Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9268. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \CP2215_Xylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.55975 -1.14644 0.00111 C -2.18695 -1.14644 0.00111 C -1.46501 0.07868 0.00111 C -2.18288 1.30255 0.00148 C -3.6043 1.27317 0.00164 C -4.2758 0.0752 0.00135 H 0.31777 -0.50448 1.17144 H -4.12048 -2.09279 0.00103 H -1.62216 -2.09076 0.00089 C 0.12656 0.11377 0.31932 C -1.51414 2.49571 -0.3877 H -4.15154 2.22763 0.00172 H -5.37544 0.04883 0.00145 H -2.04105 3.42697 -0.39294 H -0.48406 2.46221 -0.67528 H 0.82088 0.88167 0.04886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.416 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.422 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.6235 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4217 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4221 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3733 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.1 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3763 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.6477 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5099 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.8832 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.6069 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0959 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.087 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 118.5104 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2103 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.0596 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.1777 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4559 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.6441 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.8999 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3516 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.0027 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.6457 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 108.5906 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 127.0222 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 120.0 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 120.0 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 120.0 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9971 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9952 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.991 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0171 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 166.769 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -13.2445 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0096 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -161.7545 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -167.1042 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 31.1508 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -45.2266 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 158.6538 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 121.6008 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -34.5188 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.004 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9878 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 161.7192 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -18.2646 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9984 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -0.0016 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 18.2474 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -161.7526 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0104 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.999 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9938 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559752 -1.146441 0.001113 2 6 0 -2.186951 -1.146441 0.001113 3 6 0 -1.465013 0.078680 0.001113 4 6 0 -2.182883 1.302546 0.001483 5 6 0 -3.604299 1.273173 0.001637 6 6 0 -4.275804 0.075198 0.001347 7 1 0 0.317774 -0.504479 1.171441 8 1 0 -4.120483 -2.092787 0.001033 9 1 0 -1.622162 -2.090763 0.000885 10 6 0 0.126560 0.113767 0.319321 11 6 0 -1.514141 2.495711 -0.387698 12 1 0 -4.151540 2.227629 0.001719 13 1 0 -5.375441 0.048831 0.001449 14 1 0 -2.041053 3.426967 -0.392944 15 1 0 -0.484055 2.462214 -0.675277 16 1 0 0.820883 0.881665 0.048861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.100853 2.838210 2.210899 3.299611 4.462191 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.908744 2.653623 1.623451 2.616819 3.919752 11 C 4.195351 3.724127 2.448597 1.422083 2.452538 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.835058 4.592671 3.420252 2.165375 2.690402 15 H 4.789552 4.047190 2.664773 2.165375 3.407045 16 H 4.827573 3.628024 2.423300 3.033479 4.442718 6 7 8 9 10 6 C 0.000000 7 H 4.775574 0.000000 8 H 2.173542 4.857027 0.000000 9 H 3.425376 2.765837 2.498322 0.000000 10 C 4.414001 1.070000 4.796620 2.831852 0.000000 11 C 3.692834 3.845513 5.291356 4.604173 2.977487 12 H 2.156015 5.367256 4.320528 5.004624 4.782408 13 H 1.099953 5.838471 2.482226 4.320297 5.511558 14 H 4.047707 4.844340 5.911593 5.547604 4.022829 15 H 4.531338 3.585327 5.867626 4.741527 2.622457 16 H 5.160316 1.853294 5.767733 3.847869 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.679438 0.000000 13 H 4.587843 2.499019 0.000000 14 H 1.070000 2.459335 4.762929 0.000000 15 H 1.070000 3.736817 5.496183 1.853294 0.000000 16 H 2.871944 5.151585 6.252223 3.855441 2.173793 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809589 -0.846383 -0.090802 2 6 0 -0.572085 -1.436226 -0.163264 3 6 0 0.609042 -0.649496 -0.073206 4 6 0 0.491720 0.754701 0.093086 5 6 0 -0.802323 1.339114 0.165194 6 6 0 -1.926237 0.555054 0.075026 7 1 0 1.966390 -2.074738 0.933951 8 1 0 -2.724719 -1.452765 -0.160285 9 1 0 -0.471745 -2.524374 -0.292091 10 6 0 2.059682 -1.339201 0.162471 11 6 0 1.610161 1.581268 -0.203891 12 1 0 -0.882458 2.428813 0.294010 13 1 0 -2.928913 1.003909 0.130412 14 1 0 1.538296 2.642084 -0.083867 15 1 0 2.523561 1.142377 -0.547366 16 1 0 3.017364 -0.918298 -0.062442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2765338 2.2261683 1.3481825 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.6815963455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.181444331868 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0074 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.83D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.33D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.46D-04 Max=4.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.02D-05 Max=1.53D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.89D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-06 Max=1.34D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.20D-07 Max=2.03D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 22 RMS=3.78D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.81D-09 Max=5.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.09515 -0.99249 -0.95676 -0.86416 -0.83460 Alpha occ. eigenvalues -- -0.76587 -0.72340 -0.62271 -0.59238 -0.56660 Alpha occ. eigenvalues -- -0.52419 -0.51998 -0.50552 -0.49416 -0.48415 Alpha occ. eigenvalues -- -0.44406 -0.43180 -0.38618 -0.36690 -0.27886 Alpha virt. eigenvalues -- -0.05580 0.02175 0.03111 0.09225 0.12906 Alpha virt. eigenvalues -- 0.15389 0.16279 0.17592 0.17978 0.18777 Alpha virt. eigenvalues -- 0.19006 0.20463 0.21170 0.22049 0.22194 Alpha virt. eigenvalues -- 0.22558 0.22776 0.23024 0.23388 0.23923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.966629 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.977565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155010 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151643 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854585 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851934 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842255 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.323730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.324068 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850530 0.000000 0.000000 0.000000 14 H 0.000000 0.851341 0.000000 0.000000 15 H 0.000000 0.000000 0.844630 0.000000 16 H 0.000000 0.000000 0.000000 0.851908 Mulliken charges: 1 1 C -0.130017 2 C -0.178053 3 C 0.033371 4 C 0.022435 5 C -0.155010 6 C -0.151643 7 H 0.145415 8 H 0.148066 9 H 0.157745 10 C -0.323730 11 C -0.324068 12 H 0.153896 13 H 0.149470 14 H 0.148659 15 H 0.155370 16 H 0.148092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018049 2 C -0.020308 3 C 0.033371 4 C 0.022435 5 C -0.001113 6 C -0.002172 10 C -0.030223 11 C -0.020038 APT charges: 1 1 C -0.130017 2 C -0.178053 3 C 0.033371 4 C 0.022435 5 C -0.155010 6 C -0.151643 7 H 0.145415 8 H 0.148066 9 H 0.157745 10 C -0.323730 11 C -0.324068 12 H 0.153896 13 H 0.149470 14 H 0.148659 15 H 0.155370 16 H 0.148092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018049 2 C -0.020308 3 C 0.033371 4 C 0.022435 5 C -0.001113 6 C -0.002172 10 C -0.030223 11 C -0.020038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4900 Y= 0.2703 Z= 0.2485 Tot= 0.6123 N-N= 1.856815963455D+02 E-N=-3.214692202247D+02 KE=-2.463124517570D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.230 -12.831 96.590 -0.660 -4.773 12.740 Calling FoFJK, ICntrl= 100147 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 0.019991931 -0.024518999 -0.000407495 2 6 -0.006911294 -0.017638191 0.005332910 3 6 0.157113353 -0.003317120 0.042424816 4 6 0.052315404 0.075586521 -0.055851853 5 6 -0.040340754 -0.010466784 0.011221806 6 6 -0.011114072 0.032802999 0.001175154 7 1 0.010030386 -0.011483527 -0.013898200 8 1 0.002625090 0.004480366 -0.000676733 9 1 -0.002387399 0.004774866 -0.000283934 10 6 -0.147871719 -0.000362682 -0.009360498 11 6 -0.033135094 -0.050210779 0.024380874 12 1 0.002455974 -0.004596495 -0.000809133 13 1 0.005262577 0.000015957 -0.000771109 14 1 0.003028977 0.002782571 -0.002383504 15 1 0.001898065 0.005216379 0.002019188 16 1 -0.012961424 -0.003065081 -0.002112289 ------------------------------------------------------------------- Cartesian Forces: Max 0.157113353 RMS 0.038040996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.153136801 RMS 0.020938585 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00245 0.00720 0.00911 0.01072 0.01422 Eigenvalues --- 0.01772 0.02131 0.02305 0.02513 0.02898 Eigenvalues --- 0.03030 0.03323 0.04653 0.05874 0.08209 Eigenvalues --- 0.08506 0.10320 0.10787 0.10937 0.11015 Eigenvalues --- 0.11531 0.12163 0.13414 0.15136 0.15323 Eigenvalues --- 0.17288 0.20346 0.25610 0.25742 0.25904 Eigenvalues --- 0.27013 0.27109 0.27495 0.27589 0.28111 Eigenvalues --- 0.39750 0.41300 0.47234 0.50195 0.58271 Eigenvalues --- 0.58487 0.69699 RFO step: Lambda=-1.33115325D-01 EMin= 2.44696131D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03609490 RMS(Int)= 0.00884745 Iteration 2 RMS(Cart)= 0.01405586 RMS(Int)= 0.00014978 Iteration 3 RMS(Cart)= 0.00001706 RMS(Int)= 0.00014949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.00962 0.00000 -0.01784 -0.01787 2.57635 R2 2.67590 0.02596 0.00000 0.02477 0.02472 2.70062 R3 2.07869 -0.00519 0.00000 -0.00539 -0.00539 2.07330 R4 2.68721 0.00882 0.00000 0.03080 0.03082 2.71803 R5 2.07933 -0.00532 0.00000 -0.00539 -0.00539 2.07393 R6 2.68127 0.02807 0.00000 0.04087 0.04092 2.72219 R7 3.06788 -0.15314 0.00000 -0.27386 -0.27386 2.79401 R8 2.68666 0.03083 0.00000 0.02922 0.02925 2.71591 R9 2.68735 -0.05525 0.00000 -0.05437 -0.05437 2.63297 R10 2.59524 -0.01252 0.00000 -0.01758 -0.01760 2.57763 R11 2.07909 -0.00521 0.00000 -0.00519 -0.00519 2.07390 R12 2.07861 -0.00526 0.00000 -0.00548 -0.00548 2.07313 R13 2.02201 -0.00264 0.00000 0.00747 0.00747 2.02948 R14 2.02201 -0.01008 0.00000 0.00054 0.00054 2.02255 R15 2.02201 0.00094 0.00000 0.00446 0.00446 2.02647 R16 2.02201 0.00112 0.00000 0.00473 0.00473 2.02674 A1 2.10096 0.00330 0.00000 0.00252 0.00246 2.10342 A2 2.10570 -0.00162 0.00000 0.00308 0.00311 2.10881 A3 2.07652 -0.00167 0.00000 -0.00560 -0.00557 2.07096 A4 2.10330 -0.00065 0.00000 0.00827 0.00826 2.11156 A5 2.10981 0.00074 0.00000 0.00041 0.00041 2.11022 A6 2.07008 -0.00009 0.00000 -0.00868 -0.00868 2.06140 A7 2.07862 0.00454 0.00000 -0.01137 -0.01133 2.06729 A8 2.11337 -0.01259 0.00000 -0.01138 -0.01148 2.10189 A9 2.06840 0.00895 0.00000 0.02556 0.02554 2.09393 A10 2.08061 -0.01196 0.00000 -0.01034 -0.01035 2.07026 A11 2.07798 0.01180 0.00000 0.01550 0.01545 2.09344 A12 2.08004 0.00203 0.00000 0.00047 0.00033 2.08038 A13 2.10235 0.00128 0.00000 0.00795 0.00795 2.11030 A14 2.07073 -0.00048 0.00000 -0.00772 -0.00773 2.06300 A15 2.11010 -0.00080 0.00000 -0.00022 -0.00023 2.10987 A16 2.10053 0.00350 0.00000 0.00297 0.00291 2.10344 A17 2.07699 -0.00187 0.00000 -0.00555 -0.00551 2.07148 A18 2.10566 -0.00164 0.00000 0.00257 0.00261 2.10827 A19 1.89526 0.01894 0.00000 0.06323 0.06258 1.95785 A20 2.21696 -0.01561 0.00000 -0.01663 -0.01726 2.19969 A21 2.09440 0.00270 0.00000 -0.02286 -0.02355 2.07085 A22 2.09440 0.00290 0.00000 0.00925 0.00925 2.10364 A23 2.09440 0.00340 0.00000 0.01035 0.01035 2.10474 A24 2.09440 -0.00630 0.00000 -0.01961 -0.01961 2.07478 D1 -0.00019 -0.00041 0.00000 -0.00084 -0.00084 -0.00103 D2 -3.14154 0.00019 0.00000 0.00027 0.00021 -3.14134 D3 3.14151 -0.00030 0.00000 -0.00079 -0.00074 3.14076 D4 0.00016 0.00030 0.00000 0.00032 0.00030 0.00046 D5 -0.00005 0.00090 0.00000 0.00326 0.00333 0.00328 D6 -3.14148 0.00056 0.00000 0.00169 0.00173 -3.13975 D7 3.14144 0.00079 0.00000 0.00321 0.00324 -3.13851 D8 0.00001 0.00045 0.00000 0.00164 0.00164 0.00164 D9 0.00030 -0.00225 0.00000 -0.00875 -0.00877 -0.00847 D10 2.91067 0.00342 0.00000 0.00869 0.00849 2.91916 D11 -3.14153 -0.00284 0.00000 -0.00983 -0.00979 3.13187 D12 -0.23116 0.00283 0.00000 0.00761 0.00747 -0.22369 D13 -0.00017 0.00439 0.00000 0.01580 0.01570 0.01553 D14 -2.82315 -0.00247 0.00000 -0.00380 -0.00386 -2.82701 D15 -2.91652 0.00172 0.00000 0.00358 0.00342 -2.91310 D16 0.54368 -0.00514 0.00000 -0.01602 -0.01614 0.52754 D17 -0.78935 0.01497 0.00000 0.06356 0.06363 -0.72572 D18 2.76903 -0.00279 0.00000 0.00448 0.00434 2.77337 D19 2.12233 0.02006 0.00000 0.07617 0.07631 2.19864 D20 -0.60247 0.00231 0.00000 0.01709 0.01702 -0.58545 D21 -0.00007 -0.00396 0.00000 -0.01362 -0.01364 -0.01371 D22 -3.14138 -0.00304 0.00000 -0.00944 -0.00940 3.13241 D23 2.82253 0.00470 0.00000 0.00876 0.00858 2.83111 D24 -0.31878 0.00562 0.00000 0.01294 0.01282 -0.30596 D25 3.14156 0.00126 0.00000 0.00764 0.00771 -3.13391 D26 -0.00003 -0.00071 0.00000 0.00060 0.00066 0.00063 D27 0.31848 -0.00302 0.00000 -0.00995 -0.01002 0.30846 D28 -2.82312 -0.00499 0.00000 -0.01700 -0.01707 -2.84018 D29 0.00018 0.00132 0.00000 0.00408 0.00411 0.00429 D30 -3.14158 0.00166 0.00000 0.00568 0.00574 -3.13584 D31 3.14149 0.00037 0.00000 -0.00020 -0.00025 3.14124 D32 -0.00027 0.00071 0.00000 0.00140 0.00138 0.00111 Item Value Threshold Converged? Maximum Force 0.153137 0.000450 NO RMS Force 0.020939 0.000300 NO Maximum Displacement 0.189852 0.001800 NO RMS Displacement 0.045457 0.001200 NO Predicted change in Energy=-4.968635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.526401 -1.146980 0.011585 2 6 0 -2.163092 -1.146201 0.021630 3 6 0 -1.423324 0.087290 0.019126 4 6 0 -2.156463 1.327059 -0.005007 5 6 0 -3.592802 1.277478 -0.005900 6 6 0 -4.252730 0.083733 -0.000442 7 1 0 0.278494 -0.566479 1.121186 8 1 0 -4.088097 -2.089436 0.012744 9 1 0 -1.598895 -2.087507 0.030651 10 6 0 0.026095 0.091802 0.311039 11 6 0 -1.516850 2.506073 -0.382011 12 1 0 -4.144481 2.226150 -0.015470 13 1 0 -5.349189 0.048078 -0.006558 14 1 0 -2.051767 3.435381 -0.396531 15 1 0 -0.480030 2.500930 -0.656318 16 1 0 0.721168 0.858102 0.036873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363346 0.000000 3 C 2.438526 1.438320 0.000000 4 C 2.828051 2.473413 1.440522 0.000000 5 C 2.425430 2.814081 2.474634 1.437196 0.000000 6 C 1.429109 2.424833 2.829477 2.437257 1.364025 7 H 4.005673 2.739789 2.130289 3.283719 4.433671 8 H 1.097145 2.143691 3.440812 3.924788 3.403201 9 H 2.144816 1.097478 2.181903 3.459973 3.911538 10 C 3.774185 2.531590 1.478529 2.527707 3.821347 11 C 4.187841 3.730907 2.453604 1.393310 2.441410 12 H 3.429396 3.911525 3.461303 2.181901 1.097460 13 H 2.179690 3.402691 3.926145 3.439374 2.143903 14 H 4.831059 4.601972 3.431825 2.146921 2.680284 15 H 4.799345 4.073558 2.678001 2.147697 3.407231 16 H 4.697109 3.512324 2.278884 2.915893 4.334518 6 7 8 9 10 6 C 0.000000 7 H 4.713048 0.000000 8 H 2.179436 4.755539 0.000000 9 H 3.429008 2.650921 2.489267 0.000000 10 C 4.290155 1.073954 4.666192 2.732873 0.000000 11 C 3.674013 3.863087 5.280706 4.612809 2.947830 12 H 2.145203 5.352893 4.316047 5.008969 4.696355 13 H 1.097055 5.772374 2.481873 4.315880 5.384835 14 H 4.029227 4.873239 5.902351 5.557865 3.999710 15 H 4.528386 3.625449 5.876840 4.772582 2.644965 16 H 5.033955 1.844214 5.640708 3.749579 1.070285 11 12 13 14 15 11 C 0.000000 12 H 2.667800 0.000000 13 H 4.568318 2.489056 0.000000 14 H 1.072362 2.446813 4.743299 0.000000 15 H 1.072504 3.730199 5.490662 1.846901 0.000000 16 H 2.810693 5.054585 6.124317 3.810429 2.149948 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821769 -0.782672 -0.091711 2 6 0 -0.619409 -1.422480 -0.152429 3 6 0 0.614775 -0.689696 -0.059796 4 6 0 0.553355 0.741854 0.088511 5 6 0 -0.736470 1.372106 0.156824 6 6 0 -1.881523 0.636308 0.067281 7 1 0 1.800994 -2.191978 0.875173 8 1 0 -2.761640 -1.344125 -0.163420 9 1 0 -0.566064 -2.511825 -0.274660 10 6 0 1.893318 -1.400422 0.155248 11 6 0 1.675528 1.518849 -0.191345 12 1 0 -0.775299 2.462091 0.278656 13 1 0 -2.865072 1.119994 0.114272 14 1 0 1.642368 2.584623 -0.077393 15 1 0 2.588740 1.061061 -0.518050 16 1 0 2.869142 -1.022917 -0.070068 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2653302 2.3070087 1.3727181 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5531169168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.000059 0.001391 0.022147 Ang= -2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134100500019 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014766673 -0.018330468 0.000030629 2 6 -0.010079532 -0.014191176 0.005910658 3 6 0.111699326 -0.003514391 0.034125329 4 6 0.033622381 0.054044666 -0.052136598 5 6 -0.028841605 -0.008209479 0.011271865 6 6 -0.008535052 0.023830883 0.000669650 7 1 0.012847923 -0.012573926 -0.013991951 8 1 0.001458729 0.003547819 -0.000773241 9 1 -0.001323634 0.003682004 -0.000429873 10 6 -0.106226581 0.003306583 -0.002980808 11 6 -0.023644103 -0.036158575 0.018808089 12 1 0.002231542 -0.003076903 -0.000618940 13 1 0.003872342 -0.000468646 -0.000703281 14 1 0.003006656 0.003055355 -0.002206693 15 1 0.001897181 0.005269096 0.001896840 16 1 -0.006752248 -0.000212842 0.001128325 ------------------------------------------------------------------- Cartesian Forces: Max 0.111699326 RMS 0.027835891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101316630 RMS 0.014521859 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.73D-02 DEPred=-4.97D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5771D-01 Trust test= 9.53D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00763 0.00911 0.01075 0.01422 Eigenvalues --- 0.01772 0.02133 0.02304 0.02515 0.02898 Eigenvalues --- 0.03037 0.03356 0.04665 0.06974 0.08247 Eigenvalues --- 0.08993 0.10326 0.10786 0.10937 0.11018 Eigenvalues --- 0.11533 0.13069 0.13892 0.15170 0.15296 Eigenvalues --- 0.20075 0.21747 0.25586 0.25747 0.25865 Eigenvalues --- 0.26989 0.27075 0.27496 0.27629 0.28725 Eigenvalues --- 0.38567 0.41205 0.47508 0.50215 0.58270 Eigenvalues --- 0.58645 0.69772 RFO step: Lambda=-5.82002121D-03 EMin= 2.49349034D-03 Quartic linear search produced a step of 1.02575. Iteration 1 RMS(Cart)= 0.06554359 RMS(Int)= 0.02805180 Iteration 2 RMS(Cart)= 0.03274680 RMS(Int)= 0.00236315 Iteration 3 RMS(Cart)= 0.00203716 RMS(Int)= 0.00116811 Iteration 4 RMS(Cart)= 0.00000484 RMS(Int)= 0.00116810 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57635 -0.00705 -0.01833 -0.00932 -0.02783 2.54852 R2 2.70062 0.01823 0.02536 0.01566 0.04074 2.74136 R3 2.07330 -0.00380 -0.00552 -0.00463 -0.01015 2.06315 R4 2.71803 0.01042 0.03161 0.01789 0.04959 2.76762 R5 2.07393 -0.00384 -0.00553 -0.00430 -0.00983 2.06410 R6 2.72219 0.02344 0.04197 0.02282 0.06511 2.78730 R7 2.79401 -0.10132 -0.28091 -0.00658 -0.28750 2.50651 R8 2.71591 0.02221 0.03000 0.01830 0.04846 2.76436 R9 2.63297 -0.03716 -0.05577 -0.02987 -0.08565 2.54733 R10 2.57763 -0.00883 -0.01806 -0.00946 -0.02763 2.55000 R11 2.07390 -0.00378 -0.00533 -0.00414 -0.00946 2.06443 R12 2.07313 -0.00385 -0.00562 -0.00449 -0.01011 2.06302 R13 2.02948 0.00017 0.00766 0.00265 0.01032 2.03980 R14 2.02255 -0.00483 0.00055 0.00421 0.00476 2.02731 R15 2.02647 0.00118 0.00458 0.00418 0.00876 2.03523 R16 2.02674 0.00132 0.00485 0.00415 0.00901 2.03574 A1 2.10342 0.00233 0.00252 0.00123 0.00329 2.10672 A2 2.10881 -0.00057 0.00319 0.00612 0.00954 2.11835 A3 2.07096 -0.00176 -0.00571 -0.00735 -0.01284 2.05812 A4 2.11156 0.00078 0.00848 0.00357 0.01196 2.12352 A5 2.11022 0.00040 0.00042 0.00416 0.00462 2.11484 A6 2.06140 -0.00117 -0.00890 -0.00772 -0.01658 2.04483 A7 2.06729 0.00067 -0.01162 -0.00428 -0.01632 2.05097 A8 2.10189 -0.00811 -0.01177 0.00681 -0.00631 2.09558 A9 2.09393 0.00830 0.02620 0.00903 0.03432 2.12826 A10 2.07026 -0.00828 -0.01062 -0.00781 -0.01945 2.05082 A11 2.09344 0.00881 0.01585 0.01712 0.03156 2.12499 A12 2.08038 0.00121 0.00034 0.01058 0.00897 2.08935 A13 2.11030 0.00192 0.00815 0.00507 0.01324 2.12354 A14 2.06300 -0.00136 -0.00793 -0.00930 -0.01727 2.04574 A15 2.10987 -0.00056 -0.00023 0.00421 0.00392 2.11380 A16 2.10344 0.00253 0.00298 0.00150 0.00411 2.10755 A17 2.07148 -0.00187 -0.00566 -0.00776 -0.01323 2.05825 A18 2.10827 -0.00065 0.00267 0.00625 0.00911 2.11738 A19 1.95785 0.01908 0.06419 0.05573 0.11514 2.07298 A20 2.19969 -0.01110 -0.01771 -0.00962 -0.03211 2.16758 A21 2.07085 -0.00237 -0.02416 -0.01556 -0.04459 2.02626 A22 2.10364 0.00296 0.00949 0.01569 0.02516 2.12880 A23 2.10474 0.00339 0.01061 0.01691 0.02750 2.13224 A24 2.07478 -0.00636 -0.02012 -0.03261 -0.05274 2.02204 D1 -0.00103 -0.00034 -0.00086 0.00363 0.00283 0.00180 D2 -3.14134 0.00009 0.00021 0.00025 -0.00009 -3.14142 D3 3.14076 -0.00021 -0.00076 0.00487 0.00453 -3.13789 D4 0.00046 0.00022 0.00031 0.00149 0.00161 0.00207 D5 0.00328 0.00104 0.00341 0.01305 0.01704 0.02031 D6 -3.13975 0.00061 0.00178 0.01179 0.01389 -3.12586 D7 -3.13851 0.00091 0.00332 0.01183 0.01539 -3.12312 D8 0.00164 0.00048 0.00168 0.01057 0.01225 0.01390 D9 -0.00847 -0.00258 -0.00900 -0.03984 -0.04896 -0.05743 D10 2.91916 0.00299 0.00871 0.02204 0.02897 2.94813 D11 3.13187 -0.00300 -0.01004 -0.03655 -0.04614 3.08573 D12 -0.22369 0.00258 0.00767 0.02533 0.03179 -0.19189 D13 0.01553 0.00468 0.01610 0.05890 0.07400 0.08953 D14 -2.82701 -0.00198 -0.00396 -0.01689 -0.02147 -2.84848 D15 -2.91310 0.00119 0.00351 -0.00242 -0.00022 -2.91332 D16 0.52754 -0.00546 -0.01656 -0.07821 -0.09568 0.43186 D17 -0.72572 0.01700 0.06527 0.24965 0.31490 -0.41083 D18 2.77337 -0.00101 0.00445 0.15503 0.15868 2.93205 D19 2.19864 0.02169 0.07827 0.31084 0.38991 2.58855 D20 -0.58545 0.00368 0.01746 0.21622 0.23370 -0.35175 D21 -0.01371 -0.00414 -0.01399 -0.04409 -0.05810 -0.07181 D22 3.13241 -0.00300 -0.00964 -0.03747 -0.04662 3.08579 D23 2.83111 0.00381 0.00880 0.03229 0.03942 2.87053 D24 -0.30596 0.00495 0.01315 0.03892 0.05090 -0.25506 D25 -3.13391 0.00181 0.00791 0.00467 0.01334 -3.12057 D26 0.00063 -0.00020 0.00068 0.00271 0.00415 0.00478 D27 0.30846 -0.00328 -0.01028 -0.06843 -0.07947 0.22899 D28 -2.84018 -0.00529 -0.01751 -0.07039 -0.08866 -2.92884 D29 0.00429 0.00133 0.00421 0.00792 0.01233 0.01662 D30 -3.13584 0.00177 0.00589 0.00922 0.01560 -3.12024 D31 3.14124 0.00015 -0.00026 0.00108 0.00035 3.14158 D32 0.00111 0.00059 0.00142 0.00238 0.00362 0.00472 Item Value Threshold Converged? Maximum Force 0.101317 0.000450 NO RMS Force 0.014522 0.000300 NO Maximum Displacement 0.445726 0.001800 NO RMS Displacement 0.093073 0.001200 NO Predicted change in Energy=-4.836610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.496231 -1.149037 0.037025 2 6 0 -2.148011 -1.149562 0.069712 3 6 0 -1.378374 0.096469 0.068727 4 6 0 -2.129206 1.360978 -0.044527 5 6 0 -3.589895 1.282794 -0.031518 6 6 0 -4.235753 0.098342 -0.002806 7 1 0 0.328921 -0.752689 0.885318 8 1 0 -4.065243 -2.080795 0.041373 9 1 0 -1.583574 -2.084216 0.099649 10 6 0 -0.076479 0.073636 0.321427 11 6 0 -1.525024 2.516617 -0.385893 12 1 0 -4.140923 2.225617 -0.061578 13 1 0 -5.326164 0.046212 -0.013134 14 1 0 -2.066214 3.445478 -0.451096 15 1 0 -0.469878 2.571943 -0.595927 16 1 0 0.583686 0.903686 0.159845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348616 0.000000 3 C 2.457155 1.464560 0.000000 4 C 2.859298 2.513208 1.474977 0.000000 5 C 2.434600 2.829424 2.511621 1.462838 0.000000 6 C 1.450667 2.433350 2.858275 2.456325 1.349401 7 H 3.938081 2.637786 2.074307 3.372623 4.510089 8 H 1.091772 2.131613 3.458394 3.949863 3.397794 9 H 2.129962 1.092274 2.190537 3.491112 3.921644 10 C 3.642873 2.418847 1.326390 2.450482 3.732390 11 C 4.183484 3.746540 2.466840 1.347987 2.431377 12 H 3.437098 3.921833 3.490262 2.189726 1.092452 13 H 2.186273 3.396674 3.948958 3.456897 2.131690 14 H 4.836608 4.625184 3.458207 2.124713 2.678591 15 H 4.837886 4.136280 2.719394 2.126935 3.422714 16 H 4.568860 3.418497 2.123578 2.758744 4.195132 6 7 8 9 10 6 C 0.000000 7 H 4.727501 0.000000 8 H 2.186245 4.667417 0.000000 9 H 3.436293 2.459244 2.482355 0.000000 10 C 4.171966 1.079414 4.542053 2.641373 0.000000 11 C 3.652788 3.967550 5.269864 4.626753 2.926900 12 H 2.130199 5.454029 4.308308 5.014050 4.614914 13 H 1.091705 5.781475 2.473268 4.307949 5.260407 14 H 4.013874 5.014706 5.897316 5.577973 3.990634 15 H 4.544482 3.726305 5.914455 4.837765 2.690324 16 H 4.888970 1.826142 5.525731 3.691639 1.072804 11 12 13 14 15 11 C 0.000000 12 H 2.651941 0.000000 13 H 4.548683 2.481320 0.000000 14 H 1.076996 2.438074 4.730126 0.000000 15 H 1.077269 3.725862 5.504769 1.825467 0.000000 16 H 2.710357 4.911056 5.974238 3.722355 2.112883 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842036 -0.701488 -0.089439 2 6 0 -0.690762 -1.402512 -0.133022 3 6 0 0.613902 -0.745746 -0.026029 4 6 0 0.630628 0.726765 0.057559 5 6 0 -0.658308 1.413209 0.143202 6 6 0 -1.825646 0.740928 0.064194 7 1 0 1.619531 -2.454358 0.583973 8 1 0 -2.812132 -1.196446 -0.166234 9 1 0 -0.694228 -2.488646 -0.248628 10 6 0 1.710692 -1.470980 0.148322 11 6 0 1.752108 1.437775 -0.174426 12 1 0 -0.639141 2.499345 0.258923 13 1 0 -2.784304 1.261300 0.109024 14 1 0 1.772961 2.511694 -0.095781 15 1 0 2.685613 0.967625 -0.435263 16 1 0 2.708235 -1.088224 0.051815 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2397513 2.3837999 1.3883711 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3348191058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.001028 0.001201 0.027853 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.981373673593E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0040 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 0.001819132 -0.006160149 0.000253072 2 6 -0.006520788 -0.006269349 0.003251563 3 6 -0.021132785 -0.000379520 0.005675383 4 6 0.001961835 0.007917641 -0.029355280 5 6 -0.008394719 -0.000956345 0.007704230 6 6 -0.004137924 0.005293263 0.000149367 7 1 0.011191769 -0.005829981 -0.010745762 8 1 -0.000123512 0.001505106 -0.000552895 9 1 0.000080018 0.001353727 -0.000377957 10 6 0.019420205 -0.000259784 0.015877307 11 6 -0.003161468 -0.002933930 0.006110785 12 1 0.001223537 -0.000628199 -0.000214139 13 1 0.001294857 -0.000807569 -0.000249093 14 1 0.001956035 0.002276506 -0.001853864 15 1 0.001276771 0.003685702 0.001294089 16 1 0.003247037 0.002192881 0.003033194 ------------------------------------------------------------------- Cartesian Forces: Max 0.029355280 RMS 0.007554781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034856340 RMS 0.005595924 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.60D-02 DEPred=-4.84D-02 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-01 DXNew= 8.4853D-01 2.1332D+00 Trust test= 7.44D-01 RLast= 7.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00906 0.00914 0.01093 0.01413 Eigenvalues --- 0.01767 0.02124 0.02297 0.02500 0.02895 Eigenvalues --- 0.03040 0.03313 0.04664 0.07169 0.08225 Eigenvalues --- 0.09457 0.10319 0.10781 0.10937 0.11016 Eigenvalues --- 0.11532 0.13157 0.13991 0.15189 0.15275 Eigenvalues --- 0.20078 0.25398 0.25621 0.25811 0.26857 Eigenvalues --- 0.26861 0.27093 0.27499 0.27747 0.35758 Eigenvalues --- 0.40677 0.42878 0.49334 0.52089 0.58257 Eigenvalues --- 0.60885 0.70975 RFO step: Lambda=-1.51303998D-02 EMin= 2.59886937D-03 Quartic linear search produced a step of 0.08275. Iteration 1 RMS(Cart)= 0.05905885 RMS(Int)= 0.02378254 Iteration 2 RMS(Cart)= 0.02610925 RMS(Int)= 0.00189337 Iteration 3 RMS(Cart)= 0.00160290 RMS(Int)= 0.00098431 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00098430 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54852 0.00067 -0.00230 -0.00595 -0.00842 2.54010 R2 2.74136 0.00460 0.00337 0.01336 0.01652 2.75789 R3 2.06315 -0.00122 -0.00084 -0.00501 -0.00585 2.05730 R4 2.76762 0.00852 0.00410 0.01423 0.01837 2.78599 R5 2.06410 -0.00113 -0.00081 -0.00403 -0.00484 2.05926 R6 2.78730 0.01260 0.00539 0.01545 0.02107 2.80838 R7 2.50651 0.03486 -0.02379 0.08711 0.06332 2.56983 R8 2.76436 0.00777 0.00401 0.01625 0.02039 2.78476 R9 2.54733 0.00122 -0.00709 -0.01391 -0.02100 2.52632 R10 2.55000 -0.00024 -0.00229 -0.00673 -0.00908 2.54092 R11 2.06443 -0.00115 -0.00078 -0.00396 -0.00474 2.05969 R12 2.06302 -0.00125 -0.00084 -0.00473 -0.00556 2.05746 R13 2.03980 0.00305 0.00085 -0.00043 0.00043 2.04022 R14 2.02731 0.00324 0.00039 0.00818 0.00857 2.03588 R15 2.03523 0.00109 0.00072 0.00442 0.00515 2.04038 R16 2.03574 0.00119 0.00075 0.00446 0.00520 2.04095 A1 2.10672 0.00068 0.00027 -0.00105 -0.00114 2.10558 A2 2.11835 0.00059 0.00079 0.01047 0.01144 2.12979 A3 2.05812 -0.00128 -0.00106 -0.00942 -0.01031 2.04781 A4 2.12352 0.00178 0.00099 0.00442 0.00530 2.12882 A5 2.11484 -0.00010 0.00038 0.00676 0.00719 2.12203 A6 2.04483 -0.00168 -0.00137 -0.01119 -0.01251 2.03232 A7 2.05097 -0.00310 -0.00135 -0.00476 -0.00670 2.04427 A8 2.09558 -0.00030 -0.00052 0.00564 0.00394 2.09952 A9 2.12826 0.00378 0.00284 0.00781 0.00954 2.13779 A10 2.05082 -0.00205 -0.00161 -0.00880 -0.01187 2.03894 A11 2.12499 0.00279 0.00261 0.01649 0.01706 2.14205 A12 2.08935 0.00007 0.00074 0.01043 0.00902 2.09837 A13 2.12354 0.00174 0.00110 0.00551 0.00667 2.13021 A14 2.04574 -0.00165 -0.00143 -0.01295 -0.01443 2.03131 A15 2.11380 -0.00011 0.00032 0.00729 0.00755 2.12134 A16 2.10755 0.00069 0.00034 -0.00061 -0.00052 2.10703 A17 2.05825 -0.00123 -0.00109 -0.00991 -0.01088 2.04736 A18 2.11738 0.00054 0.00075 0.01052 0.01140 2.12878 A19 2.07298 0.01086 0.00953 0.06498 0.07039 2.14337 A20 2.16758 -0.00207 -0.00266 -0.01218 -0.01896 2.14863 A21 2.02626 -0.00687 -0.00369 -0.02784 -0.03566 1.99060 A22 2.12880 0.00212 0.00208 0.02178 0.02386 2.15267 A23 2.13224 0.00227 0.00228 0.02162 0.02390 2.15614 A24 2.02204 -0.00440 -0.00436 -0.04345 -0.04782 1.97422 D1 0.00180 -0.00007 0.00023 0.00015 0.00042 0.00222 D2 -3.14142 -0.00012 -0.00001 -0.00304 -0.00327 3.13849 D3 -3.13789 0.00011 0.00037 0.00234 0.00289 -3.13500 D4 0.00207 0.00006 0.00013 -0.00085 -0.00080 0.00128 D5 0.02031 0.00091 0.00141 0.01799 0.01961 0.03992 D6 -3.12586 0.00056 0.00115 0.01648 0.01773 -3.10813 D7 -3.12312 0.00074 0.00127 0.01590 0.01727 -3.10585 D8 0.01390 0.00039 0.00101 0.01438 0.01539 0.02929 D9 -0.05743 -0.00208 -0.00405 -0.04584 -0.04999 -0.10743 D10 2.94813 0.00128 0.00240 0.02494 0.02671 2.97484 D11 3.08573 -0.00203 -0.00382 -0.04278 -0.04650 3.03923 D12 -0.19189 0.00132 0.00263 0.02800 0.03020 -0.16170 D13 0.08953 0.00332 0.00612 0.07180 0.07731 0.16684 D14 -2.84848 -0.00117 -0.00178 -0.03040 -0.03246 -2.88094 D15 -2.91332 0.00025 -0.00002 -0.00018 -0.00070 -2.91402 D16 0.43186 -0.00424 -0.00792 -0.10239 -0.11047 0.32138 D17 -0.41083 0.01144 0.02606 0.27572 0.30163 -0.10920 D18 2.93205 0.00046 0.01313 0.12650 0.13936 3.07142 D19 2.58855 0.01437 0.03226 0.34871 0.38124 2.96979 D20 -0.35175 0.00339 0.01934 0.19949 0.21897 -0.13278 D21 -0.07181 -0.00293 -0.00481 -0.05771 -0.06237 -0.13418 D22 3.08579 -0.00208 -0.00386 -0.04786 -0.05143 3.03436 D23 2.87053 0.00180 0.00326 0.04313 0.04556 2.91608 D24 -0.25506 0.00265 0.00421 0.05297 0.05651 -0.19855 D25 -3.12057 0.00130 0.00110 0.00765 0.00933 -3.11125 D26 0.00478 0.00033 0.00034 0.00373 0.00465 0.00943 D27 0.22899 -0.00306 -0.00658 -0.09460 -0.10175 0.12724 D28 -2.92884 -0.00403 -0.00734 -0.09851 -0.10642 -3.03526 D29 0.01662 0.00078 0.00102 0.01259 0.01368 0.03029 D30 -3.12024 0.00115 0.00129 0.01422 0.01571 -3.10454 D31 3.14158 -0.00011 0.00003 0.00219 0.00197 -3.13963 D32 0.00472 0.00026 0.00030 0.00381 0.00400 0.00872 Item Value Threshold Converged? Maximum Force 0.034856 0.000450 NO RMS Force 0.005596 0.000300 NO Maximum Displacement 0.438543 0.001800 NO RMS Displacement 0.080032 0.001200 NO Predicted change in Energy=-1.175823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.513098 -1.153205 0.052116 2 6 0 -2.169963 -1.154627 0.104635 3 6 0 -1.387562 0.094908 0.108953 4 6 0 -2.135771 1.363614 -0.088901 5 6 0 -3.606648 1.280486 -0.054267 6 6 0 -4.253859 0.102890 -0.006017 7 1 0 0.470154 -0.831651 0.653251 8 1 0 -4.091985 -2.075213 0.054961 9 1 0 -1.601608 -2.083212 0.151303 10 6 0 -0.050762 0.066367 0.356886 11 6 0 -1.533890 2.517705 -0.393932 12 1 0 -4.146380 2.226483 -0.096143 13 1 0 -5.340866 0.041737 -0.014670 14 1 0 -2.064650 3.450378 -0.513150 15 1 0 -0.466817 2.616997 -0.527895 16 1 0 0.575341 0.941815 0.309468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344162 0.000000 3 C 2.465547 1.474282 0.000000 4 C 2.872507 2.525899 1.486129 0.000000 5 C 2.437810 2.831799 2.521225 1.473631 0.000000 6 C 1.459411 2.436435 2.868613 2.466291 1.344598 7 H 4.041170 2.715790 2.146131 3.487238 4.645645 8 H 1.088677 2.131693 3.467888 3.958914 3.392373 9 H 2.128037 1.089714 2.189022 3.496232 3.921340 10 C 3.683478 2.458753 1.359896 2.495764 3.779874 11 C 4.194259 3.760210 2.478760 1.336874 2.437706 12 H 3.441703 3.921535 3.492385 2.187954 1.089943 13 H 2.184739 3.391187 3.955595 3.467781 2.131568 14 H 4.859065 4.647453 3.479172 2.130641 2.701253 15 H 4.881666 4.186401 2.759398 2.132860 3.445160 16 H 4.601160 3.460306 2.147194 2.772497 4.211417 6 7 8 9 10 6 C 0.000000 7 H 4.860484 0.000000 8 H 2.184960 4.766290 0.000000 9 H 3.440672 2.471954 2.492253 0.000000 10 C 4.218893 1.079640 4.583558 2.658585 0.000000 11 C 3.657874 4.041160 5.276387 4.633606 2.961833 12 H 2.128220 5.588038 4.304692 5.011044 4.652464 13 H 1.088760 5.914126 2.458867 4.304069 5.303193 14 H 4.031811 5.110919 5.913121 5.592542 4.032894 15 H 4.575455 3.763800 5.958054 4.882727 2.731603 16 H 4.911670 1.809539 5.563377 3.730270 1.077341 11 12 13 14 15 11 C 0.000000 12 H 2.645486 0.000000 13 H 4.557118 2.491294 0.000000 14 H 1.079721 2.450596 4.754042 0.000000 15 H 1.080024 3.725332 5.536400 1.802169 0.000000 16 H 2.725263 4.910147 5.993056 3.733516 2.143247 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835566 -0.743066 -0.085871 2 6 0 -0.673035 -1.416953 -0.120048 3 6 0 0.628498 -0.734827 -0.000784 4 6 0 0.615501 0.751114 0.018964 5 6 0 -0.700839 1.403077 0.136354 6 6 0 -1.849886 0.707932 0.069942 7 1 0 1.769952 -2.527776 0.296364 8 1 0 -2.797366 -1.246501 -0.167808 9 1 0 -0.644520 -2.500431 -0.232910 10 6 0 1.769933 -1.457410 0.155160 11 6 0 1.716260 1.486161 -0.168828 12 1 0 -0.695914 2.486594 0.254426 13 1 0 -2.822184 1.195001 0.122856 14 1 0 1.723130 2.565147 -0.129596 15 1 0 2.691833 1.062502 -0.356500 16 1 0 2.749878 -1.010701 0.183835 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1989184 2.3558883 1.3685424 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6605066691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000943 -0.000516 -0.011432 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.887950491706E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0036 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 -0.003380856 0.000222498 0.000025406 2 6 0.004495759 0.001468043 0.001202965 3 6 0.017925905 -0.001785704 0.007968955 4 6 -0.002671723 -0.008999607 -0.007802227 5 6 0.000397582 0.002532260 0.002088246 6 6 -0.001324408 -0.002428961 0.000076013 7 1 0.000587209 0.000231026 -0.003999614 8 1 -0.000183904 0.000015477 -0.000229680 9 1 0.000340137 0.000077014 -0.000022650 10 6 -0.020873173 -0.000116567 -0.002183284 11 6 0.003984387 0.007655651 0.001320955 12 1 0.000066949 0.000181544 0.000072409 13 1 -0.000053130 -0.000149570 0.000324908 14 1 0.000138194 0.000189202 -0.001321956 15 1 0.000309676 0.000635702 0.000614728 16 1 0.000241396 0.000271991 0.001864825 ------------------------------------------------------------------- Cartesian Forces: Max 0.020873173 RMS 0.004853454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020499495 RMS 0.002829494 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.34D-03 DEPred=-1.18D-02 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 1.4270D+00 1.8555D+00 Trust test= 7.95D-01 RLast= 6.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00910 0.01008 0.01191 0.01417 Eigenvalues --- 0.01762 0.02127 0.02291 0.02499 0.02891 Eigenvalues --- 0.03050 0.03282 0.04677 0.07195 0.08233 Eigenvalues --- 0.09142 0.10331 0.10781 0.10936 0.11012 Eigenvalues --- 0.11528 0.13018 0.14030 0.15192 0.15238 Eigenvalues --- 0.19693 0.25488 0.25619 0.25791 0.26833 Eigenvalues --- 0.26961 0.27089 0.27498 0.27758 0.36131 Eigenvalues --- 0.40937 0.44347 0.49502 0.56675 0.58222 Eigenvalues --- 0.63595 0.69856 RFO step: Lambda=-3.90186661D-03 EMin= 2.62841055D-03 Quartic linear search produced a step of 0.17683. Iteration 1 RMS(Cart)= 0.05593480 RMS(Int)= 0.00587726 Iteration 2 RMS(Cart)= 0.00637368 RMS(Int)= 0.00025289 Iteration 3 RMS(Cart)= 0.00007675 RMS(Int)= 0.00024158 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54010 0.00353 -0.00149 0.00778 0.00623 2.54633 R2 2.75789 -0.00023 0.00292 -0.00772 -0.00486 2.75303 R3 2.05730 0.00008 -0.00103 0.00296 0.00193 2.05923 R4 2.78599 -0.00200 0.00325 -0.00044 0.00280 2.78879 R5 2.05926 0.00011 -0.00086 0.00267 0.00181 2.06107 R6 2.80838 0.00009 0.00373 -0.00310 0.00068 2.80906 R7 2.56983 -0.02050 0.01120 -0.06839 -0.05719 2.51264 R8 2.78476 0.00098 0.00361 -0.01204 -0.00836 2.77639 R9 2.52632 0.00918 -0.00371 0.03784 0.03413 2.56045 R10 2.54092 0.00274 -0.00161 0.00979 0.00820 2.54912 R11 2.05969 0.00012 -0.00084 0.00213 0.00130 2.06099 R12 2.05746 0.00006 -0.00098 0.00218 0.00119 2.05865 R13 2.04022 -0.00101 0.00008 0.00520 0.00528 2.04550 R14 2.03588 0.00028 0.00152 0.00751 0.00902 2.04490 R15 2.04038 0.00024 0.00091 -0.00291 -0.00200 2.03838 R16 2.04095 0.00029 0.00092 -0.00310 -0.00218 2.03877 A1 2.10558 -0.00022 -0.00020 0.00174 0.00132 2.10690 A2 2.12979 0.00029 0.00202 -0.00265 -0.00052 2.12927 A3 2.04781 -0.00007 -0.00182 0.00092 -0.00080 2.04701 A4 2.12882 -0.00010 0.00094 0.00221 0.00297 2.13179 A5 2.12203 0.00039 0.00127 -0.00142 -0.00008 2.12195 A6 2.03232 -0.00029 -0.00221 -0.00083 -0.00297 2.02935 A7 2.04427 0.00091 -0.00118 -0.01386 -0.01548 2.02879 A8 2.09952 -0.00078 0.00070 0.01378 0.01407 2.11360 A9 2.13779 -0.00008 0.00169 0.00158 0.00286 2.14065 A10 2.03894 -0.00016 -0.00210 0.01410 0.01132 2.05027 A11 2.14205 -0.00009 0.00302 -0.00861 -0.00629 2.13576 A12 2.09837 0.00038 0.00159 -0.00289 -0.00199 2.09638 A13 2.13021 -0.00020 0.00118 -0.00649 -0.00535 2.12486 A14 2.03131 -0.00005 -0.00255 0.00581 0.00326 2.03457 A15 2.12134 0.00025 0.00133 0.00091 0.00224 2.12359 A16 2.10703 -0.00037 -0.00009 -0.00285 -0.00310 2.10393 A17 2.04736 0.00002 -0.00192 0.00303 0.00118 2.04854 A18 2.12878 0.00035 0.00202 -0.00015 0.00194 2.13071 A19 2.14337 0.00031 0.01245 -0.00182 0.00991 2.15328 A20 2.14863 0.00038 -0.00335 0.03850 0.03442 2.18305 A21 1.99060 -0.00064 -0.00631 -0.03680 -0.04383 1.94677 A22 2.15267 0.00033 0.00422 -0.00805 -0.00389 2.14878 A23 2.15614 0.00032 0.00423 -0.00555 -0.00138 2.15476 A24 1.97422 -0.00064 -0.00846 0.01395 0.00544 1.97965 D1 0.00222 0.00000 0.00007 0.00940 0.00963 0.01185 D2 3.13849 -0.00014 -0.00058 0.00035 -0.00008 3.13841 D3 -3.13500 0.00010 0.00051 0.00847 0.00906 -3.12594 D4 0.00128 -0.00004 -0.00014 -0.00058 -0.00066 0.00062 D5 0.03992 0.00030 0.00347 0.01573 0.01922 0.05914 D6 -3.10813 0.00037 0.00314 0.02027 0.02335 -3.08478 D7 -3.10585 0.00020 0.00305 0.01661 0.01977 -3.08607 D8 0.02929 0.00027 0.00272 0.02115 0.02390 0.05319 D9 -0.10743 -0.00074 -0.00884 -0.03563 -0.04428 -0.15170 D10 2.97484 0.00022 0.00472 -0.00780 -0.00305 2.97178 D11 3.03923 -0.00060 -0.00822 -0.02702 -0.03505 3.00417 D12 -0.16170 0.00035 0.00534 0.00081 0.00617 -0.15553 D13 0.16684 0.00109 0.01367 0.03934 0.05288 0.21972 D14 -2.88094 -0.00058 -0.00574 0.00761 0.00164 -2.87931 D15 -2.91402 0.00013 -0.00012 0.01042 0.01056 -2.90346 D16 0.32138 -0.00153 -0.01953 -0.02131 -0.04068 0.28070 D17 -0.10920 0.00283 0.05334 0.13870 0.19186 0.08266 D18 3.07142 0.00102 0.02464 0.14362 0.16807 -3.04370 D19 2.96979 0.00387 0.06741 0.16756 0.23517 -3.07823 D20 -0.13278 0.00205 0.03872 0.17248 0.21138 0.07860 D21 -0.13418 -0.00072 -0.01103 -0.01751 -0.02867 -0.16285 D22 3.03436 -0.00077 -0.00909 -0.02730 -0.03653 2.99783 D23 2.91608 0.00088 0.00806 0.01303 0.02109 2.93718 D24 -0.19855 0.00082 0.00999 0.00324 0.01323 -0.18533 D25 -3.11125 -0.00021 0.00165 -0.02921 -0.02758 -3.13883 D26 0.00943 0.00021 0.00082 -0.00724 -0.00644 0.00300 D27 0.12724 -0.00190 -0.01799 -0.06285 -0.08082 0.04643 D28 -3.03526 -0.00149 -0.01882 -0.04088 -0.05967 -3.09494 D29 0.03029 0.00008 0.00242 -0.01160 -0.00927 0.02102 D30 -3.10454 0.00001 0.00278 -0.01637 -0.01360 -3.11813 D31 -3.13963 0.00013 0.00035 -0.00124 -0.00100 -3.14063 D32 0.00872 0.00006 0.00071 -0.00601 -0.00532 0.00340 Item Value Threshold Converged? Maximum Force 0.020499 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.334016 0.001800 NO RMS Displacement 0.058876 0.001200 NO Predicted change in Energy=-2.300713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516348 -1.152497 0.057380 2 6 0 -2.169848 -1.155032 0.108123 3 6 0 -1.382567 0.093026 0.128766 4 6 0 -2.138024 1.350695 -0.110414 5 6 0 -3.604705 1.280138 -0.061104 6 6 0 -4.256708 0.101126 0.005580 7 1 0 0.496720 -0.834729 0.490117 8 1 0 -4.095889 -2.075305 0.056687 9 1 0 -1.601624 -2.085039 0.150225 10 6 0 -0.075234 0.076459 0.370680 11 6 0 -1.523492 2.519536 -0.413736 12 1 0 -4.140375 2.229366 -0.099768 13 1 0 -5.344359 0.041483 0.020753 14 1 0 -2.059422 3.439442 -0.587139 15 1 0 -0.453508 2.622610 -0.505775 16 1 0 0.547022 0.954196 0.486222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347458 0.000000 3 C 2.471729 1.475766 0.000000 4 C 2.862500 2.515440 1.486491 0.000000 5 C 2.437122 2.831520 2.526496 1.469205 0.000000 6 C 1.456841 2.437916 2.876791 2.462458 1.348935 7 H 4.048821 2.712766 2.126740 3.475427 4.647385 8 H 1.089698 2.135224 3.474042 3.949511 3.393248 9 H 2.131766 1.090672 2.189158 3.487109 3.921915 10 C 3.667391 2.443955 1.329630 2.471888 3.753991 11 C 4.204433 3.767302 2.490406 1.354932 2.447836 12 H 3.442543 3.921778 3.495952 2.186684 1.090629 13 H 2.183702 3.393641 3.963599 3.465808 2.137139 14 H 4.860447 4.648094 3.488431 2.143900 2.706881 15 H 4.893830 4.194434 2.768500 2.147480 3.453984 16 H 4.597069 3.460230 2.143060 2.778967 4.200314 6 7 8 9 10 6 C 0.000000 7 H 4.868847 0.000000 8 H 2.182962 4.776918 0.000000 9 H 3.442341 2.466140 2.496038 0.000000 10 C 4.197455 1.082432 4.571033 2.655285 0.000000 11 C 3.673555 4.018619 5.286878 4.639641 2.946419 12 H 2.134019 5.589212 4.307743 5.012170 4.624035 13 H 1.089391 5.925053 2.457796 4.306615 5.280848 14 H 4.040264 5.095378 5.913894 5.592242 4.020457 15 H 4.591699 3.721281 5.971073 4.889833 2.719219 16 H 4.902507 1.789637 5.560486 3.737182 1.082116 11 12 13 14 15 11 C 0.000000 12 H 2.651575 0.000000 13 H 4.574773 2.500187 0.000000 14 H 1.078664 2.456049 4.765130 0.000000 15 H 1.078870 3.729942 5.555166 1.803550 0.000000 16 H 2.747224 4.892968 5.979806 3.757938 2.183741 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844242 -0.722062 -0.087812 2 6 0 -0.686452 -1.410360 -0.125404 3 6 0 0.625198 -0.748766 0.015142 4 6 0 0.616540 0.737625 0.000331 5 6 0 -0.683279 1.409197 0.134588 6 6 0 -1.844562 0.724960 0.081051 7 1 0 1.767692 -2.539322 0.123030 8 1 0 -2.812058 -1.214739 -0.177496 9 1 0 -0.669914 -2.493962 -0.248276 10 6 0 1.739462 -1.458157 0.167123 11 6 0 1.743680 1.467860 -0.178990 12 1 0 -0.662064 2.492222 0.261384 13 1 0 -2.811892 1.219987 0.158462 14 1 0 1.751658 2.546444 -0.189379 15 1 0 2.718921 1.030288 -0.325271 16 1 0 2.719581 -1.042692 0.361370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111675 2.3542805 1.3714825 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7125520752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000156 0.000244 0.005352 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879687868078E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0035 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 0.001336540 -0.001156951 0.000146124 2 6 0.000805888 -0.000924532 -0.001119073 3 6 -0.017553945 0.001086372 -0.002929179 4 6 0.007583370 0.013985768 -0.003892433 5 6 -0.002859900 -0.001747186 0.000426600 6 6 -0.000097132 0.002825359 -0.000104456 7 1 -0.000607586 0.000005920 0.001138404 8 1 0.000382713 0.000333031 0.000029352 9 1 -0.000278760 0.000378476 0.000049336 10 6 0.018624080 -0.002554748 0.004238096 11 6 -0.006252013 -0.011926677 0.003994488 12 1 0.000149685 -0.000498213 0.000060678 13 1 0.000496099 0.000173245 0.000141737 14 1 0.000095845 -0.000220867 -0.000331695 15 1 -0.000199080 0.000016280 0.000156460 16 1 -0.001625803 0.000224721 -0.002004439 ------------------------------------------------------------------- Cartesian Forces: Max 0.018624080 RMS 0.004978654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016758300 RMS 0.002678637 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.26D-04 DEPred=-2.30D-03 R= 3.59D-01 Trust test= 3.59D-01 RLast= 4.45D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00908 0.01024 0.01358 0.01641 Eigenvalues --- 0.01773 0.02069 0.02271 0.02458 0.02888 Eigenvalues --- 0.03061 0.03207 0.04677 0.07570 0.08236 Eigenvalues --- 0.09113 0.10332 0.10781 0.10936 0.11013 Eigenvalues --- 0.11525 0.12922 0.14440 0.15205 0.15223 Eigenvalues --- 0.19392 0.25570 0.25644 0.25790 0.26827 Eigenvalues --- 0.27081 0.27178 0.27498 0.27792 0.36582 Eigenvalues --- 0.41234 0.45492 0.49503 0.58190 0.59646 Eigenvalues --- 0.69378 0.73382 RFO step: Lambda=-5.60718041D-04 EMin= 2.74027643D-03 Quartic linear search produced a step of -0.37320. Iteration 1 RMS(Cart)= 0.05021812 RMS(Int)= 0.00164678 Iteration 2 RMS(Cart)= 0.00182065 RMS(Int)= 0.00010217 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00010215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54633 -0.00099 -0.00232 0.00172 -0.00062 2.54571 R2 2.75303 0.00148 0.00181 0.00238 0.00417 2.75721 R3 2.05923 -0.00049 -0.00072 -0.00236 -0.00308 2.05616 R4 2.78879 -0.00072 -0.00105 -0.00305 -0.00410 2.78469 R5 2.06107 -0.00047 -0.00068 -0.00213 -0.00280 2.05827 R6 2.80906 0.00122 -0.00026 0.00444 0.00421 2.81328 R7 2.51264 0.01676 0.02134 0.00199 0.02333 2.53597 R8 2.77639 0.00162 0.00312 0.00863 0.01176 2.78816 R9 2.56045 -0.01420 -0.01274 -0.01506 -0.02780 2.53265 R10 2.54912 -0.00204 -0.00306 -0.00096 -0.00403 2.54509 R11 2.06099 -0.00051 -0.00048 -0.00237 -0.00285 2.05814 R12 2.05865 -0.00050 -0.00044 -0.00191 -0.00235 2.05630 R13 2.04550 -0.00020 -0.00197 -0.00478 -0.00675 2.03875 R14 2.04490 -0.00097 -0.00337 -0.00199 -0.00535 2.03955 R15 2.03838 -0.00018 0.00075 0.00161 0.00236 2.04074 R16 2.03877 -0.00021 0.00081 0.00143 0.00225 2.04102 A1 2.10690 0.00026 -0.00049 -0.00060 -0.00110 2.10580 A2 2.12927 -0.00028 0.00019 0.00048 0.00068 2.12994 A3 2.04701 0.00002 0.00030 0.00013 0.00042 2.04744 A4 2.13179 -0.00045 -0.00111 -0.00250 -0.00358 2.12821 A5 2.12195 0.00018 0.00003 0.00117 0.00119 2.12315 A6 2.02935 0.00026 0.00111 0.00131 0.00241 2.03176 A7 2.02879 0.00081 0.00578 0.00879 0.01470 2.04350 A8 2.11360 -0.00163 -0.00525 -0.01343 -0.01868 2.09491 A9 2.14065 0.00082 -0.00107 0.00519 0.00413 2.14478 A10 2.05027 -0.00102 -0.00423 -0.00880 -0.01311 2.03716 A11 2.13576 0.00040 0.00235 0.00691 0.00907 2.14482 A12 2.09638 0.00063 0.00074 0.00427 0.00482 2.10120 A13 2.12486 0.00006 0.00200 0.00327 0.00530 2.13017 A14 2.03457 0.00009 -0.00122 -0.00232 -0.00356 2.03101 A15 2.12359 -0.00015 -0.00084 -0.00078 -0.00165 2.12194 A16 2.10393 0.00031 0.00116 0.00144 0.00260 2.10653 A17 2.04854 -0.00001 -0.00044 -0.00155 -0.00199 2.04655 A18 2.13071 -0.00030 -0.00072 0.00013 -0.00060 2.13011 A19 2.15328 0.00072 -0.00370 0.00407 0.00032 2.15360 A20 2.18305 -0.00212 -0.01285 -0.01791 -0.03082 2.15223 A21 1.94677 0.00140 0.01636 0.01424 0.03054 1.97731 A22 2.14878 0.00004 0.00145 0.00439 0.00586 2.15464 A23 2.15476 -0.00002 0.00052 0.00700 0.00753 2.16229 A24 1.97965 -0.00003 -0.00203 -0.01140 -0.01341 1.96624 D1 0.01185 0.00003 -0.00360 0.00127 -0.00229 0.00957 D2 3.13841 -0.00013 0.00003 -0.00008 -0.00003 3.13838 D3 -3.12594 0.00012 -0.00338 -0.00097 -0.00435 -3.13029 D4 0.00062 -0.00003 0.00025 -0.00232 -0.00209 -0.00147 D5 0.05914 0.00007 -0.00717 0.00448 -0.00271 0.05643 D6 -3.08478 0.00016 -0.00871 0.00912 0.00032 -3.08445 D7 -3.08607 -0.00002 -0.00738 0.00661 -0.00074 -3.08682 D8 0.05319 0.00007 -0.00892 0.01125 0.00229 0.05548 D9 -0.15170 -0.00019 0.01652 0.00057 0.01711 -0.13459 D10 2.97178 -0.00013 0.00114 0.03378 0.03486 3.00665 D11 3.00417 -0.00005 0.01308 0.00185 0.01498 3.01915 D12 -0.15553 0.00001 -0.00230 0.03506 0.03273 -0.12280 D13 0.21972 0.00014 -0.01973 -0.00929 -0.02902 0.19070 D14 -2.87931 -0.00018 -0.00061 -0.07378 -0.07427 -2.95358 D15 -2.90346 0.00011 -0.00394 -0.04285 -0.04706 -2.95052 D16 0.28070 -0.00021 0.01518 -0.10734 -0.09232 0.18838 D17 0.08266 -0.00109 -0.07160 -0.00369 -0.07513 0.00753 D18 -3.04370 -0.00142 -0.06272 -0.03903 -0.10160 3.13789 D19 -3.07823 -0.00103 -0.08777 0.03171 -0.05622 -3.13444 D20 0.07860 -0.00136 -0.07889 -0.00364 -0.08269 -0.00408 D21 -0.16285 0.00003 0.01070 0.01620 0.02692 -0.13594 D22 2.99783 -0.00009 0.01363 0.00607 0.01975 3.01758 D23 2.93718 0.00033 -0.00787 0.07924 0.07109 3.00827 D24 -0.18533 0.00021 -0.00494 0.06912 0.06393 -0.12140 D25 -3.13883 -0.00017 0.01029 -0.02744 -0.01692 3.12744 D26 0.00300 0.00002 0.00240 -0.01311 -0.01048 -0.00748 D27 0.04643 -0.00045 0.03016 -0.09329 -0.06336 -0.01693 D28 -3.09494 -0.00026 0.02227 -0.07895 -0.05692 3.13133 D29 0.02102 0.00001 0.00346 -0.01280 -0.00946 0.01156 D30 -3.11813 -0.00009 0.00507 -0.01766 -0.01264 -3.13077 D31 -3.14063 0.00014 0.00037 -0.00217 -0.00194 3.14062 D32 0.00340 0.00004 0.00199 -0.00704 -0.00512 -0.00172 Item Value Threshold Converged? Maximum Force 0.016758 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.276857 0.001800 NO RMS Displacement 0.050308 0.001200 NO Predicted change in Energy=-7.786532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.515689 -1.154697 0.073566 2 6 0 -2.169737 -1.154871 0.129899 3 6 0 -1.389094 0.094944 0.123295 4 6 0 -2.135275 1.358860 -0.125746 5 6 0 -3.608105 1.276724 -0.095447 6 6 0 -4.256620 0.099517 -0.008876 7 1 0 0.485253 -0.850997 0.511237 8 1 0 -4.094132 -2.076147 0.088754 9 1 0 -1.600583 -2.081261 0.194691 10 6 0 -0.064579 0.060610 0.336328 11 6 0 -1.526239 2.528452 -0.365173 12 1 0 -4.146655 2.221266 -0.158577 13 1 0 -5.342973 0.038335 0.003507 14 1 0 -2.058327 3.447887 -0.559419 15 1 0 -0.453915 2.654850 -0.391158 16 1 0 0.558307 0.942003 0.339716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347130 0.000000 3 C 2.467079 1.473596 0.000000 4 C 2.874584 2.526932 1.488721 0.000000 5 C 2.439039 2.834138 2.523581 1.475429 0.000000 6 C 1.459050 2.438817 2.870573 2.469758 1.346804 7 H 4.036252 2.699395 2.135061 3.486601 4.653047 8 H 1.088071 2.133948 3.468725 3.960101 3.392918 9 H 2.130921 1.089190 2.187623 3.496142 3.923059 10 C 3.668266 2.439610 1.341977 2.487318 3.771199 11 C 4.209036 3.771744 2.485834 1.340223 2.444124 12 H 3.442256 3.922973 3.493542 2.188714 1.089119 13 H 2.183392 3.392512 3.956098 3.471284 2.133815 14 H 4.869122 4.655422 3.486574 2.134954 2.707588 15 H 4.909488 4.210644 2.773507 2.139394 3.454792 16 H 4.589600 3.447192 2.134647 2.765106 4.202428 6 7 8 9 10 6 C 0.000000 7 H 4.864089 0.000000 8 H 2.183907 4.759228 0.000000 9 H 3.442640 2.442225 2.495803 0.000000 10 C 4.206410 1.078859 4.567748 2.639504 0.000000 11 C 3.671737 4.029252 5.291734 4.644182 2.952761 12 H 2.129863 5.598395 4.304844 5.011888 4.645074 13 H 1.088145 5.917510 2.457215 4.305197 5.288923 14 H 4.043163 5.108474 5.922802 5.599080 4.031258 15 H 4.597437 3.739963 5.988641 4.908036 2.722297 16 H 4.900492 1.802666 5.551342 3.717790 1.079283 11 12 13 14 15 11 C 0.000000 12 H 2.646437 0.000000 13 H 4.572096 2.494521 0.000000 14 H 1.079912 2.454870 4.767686 0.000000 15 H 1.080060 3.725374 5.559208 1.797597 0.000000 16 H 2.712752 4.901171 5.979528 3.732918 2.119580 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846608 -0.722595 -0.068914 2 6 0 -0.689697 -1.412024 -0.100566 3 6 0 0.619035 -0.744234 0.012405 4 6 0 0.624929 0.744253 -0.013320 5 6 0 -0.684274 1.414932 0.100997 6 6 0 -1.843435 0.729977 0.068393 7 1 0 1.743769 -2.554132 0.145541 8 1 0 -2.814132 -1.215020 -0.141815 9 1 0 -0.673268 -2.496582 -0.199550 10 6 0 1.737938 -1.475369 0.132402 11 6 0 1.748352 1.465664 -0.130299 12 1 0 -0.665147 2.499178 0.202111 13 1 0 -2.809267 1.225654 0.142781 14 1 0 1.762042 2.545005 -0.162639 15 1 0 2.735548 1.034525 -0.208345 16 1 0 2.723015 -1.042242 0.215330 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2048484 2.3584991 1.3662547 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6929698441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000056 0.000088 0.001195 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873751887544E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0035 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 0.000527038 0.000264540 -0.000060185 2 6 -0.001360978 0.000521347 0.000605392 3 6 -0.001365710 -0.000115704 -0.001417098 4 6 -0.002334212 -0.003657536 0.002626966 5 6 0.000889658 -0.000407008 -0.001125279 6 6 0.000522161 -0.000016766 0.000153387 7 1 0.000339611 -0.000069290 0.000335812 8 1 -0.000139948 -0.000208783 -0.000058835 9 1 0.000083581 -0.000245526 0.000016065 10 6 0.001042291 0.000776097 -0.000904121 11 6 0.001528699 0.003048169 -0.000966855 12 1 -0.000080733 0.000294857 -0.000027081 13 1 -0.000251187 0.000040831 0.000038457 14 1 -0.000145663 0.000034019 0.000454780 15 1 0.000047323 -0.000387322 -0.000443183 16 1 0.000698069 0.000128075 0.000771777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657536 RMS 0.001043327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003172421 RMS 0.000561200 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.94D-04 DEPred=-7.79D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.4000D+00 7.8699D-01 Trust test= 7.62D-01 RLast= 2.62D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00902 0.01055 0.01517 0.01710 Eigenvalues --- 0.01772 0.02090 0.02308 0.02515 0.02890 Eigenvalues --- 0.03059 0.03369 0.04680 0.07639 0.08375 Eigenvalues --- 0.09121 0.10335 0.10780 0.10935 0.11011 Eigenvalues --- 0.11524 0.12943 0.14819 0.15192 0.15293 Eigenvalues --- 0.19238 0.25594 0.25735 0.25788 0.26833 Eigenvalues --- 0.27088 0.27239 0.27500 0.27852 0.37590 Eigenvalues --- 0.42364 0.45183 0.49490 0.58180 0.60981 Eigenvalues --- 0.68823 0.70510 RFO step: Lambda=-9.57005734D-05 EMin= 2.99513316D-03 Quartic linear search produced a step of -0.17707. Iteration 1 RMS(Cart)= 0.01336972 RMS(Int)= 0.00015967 Iteration 2 RMS(Cart)= 0.00017266 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54571 -0.00049 0.00011 -0.00065 -0.00054 2.54516 R2 2.75721 -0.00025 -0.00074 -0.00006 -0.00080 2.75641 R3 2.05616 0.00025 0.00054 0.00052 0.00107 2.05722 R4 2.78469 0.00033 0.00073 -0.00091 -0.00018 2.78451 R5 2.05827 0.00025 0.00050 0.00065 0.00114 2.05941 R6 2.81328 -0.00084 -0.00075 -0.00172 -0.00246 2.81081 R7 2.53597 0.00206 -0.00413 0.00799 0.00386 2.53983 R8 2.78816 -0.00100 -0.00208 -0.00143 -0.00352 2.78464 R9 2.53265 0.00317 0.00492 0.00073 0.00565 2.53830 R10 2.54509 -0.00029 0.00071 -0.00063 0.00008 2.54517 R11 2.05814 0.00030 0.00051 0.00076 0.00127 2.05940 R12 2.05630 0.00025 0.00042 0.00051 0.00093 2.05723 R13 2.03875 0.00029 0.00120 -0.00010 0.00110 2.03985 R14 2.03955 0.00051 0.00095 0.00016 0.00111 2.04066 R15 2.04074 0.00002 -0.00042 -0.00030 -0.00072 2.04002 R16 2.04102 0.00001 -0.00040 -0.00006 -0.00046 2.04056 A1 2.10580 -0.00008 0.00019 -0.00005 0.00015 2.10596 A2 2.12994 0.00005 -0.00012 -0.00008 -0.00020 2.12974 A3 2.04744 0.00003 -0.00008 0.00012 0.00005 2.04748 A4 2.12821 0.00016 0.00063 0.00007 0.00072 2.12893 A5 2.12315 -0.00014 -0.00021 -0.00040 -0.00062 2.12253 A6 2.03176 -0.00002 -0.00043 0.00034 -0.00009 2.03167 A7 2.04350 -0.00050 -0.00260 0.00042 -0.00219 2.04130 A8 2.09491 0.00103 0.00331 0.00135 0.00461 2.09953 A9 2.14478 -0.00053 -0.00073 -0.00177 -0.00254 2.14223 A10 2.03716 0.00059 0.00232 0.00123 0.00358 2.04074 A11 2.14482 -0.00042 -0.00161 -0.00134 -0.00295 2.14188 A12 2.10120 -0.00016 -0.00085 0.00013 -0.00072 2.10047 A13 2.13017 -0.00003 -0.00094 -0.00012 -0.00105 2.12912 A14 2.03101 -0.00006 0.00063 -0.00012 0.00051 2.03152 A15 2.12194 0.00009 0.00029 0.00025 0.00054 2.12249 A16 2.10653 -0.00008 -0.00046 -0.00002 -0.00048 2.10605 A17 2.04655 0.00009 0.00035 0.00053 0.00088 2.04742 A18 2.13011 -0.00001 0.00011 -0.00050 -0.00040 2.12971 A19 2.15360 -0.00005 -0.00006 0.00027 0.00017 2.15377 A20 2.15223 0.00067 0.00546 0.00059 0.00601 2.15824 A21 1.97731 -0.00062 -0.00541 -0.00072 -0.00617 1.97114 A22 2.15464 -0.00001 -0.00104 -0.00061 -0.00165 2.15299 A23 2.16229 -0.00030 -0.00133 -0.00257 -0.00390 2.15839 A24 1.96624 0.00030 0.00237 0.00318 0.00556 1.97180 D1 0.00957 -0.00003 0.00040 -0.00081 -0.00043 0.00913 D2 3.13838 0.00006 0.00001 0.00046 0.00043 3.13882 D3 -3.13029 -0.00009 0.00077 -0.00142 -0.00066 -3.13095 D4 -0.00147 0.00000 0.00037 -0.00015 0.00021 -0.00126 D5 0.05643 -0.00004 0.00048 -0.00078 -0.00029 0.05614 D6 -3.08445 -0.00005 -0.00006 -0.00142 -0.00145 -3.08591 D7 -3.08682 0.00002 0.00013 -0.00019 -0.00007 -3.08689 D8 0.05548 0.00000 -0.00041 -0.00083 -0.00124 0.05424 D9 -0.13459 0.00029 -0.00303 0.00637 0.00332 -0.13127 D10 3.00665 -0.00004 -0.00617 -0.00627 -0.01247 2.99418 D11 3.01915 0.00020 -0.00265 0.00516 0.00250 3.02165 D12 -0.12280 -0.00013 -0.00579 -0.00747 -0.01329 -0.13609 D13 0.19070 -0.00038 0.00514 -0.00993 -0.00479 0.18591 D14 -2.95358 -0.00002 0.01315 -0.00010 0.01305 -2.94053 D15 -2.95052 -0.00004 0.00833 0.00310 0.01141 -2.93911 D16 0.18838 0.00033 0.01635 0.01292 0.02925 0.21763 D17 0.00753 -0.00006 0.01330 -0.00419 0.00910 0.01663 D18 3.13789 0.00075 0.01799 0.01200 0.02998 -3.11531 D19 -3.13444 -0.00041 0.00995 -0.01758 -0.00762 3.14112 D20 -0.00408 0.00039 0.01464 -0.00139 0.01325 0.00917 D21 -0.13594 0.00028 -0.00477 0.00894 0.00419 -0.13175 D22 3.01758 0.00017 -0.00350 0.00690 0.00342 3.02100 D23 3.00827 -0.00007 -0.01259 -0.00062 -0.01320 2.99507 D24 -0.12140 -0.00018 -0.01132 -0.00266 -0.01397 -0.13537 D25 3.12744 0.00020 0.00300 0.01305 0.01603 -3.13971 D26 -0.00748 0.00025 0.00185 0.01320 0.01504 0.00756 D27 -0.01693 0.00057 0.01122 0.02323 0.03446 0.01753 D28 3.13133 0.00062 0.01008 0.02338 0.03347 -3.11838 D29 0.01156 -0.00014 0.00167 -0.00359 -0.00188 0.00968 D30 -3.13077 -0.00012 0.00224 -0.00292 -0.00066 -3.13143 D31 3.14062 -0.00002 0.00034 -0.00144 -0.00108 3.13954 D32 -0.00172 0.00000 0.00091 -0.00077 0.00014 -0.00158 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.074356 0.001800 NO RMS Displacement 0.013370 0.001200 NO Predicted change in Energy=-7.698463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516404 -1.154285 0.070642 2 6 0 -2.170592 -1.155132 0.123329 3 6 0 -1.388623 0.093746 0.117890 4 6 0 -2.136839 1.356772 -0.121582 5 6 0 -3.607920 1.277039 -0.090453 6 6 0 -4.257054 0.099970 -0.006009 7 1 0 0.489851 -0.845027 0.516589 8 1 0 -4.095264 -2.076162 0.084431 9 1 0 -1.601864 -2.082812 0.183422 10 6 0 -0.063601 0.064989 0.341224 11 6 0 -1.525747 2.525893 -0.374442 12 1 0 -4.145795 2.222947 -0.150363 13 1 0 -5.343942 0.039820 0.007671 14 1 0 -2.058343 3.448714 -0.548019 15 1 0 -0.453557 2.641081 -0.430506 16 1 0 0.557331 0.947921 0.372774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.467238 1.473500 0.000000 4 C 2.871508 2.524042 1.487417 0.000000 5 C 2.438374 2.833209 2.523662 1.473569 0.000000 6 C 1.458628 2.438306 2.871113 2.467432 1.346847 7 H 4.042844 2.707171 2.137503 3.486357 4.654395 8 H 1.088635 2.134050 3.469225 3.957639 3.392941 9 H 2.130809 1.089795 2.187960 3.494276 3.922738 10 C 3.671743 2.444502 1.344020 2.486205 3.770625 11 C 4.207675 3.770087 2.485264 1.343212 2.444532 12 H 3.442480 3.922722 3.493917 2.187919 1.089788 13 H 2.183975 3.392850 3.957222 3.469377 2.134036 14 H 4.867883 4.653892 3.485365 2.136406 2.706793 15 H 4.902753 4.203115 2.768393 2.139702 3.453441 16 H 4.594113 3.453494 2.140402 2.769495 4.203834 6 7 8 9 10 6 C 0.000000 7 H 4.868186 0.000000 8 H 2.184012 4.767151 0.000000 9 H 3.442449 2.453239 2.495373 0.000000 10 C 4.207951 1.079440 4.572174 2.646546 0.000000 11 C 3.671633 4.027366 5.290737 4.642970 2.950610 12 H 2.130785 5.598795 4.305812 5.012241 4.643571 13 H 1.088637 5.922422 2.458143 4.305764 5.290926 14 H 4.042548 5.105183 5.922271 5.598318 4.027325 15 H 4.593913 3.733625 5.981602 4.900069 2.717330 16 H 4.903142 1.799972 5.556515 3.726033 1.079871 11 12 13 14 15 11 C 0.000000 12 H 2.647006 0.000000 13 H 4.572219 2.495310 0.000000 14 H 1.079530 2.453180 4.767023 0.000000 15 H 1.079816 3.726385 5.556476 1.800395 0.000000 16 H 2.718003 4.900894 5.981887 3.734110 2.129306 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845017 -0.726218 -0.071193 2 6 0 -0.686787 -1.412711 -0.106053 3 6 0 0.620894 -0.743242 0.007892 4 6 0 0.620727 0.744080 -0.008879 5 6 0 -0.687462 1.412554 0.105970 6 6 0 -1.845330 0.725431 0.071322 7 1 0 1.757181 -2.547861 0.153233 8 1 0 -2.811845 -1.221035 -0.145535 9 1 0 -0.668576 -2.497437 -0.209450 10 6 0 1.744730 -1.468583 0.139284 11 6 0 1.744077 1.468841 -0.139355 12 1 0 -0.669842 2.497219 0.210035 13 1 0 -2.812371 1.219664 0.146795 14 1 0 1.756067 2.548241 -0.151142 15 1 0 2.726970 1.035187 -0.248299 16 1 0 2.727416 -1.034885 0.250440 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2074997 2.3560549 1.3668561 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6821142585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000036 -0.000058 -0.001300 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873063384153E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0035 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 0.000083309 -0.000081123 0.000006616 2 6 -0.000049324 0.000036166 -0.000048417 3 6 0.001085594 -0.000086403 0.000157053 4 6 0.000101939 -0.000043808 0.000062743 5 6 -0.000004616 -0.000035919 -0.000025247 6 6 -0.000018251 0.000128247 0.000037426 7 1 -0.000057417 -0.000035417 -0.000094576 8 1 -0.000002616 0.000006291 0.000004351 9 1 0.000000269 0.000010951 0.000009883 10 6 -0.001045911 0.000165708 0.000071162 11 6 -0.000089626 -0.000062477 0.000013177 12 1 0.000003779 -0.000002556 -0.000023178 13 1 0.000001723 -0.000003750 -0.000028972 14 1 0.000020039 0.000012287 -0.000015601 15 1 0.000003082 0.000021068 0.000031088 16 1 -0.000031973 -0.000029263 -0.000157508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085594 RMS 0.000225893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151479 RMS 0.000141181 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.89D-05 DEPred=-7.70D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 2.4000D+00 2.3620D-01 Trust test= 8.94D-01 RLast= 7.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00306 0.00900 0.01052 0.01495 0.01706 Eigenvalues --- 0.01768 0.02065 0.02293 0.02485 0.02888 Eigenvalues --- 0.03059 0.03597 0.04683 0.07639 0.08397 Eigenvalues --- 0.09117 0.10339 0.10780 0.10936 0.11011 Eigenvalues --- 0.11521 0.12914 0.14714 0.15202 0.15279 Eigenvalues --- 0.19360 0.25600 0.25712 0.25791 0.26869 Eigenvalues --- 0.27094 0.27224 0.27500 0.27866 0.38093 Eigenvalues --- 0.42207 0.45234 0.49564 0.58176 0.61194 Eigenvalues --- 0.69174 0.75142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.10578862D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90930 0.09070 Iteration 1 RMS(Cart)= 0.00733693 RMS(Int)= 0.00001609 Iteration 2 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 -0.00004 0.00005 -0.00023 -0.00018 2.54498 R2 2.75641 0.00007 0.00007 -0.00004 0.00004 2.75644 R3 2.05722 0.00000 -0.00010 0.00007 -0.00002 2.05720 R4 2.78451 -0.00002 0.00002 0.00021 0.00023 2.78474 R5 2.05941 -0.00001 -0.00010 0.00012 0.00002 2.05943 R6 2.81081 -0.00008 0.00022 -0.00015 0.00007 2.81088 R7 2.53983 -0.00115 -0.00035 -0.00113 -0.00148 2.53835 R8 2.78464 -0.00002 0.00032 -0.00026 0.00005 2.78470 R9 2.53830 -0.00006 -0.00051 0.00076 0.00025 2.53855 R10 2.54517 -0.00006 -0.00001 -0.00018 -0.00018 2.54499 R11 2.05940 0.00000 -0.00011 0.00013 0.00001 2.05941 R12 2.05723 0.00000 -0.00008 0.00005 -0.00003 2.05720 R13 2.03985 -0.00001 -0.00010 0.00028 0.00018 2.04003 R14 2.04066 -0.00005 -0.00010 -0.00002 -0.00012 2.04054 R15 2.04002 0.00000 0.00007 -0.00005 0.00001 2.04003 R16 2.04056 0.00000 0.00004 -0.00002 0.00003 2.04058 A1 2.10596 -0.00001 -0.00001 0.00007 0.00006 2.10602 A2 2.12974 0.00001 0.00002 0.00003 0.00005 2.12980 A3 2.04748 0.00000 0.00000 -0.00011 -0.00011 2.04737 A4 2.12893 0.00001 -0.00007 0.00063 0.00056 2.12949 A5 2.12253 0.00000 0.00006 -0.00034 -0.00029 2.12224 A6 2.03167 -0.00001 0.00001 -0.00028 -0.00027 2.03141 A7 2.04130 0.00000 0.00020 -0.00036 -0.00017 2.04114 A8 2.09953 0.00006 -0.00042 0.00038 -0.00003 2.09950 A9 2.14223 -0.00006 0.00023 -0.00001 0.00023 2.14246 A10 2.04074 0.00003 -0.00032 0.00100 0.00066 2.04140 A11 2.14188 0.00003 0.00027 -0.00005 0.00023 2.14210 A12 2.10047 -0.00006 0.00007 -0.00096 -0.00088 2.09959 A13 2.12912 0.00000 0.00009 0.00020 0.00029 2.12940 A14 2.03152 0.00000 -0.00005 -0.00007 -0.00011 2.03141 A15 2.12249 0.00000 -0.00005 -0.00012 -0.00017 2.12232 A16 2.10605 -0.00002 0.00004 -0.00014 -0.00010 2.10595 A17 2.04742 0.00001 -0.00008 0.00006 -0.00002 2.04740 A18 2.12971 0.00001 0.00004 0.00008 0.00012 2.12983 A19 2.15377 -0.00008 -0.00002 -0.00078 -0.00079 2.15298 A20 2.15824 0.00000 -0.00055 0.00083 0.00028 2.15853 A21 1.97114 0.00008 0.00056 -0.00002 0.00054 1.97167 A22 2.15299 0.00002 0.00015 0.00000 0.00015 2.15314 A23 2.15839 0.00000 0.00035 -0.00013 0.00023 2.15861 A24 1.97180 -0.00003 -0.00050 0.00013 -0.00037 1.97142 D1 0.00913 0.00001 0.00004 -0.00006 -0.00002 0.00911 D2 3.13882 0.00002 -0.00004 0.00082 0.00078 3.13960 D3 -3.13095 0.00000 0.00006 -0.00061 -0.00055 -3.13149 D4 -0.00126 0.00000 -0.00002 0.00027 0.00026 -0.00101 D5 0.05614 -0.00001 0.00003 -0.00266 -0.00264 0.05351 D6 -3.08591 -0.00003 0.00013 -0.00342 -0.00329 -3.08919 D7 -3.08689 0.00000 0.00001 -0.00214 -0.00213 -3.08903 D8 0.05424 -0.00001 0.00011 -0.00289 -0.00278 0.05146 D9 -0.13127 0.00001 -0.00030 0.00605 0.00575 -0.12552 D10 2.99418 0.00004 0.00113 0.00652 0.00765 3.00183 D11 3.02165 0.00000 -0.00023 0.00521 0.00499 3.02663 D12 -0.13609 0.00003 0.00121 0.00568 0.00688 -0.12920 D13 0.18591 -0.00002 0.00043 -0.00909 -0.00866 0.17726 D14 -2.94053 -0.00001 -0.00118 -0.00839 -0.00957 -2.95010 D15 -2.93911 -0.00005 -0.00104 -0.00957 -0.01060 -2.94971 D16 0.21763 -0.00004 -0.00265 -0.00887 -0.01152 0.20611 D17 0.01663 0.00006 -0.00083 -0.00038 -0.00121 0.01542 D18 -3.11531 -0.00014 -0.00272 -0.00440 -0.00712 -3.12244 D19 3.14112 0.00009 0.00069 0.00011 0.00080 -3.14126 D20 0.00917 -0.00011 -0.00120 -0.00391 -0.00511 0.00406 D21 -0.13175 0.00003 -0.00038 0.00681 0.00643 -0.12532 D22 3.02100 0.00003 -0.00031 0.00633 0.00602 3.02701 D23 2.99507 0.00001 0.00120 0.00613 0.00734 3.00241 D24 -0.13537 0.00001 0.00127 0.00565 0.00692 -0.12845 D25 -3.13971 -0.00002 -0.00145 0.00088 -0.00058 -3.14030 D26 0.00756 -0.00004 -0.00136 0.00017 -0.00120 0.00636 D27 0.01753 0.00000 -0.00313 0.00159 -0.00154 0.01599 D28 -3.11838 -0.00002 -0.00304 0.00088 -0.00216 -3.12054 D29 0.00968 -0.00001 0.00017 -0.00097 -0.00080 0.00888 D30 -3.13143 0.00001 0.00006 -0.00018 -0.00012 -3.13156 D31 3.13954 -0.00001 0.00010 -0.00046 -0.00036 3.13918 D32 -0.00158 0.00001 -0.00001 0.00033 0.00032 -0.00126 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030461 0.001800 NO RMS Displacement 0.007337 0.001200 NO Predicted change in Energy=-3.125472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516696 -1.154254 0.074305 2 6 0 -2.171055 -1.154861 0.128889 3 6 0 -1.388297 0.093634 0.118589 4 6 0 -2.136807 1.356601 -0.120519 5 6 0 -3.608005 1.276348 -0.095504 6 6 0 -4.257300 0.099599 -0.009394 7 1 0 0.489946 -0.846481 0.509357 8 1 0 -4.095611 -2.076030 0.091202 9 1 0 -1.602657 -2.082453 0.193495 10 6 0 -0.062955 0.064199 0.335122 11 6 0 -1.526050 2.527413 -0.366999 12 1 0 -4.145897 2.221884 -0.160986 13 1 0 -5.344206 0.039217 -0.000124 14 1 0 -2.058942 3.450040 -0.540744 15 1 0 -0.453754 2.644631 -0.416745 16 1 0 0.559922 0.945986 0.356655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.467645 1.473621 0.000000 4 C 2.871662 2.524049 1.487456 0.000000 5 C 2.438238 2.833012 2.524233 1.473597 0.000000 6 C 1.458647 2.438281 2.871863 2.467569 1.346751 7 H 4.041927 2.705694 2.136425 3.485706 4.654618 8 H 1.088622 2.133984 3.469545 3.957865 3.392795 9 H 2.130564 1.089805 2.187902 3.494426 3.922561 10 C 3.671645 2.443916 1.343236 2.485714 3.771223 11 C 4.208574 3.771085 2.485568 1.343345 2.444055 12 H 3.442320 3.922555 3.494563 2.187875 1.089795 13 H 2.183966 3.392839 3.958064 3.469496 2.134007 14 H 4.868558 4.654685 3.485677 2.136618 2.706061 15 H 4.904515 4.205114 2.769032 2.139962 3.453214 16 H 4.594512 3.453067 2.139798 2.769233 4.205378 6 7 8 9 10 6 C 0.000000 7 H 4.868318 0.000000 8 H 2.183947 4.765919 0.000000 9 H 3.442332 2.450792 2.495060 0.000000 10 C 4.208620 1.079535 4.571913 2.645534 0.000000 11 C 3.671769 4.026835 5.291907 4.644446 2.949753 12 H 2.130606 5.599578 4.305600 5.012090 4.644582 13 H 1.088621 5.922952 2.457966 4.305596 5.291940 14 H 4.042346 5.104864 5.923244 5.599623 4.026788 15 H 4.594571 3.733109 5.983793 4.902825 2.716001 16 H 4.904691 1.800320 5.556711 3.724891 1.079809 11 12 13 14 15 11 C 0.000000 12 H 2.645636 0.000000 13 H 4.572093 2.495167 0.000000 14 H 1.079538 2.451115 4.766439 0.000000 15 H 1.079830 3.725057 5.556822 1.800191 0.000000 16 H 2.715855 4.903122 5.984000 3.732836 2.123931 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845362 -0.726280 -0.067680 2 6 0 -0.687282 -1.412929 -0.100725 3 6 0 0.621055 -0.743634 0.008158 4 6 0 0.620805 0.743731 -0.008279 5 6 0 -0.687561 1.412922 0.100584 6 6 0 -1.845528 0.726063 0.067774 7 1 0 1.756333 -2.548244 0.145417 8 1 0 -2.812305 -1.221317 -0.138819 9 1 0 -0.669533 -2.498095 -0.199602 10 6 0 1.744826 -1.468847 0.132614 11 6 0 1.744725 1.468984 -0.132331 12 1 0 -0.669909 2.498115 0.199062 13 1 0 -2.812566 1.220905 0.138946 14 1 0 1.756513 2.548391 -0.144319 15 1 0 2.728583 1.035919 -0.234852 16 1 0 2.728814 -1.035736 0.233472 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2085255 2.3563443 1.3662892 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6852979733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000001 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873023817539E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0035 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 -0.000011958 -0.000037150 -0.000014125 2 6 0.000033773 0.000023555 0.000052330 3 6 -0.000013140 -0.000027725 -0.000048280 4 6 0.000105801 0.000164219 0.000036977 5 6 0.000055482 0.000011636 -0.000037636 6 6 -0.000031930 0.000011506 0.000013746 7 1 0.000021288 0.000011873 0.000008997 8 1 -0.000003379 -0.000007474 0.000004398 9 1 0.000008784 -0.000000694 0.000023825 10 6 -0.000068084 -0.000001461 -0.000132222 11 6 -0.000095204 -0.000154256 0.000049331 12 1 -0.000000020 0.000009304 -0.000015552 13 1 -0.000006774 0.000000809 -0.000005862 14 1 0.000005508 -0.000003757 -0.000002169 15 1 -0.000002753 -0.000010392 0.000012191 16 1 0.000002606 0.000010009 0.000054052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164219 RMS 0.000049476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199699 RMS 0.000032367 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.96D-06 DEPred=-3.13D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 2.4000D+00 8.8998D-02 Trust test= 1.27D+00 RLast= 2.97D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00146 0.00897 0.01051 0.01510 0.01732 Eigenvalues --- 0.01832 0.02062 0.02287 0.02477 0.02887 Eigenvalues --- 0.03058 0.04360 0.04692 0.07631 0.08392 Eigenvalues --- 0.09134 0.10348 0.10779 0.10936 0.11010 Eigenvalues --- 0.11511 0.12754 0.14924 0.15196 0.15402 Eigenvalues --- 0.19424 0.25610 0.25725 0.25792 0.26882 Eigenvalues --- 0.27098 0.27214 0.27500 0.27853 0.38204 Eigenvalues --- 0.42195 0.45476 0.49506 0.58171 0.60717 Eigenvalues --- 0.69095 0.80277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.80538981D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35261 -0.35604 0.00343 Iteration 1 RMS(Cart)= 0.01202083 RMS(Int)= 0.00003362 Iteration 2 RMS(Cart)= 0.00005714 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00003 -0.00006 0.00001 -0.00004 2.54494 R2 2.75644 0.00005 0.00002 -0.00006 -0.00004 2.75640 R3 2.05720 0.00001 -0.00001 0.00002 0.00001 2.05721 R4 2.78474 -0.00002 0.00008 -0.00011 -0.00004 2.78470 R5 2.05943 0.00001 0.00000 0.00008 0.00008 2.05952 R6 2.81088 -0.00005 0.00003 -0.00002 0.00001 2.81089 R7 2.53835 -0.00006 -0.00054 -0.00012 -0.00066 2.53769 R8 2.78470 -0.00003 0.00003 -0.00002 0.00001 2.78470 R9 2.53855 -0.00020 0.00007 -0.00026 -0.00019 2.53836 R10 2.54499 0.00004 -0.00006 0.00000 -0.00006 2.54493 R11 2.05941 0.00001 0.00000 0.00008 0.00008 2.05950 R12 2.05720 0.00001 -0.00001 0.00002 0.00001 2.05721 R13 2.04003 0.00000 0.00006 0.00004 0.00010 2.04013 R14 2.04054 0.00001 -0.00004 0.00017 0.00012 2.04067 R15 2.04003 -0.00001 0.00001 0.00001 0.00002 2.04005 R16 2.04058 0.00000 0.00001 0.00007 0.00008 2.04066 A1 2.10602 -0.00002 0.00002 0.00001 0.00003 2.10604 A2 2.12980 0.00001 0.00002 -0.00004 -0.00002 2.12978 A3 2.04737 0.00001 -0.00004 0.00003 -0.00001 2.04736 A4 2.12949 -0.00001 0.00019 0.00039 0.00056 2.13005 A5 2.12224 0.00001 -0.00010 -0.00024 -0.00033 2.12191 A6 2.03141 0.00000 -0.00009 -0.00014 -0.00023 2.03118 A7 2.04114 0.00004 -0.00005 0.00059 0.00051 2.04165 A8 2.09950 0.00003 -0.00003 -0.00054 -0.00055 2.09895 A9 2.14246 -0.00007 0.00009 -0.00004 0.00006 2.14252 A10 2.04140 0.00000 0.00022 0.00046 0.00065 2.04205 A11 2.14210 -0.00002 0.00009 0.00013 0.00024 2.14234 A12 2.09959 0.00001 -0.00031 -0.00057 -0.00087 2.09873 A13 2.12940 0.00000 0.00010 0.00045 0.00054 2.12994 A14 2.03141 -0.00001 -0.00004 -0.00015 -0.00018 2.03123 A15 2.12232 0.00000 -0.00006 -0.00030 -0.00035 2.12197 A16 2.10595 -0.00001 -0.00003 0.00003 -0.00002 2.10593 A17 2.04740 0.00001 -0.00001 0.00003 0.00002 2.04742 A18 2.12983 0.00000 0.00004 -0.00005 0.00000 2.12983 A19 2.15298 0.00003 -0.00028 0.00065 0.00037 2.15334 A20 2.15853 -0.00001 0.00008 0.00011 0.00019 2.15872 A21 1.97167 -0.00002 0.00021 -0.00076 -0.00055 1.97112 A22 2.15314 0.00001 0.00006 0.00011 0.00016 2.15330 A23 2.15861 -0.00002 0.00009 0.00007 0.00017 2.15878 A24 1.97142 0.00001 -0.00015 -0.00018 -0.00033 1.97110 D1 0.00911 0.00000 -0.00001 -0.00027 -0.00028 0.00883 D2 3.13960 0.00000 0.00027 0.00032 0.00060 3.14020 D3 -3.13149 -0.00001 -0.00019 -0.00051 -0.00070 -3.13219 D4 -0.00101 0.00000 0.00009 0.00009 0.00018 -0.00083 D5 0.05351 -0.00001 -0.00093 -0.00393 -0.00486 0.04864 D6 -3.08919 -0.00001 -0.00115 -0.00412 -0.00527 -3.09446 D7 -3.08903 -0.00001 -0.00075 -0.00371 -0.00446 -3.09349 D8 0.05146 -0.00001 -0.00098 -0.00390 -0.00488 0.04658 D9 -0.12552 0.00003 0.00202 0.00889 0.01091 -0.11461 D10 3.00183 0.00002 0.00274 0.00983 0.01257 3.01440 D11 3.02663 0.00003 0.00175 0.00832 0.01007 3.03670 D12 -0.12920 0.00001 0.00247 0.00926 0.01174 -0.11747 D13 0.17726 -0.00004 -0.00304 -0.01315 -0.01619 0.16107 D14 -2.95010 -0.00003 -0.00342 -0.01424 -0.01766 -2.96776 D15 -2.94971 -0.00003 -0.00378 -0.01411 -0.01789 -2.96760 D16 0.20611 -0.00002 -0.00416 -0.01520 -0.01936 0.18676 D17 0.01542 0.00000 -0.00046 -0.00133 -0.00179 0.01363 D18 -3.12244 0.00005 -0.00261 0.00020 -0.00242 -3.12485 D19 -3.14126 -0.00001 0.00031 -0.00034 -0.00003 -3.14129 D20 0.00406 0.00004 -0.00185 0.00120 -0.00065 0.00341 D21 -0.12532 0.00003 0.00225 0.00972 0.01198 -0.11334 D22 3.02701 0.00002 0.00211 0.00883 0.01094 3.03795 D23 3.00241 0.00002 0.00263 0.01078 0.01341 3.01582 D24 -0.12845 0.00001 0.00249 0.00989 0.01238 -0.11607 D25 -3.14030 -0.00001 -0.00026 -0.00036 -0.00062 -3.14092 D26 0.00636 -0.00002 -0.00047 -0.00069 -0.00117 0.00519 D27 0.01599 0.00000 -0.00066 -0.00149 -0.00215 0.01384 D28 -3.12054 0.00000 -0.00087 -0.00182 -0.00269 -3.12323 D29 0.00888 0.00000 -0.00028 -0.00112 -0.00139 0.00749 D30 -3.13156 -0.00001 -0.00004 -0.00092 -0.00096 -3.13252 D31 3.13918 0.00001 -0.00012 -0.00018 -0.00030 3.13888 D32 -0.00126 0.00000 0.00011 0.00002 0.00013 -0.00113 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.042203 0.001800 NO RMS Displacement 0.012022 0.001200 NO Predicted change in Energy=-2.058228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.517453 -1.154207 0.080656 2 6 0 -2.171936 -1.154486 0.137706 3 6 0 -1.388301 0.093321 0.117789 4 6 0 -2.136918 1.356550 -0.119611 5 6 0 -3.608196 1.275226 -0.104622 6 6 0 -4.257773 0.098919 -0.015190 7 1 0 0.491791 -0.848210 0.495693 8 1 0 -4.096480 -2.075777 0.104046 9 1 0 -1.604029 -2.081801 0.210781 10 6 0 -0.061504 0.062539 0.322746 11 6 0 -1.526438 2.529768 -0.354520 12 1 0 -4.146203 2.220057 -0.179409 13 1 0 -5.344709 0.038335 -0.012477 14 1 0 -2.059495 3.452464 -0.527457 15 1 0 -0.453968 2.649518 -0.394412 16 1 0 0.563249 0.943257 0.334878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346725 0.000000 3 C 2.467993 1.473602 0.000000 4 C 2.872262 2.524429 1.487459 0.000000 5 C 2.438178 2.832855 2.524737 1.473601 0.000000 6 C 1.458625 2.438261 2.872557 2.467908 1.346717 7 H 4.042267 2.705070 2.136361 3.485639 4.656099 8 H 1.088627 2.133958 3.469784 3.958633 3.392814 9 H 2.130387 1.089849 2.187771 3.495052 3.922473 10 C 3.671874 2.443218 1.342887 2.485455 3.772569 11 C 4.210129 3.772622 2.485645 1.343245 2.443367 12 H 3.442182 3.922477 3.495333 2.187795 1.089839 13 H 2.183964 3.392914 3.958933 3.469740 2.133979 14 H 4.869996 4.656079 3.485783 2.136630 2.705112 15 H 4.907031 4.207732 2.769381 2.140000 3.452798 16 H 4.595228 3.452629 2.139642 2.769165 4.207650 6 7 8 9 10 6 C 0.000000 7 H 4.869950 0.000000 8 H 2.183926 4.765767 0.000000 9 H 3.442231 2.448547 2.494742 0.000000 10 C 4.210012 1.079588 4.571789 2.643882 0.000000 11 C 3.672106 4.025773 5.294000 4.646735 2.948209 12 H 2.130408 5.601876 4.305462 5.012073 4.646699 13 H 1.088626 5.925279 2.457870 4.305520 5.293885 14 H 4.042414 5.104086 5.925331 5.601833 4.025718 15 H 4.595465 3.731065 5.987049 4.906554 2.713080 16 H 4.906905 1.800090 5.557061 3.723369 1.079875 11 12 13 14 15 11 C 0.000000 12 H 2.643815 0.000000 13 H 4.572026 2.494833 0.000000 14 H 1.079549 2.448330 4.765932 0.000000 15 H 1.079872 3.723341 5.557292 1.800039 0.000000 16 H 2.712762 4.906491 5.986945 3.730754 2.116109 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845962 -0.726701 -0.061246 2 6 0 -0.687891 -1.413447 -0.091613 3 6 0 0.621015 -0.743785 0.007480 4 6 0 0.620864 0.743598 -0.007582 5 6 0 -0.687946 1.413513 0.091043 6 6 0 -1.846012 0.726730 0.061735 7 1 0 1.757241 -2.548635 0.132162 8 1 0 -2.813008 -1.222442 -0.125831 9 1 0 -0.670596 -2.499421 -0.181789 10 6 0 1.745472 -1.469175 0.120409 11 6 0 1.745651 1.469216 -0.120000 12 1 0 -0.670569 2.499579 0.179975 13 1 0 -2.813065 1.222465 0.126262 14 1 0 1.757380 2.548640 -0.131427 15 1 0 2.730791 1.036665 -0.212324 16 1 0 2.730681 -1.036542 0.211624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2101838 2.3565301 1.3652849 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6855301420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000000 0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872990965264E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0035 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 -0.000041046 0.000001518 -0.000025710 2 6 0.000019512 -0.000011001 0.000075341 3 6 -0.000483595 -0.000021248 -0.000140104 4 6 -0.000036723 0.000042505 0.000062024 5 6 0.000048733 0.000017825 -0.000027908 6 6 -0.000015093 -0.000049506 -0.000011210 7 1 0.000000980 0.000010195 0.000005600 8 1 -0.000002154 -0.000008014 0.000005805 9 1 0.000006440 -0.000002801 0.000024735 10 6 0.000479907 -0.000008756 -0.000045859 11 6 0.000038642 0.000029144 0.000006188 12 1 0.000000879 0.000009754 -0.000007469 13 1 -0.000005293 0.000001338 0.000005604 14 1 -0.000002651 -0.000004976 0.000010748 15 1 -0.000005096 -0.000022644 -0.000003073 16 1 -0.000003442 0.000016668 0.000065289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483595 RMS 0.000103781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475130 RMS 0.000060129 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.29D-06 DEPred=-2.06D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 2.4000D+00 1.5021D-01 Trust test= 1.60D+00 RLast= 5.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00044 0.00895 0.01045 0.01545 0.01705 Eigenvalues --- 0.01850 0.02057 0.02293 0.02504 0.02888 Eigenvalues --- 0.03059 0.04153 0.04681 0.07758 0.08431 Eigenvalues --- 0.09220 0.10351 0.10779 0.10936 0.11009 Eigenvalues --- 0.11512 0.12733 0.15059 0.15203 0.15635 Eigenvalues --- 0.19490 0.25607 0.25762 0.25791 0.26948 Eigenvalues --- 0.27120 0.27328 0.27501 0.27954 0.39172 Eigenvalues --- 0.42578 0.45571 0.49794 0.58170 0.62831 Eigenvalues --- 0.69101 1.01966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.60692053D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.83910 -1.86101 0.08502 -0.06311 Iteration 1 RMS(Cart)= 0.03177809 RMS(Int)= 0.00023362 Iteration 2 RMS(Cart)= 0.00039810 RMS(Int)= 0.00006797 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 0.00004 -0.00011 0.00013 0.00006 2.54500 R2 2.75640 0.00001 -0.00013 -0.00023 -0.00029 2.75612 R3 2.05721 0.00001 0.00008 -0.00002 0.00006 2.05727 R4 2.78470 0.00002 -0.00008 -0.00014 -0.00026 2.78445 R5 2.05952 0.00001 0.00022 -0.00001 0.00021 2.05973 R6 2.81089 0.00000 -0.00015 -0.00006 -0.00028 2.81061 R7 2.53769 0.00048 -0.00094 0.00129 0.00035 2.53804 R8 2.78470 -0.00002 -0.00021 -0.00005 -0.00030 2.78440 R9 2.53836 0.00001 0.00000 0.00061 0.00061 2.53898 R10 2.54493 0.00006 -0.00011 0.00013 0.00005 2.54498 R11 2.05950 0.00001 0.00023 0.00000 0.00023 2.05973 R12 2.05721 0.00001 0.00008 -0.00002 0.00006 2.05727 R13 2.04013 -0.00001 0.00025 -0.00029 -0.00004 2.04008 R14 2.04067 0.00001 0.00030 -0.00029 0.00001 2.04068 R15 2.04005 0.00000 -0.00001 -0.00006 -0.00006 2.03999 R16 2.04066 -0.00001 0.00012 -0.00006 0.00006 2.04072 A1 2.10604 -0.00001 0.00006 0.00004 0.00003 2.10607 A2 2.12978 0.00000 -0.00005 -0.00011 -0.00013 2.12965 A3 2.04736 0.00001 -0.00001 0.00007 0.00010 2.04746 A4 2.13005 -0.00002 0.00107 0.00018 0.00109 2.13115 A5 2.12191 0.00001 -0.00064 -0.00019 -0.00075 2.12116 A6 2.03118 0.00000 -0.00042 0.00001 -0.00033 2.03085 A7 2.04165 0.00003 0.00080 0.00086 0.00139 2.04304 A8 2.09895 0.00003 -0.00072 -0.00084 -0.00143 2.09752 A9 2.14252 -0.00007 -0.00006 -0.00001 0.00007 2.14259 A10 2.04205 -0.00001 0.00140 0.00030 0.00142 2.04347 A11 2.14234 -0.00005 0.00025 -0.00022 0.00016 2.14250 A12 2.09873 0.00005 -0.00162 -0.00007 -0.00155 2.09718 A13 2.12994 0.00000 0.00091 0.00035 0.00110 2.13104 A14 2.03123 -0.00001 -0.00029 -0.00010 -0.00032 2.03091 A15 2.12197 0.00001 -0.00060 -0.00024 -0.00076 2.12121 A16 2.10593 0.00001 -0.00006 0.00015 0.00002 2.10596 A17 2.04742 0.00000 0.00009 -0.00001 0.00011 2.04754 A18 2.12983 0.00000 -0.00004 -0.00014 -0.00014 2.12969 A19 2.15334 0.00001 0.00070 -0.00103 -0.00033 2.15301 A20 2.15872 -0.00001 0.00072 -0.00052 0.00019 2.15891 A21 1.97112 0.00000 -0.00141 0.00156 0.00015 1.97127 A22 2.15330 0.00001 0.00020 -0.00013 0.00007 2.15337 A23 2.15878 -0.00002 0.00005 -0.00010 -0.00005 2.15873 A24 1.97110 0.00002 -0.00024 0.00023 -0.00001 1.97108 D1 0.00883 -0.00001 -0.00054 -0.00135 -0.00189 0.00694 D2 3.14020 -0.00001 0.00111 -0.00046 0.00066 3.14086 D3 -3.13219 -0.00001 -0.00131 -0.00104 -0.00235 -3.13454 D4 -0.00083 0.00000 0.00034 -0.00014 0.00020 -0.00062 D5 0.04864 -0.00001 -0.00890 -0.00433 -0.01323 0.03541 D6 -3.09446 0.00000 -0.00972 -0.00363 -0.01335 -3.10782 D7 -3.09349 -0.00002 -0.00817 -0.00463 -0.01280 -3.10629 D8 0.04658 0.00000 -0.00899 -0.00393 -0.01292 0.03367 D9 -0.11461 0.00004 0.02015 0.01063 0.03078 -0.08383 D10 3.01440 0.00001 0.02217 0.01152 0.03369 3.04809 D11 3.03670 0.00003 0.01857 0.00978 0.02836 3.06506 D12 -0.11747 0.00001 0.02059 0.01067 0.03126 -0.08620 D13 0.16107 -0.00004 -0.02989 -0.01415 -0.04404 0.11703 D14 -2.96776 -0.00003 -0.03144 -0.01559 -0.04702 -3.01478 D15 -2.96760 -0.00002 -0.03195 -0.01506 -0.04701 -3.01462 D16 0.18676 -0.00001 -0.03350 -0.01649 -0.05000 0.13676 D17 0.01363 0.00001 -0.00269 -0.00002 -0.00271 0.01092 D18 -3.12485 0.00007 -0.00240 -0.00264 -0.00503 -3.12989 D19 -3.14129 -0.00002 -0.00055 0.00093 0.00037 -3.14092 D20 0.00341 0.00005 -0.00025 -0.00169 -0.00195 0.00146 D21 -0.11334 0.00002 0.02215 0.00937 0.03154 -0.08180 D22 3.03795 0.00002 0.02020 0.00860 0.02881 3.06677 D23 3.01582 0.00001 0.02368 0.01077 0.03445 3.05027 D24 -0.11607 0.00000 0.02173 0.01000 0.03173 -0.08434 D25 -3.14092 0.00000 -0.00012 -0.00007 -0.00020 -3.14112 D26 0.00519 0.00000 -0.00117 -0.00031 -0.00148 0.00371 D27 0.01384 0.00001 -0.00174 -0.00155 -0.00329 0.01055 D28 -3.12323 0.00001 -0.00279 -0.00179 -0.00458 -3.12780 D29 0.00749 0.00001 -0.00266 -0.00001 -0.00267 0.00482 D30 -3.13252 -0.00001 -0.00181 -0.00074 -0.00255 -3.13506 D31 3.13888 0.00001 -0.00061 0.00080 0.00020 3.13908 D32 -0.00113 0.00000 0.00025 0.00007 0.00032 -0.00081 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.107922 0.001800 NO RMS Displacement 0.031779 0.001200 NO Predicted change in Energy=-3.834396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519345 -1.153789 0.097077 2 6 0 -2.174129 -1.153035 0.161452 3 6 0 -1.388597 0.092720 0.115230 4 6 0 -2.137514 1.356563 -0.116981 5 6 0 -3.608494 1.272194 -0.128575 6 6 0 -4.258696 0.096827 -0.031236 7 1 0 0.495869 -0.853185 0.458622 8 1 0 -4.098667 -2.074609 0.137838 9 1 0 -1.607531 -2.079128 0.258071 10 6 0 -0.057395 0.058379 0.290069 11 6 0 -1.527401 2.536003 -0.321586 12 1 0 -4.146597 2.214909 -0.227313 13 1 0 -5.345522 0.035401 -0.045935 14 1 0 -2.060811 3.459174 -0.490643 15 1 0 -0.454844 2.660762 -0.337302 16 1 0 0.571312 0.936287 0.277810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346756 0.000000 3 C 2.468644 1.473467 0.000000 4 C 2.873525 2.525262 1.487312 0.000000 5 C 2.438085 2.832535 2.525577 1.473443 0.000000 6 C 1.458474 2.438176 2.873836 2.468541 1.346745 7 H 4.042651 2.703167 2.136321 3.485543 4.659167 8 H 1.088662 2.133941 3.470203 3.960302 3.392983 9 H 2.130071 1.089961 2.187524 3.496501 3.922334 10 C 3.673105 2.442259 1.343074 2.485531 3.776098 11 C 4.213987 3.776319 2.485902 1.343570 2.442420 12 H 3.441919 3.922349 3.496797 2.187544 1.089962 13 H 2.183929 3.393100 3.960620 3.470134 2.133952 14 H 4.873620 4.659458 3.485967 2.136933 2.703572 15 H 4.912296 4.213045 2.769750 2.140293 3.452130 16 H 4.597234 3.451993 2.139926 2.769519 4.212928 6 7 8 9 10 6 C 0.000000 7 H 4.873230 0.000000 8 H 2.183880 4.764929 0.000000 9 H 3.441969 2.442837 2.494040 0.000000 10 C 4.213744 1.079565 4.572165 2.640622 0.000000 11 C 3.673398 4.023549 5.299078 4.652081 2.945108 12 H 2.130090 5.606800 4.305299 5.012106 4.651869 13 H 1.088660 5.930094 2.457756 4.305372 5.298841 14 H 4.043158 5.102368 5.930481 5.607034 4.023505 15 H 4.597469 3.726281 5.993909 4.914236 2.706280 16 H 4.912146 1.800165 5.558219 3.720279 1.079882 11 12 13 14 15 11 C 0.000000 12 H 2.640488 0.000000 13 H 4.572422 2.494108 0.000000 14 H 1.079515 2.442958 4.765429 0.000000 15 H 1.079903 3.720205 5.558430 1.800030 0.000000 16 H 2.706098 4.914133 5.993775 3.726065 2.098850 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847364 -0.727674 -0.044431 2 6 0 -0.689200 -1.414623 -0.067001 3 6 0 0.620726 -0.743824 0.005280 4 6 0 0.620716 0.743450 -0.005423 5 6 0 -0.688952 1.414783 0.066101 6 6 0 -1.847259 0.728043 0.045192 7 1 0 1.758774 -2.549504 0.096021 8 1 0 -2.814573 -1.225152 -0.091422 9 1 0 -0.672848 -2.502461 -0.133009 10 6 0 1.747500 -1.470027 0.088085 11 6 0 1.748014 1.469845 -0.087450 12 1 0 -0.672291 2.502717 0.130433 13 1 0 -2.814355 1.225742 0.092097 14 1 0 1.759743 2.549265 -0.095588 15 1 0 2.735399 1.037749 -0.154950 16 1 0 2.735064 -1.038195 0.154288 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2136828 2.3563762 1.3628902 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6781142304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872936866770E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0035 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 -0.000023900 0.000035300 -0.000029866 2 6 -0.000046005 -0.000074852 0.000060655 3 6 -0.000406394 -0.000008871 -0.000034894 4 6 0.000048289 0.000287334 -0.000064357 5 6 -0.000047150 0.000002213 0.000025948 6 6 0.000021851 -0.000057418 -0.000037608 7 1 0.000030766 0.000017693 0.000040071 8 1 0.000003646 0.000003314 0.000007908 9 1 -0.000002618 0.000005662 0.000015635 10 6 0.000446718 -0.000042726 -0.000130619 11 6 -0.000022614 -0.000156369 0.000037323 12 1 0.000006433 -0.000004832 0.000002067 13 1 0.000006977 -0.000000193 0.000012187 14 1 -0.000005844 -0.000008760 0.000007673 15 1 -0.000008916 -0.000018723 0.000001542 16 1 -0.000001239 0.000021230 0.000086334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446718 RMS 0.000105524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471584 RMS 0.000065738 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -5.41D-06 DEPred=-3.83D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.4000D+00 3.9725D-01 Trust test= 1.41D+00 RLast= 1.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00027 0.00895 0.01046 0.01558 0.01693 Eigenvalues --- 0.01874 0.02096 0.02301 0.02624 0.02892 Eigenvalues --- 0.03063 0.04188 0.04684 0.07779 0.08410 Eigenvalues --- 0.09204 0.10349 0.10779 0.10936 0.11009 Eigenvalues --- 0.11525 0.12734 0.15087 0.15194 0.15868 Eigenvalues --- 0.19579 0.25604 0.25789 0.25834 0.26927 Eigenvalues --- 0.27108 0.27365 0.27500 0.27931 0.38921 Eigenvalues --- 0.42682 0.45467 0.49830 0.58184 0.62633 Eigenvalues --- 0.69537 0.89937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.47972865D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62645 -0.16791 -1.03568 0.55881 0.01834 Iteration 1 RMS(Cart)= 0.02275836 RMS(Int)= 0.00013136 Iteration 2 RMS(Cart)= 0.00020443 RMS(Int)= 0.00006521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 0.00013 -0.00017 -0.00001 2.54499 R2 2.75612 -0.00003 -0.00020 -0.00012 -0.00026 2.75586 R3 2.05727 0.00000 0.00004 -0.00001 0.00003 2.05730 R4 2.78445 0.00007 -0.00030 0.00024 -0.00009 2.78435 R5 2.05973 0.00000 0.00014 -0.00006 0.00008 2.05981 R6 2.81061 0.00007 -0.00017 0.00032 0.00009 2.81070 R7 2.53804 0.00047 0.00070 0.00007 0.00077 2.53882 R8 2.78440 0.00004 -0.00015 0.00013 -0.00005 2.78435 R9 2.53898 -0.00019 0.00005 -0.00013 -0.00008 2.53890 R10 2.54498 0.00003 0.00011 -0.00014 0.00000 2.54498 R11 2.05973 -0.00001 0.00015 -0.00007 0.00008 2.05981 R12 2.05727 -0.00001 0.00005 -0.00001 0.00003 2.05730 R13 2.04008 0.00001 -0.00010 0.00001 -0.00010 2.03998 R14 2.04068 0.00002 0.00011 -0.00001 0.00010 2.04078 R15 2.03999 -0.00001 -0.00003 0.00002 -0.00001 2.03998 R16 2.04072 -0.00001 0.00007 -0.00002 0.00005 2.04077 A1 2.10607 0.00001 0.00000 0.00010 0.00004 2.10611 A2 2.12965 -0.00001 -0.00011 -0.00003 -0.00011 2.12954 A3 2.04746 0.00000 0.00012 -0.00007 0.00008 2.04753 A4 2.13115 -0.00002 0.00061 0.00004 0.00049 2.13164 A5 2.12116 0.00001 -0.00044 0.00002 -0.00034 2.12082 A6 2.03085 0.00001 -0.00015 -0.00006 -0.00014 2.03071 A7 2.04304 0.00001 0.00124 -0.00010 0.00087 2.04391 A8 2.09752 0.00005 -0.00121 0.00050 -0.00058 2.09694 A9 2.14259 -0.00006 -0.00001 -0.00039 -0.00027 2.14231 A10 2.04347 -0.00003 0.00074 0.00006 0.00053 2.04400 A11 2.14250 -0.00006 0.00013 -0.00031 -0.00005 2.14245 A12 2.09718 0.00009 -0.00085 0.00026 -0.00046 2.09671 A13 2.13104 -0.00001 0.00079 -0.00006 0.00058 2.13162 A14 2.03091 0.00000 -0.00022 -0.00006 -0.00021 2.03070 A15 2.12121 0.00001 -0.00055 0.00012 -0.00036 2.12085 A16 2.10596 0.00003 0.00007 0.00011 0.00013 2.10608 A17 2.04754 -0.00002 0.00008 -0.00010 0.00001 2.04755 A18 2.12969 -0.00001 -0.00015 -0.00002 -0.00014 2.12955 A19 2.15301 0.00005 0.00041 0.00003 0.00045 2.15346 A20 2.15891 -0.00002 -0.00007 -0.00020 -0.00026 2.15864 A21 1.97127 -0.00003 -0.00036 0.00016 -0.00019 1.97108 A22 2.15337 0.00000 0.00006 -0.00005 0.00001 2.15338 A23 2.15873 -0.00002 -0.00001 0.00000 -0.00002 2.15871 A24 1.97108 0.00002 -0.00004 0.00005 0.00001 1.97109 D1 0.00694 -0.00001 -0.00130 -0.00079 -0.00208 0.00486 D2 3.14086 -0.00001 0.00023 -0.00043 -0.00020 3.14066 D3 -3.13454 0.00000 -0.00146 -0.00035 -0.00181 -3.13635 D4 -0.00062 0.00000 0.00006 0.00001 0.00008 -0.00055 D5 0.03541 -0.00001 -0.00899 -0.00073 -0.00972 0.02568 D6 -3.10782 0.00001 -0.00886 -0.00011 -0.00897 -3.11679 D7 -3.10629 -0.00002 -0.00883 -0.00116 -0.00999 -3.11628 D8 0.03367 0.00000 -0.00870 -0.00053 -0.00923 0.02444 D9 -0.08383 0.00002 0.02091 0.00191 0.02283 -0.06100 D10 3.04809 0.00001 0.02268 0.00276 0.02545 3.07354 D11 3.06506 0.00002 0.01946 0.00157 0.02104 3.08611 D12 -0.08620 0.00001 0.02124 0.00242 0.02366 -0.06254 D13 0.11703 -0.00001 -0.02993 -0.00155 -0.03148 0.08555 D14 -3.01478 -0.00002 -0.03227 -0.00167 -0.03394 -3.04872 D15 -3.01462 0.00000 -0.03174 -0.00243 -0.03417 -3.04879 D16 0.13676 -0.00001 -0.03409 -0.00255 -0.03663 0.10013 D17 0.01092 -0.00003 -0.00199 -0.00094 -0.00293 0.00799 D18 -3.12989 0.00008 -0.00070 -0.00075 -0.00145 -3.13133 D19 -3.14092 -0.00004 -0.00010 -0.00004 -0.00015 -3.14107 D20 0.00146 0.00007 0.00119 0.00015 0.00133 0.00279 D21 -0.08180 0.00000 0.02146 0.00014 0.02160 -0.06021 D22 3.06677 0.00000 0.01953 0.00039 0.01992 3.08669 D23 3.05027 0.00000 0.02374 0.00025 0.02399 3.07427 D24 -0.08434 0.00000 0.02181 0.00051 0.02232 -0.06202 D25 -3.14112 0.00001 -0.00037 0.00052 0.00015 -3.14097 D26 0.00371 0.00000 -0.00105 0.00033 -0.00072 0.00299 D27 0.01055 0.00000 -0.00279 0.00040 -0.00239 0.00816 D28 -3.12780 0.00000 -0.00347 0.00021 -0.00326 -3.13107 D29 0.00482 0.00002 -0.00181 0.00104 -0.00078 0.00404 D30 -3.13506 0.00000 -0.00195 0.00038 -0.00157 -3.13663 D31 3.13908 0.00001 0.00022 0.00076 0.00098 3.14006 D32 -0.00081 -0.00001 0.00008 0.00011 0.00019 -0.00062 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.076973 0.001800 NO RMS Displacement 0.022757 0.001200 NO Predicted change in Energy=-1.512830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.520698 -1.153188 0.108479 2 6 0 -2.175779 -1.151763 0.178740 3 6 0 -1.388906 0.092228 0.113371 4 6 0 -2.137933 1.356718 -0.115243 5 6 0 -3.608485 1.270019 -0.145454 6 6 0 -4.259028 0.095255 -0.043213 7 1 0 0.499362 -0.856195 0.431634 8 1 0 -4.100426 -2.073128 0.161800 9 1 0 -1.610234 -2.076547 0.292953 10 6 0 -0.054602 0.055372 0.265752 11 6 0 -1.528160 2.539862 -0.298022 12 1 0 -4.146356 2.211045 -0.260668 13 1 0 -5.345582 0.032957 -0.070317 14 1 0 -2.061581 3.463557 -0.464125 15 1 0 -0.455807 2.667563 -0.296569 16 1 0 0.575853 0.931719 0.237481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.468930 1.473416 0.000000 4 C 2.874320 2.525932 1.487360 0.000000 5 C 2.438056 2.832451 2.526007 1.473416 0.000000 6 C 1.458339 2.438082 2.874391 2.468911 1.346747 7 H 4.043948 2.703275 2.136903 3.485883 4.661354 8 H 1.088677 2.133885 3.470367 3.961309 3.393087 9 H 2.129905 1.090005 2.187424 3.497485 3.922335 10 C 3.674122 2.442159 1.343483 2.485744 3.778167 11 C 4.215930 3.778202 2.485870 1.343526 2.442035 12 H 3.441770 3.922338 3.497545 2.187416 1.090005 13 H 2.183829 3.393117 3.961381 3.470357 2.133887 14 H 4.875575 4.661277 3.485951 2.136895 2.702976 15 H 4.914850 4.215623 2.769671 2.140267 3.451861 16 H 4.598391 3.451931 2.140193 2.769417 4.215421 6 7 8 9 10 6 C 0.000000 7 H 4.875757 0.000000 8 H 2.183820 4.765688 0.000000 9 H 3.441779 2.441083 2.493646 0.000000 10 C 4.215952 1.079512 4.572747 2.639283 0.000000 11 C 3.674054 4.021995 5.301666 4.654807 2.943111 12 H 2.129917 5.609808 4.305197 5.012171 4.654729 13 H 1.088676 5.933457 2.457617 4.305206 5.301690 14 H 4.043686 5.101085 5.933258 5.609781 4.021991 15 H 4.598418 3.722835 5.997291 4.918010 2.701983 16 H 4.914726 1.800051 5.558994 3.719102 1.079933 11 12 13 14 15 11 C 0.000000 12 H 2.639028 0.000000 13 H 4.572651 2.493681 0.000000 14 H 1.079510 2.440588 4.765372 0.000000 15 H 1.079930 3.718850 5.558978 1.800053 0.000000 16 H 2.701806 4.917732 5.997158 3.722702 2.088705 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848073 -0.728422 -0.032593 2 6 0 -0.689820 -1.415394 -0.048894 3 6 0 0.620542 -0.743734 0.003848 4 6 0 0.620535 0.743606 -0.003892 5 6 0 -0.689780 1.415380 0.048548 6 6 0 -1.848055 0.728445 0.032883 7 1 0 1.761145 -2.549557 0.070015 8 1 0 -2.815292 -1.226953 -0.066809 9 1 0 -0.673813 -2.504230 -0.096758 10 6 0 1.749102 -1.470127 0.064266 11 6 0 1.749039 1.470182 -0.064128 12 1 0 -0.673687 2.504240 0.095843 13 1 0 -2.815255 1.227012 0.067138 14 1 0 1.760852 2.549612 -0.069773 15 1 0 2.737563 1.038233 -0.114024 16 1 0 2.737541 -1.037973 0.114135 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157881 2.3560167 1.3615846 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6724886036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000002 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872914879760E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0035 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 -0.000017128 0.000021465 -0.000013119 2 6 -0.000005310 -0.000048480 0.000027048 3 6 0.000013324 -0.000022812 -0.000007802 4 6 -0.000002779 0.000086494 -0.000022360 5 6 -0.000045863 0.000012983 0.000009359 6 6 0.000009058 -0.000033225 -0.000009912 7 1 -0.000006892 -0.000000993 0.000001410 8 1 0.000001633 0.000005073 0.000000779 9 1 0.000000071 0.000008692 0.000001916 10 6 0.000035043 0.000008514 -0.000010414 11 6 0.000017761 -0.000022557 0.000010101 12 1 0.000004258 -0.000005365 0.000002119 13 1 0.000005391 -0.000001177 0.000004317 14 1 -0.000001523 -0.000002201 -0.000002462 15 1 -0.000003893 -0.000006714 0.000005942 16 1 -0.000003151 0.000000304 0.000003076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086494 RMS 0.000019974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047278 RMS 0.000012533 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.20D-06 DEPred=-1.51D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 2.4000D+00 2.8722D-01 Trust test= 1.45D+00 RLast= 9.57D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00016 0.00891 0.01049 0.01570 0.01683 Eigenvalues --- 0.01881 0.02086 0.02294 0.02602 0.02890 Eigenvalues --- 0.03065 0.04292 0.04685 0.07737 0.08408 Eigenvalues --- 0.09237 0.10354 0.10780 0.10936 0.11008 Eigenvalues --- 0.11524 0.12805 0.15071 0.15190 0.15667 Eigenvalues --- 0.19262 0.25603 0.25784 0.25814 0.26922 Eigenvalues --- 0.27103 0.27309 0.27499 0.27934 0.38872 Eigenvalues --- 0.42748 0.45424 0.49708 0.58190 0.62824 Eigenvalues --- 0.70270 0.82470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.26676030D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44830 -0.35534 -0.11506 0.18323 -0.16113 Iteration 1 RMS(Cart)= 0.01425184 RMS(Int)= 0.00006108 Iteration 2 RMS(Cart)= 0.00008027 RMS(Int)= 0.00004109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 -0.00003 0.00002 0.00001 2.54501 R2 2.75586 -0.00001 -0.00013 -0.00005 -0.00014 2.75572 R3 2.05730 -0.00001 0.00002 -0.00001 0.00001 2.05731 R4 2.78435 0.00003 -0.00003 0.00005 0.00000 2.78436 R5 2.05981 -0.00001 0.00006 -0.00004 0.00001 2.05983 R6 2.81070 0.00005 0.00003 0.00011 0.00009 2.81080 R7 2.53882 0.00002 0.00016 -0.00002 0.00013 2.53895 R8 2.78435 0.00004 -0.00004 0.00006 0.00000 2.78435 R9 2.53890 -0.00002 0.00006 -0.00001 0.00006 2.53895 R10 2.54498 0.00002 -0.00002 0.00003 0.00003 2.54501 R11 2.05981 -0.00001 0.00006 -0.00004 0.00002 2.05983 R12 2.05730 -0.00001 0.00001 -0.00001 0.00001 2.05731 R13 2.03998 0.00000 -0.00002 0.00001 -0.00001 2.03997 R14 2.04078 0.00000 0.00002 -0.00001 0.00002 2.04080 R15 2.03998 0.00000 -0.00001 0.00000 -0.00001 2.03997 R16 2.04077 0.00000 0.00003 -0.00001 0.00002 2.04079 A1 2.10611 0.00001 0.00003 0.00005 0.00004 2.10616 A2 2.12954 -0.00001 -0.00005 -0.00002 -0.00005 2.12949 A3 2.04753 -0.00001 0.00002 -0.00003 0.00001 2.04754 A4 2.13164 -0.00001 0.00040 -0.00008 0.00022 2.13185 A5 2.12082 0.00001 -0.00026 0.00010 -0.00012 2.12071 A6 2.03071 0.00000 -0.00013 -0.00001 -0.00009 2.03062 A7 2.04391 0.00001 0.00048 0.00006 0.00038 2.04428 A8 2.09694 0.00001 -0.00039 -0.00017 -0.00048 2.09647 A9 2.14231 -0.00001 -0.00008 0.00011 0.00011 2.14242 A10 2.04400 -0.00001 0.00046 -0.00002 0.00028 2.04428 A11 2.14245 -0.00003 0.00002 -0.00019 -0.00008 2.14236 A12 2.09671 0.00004 -0.00047 0.00020 -0.00019 2.09653 A13 2.13162 -0.00001 0.00039 -0.00006 0.00024 2.13185 A14 2.03070 0.00000 -0.00014 0.00001 -0.00008 2.03062 A15 2.12085 0.00001 -0.00025 0.00005 -0.00015 2.12070 A16 2.10608 0.00002 0.00004 0.00007 0.00007 2.10616 A17 2.04755 -0.00001 0.00001 -0.00004 0.00000 2.04754 A18 2.12955 -0.00001 -0.00006 -0.00003 -0.00007 2.12948 A19 2.15346 -0.00001 0.00004 -0.00011 -0.00008 2.15338 A20 2.15864 0.00000 -0.00006 0.00014 0.00008 2.15872 A21 1.97108 0.00001 0.00003 -0.00002 0.00000 1.97108 A22 2.15338 0.00000 0.00003 -0.00001 0.00002 2.15340 A23 2.15871 -0.00001 0.00002 -0.00005 -0.00003 2.15868 A24 1.97109 0.00001 -0.00005 0.00006 0.00001 1.97111 D1 0.00486 -0.00001 -0.00111 -0.00029 -0.00139 0.00347 D2 3.14066 0.00000 0.00009 -0.00008 0.00001 3.14067 D3 -3.13635 0.00000 -0.00110 -0.00022 -0.00132 -3.13767 D4 -0.00055 0.00000 0.00009 -0.00001 0.00008 -0.00047 D5 0.02568 0.00000 -0.00591 0.00003 -0.00588 0.01981 D6 -3.11679 0.00000 -0.00568 0.00018 -0.00550 -3.12229 D7 -3.11628 0.00000 -0.00591 -0.00003 -0.00595 -3.12222 D8 0.02444 0.00000 -0.00568 0.00011 -0.00557 0.01887 D9 -0.06100 0.00001 0.01378 0.00044 0.01423 -0.04677 D10 3.07354 0.00001 0.01550 0.00024 0.01574 3.08928 D11 3.08611 0.00000 0.01265 0.00024 0.01289 3.09900 D12 -0.06254 0.00000 0.01436 0.00004 0.01440 -0.04814 D13 0.08555 0.00000 -0.01924 -0.00034 -0.01958 0.06597 D14 -3.04872 -0.00001 -0.02074 -0.00052 -0.02125 -3.06997 D15 -3.04879 0.00000 -0.02100 -0.00013 -0.02113 -3.06992 D16 0.10013 -0.00001 -0.02250 -0.00031 -0.02280 0.07732 D17 0.00799 0.00000 -0.00172 0.00000 -0.00172 0.00627 D18 -3.13133 0.00000 -0.00221 -0.00003 -0.00224 -3.13357 D19 -3.14107 0.00000 0.00010 -0.00022 -0.00012 -3.14119 D20 0.00279 0.00000 -0.00039 -0.00024 -0.00064 0.00215 D21 -0.06021 0.00000 0.01339 0.00012 0.01351 -0.04670 D22 3.08669 0.00000 0.01234 0.00003 0.01237 3.09906 D23 3.07427 0.00000 0.01484 0.00029 0.01513 3.08940 D24 -0.06202 0.00000 0.01380 0.00020 0.01400 -0.04802 D25 -3.14097 0.00000 -0.00003 -0.00018 -0.00021 -3.14118 D26 0.00299 0.00000 -0.00063 -0.00015 -0.00078 0.00222 D27 0.00816 0.00000 -0.00158 -0.00036 -0.00193 0.00623 D28 -3.13107 -0.00001 -0.00218 -0.00033 -0.00250 -3.13357 D29 0.00404 0.00001 -0.00070 0.00005 -0.00064 0.00339 D30 -3.13663 0.00000 -0.00094 -0.00010 -0.00104 -3.13768 D31 3.14006 0.00000 0.00041 0.00014 0.00055 3.14061 D32 -0.00062 0.00000 0.00016 -0.00001 0.00015 -0.00046 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.049111 0.001800 NO RMS Displacement 0.014252 0.001200 NO Predicted change in Energy=-4.335220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.521344 -1.152648 0.115591 2 6 0 -2.176619 -1.150729 0.189572 3 6 0 -1.388979 0.092094 0.112278 4 6 0 -2.138196 1.356915 -0.114192 5 6 0 -3.608372 1.268669 -0.156012 6 6 0 -4.259040 0.094237 -0.050602 7 1 0 0.500756 -0.858478 0.415146 8 1 0 -4.101342 -2.071949 0.176555 9 1 0 -1.611663 -2.074486 0.314579 10 6 0 -0.053151 0.053405 0.250861 11 6 0 -1.528797 2.542322 -0.283267 12 1 0 -4.146022 2.208516 -0.281506 13 1 0 -5.345338 0.031195 -0.085378 14 1 0 -2.062244 3.466265 -0.447866 15 1 0 -0.456722 2.671826 -0.270656 16 1 0 0.578711 0.928321 0.211493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346760 0.000000 3 C 2.469084 1.473417 0.000000 4 C 2.874684 2.526267 1.487409 0.000000 5 C 2.438056 2.832460 2.526265 1.473416 0.000000 6 C 1.458265 2.438053 2.874680 2.469085 1.346764 7 H 4.043954 2.702708 2.136917 3.486005 4.662179 8 H 1.088681 2.133864 3.470465 3.961765 3.393132 9 H 2.129850 1.090013 2.187369 3.497941 3.922370 10 C 3.674402 2.441886 1.343554 2.485923 3.779154 11 C 4.216887 3.779136 2.485884 1.343556 2.441929 12 H 3.441705 3.922370 3.497941 2.187369 1.090013 13 H 2.183764 3.393129 3.961761 3.470465 2.133866 14 H 4.876558 4.662192 3.485983 2.136929 2.702798 15 H 4.916065 4.216844 2.769613 2.140286 3.451795 16 H 4.598922 3.451778 2.140309 2.769720 4.216937 6 7 8 9 10 6 C 0.000000 7 H 4.876500 0.000000 8 H 2.183764 4.765369 0.000000 9 H 3.441703 2.439488 2.493503 0.000000 10 C 4.216877 1.079507 4.572800 2.638359 0.000000 11 C 3.674437 4.021480 5.302916 4.656092 2.942367 12 H 2.129851 5.611089 4.305135 5.012224 4.656125 13 H 1.088681 5.934548 2.457508 4.305135 5.302904 14 H 4.044046 5.100702 5.934613 5.611084 4.021478 15 H 4.598914 3.721577 5.998887 4.919742 2.700181 16 H 4.916119 1.800056 5.559292 3.718227 1.079943 11 12 13 14 15 11 C 0.000000 12 H 2.638427 0.000000 13 H 4.572845 2.493502 0.000000 14 H 1.079505 2.439619 4.765481 0.000000 15 H 1.079941 3.718293 5.559301 1.800066 0.000000 16 H 2.700254 4.919863 5.998944 3.721634 2.084323 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848378 -0.728709 -0.025239 2 6 0 -0.690097 -1.415728 -0.037613 3 6 0 0.620499 -0.743679 0.002953 4 6 0 0.620481 0.743719 -0.002987 5 6 0 -0.690130 1.415734 0.037576 6 6 0 -1.848396 0.728681 0.025277 7 1 0 1.761467 -2.549781 0.053967 8 1 0 -2.815614 -1.227692 -0.051664 9 1 0 -0.674233 -2.505006 -0.074352 10 6 0 1.749621 -1.470349 0.049563 11 6 0 1.749634 1.470349 -0.049533 12 1 0 -0.674298 2.505014 0.074257 13 1 0 -2.815643 1.227641 0.051706 14 1 0 1.761540 2.549780 -0.053930 15 1 0 2.738678 1.038398 -0.088029 16 1 0 2.738701 -1.038473 0.088062 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165563 2.3559453 1.3609694 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6696388951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872909433804E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 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 0.000002747 0.000008025 -0.000002323 2 6 -0.000020451 -0.000025306 0.000003245 3 6 0.000038466 -0.000014794 0.000013281 4 6 0.000012781 0.000040447 -0.000010325 5 6 -0.000031318 -0.000005489 -0.000001874 6 6 0.000010206 0.000001165 -0.000001162 7 1 -0.000001100 0.000000101 0.000001723 8 1 0.000000854 0.000002984 0.000000060 9 1 -0.000001784 0.000003092 0.000000174 10 6 -0.000009310 0.000019316 -0.000013648 11 6 0.000006542 -0.000020527 0.000008816 12 1 0.000002502 -0.000002683 0.000000389 13 1 0.000003015 -0.000000389 0.000001121 14 1 -0.000001070 -0.000001343 -0.000000613 15 1 -0.000003350 -0.000003977 0.000001134 16 1 -0.000008732 -0.000000621 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040447 RMS 0.000012413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030917 RMS 0.000008506 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -5.45D-07 DEPred=-4.34D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.95D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00881 0.01048 0.01545 0.01690 Eigenvalues --- 0.01859 0.02067 0.02299 0.02510 0.02889 Eigenvalues --- 0.03057 0.04279 0.04675 0.07741 0.08433 Eigenvalues --- 0.09315 0.10351 0.10778 0.10938 0.11008 Eigenvalues --- 0.11508 0.12914 0.15042 0.15186 0.15590 Eigenvalues --- 0.18719 0.25615 0.25746 0.25790 0.26913 Eigenvalues --- 0.27104 0.27288 0.27499 0.27935 0.38715 Eigenvalues --- 0.42566 0.45379 0.49548 0.58187 0.63228 Eigenvalues --- 0.69689 0.82612 Eigenvalue 1 is 8.99D-05 Eigenvector: D16 D15 D14 D13 D10 1 0.38469 0.35685 0.35531 0.32747 -0.26174 D23 D12 D24 D9 D21 1 -0.25763 -0.24148 -0.23801 -0.23316 -0.23054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.06183950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11775 -0.00428 -0.06941 0.08072 -0.12478 Iteration 1 RMS(Cart)= 0.00729533 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00002106 RMS(Int)= 0.00003059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 0.00000 -0.00002 0.00000 2.54501 R2 2.75572 0.00000 -0.00006 -0.00002 -0.00005 2.75567 R3 2.05731 0.00000 0.00001 0.00000 0.00000 2.05731 R4 2.78436 0.00002 -0.00003 0.00004 0.00000 2.78436 R5 2.05983 0.00000 0.00003 -0.00002 0.00001 2.05983 R6 2.81080 0.00001 0.00001 0.00006 0.00004 2.81084 R7 2.53895 -0.00002 0.00004 -0.00001 0.00003 2.53898 R8 2.78435 0.00002 -0.00002 0.00004 0.00000 2.78436 R9 2.53895 -0.00002 0.00000 0.00002 0.00002 2.53898 R10 2.54501 -0.00001 0.00000 -0.00002 -0.00001 2.54501 R11 2.05983 0.00000 0.00003 -0.00002 0.00001 2.05983 R12 2.05731 0.00000 0.00001 0.00000 0.00000 2.05731 R13 2.03997 0.00000 0.00000 -0.00001 -0.00002 2.03996 R14 2.04080 -0.00001 0.00003 -0.00003 0.00000 2.04080 R15 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R16 2.04079 0.00000 0.00002 -0.00002 0.00000 2.04080 A1 2.10616 0.00001 0.00001 0.00004 0.00003 2.10618 A2 2.12949 0.00000 -0.00003 -0.00001 -0.00002 2.12946 A3 2.04754 0.00000 0.00001 -0.00003 0.00000 2.04754 A4 2.13185 -0.00001 0.00020 -0.00004 0.00009 2.13194 A5 2.12071 0.00000 -0.00013 0.00003 -0.00006 2.12064 A6 2.03062 0.00000 -0.00007 0.00001 -0.00003 2.03059 A7 2.04428 0.00000 0.00027 -0.00001 0.00014 2.04442 A8 2.09647 0.00003 -0.00025 0.00017 -0.00002 2.09645 A9 2.14242 -0.00003 -0.00001 -0.00017 -0.00011 2.14231 A10 2.04428 0.00000 0.00024 0.00002 0.00013 2.04441 A11 2.14236 -0.00002 0.00002 -0.00009 -0.00001 2.14236 A12 2.09653 0.00002 -0.00025 0.00007 -0.00012 2.09641 A13 2.13185 -0.00001 0.00021 -0.00004 0.00009 2.13195 A14 2.03062 0.00000 -0.00007 0.00000 -0.00003 2.03059 A15 2.12070 0.00000 -0.00014 0.00004 -0.00006 2.12065 A16 2.10616 0.00001 0.00002 0.00003 0.00002 2.10618 A17 2.04754 0.00000 0.00001 -0.00003 0.00000 2.04754 A18 2.12948 0.00000 -0.00003 -0.00001 -0.00002 2.12946 A19 2.15338 0.00000 0.00007 -0.00002 0.00005 2.15343 A20 2.15872 -0.00001 0.00001 -0.00011 -0.00010 2.15862 A21 1.97108 0.00001 -0.00008 0.00013 0.00004 1.97113 A22 2.15340 0.00000 0.00003 -0.00003 0.00000 2.15340 A23 2.15868 0.00000 0.00001 -0.00001 0.00000 2.15868 A24 1.97111 0.00000 -0.00004 0.00004 0.00000 1.97110 D1 0.00347 0.00000 -0.00052 -0.00004 -0.00056 0.00291 D2 3.14067 0.00000 0.00008 0.00001 0.00010 3.14077 D3 -3.13767 0.00000 -0.00055 -0.00004 -0.00059 -3.13826 D4 -0.00047 0.00000 0.00005 0.00001 0.00007 -0.00040 D5 0.01981 0.00000 -0.00299 -0.00001 -0.00299 0.01681 D6 -3.12229 0.00000 -0.00291 0.00003 -0.00288 -3.12517 D7 -3.12222 0.00000 -0.00295 0.00000 -0.00296 -3.12518 D8 0.01887 0.00000 -0.00288 0.00003 -0.00285 0.01602 D9 -0.04677 0.00000 0.00698 0.00010 0.00708 -0.03969 D10 3.08928 0.00000 0.00779 0.00024 0.00803 3.09731 D11 3.09900 0.00000 0.00641 0.00004 0.00646 3.10546 D12 -0.04814 0.00000 0.00722 0.00019 0.00741 -0.04073 D13 0.06597 0.00000 -0.00984 -0.00010 -0.00994 0.05603 D14 -3.06997 0.00000 -0.01063 -0.00018 -0.01081 -3.08078 D15 -3.06992 0.00000 -0.01067 -0.00025 -0.01092 -3.08084 D16 0.07732 0.00000 -0.01146 -0.00033 -0.01179 0.06553 D17 0.00627 0.00000 -0.00088 -0.00012 -0.00100 0.00527 D18 -3.13357 0.00000 -0.00095 -0.00027 -0.00122 -3.13479 D19 -3.14119 0.00000 -0.00002 0.00003 0.00001 -3.14118 D20 0.00215 0.00000 -0.00009 -0.00012 -0.00021 0.00194 D21 -0.04670 0.00000 0.00693 0.00007 0.00700 -0.03970 D22 3.09906 0.00000 0.00635 0.00003 0.00638 3.10545 D23 3.08940 0.00000 0.00770 0.00014 0.00784 3.09724 D24 -0.04802 0.00000 0.00712 0.00011 0.00723 -0.04079 D25 -3.14118 0.00000 -0.00009 0.00001 -0.00008 -3.14126 D26 0.00222 0.00000 -0.00038 0.00005 -0.00034 0.00188 D27 0.00623 0.00000 -0.00091 -0.00007 -0.00098 0.00525 D28 -3.13357 0.00000 -0.00120 -0.00003 -0.00123 -3.13480 D29 0.00339 0.00000 -0.00046 -0.00001 -0.00047 0.00293 D30 -3.13768 0.00000 -0.00053 -0.00005 -0.00058 -3.13826 D31 3.14061 0.00000 0.00015 0.00003 0.00018 3.14078 D32 -0.00046 0.00000 0.00007 -0.00001 0.00006 -0.00040 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.025218 0.001800 NO RMS Displacement 0.007295 0.001200 NO Predicted change in Energy=-1.623547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.521703 -1.152335 0.119268 2 6 0 -2.177080 -1.150225 0.195079 3 6 0 -1.388999 0.091932 0.111804 4 6 0 -2.138268 1.356934 -0.113626 5 6 0 -3.608219 1.267950 -0.161450 6 6 0 -4.259004 0.093742 -0.054333 7 1 0 0.501635 -0.859448 0.406689 8 1 0 -4.101896 -2.071247 0.184130 9 1 0 -1.612483 -2.073456 0.325512 10 6 0 -0.052455 0.052466 0.243236 11 6 0 -1.529107 2.543459 -0.275668 12 1 0 -4.145668 2.207187 -0.292293 13 1 0 -5.345149 0.030327 -0.093035 14 1 0 -2.062580 3.467519 -0.439516 15 1 0 -0.457223 2.673870 -0.257346 16 1 0 0.579834 0.926798 0.198148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346760 0.000000 3 C 2.469146 1.473418 0.000000 4 C 2.874815 2.526391 1.487431 0.000000 5 C 2.438046 2.832462 2.526385 1.473418 0.000000 6 C 1.458238 2.438046 2.874810 2.469148 1.346759 7 H 4.044210 2.702747 2.136955 3.485995 4.662563 8 H 1.088683 2.133851 3.470502 3.961933 3.393137 9 H 2.129817 1.090017 2.187355 3.498123 3.922383 10 C 3.674588 2.441888 1.343571 2.485881 3.779501 11 C 4.217262 3.779520 2.485910 1.343569 2.441858 12 H 3.441672 3.922383 3.498117 2.187352 1.090017 13 H 2.183740 3.393136 3.961929 3.470504 2.133851 14 H 4.876918 4.662551 3.486008 2.136938 2.702670 15 H 4.916576 4.217381 2.769635 2.140301 3.451750 16 H 4.599089 3.451755 2.140271 2.769530 4.217284 6 7 8 9 10 6 C 0.000000 7 H 4.876965 0.000000 8 H 2.183741 4.765552 0.000000 9 H 3.441671 2.439241 2.493426 0.000000 10 C 4.217263 1.079499 4.572923 2.638181 0.000000 11 C 3.674566 4.021106 5.303411 4.656637 2.941906 12 H 2.129817 5.611617 4.305101 5.012246 4.656609 13 H 1.088683 5.935175 2.457460 4.305099 5.303412 14 H 4.044134 5.100382 5.935122 5.611618 4.021112 15 H 4.599110 3.720844 5.999556 4.920513 2.699292 16 H 4.916511 1.800077 5.559413 3.718063 1.079944 11 12 13 14 15 11 C 0.000000 12 H 2.638133 0.000000 13 H 4.572894 2.493427 0.000000 14 H 1.079503 2.439132 4.765459 0.000000 15 H 1.079944 3.718015 5.559419 1.800066 0.000000 16 H 2.699209 4.920396 5.999490 3.720784 2.082120 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848541 -0.728784 -0.021443 2 6 0 -0.690282 -1.415871 -0.031890 3 6 0 0.620443 -0.743728 0.002554 4 6 0 0.620468 0.743694 -0.002523 5 6 0 -0.690238 1.415873 0.031906 6 6 0 -1.848519 0.728823 0.021425 7 1 0 1.761869 -2.549789 0.045738 8 1 0 -2.815805 -1.227913 -0.043880 9 1 0 -0.674540 -2.505330 -0.063029 10 6 0 1.749878 -1.470363 0.042032 11 6 0 1.749892 1.470341 -0.042048 12 1 0 -0.674462 2.505331 0.063061 13 1 0 -2.815767 1.227981 0.043851 14 1 0 1.761834 2.549771 -0.045823 15 1 0 2.739153 1.038398 -0.074710 16 1 0 2.739109 -1.038353 0.074710 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170186 2.3558694 1.3607265 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6689342717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907710126E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0035 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 0.000006067 0.000003186 0.000000092 2 6 -0.000010473 -0.000014111 0.000004600 3 6 0.000031475 -0.000006346 0.000000266 4 6 0.000005976 0.000028310 -0.000002608 5 6 -0.000020156 -0.000003542 -0.000003940 6 6 0.000005268 0.000003191 0.000000648 7 1 -0.000001761 -0.000000947 0.000001441 8 1 0.000000486 0.000001788 -0.000000715 9 1 -0.000000121 0.000002800 -0.000000438 10 6 -0.000019932 0.000009972 -0.000005828 11 6 0.000001285 -0.000017725 0.000005468 12 1 0.000001611 -0.000001612 0.000000322 13 1 0.000001773 -0.000000352 0.000000309 14 1 -0.000000651 -0.000000578 0.000000072 15 1 -0.000001597 -0.000002997 0.000000812 16 1 0.000000752 -0.000001037 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031475 RMS 0.000008711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021545 RMS 0.000005066 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.72D-07 DEPred=-1.62D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.05D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00006 0.00872 0.01048 0.01526 0.01693 Eigenvalues --- 0.01870 0.02067 0.02298 0.02514 0.02889 Eigenvalues --- 0.03054 0.04279 0.04673 0.07856 0.08437 Eigenvalues --- 0.09409 0.10352 0.10772 0.10939 0.11008 Eigenvalues --- 0.11481 0.13365 0.15051 0.15185 0.15639 Eigenvalues --- 0.18006 0.25620 0.25720 0.25787 0.26887 Eigenvalues --- 0.27104 0.27297 0.27499 0.27936 0.37961 Eigenvalues --- 0.42508 0.45272 0.49448 0.58191 0.63216 Eigenvalues --- 0.69517 0.81231 Eigenvalue 1 is 5.98D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38371 -0.35666 -0.35556 -0.32851 0.25981 D10 D24 D12 D9 D21 1 0.25934 0.23934 0.23877 0.23302 0.23243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.52022462D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.60118 -0.28017 -0.33571 0.06637 -0.05166 Iteration 1 RMS(Cart)= 0.01040348 RMS(Int)= 0.00003370 Iteration 2 RMS(Cart)= 0.00004280 RMS(Int)= 0.00002358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 0.00001 -0.00003 -0.00001 2.54500 R2 2.75567 0.00000 -0.00009 0.00002 -0.00005 2.75562 R3 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R4 2.78436 0.00001 -0.00001 0.00002 0.00000 2.78435 R5 2.05983 0.00000 0.00002 0.00000 0.00002 2.05985 R6 2.81084 0.00001 0.00004 0.00001 0.00003 2.81087 R7 2.53898 -0.00002 0.00007 -0.00005 0.00002 2.53900 R8 2.78436 0.00001 -0.00001 0.00002 0.00000 2.78435 R9 2.53898 -0.00002 0.00007 -0.00006 0.00001 2.53898 R10 2.54501 -0.00001 0.00001 -0.00003 -0.00001 2.54500 R11 2.05983 0.00000 0.00002 -0.00001 0.00002 2.05985 R12 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R13 2.03996 0.00000 -0.00001 0.00002 0.00000 2.03996 R14 2.04080 0.00000 0.00001 0.00001 0.00002 2.04082 R15 2.03997 0.00000 -0.00001 0.00001 0.00000 2.03996 R16 2.04080 0.00000 0.00001 0.00000 0.00002 2.04081 A1 2.10618 0.00000 0.00003 0.00001 0.00002 2.10620 A2 2.12946 0.00000 -0.00004 0.00001 -0.00002 2.12944 A3 2.04754 0.00000 0.00001 -0.00002 0.00000 2.04754 A4 2.13194 0.00000 0.00017 0.00000 0.00012 2.13206 A5 2.12064 0.00000 -0.00011 0.00001 -0.00007 2.12058 A6 2.03059 0.00000 -0.00006 -0.00001 -0.00005 2.03055 A7 2.04442 0.00000 0.00026 -0.00001 0.00015 2.04457 A8 2.09645 0.00001 -0.00023 0.00000 -0.00019 2.09626 A9 2.14231 -0.00001 -0.00003 0.00002 0.00004 2.14235 A10 2.04441 0.00000 0.00023 0.00001 0.00015 2.04456 A11 2.14236 -0.00001 -0.00002 -0.00004 -0.00001 2.14234 A12 2.09641 0.00001 -0.00020 0.00003 -0.00013 2.09628 A13 2.13195 -0.00001 0.00018 -0.00001 0.00012 2.13206 A14 2.03059 0.00000 -0.00006 -0.00001 -0.00004 2.03055 A15 2.12065 0.00000 -0.00012 0.00002 -0.00007 2.12057 A16 2.10618 0.00000 0.00004 0.00001 0.00002 2.10620 A17 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A18 2.12946 0.00000 -0.00004 0.00001 -0.00002 2.12944 A19 2.15343 0.00000 -0.00002 0.00000 -0.00002 2.15342 A20 2.15862 0.00000 -0.00002 0.00007 0.00005 2.15868 A21 1.97113 0.00000 0.00004 -0.00008 -0.00004 1.97109 A22 2.15340 0.00000 0.00001 0.00001 0.00002 2.15342 A23 2.15868 0.00000 -0.00001 0.00000 -0.00001 2.15867 A24 1.97110 0.00000 0.00000 -0.00001 -0.00001 1.97110 D1 0.00291 0.00000 -0.00085 0.00007 -0.00078 0.00213 D2 3.14077 0.00000 0.00010 0.00008 0.00018 3.14095 D3 -3.13826 0.00000 -0.00087 0.00000 -0.00087 -3.13913 D4 -0.00040 0.00000 0.00007 0.00002 0.00010 -0.00031 D5 0.01681 0.00000 -0.00423 -0.00005 -0.00428 0.01254 D6 -3.12517 0.00000 -0.00405 -0.00010 -0.00416 -3.12932 D7 -3.12518 0.00000 -0.00420 0.00001 -0.00419 -3.12937 D8 0.01602 0.00000 -0.00403 -0.00004 -0.00407 0.01195 D9 -0.03969 0.00000 0.01008 0.00006 0.01014 -0.02954 D10 3.09731 0.00000 0.01125 0.00005 0.01130 3.10862 D11 3.10546 0.00000 0.00918 0.00005 0.00923 3.11469 D12 -0.04073 0.00000 0.01035 0.00004 0.01038 -0.03034 D13 0.05603 0.00000 -0.01407 -0.00020 -0.01427 0.04176 D14 -3.08078 0.00000 -0.01525 -0.00025 -0.01551 -3.09629 D15 -3.08084 0.00000 -0.01527 -0.00019 -0.01546 -3.09630 D16 0.06553 0.00000 -0.01645 -0.00025 -0.01670 0.04884 D17 0.00527 0.00000 -0.00125 -0.00009 -0.00134 0.00393 D18 -3.13479 0.00000 -0.00169 -0.00001 -0.00170 -3.13648 D19 -3.14118 0.00000 -0.00001 -0.00010 -0.00011 -3.14129 D20 0.00194 0.00000 -0.00045 -0.00002 -0.00047 0.00147 D21 -0.03970 0.00000 0.00985 0.00023 0.01008 -0.02962 D22 3.10545 0.00000 0.00900 0.00018 0.00918 3.11463 D23 3.09724 0.00000 0.01100 0.00028 0.01128 3.10852 D24 -0.04079 0.00000 0.01015 0.00023 0.01038 -0.03041 D25 -3.14126 0.00000 -0.00013 0.00007 -0.00006 -3.14132 D26 0.00188 0.00000 -0.00052 0.00006 -0.00046 0.00142 D27 0.00525 0.00000 -0.00134 0.00001 -0.00133 0.00392 D28 -3.13480 0.00000 -0.00173 0.00001 -0.00173 -3.13653 D29 0.00293 0.00000 -0.00061 -0.00010 -0.00072 0.00221 D30 -3.13826 0.00000 -0.00079 -0.00005 -0.00084 -3.13910 D31 3.14078 0.00000 0.00028 -0.00005 0.00023 3.14101 D32 -0.00040 0.00000 0.00010 0.00000 0.00010 -0.00030 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.035840 0.001800 NO RMS Displacement 0.010403 0.001200 NO Predicted change in Energy=-1.415738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522128 -1.151818 0.124545 2 6 0 -2.177656 -1.149369 0.202891 3 6 0 -1.388999 0.091814 0.111016 4 6 0 -2.138391 1.357035 -0.112871 5 6 0 -3.607968 1.266929 -0.169247 6 6 0 -4.258889 0.093031 -0.059626 7 1 0 0.502589 -0.861073 0.394719 8 1 0 -4.102586 -2.070155 0.194994 9 1 0 -1.613519 -2.071770 0.341025 10 6 0 -0.051533 0.051023 0.232384 11 6 0 -1.529674 2.545122 -0.264841 12 1 0 -4.145122 2.205246 -0.307746 13 1 0 -5.344789 0.029009 -0.103906 14 1 0 -2.063203 3.469354 -0.427525 15 1 0 -0.458106 2.676804 -0.238397 16 1 0 0.581609 0.924292 0.179182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.469218 1.473416 0.000000 4 C 2.874967 2.526521 1.487447 0.000000 5 C 2.438036 2.832450 2.526512 1.473416 0.000000 6 C 1.458213 2.438033 2.874958 2.469221 1.346756 7 H 4.044240 2.702522 2.136957 3.486032 4.662953 8 H 1.088686 2.133838 3.470549 3.962130 3.393147 9 H 2.129780 1.090025 2.187329 3.498316 3.922386 10 C 3.674709 2.441764 1.343581 2.485929 3.779942 11 C 4.217684 3.779937 2.485917 1.343571 2.441767 12 H 3.441638 3.922386 3.498310 2.187329 1.090025 13 H 2.183720 3.393144 3.962121 3.470551 2.133837 14 H 4.877343 4.662953 3.486023 2.136950 2.702533 15 H 4.917143 4.217960 2.769626 2.140305 3.451689 16 H 4.599334 3.451692 2.140319 2.769650 4.217981 6 7 8 9 10 6 C 0.000000 7 H 4.877337 0.000000 8 H 2.183721 4.765439 0.000000 9 H 3.441637 2.438563 2.493347 0.000000 10 C 4.217686 1.079501 4.572945 2.637775 0.000000 11 C 3.674708 4.020855 5.303971 4.657231 2.941541 12 H 2.129779 5.612217 4.305068 5.012263 4.657240 13 H 1.088686 5.935714 2.457417 4.305068 5.303973 14 H 4.044248 5.100193 5.935720 5.612214 4.020856 15 H 4.599325 3.720261 6.000307 4.921348 2.698455 16 H 4.917158 1.800063 5.559555 3.717684 1.079953 11 12 13 14 15 11 C 0.000000 12 H 2.637788 0.000000 13 H 4.572946 2.493343 0.000000 14 H 1.079502 2.438586 4.765450 0.000000 15 H 1.079952 3.717696 5.559548 1.800067 0.000000 16 H 2.698474 4.921375 6.000322 3.720277 2.080066 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848673 -0.728936 -0.015992 2 6 0 -0.690401 -1.416026 -0.023751 3 6 0 0.620436 -0.743714 0.001899 4 6 0 0.620436 0.743727 -0.001886 5 6 0 -0.690408 1.416025 0.023789 6 6 0 -1.848676 0.728927 0.015959 7 1 0 1.762085 -2.549867 0.034091 8 1 0 -2.815944 -1.228281 -0.032721 9 1 0 -0.674731 -2.505693 -0.046936 10 6 0 1.750136 -1.470436 0.031323 11 6 0 1.750130 1.470438 -0.031343 12 1 0 -0.674749 2.505690 0.047033 13 1 0 -2.815950 1.228266 0.032681 14 1 0 1.762086 2.549869 -0.034137 15 1 0 2.739657 1.038535 -0.055703 16 1 0 2.739669 -1.038546 0.055701 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174026 2.3558589 1.3604485 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6680295292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906176063E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 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 0.000002800 0.000000573 0.000001180 2 6 -0.000007571 -0.000010439 0.000000575 3 6 0.000020167 -0.000002125 0.000000504 4 6 0.000003339 0.000005564 0.000001805 5 6 -0.000014026 -0.000002084 -0.000003570 6 6 0.000002035 0.000003387 0.000001133 7 1 -0.000001111 -0.000000490 0.000000407 8 1 0.000000401 0.000001508 -0.000000493 9 1 -0.000000797 0.000001765 -0.000000502 10 6 -0.000010093 0.000011035 -0.000001554 11 6 0.000008310 -0.000003473 0.000002413 12 1 0.000001298 -0.000001435 0.000000069 13 1 0.000001530 -0.000000380 -0.000000113 14 1 -0.000000581 -0.000000393 -0.000000363 15 1 -0.000001862 -0.000001624 0.000000491 16 1 -0.000003839 -0.000001388 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020167 RMS 0.000005039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015535 RMS 0.000003870 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.53D-07 DEPred=-1.42D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.35D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00004 0.00878 0.01043 0.01464 0.01695 Eigenvalues --- 0.01827 0.02022 0.02288 0.02476 0.02888 Eigenvalues --- 0.03051 0.04263 0.04667 0.07876 0.08444 Eigenvalues --- 0.09460 0.10337 0.10767 0.10940 0.11005 Eigenvalues --- 0.11449 0.13375 0.14993 0.15180 0.15530 Eigenvalues --- 0.17109 0.25620 0.25683 0.25787 0.26879 Eigenvalues --- 0.27104 0.27297 0.27499 0.27943 0.37578 Eigenvalues --- 0.42424 0.45278 0.49334 0.58194 0.63317 Eigenvalues --- 0.68992 0.79744 Eigenvalue 1 is 4.46D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38396 -0.35627 -0.35595 -0.32826 0.25977 D23 D12 D24 D9 D21 1 0.25942 0.23929 0.23895 0.23254 0.23248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.09424966D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.78394 -0.09497 -0.67470 -0.04186 0.02759 Iteration 1 RMS(Cart)= 0.01287034 RMS(Int)= 0.00004104 Iteration 2 RMS(Cart)= 0.00006547 RMS(Int)= 0.00001806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R2 2.75562 0.00000 -0.00007 0.00001 -0.00004 2.75559 R3 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R4 2.78435 0.00001 0.00000 0.00000 -0.00001 2.78434 R5 2.05985 0.00000 0.00002 0.00000 0.00001 2.05986 R6 2.81087 0.00000 0.00005 -0.00003 0.00000 2.81087 R7 2.53900 -0.00002 0.00002 0.00001 0.00003 2.53903 R8 2.78435 0.00001 0.00000 0.00000 -0.00001 2.78434 R9 2.53898 0.00000 0.00002 0.00002 0.00004 2.53903 R10 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R11 2.05985 0.00000 0.00002 0.00000 0.00001 2.05986 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 -0.00001 0.00001 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04082 A1 2.10620 0.00000 0.00003 0.00000 0.00001 2.10621 A2 2.12944 0.00000 -0.00003 0.00000 -0.00002 2.12943 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A4 2.13206 0.00000 0.00014 0.00000 0.00010 2.13215 A5 2.12058 0.00000 -0.00009 0.00000 -0.00007 2.12051 A6 2.03055 0.00000 -0.00005 0.00000 -0.00003 2.03052 A7 2.04457 0.00000 0.00020 0.00001 0.00013 2.04470 A8 2.09626 0.00001 -0.00015 0.00000 -0.00011 2.09615 A9 2.14235 -0.00001 -0.00004 -0.00001 -0.00001 2.14234 A10 2.04456 0.00000 0.00020 0.00001 0.00013 2.04469 A11 2.14234 -0.00001 -0.00002 -0.00002 0.00000 2.14234 A12 2.09628 0.00001 -0.00018 0.00001 -0.00013 2.09615 A13 2.13206 0.00000 0.00014 0.00000 0.00010 2.13216 A14 2.03055 0.00000 -0.00005 0.00000 -0.00003 2.03052 A15 2.12057 0.00000 -0.00009 0.00000 -0.00006 2.12051 A16 2.10620 0.00000 0.00003 0.00000 0.00001 2.10621 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A18 2.12944 0.00000 -0.00003 0.00001 -0.00002 2.12942 A19 2.15342 0.00000 0.00001 0.00000 0.00001 2.15342 A20 2.15868 0.00000 -0.00001 0.00000 -0.00002 2.15866 A21 1.97109 0.00000 0.00001 0.00001 0.00001 1.97110 A22 2.15342 0.00000 0.00001 -0.00001 0.00001 2.15342 A23 2.15867 0.00000 -0.00001 0.00000 0.00000 2.15867 A24 1.97110 0.00000 -0.00001 0.00001 0.00000 1.97110 D1 0.00213 0.00000 -0.00096 0.00005 -0.00090 0.00122 D2 3.14095 0.00000 0.00022 0.00005 0.00027 3.14122 D3 -3.13913 0.00000 -0.00106 0.00001 -0.00105 -3.14018 D4 -0.00031 0.00000 0.00012 0.00001 0.00013 -0.00018 D5 0.01254 0.00000 -0.00523 -0.00007 -0.00530 0.00724 D6 -3.12932 0.00000 -0.00507 -0.00011 -0.00519 -3.13451 D7 -3.12937 0.00000 -0.00513 -0.00003 -0.00516 -3.13453 D8 0.01195 0.00000 -0.00498 -0.00007 -0.00505 0.00690 D9 -0.02954 0.00000 0.01241 0.00009 0.01249 -0.01705 D10 3.10862 0.00000 0.01392 0.00001 0.01393 3.12255 D11 3.11469 0.00000 0.01129 0.00009 0.01138 3.12606 D12 -0.03034 0.00000 0.01280 0.00002 0.01282 -0.01753 D13 0.04176 0.00000 -0.01745 -0.00021 -0.01766 0.02410 D14 -3.09629 0.00000 -0.01897 -0.00018 -0.01915 -3.11544 D15 -3.09630 0.00000 -0.01901 -0.00014 -0.01914 -3.11544 D16 0.04884 0.00000 -0.02053 -0.00010 -0.02063 0.02821 D17 0.00393 0.00000 -0.00168 0.00001 -0.00167 0.00226 D18 -3.13648 0.00000 -0.00216 -0.00003 -0.00219 -3.13867 D19 -3.14129 0.00000 -0.00008 -0.00007 -0.00015 -3.14144 D20 0.00147 0.00000 -0.00056 -0.00011 -0.00066 0.00081 D21 -0.02962 0.00000 0.01232 0.00021 0.01253 -0.01709 D22 3.11463 0.00000 0.01122 0.00018 0.01141 3.12603 D23 3.10852 0.00000 0.01380 0.00018 0.01398 3.12250 D24 -0.03041 0.00000 0.01270 0.00015 0.01285 -0.01756 D25 -3.14132 0.00000 -0.00011 -0.00002 -0.00013 -3.14145 D26 0.00142 0.00000 -0.00058 -0.00003 -0.00061 0.00081 D27 0.00392 0.00000 -0.00168 0.00002 -0.00166 0.00226 D28 -3.13653 0.00000 -0.00215 0.00001 -0.00214 -3.13867 D29 0.00221 0.00000 -0.00087 -0.00007 -0.00094 0.00127 D30 -3.13910 0.00000 -0.00103 -0.00002 -0.00106 -3.14016 D31 3.14101 0.00000 0.00028 -0.00004 0.00024 3.14125 D32 -0.00030 0.00000 0.00012 0.00001 0.00013 -0.00017 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.044458 0.001800 NO RMS Displacement 0.012870 0.001200 NO Predicted change in Energy=-7.701417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522636 -1.151104 0.131085 2 6 0 -2.178348 -1.148251 0.212525 3 6 0 -1.388982 0.091645 0.110056 4 6 0 -2.138499 1.357132 -0.111912 5 6 0 -3.607540 1.265645 -0.178892 6 6 0 -4.258662 0.092155 -0.066146 7 1 0 0.503746 -0.863031 0.379927 8 1 0 -4.103464 -2.068654 0.208437 9 1 0 -1.614807 -2.069557 0.360132 10 6 0 -0.050479 0.049245 0.218976 11 6 0 -1.530406 2.547092 -0.251424 12 1 0 -4.144237 2.202781 -0.326890 13 1 0 -5.344213 0.027337 -0.117327 14 1 0 -2.064021 3.471517 -0.412705 15 1 0 -0.459317 2.680287 -0.214901 16 1 0 0.583502 0.921233 0.155656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.469281 1.473411 0.000000 4 C 2.875088 2.526616 1.487448 0.000000 5 C 2.438026 2.832435 2.526612 1.473410 0.000000 6 C 1.458193 2.438025 2.875084 2.469282 1.346756 7 H 4.044337 2.702407 2.136974 3.486042 4.663284 8 H 1.088689 2.133830 3.470589 3.962288 3.393157 9 H 2.129748 1.090033 2.187311 3.498467 3.922385 10 C 3.674839 2.441693 1.343597 2.485937 3.780293 11 C 4.218050 3.780296 2.485938 1.343594 2.441691 12 H 3.441610 3.922385 3.498464 2.187310 1.090033 13 H 2.183707 3.393156 3.962284 3.470589 2.133830 14 H 4.877693 4.663286 3.486042 2.136972 2.702404 15 H 4.917641 4.218467 2.769647 2.140327 3.451640 16 H 4.599517 3.451640 2.140325 2.769637 4.218457 6 7 8 9 10 6 C 0.000000 7 H 4.877693 0.000000 8 H 2.183707 4.765430 0.000000 9 H 3.441609 2.438107 2.493276 0.000000 10 C 4.218049 1.079499 4.572997 2.637493 0.000000 11 C 3.674837 4.020611 5.304452 4.657743 2.941207 12 H 2.129747 5.612713 4.305043 5.012274 4.657741 13 H 1.088689 5.936215 2.457389 4.305043 5.304452 14 H 4.044334 5.100000 5.936214 5.612715 4.020612 15 H 4.599519 3.719733 6.000956 4.922076 2.697736 16 H 4.917634 1.800072 5.559665 3.717419 1.079956 11 12 13 14 15 11 C 0.000000 12 H 2.637491 0.000000 13 H 4.572994 2.493274 0.000000 14 H 1.079499 2.438105 4.765426 0.000000 15 H 1.079957 3.717418 5.559665 1.800068 0.000000 16 H 2.697728 4.922066 6.000948 3.719726 2.078233 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848806 -0.729034 -0.009233 2 6 0 -0.690531 -1.416150 -0.013712 3 6 0 0.620409 -0.743724 0.001092 4 6 0 0.620415 0.743722 -0.001085 5 6 0 -0.690522 1.416152 0.013732 6 6 0 -1.848801 0.729042 0.009215 7 1 0 1.762312 -2.549927 0.019699 8 1 0 -2.816091 -1.228542 -0.018894 9 1 0 -0.674950 -2.505989 -0.027098 10 6 0 1.750351 -1.470496 0.018087 11 6 0 1.750357 1.470489 -0.018095 12 1 0 -0.674937 2.505991 0.027150 13 1 0 -2.816084 1.228556 0.018870 14 1 0 1.762321 2.549920 -0.019714 15 1 0 2.740102 1.038617 -0.032158 16 1 0 2.740094 -1.038622 0.032137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177602 2.3558272 1.3602161 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672624779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905194928E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 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 0.000004368 0.000000240 0.000001026 2 6 -0.000008221 -0.000008912 0.000000136 3 6 0.000019665 -0.000000767 0.000002933 4 6 0.000007465 0.000014091 -0.000002322 5 6 -0.000012931 -0.000003180 -0.000001278 6 6 0.000002383 0.000004275 0.000000112 7 1 -0.000000627 -0.000000105 0.000000072 8 1 0.000000430 0.000001414 -0.000000259 9 1 -0.000000633 0.000001745 -0.000000380 10 6 -0.000013423 0.000008540 -0.000003127 11 6 0.000002765 -0.000012663 0.000002728 12 1 0.000001226 -0.000001443 0.000000157 13 1 0.000001463 -0.000000377 -0.000000063 14 1 -0.000000549 -0.000000452 0.000000108 15 1 -0.000001900 -0.000001300 0.000000224 16 1 -0.000001483 -0.000001108 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019665 RMS 0.000005563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015959 RMS 0.000003631 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -9.81D-08 DEPred=-7.70D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.37D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00003 0.00880 0.01027 0.01445 0.01624 Eigenvalues --- 0.01821 0.02004 0.02286 0.02471 0.02888 Eigenvalues --- 0.03053 0.04233 0.04675 0.07646 0.08388 Eigenvalues --- 0.09452 0.10293 0.10763 0.10939 0.10991 Eigenvalues --- 0.11369 0.13428 0.14384 0.15172 0.15230 Eigenvalues --- 0.16361 0.25466 0.25691 0.25778 0.26891 Eigenvalues --- 0.27103 0.27166 0.27499 0.27933 0.36788 Eigenvalues --- 0.42607 0.44904 0.49140 0.58181 0.62220 Eigenvalues --- 0.68568 0.79770 Eigenvalue 1 is 2.81D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38406 -0.35622 -0.35614 -0.32831 0.25983 D10 D24 D12 D21 D9 1 0.25949 0.23917 0.23890 0.23269 0.23243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.66366410D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79441 0.74867 -0.15743 -0.45590 0.07024 Iteration 1 RMS(Cart)= 0.00476548 RMS(Int)= 0.00001486 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54499 R2 2.75559 0.00000 -0.00003 0.00001 -0.00001 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78434 0.00001 0.00000 0.00001 0.00001 2.78435 R5 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R6 2.81087 0.00000 0.00002 0.00000 0.00001 2.81088 R7 2.53903 -0.00002 0.00001 -0.00001 0.00000 2.53903 R8 2.78434 0.00001 0.00000 0.00001 0.00001 2.78435 R9 2.53903 -0.00001 0.00000 0.00000 0.00000 2.53902 R10 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R11 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 A1 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A2 2.12943 0.00000 -0.00001 0.00000 0.00000 2.12942 A3 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A4 2.13215 0.00000 0.00006 -0.00001 0.00002 2.13217 A5 2.12051 0.00000 -0.00004 0.00001 -0.00001 2.12050 A6 2.03052 0.00000 -0.00002 0.00000 -0.00001 2.03051 A7 2.04470 0.00000 0.00008 0.00001 0.00003 2.04473 A8 2.09615 0.00001 -0.00005 0.00000 -0.00002 2.09613 A9 2.14234 -0.00001 -0.00003 -0.00001 -0.00001 2.14233 A10 2.04469 0.00000 0.00008 0.00000 0.00003 2.04472 A11 2.14234 -0.00001 0.00000 -0.00004 -0.00002 2.14233 A12 2.09615 0.00001 -0.00008 0.00004 -0.00001 2.09614 A13 2.13216 0.00000 0.00006 -0.00001 0.00002 2.13218 A14 2.03052 0.00000 -0.00002 0.00000 -0.00001 2.03051 A15 2.12051 0.00000 -0.00004 0.00001 -0.00001 2.12050 A16 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A17 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A18 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00002 -0.00002 0.00000 2.15342 A20 2.15866 0.00000 -0.00001 0.00001 0.00001 2.15867 A21 1.97110 0.00000 -0.00001 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00001 -0.00001 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 -0.00001 0.00000 0.00000 1.97110 D1 0.00122 0.00000 -0.00036 0.00003 -0.00033 0.00089 D2 3.14122 0.00000 0.00008 0.00002 0.00010 3.14132 D3 -3.14018 0.00000 -0.00039 0.00001 -0.00038 -3.14056 D4 -0.00018 0.00000 0.00005 0.00000 0.00005 -0.00013 D5 0.00724 0.00000 -0.00197 0.00001 -0.00196 0.00528 D6 -3.13451 0.00000 -0.00192 0.00000 -0.00192 -3.13642 D7 -3.13453 0.00000 -0.00194 0.00002 -0.00191 -3.13645 D8 0.00690 0.00000 -0.00188 0.00001 -0.00187 0.00503 D9 -0.01705 0.00000 0.00467 -0.00005 0.00462 -0.01243 D10 3.12255 0.00000 0.00527 -0.00010 0.00516 3.12771 D11 3.12606 0.00000 0.00426 -0.00005 0.00421 3.13027 D12 -0.01753 0.00000 0.00485 -0.00010 0.00475 -0.01277 D13 0.02410 0.00000 -0.00658 0.00005 -0.00653 0.01757 D14 -3.11544 0.00000 -0.00716 0.00006 -0.00710 -3.12253 D15 -3.11544 0.00000 -0.00719 0.00010 -0.00709 -3.12253 D16 0.02821 0.00000 -0.00777 0.00012 -0.00766 0.02055 D17 0.00226 0.00000 -0.00065 0.00005 -0.00060 0.00167 D18 -3.13867 0.00000 -0.00078 0.00001 -0.00077 -3.13944 D19 -3.14144 0.00000 -0.00002 0.00000 -0.00002 -3.14146 D20 0.00081 0.00000 -0.00015 -0.00004 -0.00020 0.00061 D21 -0.01709 0.00000 0.00465 -0.00002 0.00463 -0.01246 D22 3.12603 0.00000 0.00423 -0.00002 0.00421 3.13024 D23 3.12250 0.00000 0.00521 -0.00003 0.00518 3.12768 D24 -0.01756 0.00000 0.00480 -0.00003 0.00477 -0.01280 D25 -3.14145 0.00000 -0.00002 -0.00002 -0.00005 -3.14149 D26 0.00081 0.00000 -0.00020 -0.00003 -0.00022 0.00058 D27 0.00226 0.00000 -0.00062 -0.00001 -0.00063 0.00163 D28 -3.13867 0.00000 -0.00080 -0.00001 -0.00081 -3.13948 D29 0.00127 0.00000 -0.00033 -0.00001 -0.00034 0.00093 D30 -3.14016 0.00000 -0.00039 0.00000 -0.00039 -3.14055 D31 3.14125 0.00000 0.00010 -0.00001 0.00010 3.14135 D32 -0.00017 0.00000 0.00004 0.00000 0.00005 -0.00013 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.016474 0.001800 NO RMS Displacement 0.004765 0.001200 NO Predicted change in Energy=-1.814406D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522811 -1.150817 0.133507 2 6 0 -2.178595 -1.147815 0.216092 3 6 0 -1.388973 0.091590 0.109702 4 6 0 -2.138538 1.357176 -0.111566 5 6 0 -3.607366 1.265168 -0.182464 6 6 0 -4.258553 0.091828 -0.068560 7 1 0 0.504145 -0.863748 0.374421 8 1 0 -4.103788 -2.068053 0.213415 9 1 0 -1.615273 -2.068686 0.367204 10 6 0 -0.050123 0.048596 0.214004 11 6 0 -1.530683 2.547789 -0.246454 12 1 0 -4.143873 2.201851 -0.333974 13 1 0 -5.343962 0.026690 -0.122290 14 1 0 -2.064317 3.472293 -0.407222 15 1 0 -0.459794 2.681511 -0.206183 16 1 0 0.584141 0.920101 0.146967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469293 1.473414 0.000000 4 C 2.875118 2.526647 1.487453 0.000000 5 C 2.438027 2.832440 2.526641 1.473413 0.000000 6 C 1.458189 2.438025 2.875112 2.469295 1.346754 7 H 4.044356 2.702380 2.136970 3.486038 4.663360 8 H 1.088688 2.133826 3.470597 3.962325 3.393158 9 H 2.129741 1.090032 2.187307 3.498508 3.922391 10 C 3.674865 2.441679 1.343595 2.485932 3.780372 11 C 4.218131 3.780373 2.485928 1.343592 2.441684 12 H 3.441605 3.922391 3.498503 2.187306 1.090032 13 H 2.183701 3.393156 3.962319 3.470598 2.133826 14 H 4.877780 4.663365 3.486036 2.136969 2.702391 15 H 4.917743 4.218569 2.769629 2.140326 3.451637 16 H 4.599558 3.451633 2.140326 2.769631 4.218569 6 7 8 9 10 6 C 0.000000 7 H 4.877771 0.000000 8 H 2.183701 4.765430 0.000000 9 H 3.441604 2.438003 2.493263 0.000000 10 C 4.218127 1.079499 4.573009 2.637432 0.000000 11 C 3.674869 4.020522 5.304559 4.657850 2.941096 12 H 2.129740 5.612824 4.305035 5.012280 4.657851 13 H 1.088688 5.936325 2.457372 4.305035 5.304555 14 H 4.044367 5.099923 5.936335 5.612826 4.020522 15 H 4.599561 3.719562 6.001093 4.922222 2.697523 16 H 4.917741 1.800070 5.559691 3.717361 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637440 0.000000 13 H 4.573013 2.493261 0.000000 14 H 1.079499 2.438020 4.765442 0.000000 15 H 1.079957 3.717370 5.559695 1.800068 0.000000 16 H 2.697523 4.922226 6.001091 3.719562 2.077758 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848835 -0.729060 -0.006728 2 6 0 -0.690563 -1.416183 -0.009994 3 6 0 0.620403 -0.743725 0.000796 4 6 0 0.620409 0.743727 -0.000795 5 6 0 -0.690556 1.416187 0.010008 6 6 0 -1.848831 0.729068 0.006717 7 1 0 1.762372 -2.549926 0.014345 8 1 0 -2.816125 -1.228603 -0.013769 9 1 0 -0.674998 -2.506061 -0.019751 10 6 0 1.750402 -1.470495 0.013183 11 6 0 1.750414 1.470483 -0.013188 12 1 0 -0.674988 2.506064 0.019791 13 1 0 -2.816118 1.228615 0.013758 14 1 0 1.762398 2.549916 -0.014378 15 1 0 2.740204 1.038605 -0.023425 16 1 0 2.740195 -1.038625 0.023439 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178654 2.3558152 1.3601639 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671770017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904996494E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 1.0035 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 0.000002884 0.000000051 0.000000576 2 6 -0.000005301 -0.000004895 -0.000000411 3 6 0.000010809 -0.000000491 0.000001488 4 6 0.000003594 0.000005531 0.000000212 5 6 -0.000007449 -0.000002089 -0.000001357 6 6 0.000001712 0.000003113 0.000000357 7 1 -0.000000069 -0.000000173 0.000000411 8 1 0.000000185 0.000000755 -0.000000136 9 1 -0.000000351 0.000000929 -0.000000166 10 6 -0.000007046 0.000005504 -0.000001633 11 6 0.000002159 -0.000005537 0.000001131 12 1 0.000000707 -0.000000694 -0.000000022 13 1 0.000000758 -0.000000165 -0.000000120 14 1 -0.000000351 -0.000000173 0.000000282 15 1 -0.000001134 -0.000000903 -0.000000105 16 1 -0.000001108 -0.000000760 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010809 RMS 0.000002976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008474 RMS 0.000002038 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -1.98D-08 DEPred=-1.81D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.99D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00002 0.00879 0.01007 0.01391 0.01623 Eigenvalues --- 0.01824 0.01980 0.02279 0.02462 0.02888 Eigenvalues --- 0.03053 0.04179 0.04673 0.07512 0.08368 Eigenvalues --- 0.09461 0.10150 0.10754 0.10920 0.10954 Eigenvalues --- 0.11240 0.13222 0.13545 0.15160 0.15185 Eigenvalues --- 0.15999 0.25355 0.25694 0.25777 0.26886 Eigenvalues --- 0.27086 0.27125 0.27499 0.27924 0.35913 Eigenvalues --- 0.42533 0.44754 0.48916 0.58167 0.61585 Eigenvalues --- 0.68298 0.78431 Eigenvalue 1 is 1.81D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38319 -0.35638 -0.35570 -0.32889 0.25937 D23 D12 D24 D21 D9 1 0.25933 0.23890 0.23883 0.23327 0.23265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.57807369D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.95734 -0.68752 -0.30808 0.07208 -0.03382 Iteration 1 RMS(Cart)= 0.00787780 RMS(Int)= 0.00001610 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00002 0.00000 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R7 2.53903 -0.00001 0.00000 0.00000 0.00000 2.53903 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 -0.00001 0.00001 0.00000 0.00001 2.53903 R10 2.54500 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A2 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13217 0.00000 0.00004 0.00000 0.00002 2.13219 A5 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A6 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A7 2.04473 0.00000 0.00006 0.00000 0.00003 2.04476 A8 2.09613 0.00001 -0.00004 0.00001 -0.00002 2.09611 A9 2.14233 -0.00001 -0.00002 0.00000 0.00000 2.14232 A10 2.04472 0.00000 0.00006 0.00000 0.00003 2.04476 A11 2.14233 -0.00001 -0.00002 0.00000 0.00000 2.14232 A12 2.09614 0.00000 -0.00004 0.00000 -0.00003 2.09611 A13 2.13218 0.00000 0.00004 0.00000 0.00002 2.13219 A14 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A15 2.12050 0.00000 -0.00003 0.00000 -0.00001 2.12049 A16 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 -0.00001 0.00001 0.00000 2.15867 A21 1.97110 0.00000 0.00000 -0.00001 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00089 0.00000 -0.00055 0.00000 -0.00054 0.00035 D2 3.14132 0.00000 0.00017 0.00000 0.00017 3.14149 D3 -3.14056 0.00000 -0.00064 0.00000 -0.00063 -3.14119 D4 -0.00013 0.00000 0.00008 0.00000 0.00008 -0.00005 D5 0.00528 0.00000 -0.00325 0.00000 -0.00325 0.00203 D6 -3.13642 0.00000 -0.00317 -0.00001 -0.00318 -3.13961 D7 -3.13645 0.00000 -0.00316 0.00000 -0.00316 -3.13961 D8 0.00503 0.00000 -0.00309 -0.00001 -0.00310 0.00194 D9 -0.01243 0.00000 0.00764 -0.00001 0.00764 -0.00479 D10 3.12771 0.00000 0.00854 -0.00001 0.00854 3.13625 D11 3.13027 0.00000 0.00696 0.00000 0.00696 3.13723 D12 -0.01277 0.00000 0.00786 0.00000 0.00786 -0.00492 D13 0.01757 0.00000 -0.01081 0.00000 -0.01080 0.00677 D14 -3.12253 0.00000 -0.01173 0.00002 -0.01172 -3.13425 D15 -3.12253 0.00000 -0.01173 0.00000 -0.01173 -3.13426 D16 0.02055 0.00000 -0.01266 0.00002 -0.01264 0.00791 D17 0.00167 0.00000 -0.00101 -0.00002 -0.00103 0.00063 D18 -3.13944 0.00000 -0.00131 -0.00002 -0.00133 -3.14077 D19 -3.14146 0.00000 -0.00006 -0.00003 -0.00008 -3.14155 D20 0.00061 0.00000 -0.00036 -0.00002 -0.00038 0.00024 D21 -0.01246 0.00000 0.00766 0.00000 0.00767 -0.00480 D22 3.13024 0.00000 0.00697 0.00001 0.00698 3.13723 D23 3.12768 0.00000 0.00857 -0.00001 0.00855 3.13624 D24 -0.01280 0.00000 0.00788 -0.00001 0.00787 -0.00493 D25 -3.14149 0.00000 -0.00008 0.00003 -0.00005 -3.14155 D26 0.00058 0.00000 -0.00037 0.00002 -0.00035 0.00023 D27 0.00163 0.00000 -0.00103 0.00004 -0.00099 0.00064 D28 -3.13948 0.00000 -0.00133 0.00004 -0.00129 -3.14077 D29 0.00093 0.00000 -0.00057 0.00000 -0.00057 0.00035 D30 -3.14055 0.00000 -0.00065 0.00001 -0.00064 -3.14119 D31 3.14135 0.00000 0.00015 -0.00001 0.00015 3.14150 D32 -0.00013 0.00000 0.00008 0.00000 0.00008 -0.00005 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.027205 0.001800 NO RMS Displacement 0.007878 0.001200 NO Predicted change in Energy=-1.536296D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.523087 -1.150314 0.137506 2 6 0 -2.178991 -1.147061 0.221982 3 6 0 -1.388944 0.091501 0.109120 4 6 0 -2.138586 1.357246 -0.110979 5 6 0 -3.607032 1.264375 -0.188362 6 6 0 -4.258341 0.091292 -0.072548 7 1 0 0.504778 -0.864958 0.365357 8 1 0 -4.104321 -2.067011 0.221633 9 1 0 -1.616037 -2.067190 0.378886 10 6 0 -0.049553 0.047496 0.205788 11 6 0 -1.531182 2.548930 -0.238236 12 1 0 -4.143198 2.200297 -0.345682 13 1 0 -5.343500 0.025612 -0.130500 14 1 0 -2.064869 3.473555 -0.398128 15 1 0 -0.460649 2.683518 -0.191808 16 1 0 0.585150 0.918185 0.132571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469307 1.473414 0.000000 4 C 2.875143 2.526667 1.487453 0.000000 5 C 2.438024 2.832438 2.526666 1.473413 0.000000 6 C 1.458186 2.438024 2.875142 2.469307 1.346752 7 H 4.044384 2.702361 2.136974 3.486038 4.663437 8 H 1.088689 2.133824 3.470606 3.962358 3.393159 9 H 2.129733 1.090033 2.187302 3.498540 3.922391 10 C 3.674894 2.441666 1.343595 2.485929 3.780450 11 C 4.218208 3.780451 2.485929 1.343595 2.441664 12 H 3.441599 3.922391 3.498540 2.187302 1.090034 13 H 2.183698 3.393159 3.962357 3.470606 2.133824 14 H 4.877855 4.663437 3.486038 2.136973 2.702359 15 H 4.917849 4.218679 2.769628 2.140328 3.451623 16 H 4.599601 3.451624 2.140328 2.769627 4.218677 6 7 8 9 10 6 C 0.000000 7 H 4.877856 0.000000 8 H 2.183698 4.765437 0.000000 9 H 3.441599 2.437910 2.493248 0.000000 10 C 4.218208 1.079499 4.573022 2.637372 0.000000 11 C 3.674893 4.020459 5.304662 4.657961 2.941012 12 H 2.129733 5.612936 4.305029 5.012283 4.657961 13 H 1.088689 5.936443 2.457364 4.305029 5.304662 14 H 4.044382 5.099872 5.936441 5.612936 4.020459 15 H 4.599600 3.719430 6.001233 4.922381 2.697349 16 H 4.917849 1.800069 5.559718 3.717305 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637370 0.000000 13 H 4.573020 2.493247 0.000000 14 H 1.079499 2.437906 4.765433 0.000000 15 H 1.079958 3.717304 5.559717 1.800069 0.000000 16 H 2.697349 4.922379 6.001233 3.719430 2.077335 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848862 -0.729088 -0.002590 2 6 0 -0.690588 -1.416214 -0.003849 3 6 0 0.620400 -0.743727 0.000308 4 6 0 0.620401 0.743726 -0.000305 5 6 0 -0.690587 1.416214 0.003853 6 6 0 -1.848861 0.729089 0.002587 7 1 0 1.762442 -2.549930 0.005527 8 1 0 -2.816154 -1.228670 -0.005301 9 1 0 -0.675039 -2.506130 -0.007608 10 6 0 1.750458 -1.470497 0.005076 11 6 0 1.750457 1.470497 -0.005079 12 1 0 -0.675038 2.506130 0.007616 13 1 0 -2.816153 1.228671 0.005295 14 1 0 1.762440 2.549930 -0.005529 15 1 0 2.740297 1.038629 -0.009028 16 1 0 2.740297 -1.038628 0.009023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179526 2.3558090 1.3601128 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670596763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904825092E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 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 0.000001923 0.000000250 0.000000189 2 6 -0.000003718 -0.000004063 0.000000454 3 6 0.000007340 -0.000000835 0.000000317 4 6 0.000002520 0.000005918 -0.000000623 5 6 -0.000005715 -0.000001287 -0.000000399 6 6 0.000001024 0.000001487 -0.000000047 7 1 -0.000000385 -0.000000102 -0.000000010 8 1 0.000000193 0.000000619 -0.000000111 9 1 -0.000000287 0.000000758 -0.000000172 10 6 -0.000004016 0.000004046 -0.000000655 11 6 0.000002041 -0.000004683 0.000001013 12 1 0.000000527 -0.000000632 0.000000129 13 1 0.000000630 -0.000000149 0.000000056 14 1 -0.000000208 -0.000000215 -0.000000097 15 1 -0.000000896 -0.000000534 0.000000116 16 1 -0.000000974 -0.000000578 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007340 RMS 0.000002205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005528 RMS 0.000001508 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.71D-08 DEPred=-1.54D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.29D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00002 0.00875 0.00975 0.01298 0.01616 Eigenvalues --- 0.01825 0.01966 0.02267 0.02460 0.02885 Eigenvalues --- 0.03052 0.04035 0.04669 0.07295 0.08341 Eigenvalues --- 0.09417 0.09749 0.10714 0.10834 0.10945 Eigenvalues --- 0.11142 0.12517 0.13523 0.15123 0.15175 Eigenvalues --- 0.15635 0.25252 0.25698 0.25775 0.26881 Eigenvalues --- 0.27068 0.27107 0.27499 0.27923 0.35375 Eigenvalues --- 0.42319 0.44683 0.48705 0.58155 0.61328 Eigenvalues --- 0.68058 0.77390 Eigenvalue 1 is 1.55D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38395 -0.35622 -0.35614 -0.32842 0.25982 D10 D24 D12 D21 D9 1 0.25945 0.23910 0.23879 0.23279 0.23250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.49247927D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10005 0.87055 -0.91946 -0.17129 0.12016 Iteration 1 RMS(Cart)= 0.00480792 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81088 R7 2.53903 -0.00001 -0.00001 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00001 0.00000 0.00000 2.78435 R9 2.53903 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00001 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A6 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00002 0.00000 0.00001 2.04476 A8 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A9 2.14232 0.00000 -0.00002 0.00000 -0.00001 2.14231 A10 2.04476 0.00000 0.00002 0.00000 0.00001 2.04476 A11 2.14232 0.00000 -0.00002 0.00000 -0.00001 2.14231 A12 2.09611 0.00000 0.00000 0.00000 0.00001 2.09611 A13 2.13219 0.00000 0.00001 0.00000 0.00000 2.13219 A14 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00035 0.00000 -0.00033 -0.00001 -0.00034 0.00001 D2 3.14149 0.00000 0.00011 -0.00001 0.00010 3.14159 D3 -3.14119 0.00000 -0.00038 -0.00001 -0.00039 -3.14158 D4 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 D5 0.00203 0.00000 -0.00199 0.00001 -0.00198 0.00005 D6 -3.13961 0.00000 -0.00195 0.00001 -0.00194 -3.14154 D7 -3.13961 0.00000 -0.00193 0.00000 -0.00193 -3.14154 D8 0.00194 0.00000 -0.00189 0.00001 -0.00189 0.00005 D9 -0.00479 0.00000 0.00467 0.00000 0.00467 -0.00012 D10 3.13625 0.00000 0.00522 -0.00001 0.00521 3.14146 D11 3.13723 0.00000 0.00425 0.00000 0.00425 3.14148 D12 -0.00492 0.00000 0.00480 -0.00001 0.00479 -0.00013 D13 0.00677 0.00000 -0.00660 0.00001 -0.00659 0.00017 D14 -3.13425 0.00000 -0.00718 0.00002 -0.00716 -3.14141 D15 -3.13426 0.00000 -0.00717 0.00002 -0.00715 -3.14141 D16 0.00791 0.00000 -0.00774 0.00003 -0.00771 0.00020 D17 0.00063 0.00000 -0.00061 -0.00001 -0.00062 0.00002 D18 -3.14077 0.00000 -0.00079 -0.00001 -0.00080 -3.14157 D19 -3.14155 0.00000 -0.00002 -0.00002 -0.00005 -3.14159 D20 0.00024 0.00000 -0.00021 -0.00002 -0.00023 0.00001 D21 -0.00480 0.00000 0.00469 -0.00001 0.00468 -0.00012 D22 3.13723 0.00000 0.00427 -0.00001 0.00426 3.14148 D23 3.13624 0.00000 0.00524 -0.00002 0.00522 3.14146 D24 -0.00493 0.00000 0.00482 -0.00002 0.00480 -0.00012 D25 -3.14155 0.00000 -0.00005 0.00000 -0.00005 -3.14159 D26 0.00023 0.00000 -0.00023 0.00000 -0.00023 0.00001 D27 0.00064 0.00000 -0.00064 0.00001 -0.00062 0.00002 D28 -3.14077 0.00000 -0.00082 0.00001 -0.00080 -3.14157 D29 0.00035 0.00000 -0.00035 0.00000 -0.00035 0.00001 D30 -3.14119 0.00000 -0.00040 0.00000 -0.00039 -3.14158 D31 3.14150 0.00000 0.00009 0.00000 0.00009 3.14159 D32 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.016614 0.001800 NO RMS Displacement 0.004808 0.001200 NO Predicted change in Energy=-2.624732D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.523248 -1.149992 0.139944 2 6 0 -2.179226 -1.146586 0.225576 3 6 0 -1.388925 0.091450 0.108760 4 6 0 -2.138614 1.357292 -0.110625 5 6 0 -3.606815 1.263889 -0.191962 6 6 0 -4.258194 0.090962 -0.074981 7 1 0 0.505146 -0.865688 0.359817 8 1 0 -4.104646 -2.066344 0.226644 9 1 0 -1.616497 -2.066242 0.386013 10 6 0 -0.049229 0.046831 0.200772 11 6 0 -1.531488 2.549606 -0.233218 12 1 0 -4.142759 2.199336 -0.352821 13 1 0 -5.343192 0.024936 -0.135503 14 1 0 -2.065199 3.474307 -0.392587 15 1 0 -0.461190 2.684696 -0.183016 16 1 0 0.585714 0.917020 0.123785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473416 0.000000 4 C 2.875147 2.526676 1.487455 0.000000 5 C 2.438025 2.832444 2.526675 1.473416 0.000000 6 C 1.458186 2.438025 2.875146 2.469308 1.346751 7 H 4.044394 2.702365 2.136972 3.486033 4.663452 8 H 1.088688 2.133822 3.470606 3.962363 3.393158 9 H 2.129732 1.090032 2.187302 3.498549 3.922397 10 C 3.674900 2.441670 1.343594 2.485922 3.780462 11 C 4.218220 3.780462 2.485921 1.343593 2.441670 12 H 3.441599 3.922397 3.498548 2.187302 1.090032 13 H 2.183695 3.393158 3.962362 3.470606 2.133822 14 H 4.877872 4.663452 3.486032 2.136971 2.702365 15 H 4.917858 4.218687 2.769613 2.140325 3.451627 16 H 4.599605 3.451627 2.140326 2.769613 4.218687 6 7 8 9 10 6 C 0.000000 7 H 4.877872 0.000000 8 H 2.183695 4.765447 0.000000 9 H 3.441599 2.437906 2.493247 0.000000 10 C 4.218220 1.079499 4.573028 2.637371 0.000000 11 C 3.674900 4.020423 5.304678 4.657974 2.940973 12 H 2.129732 5.612953 4.305027 5.012287 4.657975 13 H 1.088688 5.936464 2.457356 4.305027 5.304678 14 H 4.044394 5.099838 5.936464 5.612953 4.020423 15 H 4.599605 3.719369 6.001248 4.922392 2.697283 16 H 4.917858 1.800069 5.559723 3.717304 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637371 0.000000 13 H 4.573029 2.493247 0.000000 14 H 1.079499 2.437906 4.765448 0.000000 15 H 1.079957 3.717305 5.559723 1.800069 0.000000 16 H 2.697283 4.922392 6.001247 3.719368 2.077214 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848867 -0.729093 -0.000065 2 6 0 -0.690596 -1.416222 -0.000098 3 6 0 0.620397 -0.743727 0.000007 4 6 0 0.620398 0.743728 -0.000008 5 6 0 -0.690596 1.416222 0.000097 6 6 0 -1.848867 0.729093 0.000066 7 1 0 1.762465 -2.549919 0.000141 8 1 0 -2.816161 -1.228678 -0.000133 9 1 0 -0.675048 -2.506144 -0.000194 10 6 0 1.750470 -1.470487 0.000129 11 6 0 1.750471 1.470486 -0.000128 12 1 0 -0.675048 2.506144 0.000192 13 1 0 -2.816160 1.228678 0.000135 14 1 0 1.762466 2.549919 -0.000140 15 1 0 2.740313 1.038607 -0.000227 16 1 0 2.740312 -1.038607 0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179848 2.3558017 1.3601048 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670804356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904794830E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 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 0.000000705 0.000000171 -0.000000049 2 6 -0.000001432 -0.000001416 0.000000096 3 6 0.000003427 -0.000000756 0.000000388 4 6 0.000000714 0.000002389 -0.000000278 5 6 -0.000002010 -0.000000487 -0.000000068 6 6 0.000000499 0.000000534 -0.000000030 7 1 -0.000000139 -0.000000058 -0.000000033 8 1 0.000000056 0.000000220 -0.000000011 9 1 -0.000000094 0.000000277 -0.000000036 10 6 -0.000002075 0.000001664 -0.000000267 11 6 0.000000670 -0.000001762 0.000000268 12 1 0.000000192 -0.000000213 0.000000037 13 1 0.000000215 -0.000000048 0.000000022 14 1 -0.000000077 -0.000000074 0.000000019 15 1 -0.000000338 -0.000000211 -0.000000008 16 1 -0.000000314 -0.000000231 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002590 RMS 0.000000585 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.03D-09 DEPred=-2.62D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.01D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00001 0.00862 0.00949 0.01261 0.01617 Eigenvalues --- 0.01823 0.01944 0.02265 0.02450 0.02885 Eigenvalues --- 0.03050 0.03966 0.04669 0.06913 0.08330 Eigenvalues --- 0.08928 0.09521 0.10643 0.10799 0.10944 Eigenvalues --- 0.11096 0.12145 0.13538 0.15101 0.15163 Eigenvalues --- 0.15551 0.25211 0.25699 0.25773 0.26872 Eigenvalues --- 0.27057 0.27103 0.27499 0.27921 0.34844 Eigenvalues --- 0.42283 0.44658 0.48573 0.58150 0.61121 Eigenvalues --- 0.67874 0.76557 Eigenvalue 1 is 1.26D-05 Eigenvector: D16 D15 D14 D13 D10 1 0.38279 0.35651 0.35549 0.32921 -0.25953 D23 D12 D24 D21 D9 1 -0.25891 -0.23903 -0.23849 -0.23336 -0.23298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.47036179D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.86485 -0.81783 -0.22103 0.05397 0.12004 Iteration 1 RMS(Cart)= 0.00215112 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00001 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00001 2.78436 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00001 2.81089 R7 2.53902 0.00000 -0.00001 0.00000 -0.00001 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00001 2.78436 R9 2.53902 0.00000 -0.00001 0.00000 -0.00001 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04753 A4 2.13219 0.00000 -0.00001 0.00000 -0.00001 2.13219 A5 2.12049 0.00000 0.00001 0.00000 0.00001 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00002 0.00000 0.00002 2.09613 A9 2.14231 0.00000 -0.00001 0.00000 -0.00002 2.14230 A10 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A11 2.14231 0.00000 -0.00001 0.00000 -0.00001 2.14230 A12 2.09611 0.00000 0.00002 0.00000 0.00001 2.09613 A13 2.13219 0.00000 -0.00001 0.00000 -0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00001 0.00000 0.00001 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04753 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00001 0.00000 -0.00015 0.00000 -0.00015 -0.00014 D2 3.14159 0.00000 0.00004 0.00000 0.00004 -3.14155 D3 -3.14158 0.00000 -0.00017 0.00000 -0.00018 3.14143 D4 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D5 0.00005 0.00000 -0.00089 0.00000 -0.00089 -0.00084 D6 -3.14154 0.00000 -0.00087 0.00000 -0.00087 3.14078 D7 -3.14154 0.00000 -0.00087 0.00000 -0.00087 3.14078 D8 0.00005 0.00000 -0.00085 0.00000 -0.00084 -0.00080 D9 -0.00012 0.00000 0.00209 0.00000 0.00209 0.00197 D10 3.14146 0.00000 0.00233 0.00000 0.00234 -3.13939 D11 3.14148 0.00000 0.00191 0.00000 0.00190 -3.13980 D12 -0.00013 0.00000 0.00215 0.00000 0.00215 0.00202 D13 0.00017 0.00000 -0.00296 0.00001 -0.00295 -0.00278 D14 -3.14141 0.00000 -0.00321 0.00001 -0.00320 3.13858 D15 -3.14141 0.00000 -0.00320 0.00000 -0.00320 3.13858 D16 0.00020 0.00000 -0.00346 0.00001 -0.00345 -0.00325 D17 0.00002 0.00000 -0.00028 0.00000 -0.00028 -0.00026 D18 -3.14157 0.00000 -0.00036 0.00000 -0.00036 3.14126 D19 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D20 0.00001 0.00000 -0.00010 0.00000 -0.00010 -0.00009 D21 -0.00012 0.00000 0.00209 -0.00001 0.00209 0.00197 D22 3.14148 0.00000 0.00191 0.00000 0.00190 -3.13980 D23 3.14146 0.00000 0.00234 -0.00001 0.00233 -3.13940 D24 -0.00012 0.00000 0.00215 -0.00001 0.00215 0.00202 D25 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D26 0.00001 0.00000 -0.00010 0.00000 -0.00010 -0.00009 D27 0.00002 0.00000 -0.00028 0.00000 -0.00027 -0.00026 D28 -3.14157 0.00000 -0.00036 0.00000 -0.00036 3.14126 D29 0.00001 0.00000 -0.00015 0.00000 -0.00015 -0.00014 D30 -3.14158 0.00000 -0.00018 0.00000 -0.00017 3.14143 D31 3.14159 0.00000 0.00004 0.00000 0.00004 -3.14155 D32 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007436 0.001800 NO RMS Displacement 0.002151 0.001200 NO Predicted change in Energy=-4.819075D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.678 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1657 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4953 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0983 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1562 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7454 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0984 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1657 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4953 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3821 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9356 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.382 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0001 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0006 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0029 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0028 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0029 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0028 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.007 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0079 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0063 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0072 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0098 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0106 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0107 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0115 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0009 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 180.0013 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0004 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0069 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -180.0063 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -180.0077 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.0071 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 180.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0003 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.0009 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 180.0011 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0005 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 180.0006 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -180.0002 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.523248 -1.149992 0.139944 2 6 0 -2.179226 -1.146586 0.225576 3 6 0 -1.388925 0.091450 0.108760 4 6 0 -2.138614 1.357292 -0.110625 5 6 0 -3.606815 1.263889 -0.191962 6 6 0 -4.258194 0.090962 -0.074981 7 1 0 0.505146 -0.865688 0.359817 8 1 0 -4.104646 -2.066344 0.226644 9 1 0 -1.616497 -2.066242 0.386013 10 6 0 -0.049229 0.046831 0.200772 11 6 0 -1.531488 2.549606 -0.233218 12 1 0 -4.142759 2.199336 -0.352821 13 1 0 -5.343192 0.024936 -0.135503 14 1 0 -2.065199 3.474307 -0.392587 15 1 0 -0.461190 2.684696 -0.183016 16 1 0 0.585714 0.917020 0.123785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473416 0.000000 4 C 2.875147 2.526676 1.487455 0.000000 5 C 2.438025 2.832444 2.526675 1.473416 0.000000 6 C 1.458186 2.438025 2.875146 2.469308 1.346751 7 H 4.044394 2.702365 2.136972 3.486033 4.663452 8 H 1.088688 2.133822 3.470606 3.962363 3.393158 9 H 2.129732 1.090032 2.187302 3.498549 3.922397 10 C 3.674900 2.441670 1.343594 2.485922 3.780462 11 C 4.218220 3.780462 2.485921 1.343593 2.441670 12 H 3.441599 3.922397 3.498548 2.187302 1.090032 13 H 2.183695 3.393158 3.962362 3.470606 2.133822 14 H 4.877872 4.663452 3.486032 2.136971 2.702365 15 H 4.917858 4.218687 2.769613 2.140325 3.451627 16 H 4.599605 3.451627 2.140326 2.769613 4.218687 6 7 8 9 10 6 C 0.000000 7 H 4.877872 0.000000 8 H 2.183695 4.765447 0.000000 9 H 3.441599 2.437906 2.493247 0.000000 10 C 4.218220 1.079499 4.573028 2.637371 0.000000 11 C 3.674900 4.020423 5.304678 4.657974 2.940973 12 H 2.129732 5.612953 4.305027 5.012287 4.657975 13 H 1.088688 5.936464 2.457356 4.305027 5.304678 14 H 4.044394 5.099838 5.936464 5.612953 4.020423 15 H 4.599605 3.719369 6.001248 4.922392 2.697283 16 H 4.917858 1.800069 5.559723 3.717304 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637371 0.000000 13 H 4.573029 2.493247 0.000000 14 H 1.079499 2.437906 4.765448 0.000000 15 H 1.079957 3.717305 5.559723 1.800069 0.000000 16 H 2.697283 4.922392 6.001247 3.719368 2.077214 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848867 -0.729093 -0.000065 2 6 0 -0.690596 -1.416222 -0.000098 3 6 0 0.620397 -0.743727 0.000007 4 6 0 0.620398 0.743728 -0.000008 5 6 0 -0.690596 1.416222 0.000097 6 6 0 -1.848867 0.729093 0.000066 7 1 0 1.762465 -2.549919 0.000141 8 1 0 -2.816161 -1.228678 -0.000133 9 1 0 -0.675048 -2.506144 -0.000194 10 6 0 1.750470 -1.470487 0.000129 11 6 0 1.750471 1.470486 -0.000128 12 1 0 -0.675048 2.506144 0.000192 13 1 0 -2.816160 1.228678 0.000135 14 1 0 1.762466 2.549919 -0.000140 15 1 0 2.740313 1.038607 -0.000227 16 1 0 2.740312 -1.038607 0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179848 2.3558017 1.3601048 ********************************************************************** 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) Virtual (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062112 4 C 0.062112 5 C -0.169428 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366009 11 C -0.366009 12 H 0.150736 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062112 4 C 0.062112 5 C -0.018692 6 C 0.007981 10 C -0.051401 11 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670804356D+02 E-N=-3.231311803530D+02 KE=-2.480823576853D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8|CP2215|20-Mar-2018|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-3.5232475255,-1.1499919235,0.139943 7126|C,-2.1792263117,-1.1465862651,0.2255760094|C,-1.3889253681,0.0914 495107,0.1087602959|C,-2.1386143399,1.3572924073,-0.1106253552|C,-3.60 68154001,1.263889452,-0.1919616359|C,-4.2581940972,0.090961965,-0.0749 810778|H,0.5051457875,-0.8656882439,0.3598168735|H,-4.1046459931,-2.06 6343971,0.2266443068|H,-1.6164974448,-2.0662420017,0.3860131095|C,-0.0 492286666,0.0468313591,0.2007720074|C,-1.5314881968,2.549605784,-0.233 2180338|H,-4.1427587611,2.1993356879,-0.3528205975|H,-5.3431917485,0.0 249359293,-0.1355031569|H,-2.065199107,3.4743072358,-0.3925871821|H,-0 .4611903203,2.6846964481,-0.1830159249|H,0.5857143032,0.9170196462,0.1 237846189||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.322e -009|RMSF=9.079e-007|Dipole=-0.0836503,-0.0493135,0.0013149|PG=C01 [X( C8H8)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:26:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5232475255,-1.1499919235,0.1399437126 C,0,-2.1792263117,-1.1465862651,0.2255760094 C,0,-1.3889253681,0.0914495107,0.1087602959 C,0,-2.1386143399,1.3572924073,-0.1106253552 C,0,-3.6068154001,1.263889452,-0.1919616359 C,0,-4.2581940972,0.090961965,-0.0749810778 H,0,0.5051457875,-0.8656882439,0.3598168735 H,0,-4.1046459931,-2.066343971,0.2266443068 H,0,-1.6164974448,-2.0662420017,0.3860131095 C,0,-0.0492286666,0.0468313591,0.2007720074 C,0,-1.5314881968,2.549605784,-0.2332180338 H,0,-4.1427587611,2.1993356879,-0.3528205975 H,0,-5.3431917485,0.0249359293,-0.1355031569 H,0,-2.065199107,3.4743072358,-0.3925871821 H,0,-0.4611903203,2.6846964481,-0.1830159249 H,0,0.5857143032,0.9170196462,0.1237846189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.678 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0067 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3153 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1657 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4953 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.339 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1563 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0983 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7454 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1562 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7454 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0984 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1657 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4953 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3153 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0067 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3821 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6824 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9356 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.382 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6824 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9355 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9994 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9971 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0028 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.007 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9921 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9937 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0072 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0098 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9894 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9893 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0115 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0009 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.9987 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -180.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0004 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.0069 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.9937 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.9923 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.0071 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -180.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 0.0003 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.0009 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -179.9989 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0005 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9994 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9998 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0001 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 -3.523248 -1.149992 0.139944 2 6 0 -2.179226 -1.146586 0.225576 3 6 0 -1.388925 0.091450 0.108760 4 6 0 -2.138614 1.357292 -0.110625 5 6 0 -3.606815 1.263889 -0.191962 6 6 0 -4.258194 0.090962 -0.074981 7 1 0 0.505146 -0.865688 0.359817 8 1 0 -4.104646 -2.066344 0.226644 9 1 0 -1.616497 -2.066242 0.386013 10 6 0 -0.049229 0.046831 0.200772 11 6 0 -1.531488 2.549606 -0.233218 12 1 0 -4.142759 2.199336 -0.352821 13 1 0 -5.343192 0.024936 -0.135503 14 1 0 -2.065199 3.474307 -0.392587 15 1 0 -0.461190 2.684696 -0.183016 16 1 0 0.585714 0.917020 0.123785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473416 0.000000 4 C 2.875147 2.526676 1.487455 0.000000 5 C 2.438025 2.832444 2.526675 1.473416 0.000000 6 C 1.458186 2.438025 2.875146 2.469308 1.346751 7 H 4.044394 2.702365 2.136972 3.486033 4.663452 8 H 1.088688 2.133822 3.470606 3.962363 3.393158 9 H 2.129732 1.090032 2.187302 3.498549 3.922397 10 C 3.674900 2.441670 1.343594 2.485922 3.780462 11 C 4.218220 3.780462 2.485921 1.343593 2.441670 12 H 3.441599 3.922397 3.498548 2.187302 1.090032 13 H 2.183695 3.393158 3.962362 3.470606 2.133822 14 H 4.877872 4.663452 3.486032 2.136971 2.702365 15 H 4.917858 4.218687 2.769613 2.140325 3.451627 16 H 4.599605 3.451627 2.140326 2.769613 4.218687 6 7 8 9 10 6 C 0.000000 7 H 4.877872 0.000000 8 H 2.183695 4.765447 0.000000 9 H 3.441599 2.437906 2.493247 0.000000 10 C 4.218220 1.079499 4.573028 2.637371 0.000000 11 C 3.674900 4.020423 5.304678 4.657974 2.940973 12 H 2.129732 5.612953 4.305027 5.012287 4.657975 13 H 1.088688 5.936464 2.457356 4.305027 5.304678 14 H 4.044394 5.099838 5.936464 5.612953 4.020423 15 H 4.599605 3.719369 6.001248 4.922392 2.697283 16 H 4.917858 1.800069 5.559723 3.717304 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637371 0.000000 13 H 4.573029 2.493247 0.000000 14 H 1.079499 2.437906 4.765448 0.000000 15 H 1.079957 3.717305 5.559723 1.800069 0.000000 16 H 2.697283 4.922392 6.001247 3.719368 2.077214 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848867 -0.729093 -0.000065 2 6 0 -0.690596 -1.416222 -0.000098 3 6 0 0.620397 -0.743727 0.000007 4 6 0 0.620398 0.743728 -0.000008 5 6 0 -0.690596 1.416222 0.000097 6 6 0 -1.848867 0.729093 0.000066 7 1 0 1.762465 -2.549919 0.000141 8 1 0 -2.816161 -1.228678 -0.000133 9 1 0 -0.675048 -2.506144 -0.000194 10 6 0 1.750470 -1.470487 0.000129 11 6 0 1.750471 1.470486 -0.000128 12 1 0 -0.675048 2.506144 0.000192 13 1 0 -2.816160 1.228678 0.000135 14 1 0 1.762466 2.549919 -0.000140 15 1 0 2.740313 1.038607 -0.000227 16 1 0 2.740312 -1.038607 0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179848 2.3558017 1.3601048 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670804356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904794839E-01 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) Virtual (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062112 4 C 0.062112 5 C -0.169428 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366009 11 C -0.366009 12 H 0.150736 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062112 4 C 0.062112 5 C -0.018692 6 C 0.007981 10 C -0.051401 11 C -0.051401 APT charges: 1 1 C -0.153134 2 C -0.193723 3 C 0.072238 4 C 0.072239 5 C -0.193723 6 C -0.153133 7 H 0.221132 8 H 0.178364 9 H 0.172882 10 C -0.463326 11 C -0.463326 12 H 0.172882 13 H 0.178364 14 H 0.221132 15 H 0.165543 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025230 2 C -0.020841 3 C 0.072238 4 C 0.072239 5 C -0.020842 6 C 0.025230 10 C -0.076651 11 C -0.076651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670804356D+02 E-N=-3.231311803573D+02 KE=-2.480823576672D+01 Exact polarizability: 107.319 0.000 101.901 0.000 -0.002 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 -0.001 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8335 -0.1854 -0.0031 0.4723 2.0661 2.1984 Low frequencies --- 5.7694 194.4255 337.1265 Diagonal vibrational polarizability: 2.6905499 2.6604598 10.8005170 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 -- 5.7693 194.4255 337.1265 Red. masses -- 3.1294 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2942 410.9493 419.8452 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3251 2.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5204 553.9561 576.4553 Red. masses -- 4.7292 6.8551 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4047 0.8629 12.3120 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 0.43 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 0.43 15 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 -0.48 16 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9851 707.7360 805.4852 Red. masses -- 1.1188 2.6660 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6037 836.6640 895.7802 Red. masses -- 5.9972 3.4511 1.5249 Frc consts -- 2.3620 1.4233 0.7209 IR Inten -- 1.9301 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 0.07 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 15 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4872 954.1783 958.9132 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9326 2.6767 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 8 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 9 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 14 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7652 1029.2104 1036.7988 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1382 1163.6185 1194.5565 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3481 16.1378 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 0.01 0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 0.01 -0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 8 1 0.03 -0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.58 0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 14 1 0.07 0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0721 1314.9777 1330.1128 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4002 33.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 8 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 9 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 14 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 15 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 16 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6457 1378.1325 1414.9254 Red. masses -- 1.5154 1.7720 6.0125 Frc consts -- 1.6384 1.9829 7.0921 IR Inten -- 2.0686 4.0716 23.3438 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 8 1 -0.15 0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 13 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 14 1 -0.34 0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7554 1748.5708 1748.6518 Red. masses -- 10.1087 9.7326 9.4672 Frc consts -- 17.5330 17.5325 17.0561 IR Inten -- 0.3035 1.3471 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 2 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 3 6 -0.14 0.08 0.00 0.37 -0.31 0.00 0.31 -0.18 0.00 4 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.19 0.00 5 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 6 6 -0.31 -0.30 0.00 -0.11 -0.10 0.00 0.25 0.14 0.00 7 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 8 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 9 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 0.03 -0.11 0.00 10 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 11 6 0.07 0.06 0.00 -0.31 -0.20 0.00 0.28 0.17 0.00 12 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 13 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 14 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 15 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.17 -0.10 0.00 16 1 0.03 0.01 0.00 -0.18 -0.10 0.00 -0.16 -0.09 0.00 34 35 36 A A A Frequencies -- 1766.0088 2726.9563 2727.0285 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9977 4.8004 4.7941 IR Inten -- 0.0368 42.9029 37.5895 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.12 0.00 -0.04 0.46 0.00 -0.04 0.47 0.00 8 1 0.04 0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 9 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 10 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 11 6 0.19 0.12 0.00 -0.04 0.05 0.00 0.04 -0.05 0.00 12 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.04 0.20 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 14 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 0.04 0.47 0.00 15 1 0.10 -0.04 0.00 0.49 -0.18 0.00 -0.49 0.18 0.00 16 1 -0.10 -0.04 0.00 0.49 0.17 0.00 0.49 0.18 0.00 37 38 39 A A A Frequencies -- 2744.9793 2748.5945 2755.6098 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5010 39.1512 98.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 8 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 9 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 13 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 14 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4280 2781.9076 2788.6717 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4056 238.8539 115.2975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 8 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 12 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 13 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 14 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 0.00 15 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 16 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82963 766.083681326.91330 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21798 2.35580 1.36010 Zero-point vibrational energy 325780.8 (Joules/Mol) 77.86347 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.30 279.73 485.05 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.98 1372.85 1379.66 1415.42 1480.80 1491.72 1581.41 1674.19 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.59 2515.80 2515.92 2540.89 3923.48 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090751 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178041 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.483 Vibration 1 0.593 1.987 9.104 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.180937D-41 -41.742472 -96.115593 Total V=0 0.214675D+16 15.331781 35.302731 Vib (Bot) 0.160439D-54 -54.794690 -126.169437 Vib (Bot) 1 0.359176D+02 1.555307 3.581226 Vib (Bot) 2 0.102772D+01 0.011875 0.027342 Vib (Bot) 3 0.551785D+00 -0.258230 -0.594597 Vib (Bot) 4 0.465981D+00 -0.331632 -0.763610 Vib (Bot) 5 0.430215D+00 -0.366315 -0.843471 Vib (Bot) 6 0.418274D+00 -0.378540 -0.871619 Vib (Bot) 7 0.355155D+00 -0.449582 -1.035201 Vib (Bot) 8 0.282217D+00 -0.549416 -1.265078 Vib (Bot) 9 0.265281D+00 -0.576293 -1.326965 Vib (Bot) 10 0.252257D+00 -0.598156 -1.377305 Vib (V=0) 0.190354D+03 2.279563 5.248888 Vib (V=0) 1 0.364210D+02 1.561352 3.595147 Vib (V=0) 2 0.164289D+01 0.215610 0.496459 Vib (V=0) 3 0.124462D+01 0.095039 0.218834 Vib (V=0) 4 0.118348D+01 0.073159 0.168455 Vib (V=0) 5 0.115961D+01 0.064312 0.148083 Vib (V=0) 6 0.115188D+01 0.061409 0.141399 Vib (V=0) 7 0.111330D+01 0.046612 0.107327 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431821 12.507231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000703 0.000000172 -0.000000048 2 6 -0.000001430 -0.000001416 0.000000095 3 6 0.000003426 -0.000000757 0.000000389 4 6 0.000000713 0.000002389 -0.000000279 5 6 -0.000002009 -0.000000486 -0.000000067 6 6 0.000000499 0.000000533 -0.000000030 7 1 -0.000000138 -0.000000058 -0.000000034 8 1 0.000000056 0.000000220 -0.000000011 9 1 -0.000000094 0.000000277 -0.000000037 10 6 -0.000002075 0.000001664 -0.000000269 11 6 0.000000670 -0.000001761 0.000000270 12 1 0.000000192 -0.000000213 0.000000038 13 1 0.000000215 -0.000000048 0.000000022 14 1 -0.000000077 -0.000000074 0.000000020 15 1 -0.000000338 -0.000000212 -0.000000009 16 1 -0.000000314 -0.000000231 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003426 RMS 0.000000908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002590 RMS 0.000000585 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28086 0.37884 Eigenvalues --- 0.38725 0.39903 0.42610 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 87.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A9 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D7 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D8 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D9 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D10 3.14146 0.00000 0.00000 0.00011 0.00011 3.14157 D11 3.14148 0.00000 0.00000 0.00009 0.00009 3.14157 D12 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00002 D13 0.00017 0.00000 0.00000 -0.00014 -0.00014 0.00003 D14 -3.14141 0.00000 0.00000 -0.00015 -0.00015 -3.14156 D15 -3.14141 0.00000 0.00000 -0.00015 -0.00015 -3.14156 D16 0.00020 0.00000 0.00000 -0.00016 -0.00016 0.00004 D17 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D22 3.14148 0.00000 0.00000 0.00009 0.00009 3.14157 D23 3.14146 0.00000 0.00000 0.00011 0.00011 3.14157 D24 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-3.962755D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.678 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1657 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4953 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0983 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1562 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7454 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0984 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1657 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4953 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3821 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9356 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.382 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9999 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9994 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0029 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9972 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9971 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0028 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.007 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9921 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9937 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0072 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0098 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9894 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9893 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0115 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0009 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9987 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -180.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0004 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0069 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.9937 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.9923 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.0071 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -180.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0003 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.0009 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -179.9989 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0005 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9994 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9998 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8|CP2215|20-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.5232475255,-1.1499919235,0.1399437126|C,-2.17 92263117,-1.1465862651,0.2255760094|C,-1.3889253681,0.0914495107,0.108 7602959|C,-2.1386143399,1.3572924073,-0.1106253552|C,-3.6068154001,1.2 63889452,-0.1919616359|C,-4.2581940972,0.090961965,-0.0749810778|H,0.5 051457875,-0.8656882439,0.3598168735|H,-4.1046459931,-2.066343971,0.22 66443068|H,-1.6164974448,-2.0662420017,0.3860131095|C,-0.0492286666,0. 0468313591,0.2007720074|C,-1.5314881968,2.549605784,-0.2332180338|H,-4 .1427587611,2.1993356879,-0.3528205975|H,-5.3431917485,0.0249359293,-0 .1355031569|H,-2.065199107,3.4743072358,-0.3925871821|H,-0.4611903203, 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:26:50 2018.