01 7 1 -0.05 0.07 0.00 -0.10 0.37 0.06 -0.12 0.19 0.02 8 1 0.05 0.07 0.00 -0.10 -0.37 -0.06 0.12 0.19 0.02 9 1 0.53 -0.04 -0.08 0.20 0.02 0.00 0.33 0.00 -0.04 10 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 0.16 -0.30 0.03 11 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 -0.16 -0.30 0.03 12 1 -0.53 -0.04 -0.08 0.20 -0.02 0.00 -0.33 0.00 -0.04 13 1 -0.05 -0.12 -0.02 0.27 0.42 0.00 0.23 0.39 0.03 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 -- 1379.4021 1418.5327 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 2 6 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 5 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 6 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 7 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 8 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 9 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 10 1 0.06 -0.08 0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 11 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 12 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 13 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 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 -- 1499.0530 1510.5903 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 2 6 0.04 -0.03 -0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 4 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 5 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 7 1 0.42 0.24 -0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 8 1 -0.42 0.24 -0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 9 1 0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 10 1 -0.01 0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 11 1 0.01 0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 12 1 -0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 13 1 -0.16 0.10 0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 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 -- 1724.2951 2979.8661 2991.0233 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 2 6 -0.04 0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 3 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 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 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.01 -0.01 0.10 0.02 0.69 0.09 0.01 0.68 8 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 9 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 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 -- 3075.6353 3075.9595 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.04 0.04 0.03 -0.03 0.00 0.00 0.00 2 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 8 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 12 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 13 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 0.02 -0.01 0.01 14 1 -0.52 -0.33 0.29 -0.54 -0.35 0.29 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.2063 3187.6907 3197.0593 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2536 23.5386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 4 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 5 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 10 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 11 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 13 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03715 358.00149 674.92217 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 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 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125767 Total V=0 0.994788D+13 12.997731 29.928381 Vib (Bot) 0.110805D-55 -55.955440 -128.842163 Vib (Bot) 1 0.105820D+01 0.024568 0.056571 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018527 0.000010582 0.000007339 2 6 -0.000018527 -0.000010582 -0.000007339 3 6 0.000016825 0.000000090 -0.000000747 4 6 -0.000007882 0.000016700 0.000000990 5 6 -0.000007881 -0.000016701 -0.000000990 6 6 0.000016825 -0.000000088 0.000000747 7 1 0.000001364 -0.000002029 -0.000004251 8 1 0.000001364 0.000002029 0.000004251 9 1 0.000001310 -0.000000269 -0.000003159 10 1 0.000001294 -0.000001978 -0.000001819 11 1 0.000001294 0.000001978 0.000001820 12 1 0.000001310 0.000000268 0.000003159 13 1 0.000005616 -0.000000676 -0.000000996 14 1 0.000005616 0.000000676 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018527 RMS 0.000007598 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012508 RMS 0.000003255 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 --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018678 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R7 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R8 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D2 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D3 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D4 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D5 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D6 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D7 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D8 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D9 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D10 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D11 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D12 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D13 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D16 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D17 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D18 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D19 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D22 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D23 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D24 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D25 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D26 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D27 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D28 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D29 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D30 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D31 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D32 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D33 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.690972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.8645 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.8645 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5486 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.217 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.0635 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -165.8783 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 78.0635 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -161.6559 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -45.5977 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -165.8783 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -45.5977 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 70.4605 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -153.8573 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -90.8343 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 85.2227 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -153.8573 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8343 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 85.2227 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 153.2283 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -30.7147 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9341 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -177.9059 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.3557 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 167.3557 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -11.4924 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9341 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -177.9059 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H8|ZW4415|13-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.2034642076,-0.7361416857,0.2252 613118|C,-1.2034675611,0.7361359602,-0.2252613271|C,0.1054597269,1.423 4704407,0.0928375227|C,1.2519926562,0.7239360373,0.1186985432|C,1.2519 959592,-0.7239305657,-0.1186985247|C,0.1054662203,-1.4234701991,-0.092 8375163|H,-1.3692621318,-0.7885081758,1.3151282424|H,-1.3692657055,0.7 88501694,-1.3151282607|H,0.1074916906,2.5020167191,0.2350786918|H,2.20 2691455,1.221454842,0.2972175564|H,2.2026970293,-1.2214450355,-0.29721 75279|H,0.107503105,-2.5020164678,-0.235078681|H,-2.0453130114,1.26772 21798,0.2338043158|H,-2.0453072253,-1.2677317433,-0.2338043465||Versio 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Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:55:52 2018.