Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4588. 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 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) freq am1 geom=connectivity -------------------------------------------------------------- 1/10=4,11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=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=700000,71=1,135=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; -------------------- Diels Alder TS OPT 1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31357 0.43902 -0.16252 C -1.12467 1.50544 -0.16252 H -0.68917 -0.58131 -0.16251 H 0.76622 0.55387 -0.16252 H -0.6667 2.49416 -0.16252 C -2.59613 1.50544 -0.16252 C -3.40723 0.43902 -0.16252 H -3.0541 2.49416 -0.16251 H -4.48702 0.55387 -0.16252 H -3.03163 -0.58131 -0.16252 C -1.2169 -1.04526 1.21571 H -0.64612 -0.12029 1.18641 H -0.63788 -1.96458 1.25819 C -2.572 -1.05192 1.20019 H -3.10541 -1.9772 1.13531 H -3.11034 -0.12872 1.253 Add virtual bond connecting atoms C11 and H3 Dist= 2.92D+00. Add virtual bond connecting atoms H12 and C1 Dist= 2.83D+00. Add virtual bond connecting atoms H12 and H3 Dist= 2.70D+00. Add virtual bond connecting atoms C14 and H10 Dist= 2.86D+00. Add virtual bond connecting atoms H16 and C7 Dist= 2.94D+00. The following ModRedundant input section has been read: B 7 14 F B 1 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2178 frozen, calculate D2E/DX2 analyt! ! R5 R(1,12) 1.4977 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.4715 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.547 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4262 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3398 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.1857 frozen, calculate D2E/DX2 analyt! ! R15 R(7,16) 1.5538 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.5132 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0873 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.3552 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.5347 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1845 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 99.371 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 116.2808 calculate D2E/DX2 analytically ! ! A5 A(4,1,12) 105.088 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 117.8912 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 127.2558 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 114.853 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 113.5334 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 127.2558 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 114.853 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.8912 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 121.1845 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 122.5347 calculate D2E/DX2 analytically ! ! A15 A(6,7,16) 100.0878 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 116.2808 calculate D2E/DX2 analytically ! ! A17 A(9,7,16) 103.2177 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 65.864 calculate D2E/DX2 analytically ! ! A19 A(7,10,14) 113.3773 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 96.1258 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.4129 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 116.1534 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 121.9233 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 121.9233 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 117.2929 calculate D2E/DX2 analytically ! ! A26 A(10,14,11) 108.211 calculate D2E/DX2 analytically ! ! A27 A(10,14,15) 93.6066 calculate D2E/DX2 analytically ! ! A28 A(10,14,16) 67.8697 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A32 A(7,16,14) 111.496 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 179.9999 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) 114.0959 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) -65.9041 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -76.3393 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,11) 103.6607 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,11) 108.944 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,11) -125.0388 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) -0.0003 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) 179.9996 calculate D2E/DX2 analytically ! ! D13 D(5,2,6,7) 179.9996 calculate D2E/DX2 analytically ! ! D14 D(5,2,6,8) -0.0004 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -128.4522 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,14) 104.5561 calculate D2E/DX2 analytically ! ! D17 D(2,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,6,7,10) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(2,6,7,16) 67.7192 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(8,6,7,10) 179.9999 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,16) -112.2808 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,14) 78.8429 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,14) -101.1572 calculate D2E/DX2 analytically ! ! D25 D(16,7,10,14) -7.8222 calculate D2E/DX2 analytically ! ! D26 D(6,7,16,14) -110.3108 calculate D2E/DX2 analytically ! ! D27 D(9,7,16,14) 124.0962 calculate D2E/DX2 analytically ! ! D28 D(10,7,16,14) 10.9457 calculate D2E/DX2 analytically ! ! D29 D(7,10,14,11) -104.3981 calculate D2E/DX2 analytically ! ! D30 D(7,10,14,15) 132.1141 calculate D2E/DX2 analytically ! ! D31 D(7,10,14,16) 11.2271 calculate D2E/DX2 analytically ! ! D32 D(13,11,12,1) 92.1975 calculate D2E/DX2 analytically ! ! D33 D(14,11,12,1) -87.8026 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,10) -0.7732 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,15) 104.7917 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,16) -75.2083 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,10) 68.5647 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 174.1296 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -5.8704 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,10) -111.4355 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -5.8706 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 174.1294 calculate D2E/DX2 analytically ! ! D43 D(10,14,16,7) -7.7243 calculate D2E/DX2 analytically ! ! D44 D(11,14,16,7) 91.2155 calculate D2E/DX2 analytically ! ! D45 D(15,14,16,7) -88.7845 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313569 0.439016 -0.162517 2 6 0 -1.124666 1.505437 -0.162519 3 1 0 -0.689167 -0.581312 -0.162512 4 1 0 0.766221 0.553866 -0.162520 5 1 0 -0.666702 2.494161 -0.162523 6 6 0 -2.596134 1.505437 -0.162517 7 6 0 -3.407231 0.439016 -0.162519 8 1 0 -3.054098 2.494161 -0.162513 9 1 0 -4.487021 0.553866 -0.162517 10 1 0 -3.031633 -0.581312 -0.162524 11 6 0 -1.216901 -1.045260 1.215715 12 1 0 -0.646120 -0.120292 1.186407 13 1 0 -0.637883 -1.964579 1.258195 14 6 0 -2.571996 -1.051918 1.200194 15 1 0 -3.105415 -1.977204 1.135312 16 1 0 -3.110341 -0.128719 1.253003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339825 0.000000 3 H 1.087264 2.131708 0.000000 4 H 1.085881 2.116823 1.845747 0.000000 5 H 2.085264 1.089636 3.075555 2.412056 0.000000 6 C 2.519396 1.471468 2.826844 3.494412 2.168014 7 C 3.093662 2.519396 2.903264 4.175032 3.425510 8 H 3.425510 2.168014 3.879618 4.284808 2.387396 9 H 4.175032 3.494412 3.963877 5.253242 4.284808 10 H 2.903264 2.826844 2.342466 3.963877 3.879618 11 C 2.217794 2.900706 1.547017 2.896465 3.837937 12 H 1.497669 2.166011 1.426175 2.066108 2.942007 13 H 2.810849 3.781058 1.983549 3.214422 4.679705 14 C 3.029911 3.239107 2.371388 3.947053 4.249920 15 H 3.913679 4.211475 3.077518 4.804191 5.255930 16 H 3.185586 2.935486 2.840882 4.182985 3.854165 6 7 8 9 10 6 C 0.000000 7 C 1.339825 0.000000 8 H 1.089636 2.085264 0.000000 9 H 2.116823 1.085881 2.412056 0.000000 10 H 2.131708 1.087264 3.075555 1.845747 0.000000 11 C 3.210586 2.983312 4.219278 3.892353 2.325520 12 H 2.874917 3.123486 3.801751 4.126331 2.778997 13 H 4.230152 3.932555 5.266581 4.814235 3.108362 14 C 2.897866 2.185747 3.829369 2.846550 1.513188 15 H 3.751335 2.759271 4.656188 3.162201 1.907443 16 H 2.222290 1.553760 2.980998 2.089226 1.488204 11 12 13 14 15 11 C 0.000000 12 H 1.087297 0.000000 13 H 1.087297 1.845702 0.000000 14 C 1.355200 2.139419 2.139418 0.000000 15 H 2.107479 3.082022 2.470623 1.070000 0.000000 16 H 2.103938 2.465136 3.079523 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497113 -1.524444 0.340831 2 6 0 -1.386587 -0.646129 -0.141386 3 1 0 0.438282 -1.216252 0.801480 4 1 0 -0.678408 -2.593858 0.289632 5 1 0 -2.299894 -1.038522 -0.587709 6 6 0 -1.278791 0.821385 -0.142310 7 6 0 -0.270484 1.560906 0.338894 8 1 0 -2.124998 1.342459 -0.589214 9 1 0 -0.293574 2.645268 0.286337 10 1 0 0.609877 1.119920 0.800023 11 6 0 1.510584 -0.766502 -0.218889 12 1 0 0.632542 -1.274571 -0.610199 13 1 0 2.305303 -1.405218 0.158838 14 6 0 1.608786 0.585041 -0.202884 15 1 0 2.441946 1.058997 0.272626 16 1 0 0.850558 1.180239 -0.667351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4192739 3.7203076 2.1454215 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8207642818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.265009880034 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0123 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.11D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.58D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.70D-05 Max=6.36D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.13D-05 Max=7.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.34D-07 Max=2.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.41D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.22D-09 Max=7.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40955 -1.19468 -1.17896 -0.88389 -0.85543 Alpha occ. eigenvalues -- -0.66795 -0.63519 -0.58260 -0.56652 -0.52283 Alpha occ. eigenvalues -- -0.51152 -0.46195 -0.45264 -0.44092 -0.41557 Alpha occ. eigenvalues -- -0.33187 -0.31719 Alpha virt. eigenvalues -- 0.01585 0.04201 0.08251 0.14355 0.14654 Alpha virt. eigenvalues -- 0.14990 0.15231 0.16424 0.17204 0.18502 Alpha virt. eigenvalues -- 0.18979 0.20164 0.20471 0.20782 0.20840 Alpha virt. eigenvalues -- 0.21068 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221856 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158963 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850441 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.883317 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.882407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163749 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.218009 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.882311 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883194 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842593 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888419 0.000000 0.000000 0.000000 14 C 0.000000 4.249603 0.000000 0.000000 15 H 0.000000 0.000000 0.888665 0.000000 16 H 0.000000 0.000000 0.000000 0.853045 Mulliken charges: 1 1 C -0.221856 2 C -0.158963 3 H 0.149559 4 H 0.116683 5 H 0.117593 6 C -0.163749 7 C -0.218009 8 H 0.117689 9 H 0.116806 10 H 0.150397 11 C -0.283822 12 H 0.157407 13 H 0.111581 14 C -0.249603 15 H 0.111335 16 H 0.146955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044385 2 C -0.041370 6 C -0.046060 7 C 0.049194 11 C -0.014835 14 C 0.008687 APT charges: 1 1 C -0.221856 2 C -0.158963 3 H 0.149559 4 H 0.116683 5 H 0.117593 6 C -0.163749 7 C -0.218009 8 H 0.117689 9 H 0.116806 10 H 0.150397 11 C -0.283822 12 H 0.157407 13 H 0.111581 14 C -0.249603 15 H 0.111335 16 H 0.146955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044385 2 C -0.041370 6 C -0.046060 7 C 0.049194 11 C -0.014835 14 C 0.008687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= -0.0053 Z= 0.1608 Tot= 0.2780 N-N= 1.428207642818D+02 E-N=-2.407641935473D+02 KE=-2.148882964196D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.365 0.902 63.260 10.069 -0.479 14.624 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 0.017729352 0.055236741 -0.063497636 2 6 -0.028795912 0.006736209 -0.011008570 3 1 0.008775252 -0.014904565 -0.070097647 4 1 0.011053065 0.000644776 -0.000932553 5 1 0.001183631 0.011020600 0.001195118 6 6 0.028179071 0.004692776 -0.009755270 7 6 -0.015556206 0.057494202 -0.062128605 8 1 -0.001175361 0.010992202 0.001235106 9 1 -0.010773506 0.000421027 -0.000688689 10 1 -0.008021262 -0.011898021 -0.071551752 11 6 -0.054942275 -0.054553849 0.066509798 12 1 0.004155910 0.003794825 0.079816502 13 1 0.004574607 -0.008818458 -0.000771791 14 6 0.073399953 -0.053383469 0.067360527 15 1 -0.014466546 -0.019367580 0.003631105 16 1 -0.015319775 0.011892584 0.070684357 ------------------------------------------------------------------- Cartesian Forces: Max 0.079816502 RMS 0.036344202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056537556 RMS 0.015084297 Search for a local minimum. Step number 1 out of a maximum of 100 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 --- 0.00502 0.00905 0.01063 0.01383 0.01486 Eigenvalues --- 0.01584 0.01739 0.01885 0.01947 0.02139 Eigenvalues --- 0.02460 0.02759 0.02908 0.03261 0.03485 Eigenvalues --- 0.04414 0.05280 0.05913 0.06680 0.07363 Eigenvalues --- 0.07506 0.08879 0.10685 0.12036 0.12322 Eigenvalues --- 0.14400 0.23691 0.24867 0.26207 0.27548 Eigenvalues --- 0.35997 0.37737 0.38163 0.38564 0.38632 Eigenvalues --- 0.41099 0.43442 0.68224 0.72097 0.78708 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.03270817D-02 EMin= 5.02182861D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02200878 RMS(Int)= 0.00069410 Iteration 2 RMS(Cart)= 0.00058211 RMS(Int)= 0.00036412 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00036412 Iteration 1 RMS(Cart)= 0.00011964 RMS(Int)= 0.00014361 Iteration 2 RMS(Cart)= 0.00006312 RMS(Int)= 0.00016048 Iteration 3 RMS(Cart)= 0.00003343 RMS(Int)= 0.00018057 Iteration 4 RMS(Cart)= 0.00001778 RMS(Int)= 0.00019339 Iteration 5 RMS(Cart)= 0.00000950 RMS(Int)= 0.00020068 Iteration 6 RMS(Cart)= 0.00000510 RMS(Int)= 0.00020469 Iteration 7 RMS(Cart)= 0.00000275 RMS(Int)= 0.00020686 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00020803 Iteration 9 RMS(Cart)= 0.00000081 RMS(Int)= 0.00020866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 0.01539 0.00000 0.00550 0.00549 2.53739 R2 2.05463 0.01719 0.00000 -0.00291 -0.00232 2.05231 R3 2.05202 0.01106 0.00000 0.01121 0.01121 2.06323 R4 4.19102 0.05131 0.00000 0.00000 0.00000 4.19102 R5 2.83018 0.04799 0.00000 0.08660 0.08761 2.91780 R6 2.05911 0.01050 0.00000 0.01023 0.01023 2.06934 R7 2.78067 -0.02461 0.00000 -0.02608 -0.02612 2.75455 R8 2.92344 0.03868 0.00000 0.07225 0.07284 2.99628 R9 2.69508 0.03594 0.00000 0.16086 0.16087 2.85595 R10 2.53190 0.01449 0.00000 0.00533 0.00530 2.53720 R11 2.05911 0.01047 0.00000 0.01040 0.01040 2.06951 R12 2.05202 0.01076 0.00000 0.01089 0.01089 2.06291 R13 2.05463 0.02115 0.00000 -0.00188 -0.00035 2.05428 R14 4.13046 0.05654 0.00000 0.00000 -0.00001 4.13046 R15 2.93618 0.05525 0.00000 0.09725 0.09916 3.03534 R16 2.85951 0.05381 0.00000 0.10097 0.10226 2.96177 R17 2.05469 0.01466 0.00000 -0.00337 -0.00259 2.05210 R18 2.05469 0.00986 0.00000 0.00989 0.00989 2.06459 R19 2.56096 -0.01164 0.00000 -0.00688 -0.00684 2.55412 R20 2.02201 0.02374 0.00000 0.02117 0.02117 2.04318 R21 2.02201 0.03090 0.00000 0.01283 0.01409 2.03610 A1 2.13863 0.00597 0.00000 0.01667 0.01630 2.15493 A2 2.11507 -0.00295 0.00000 -0.00551 -0.00561 2.10946 A3 1.73435 0.00922 0.00000 0.00581 0.00583 1.74018 A4 2.02948 -0.00301 0.00000 -0.01117 -0.01114 2.01834 A5 1.83413 -0.00282 0.00000 -0.02426 -0.02414 1.81000 A6 2.05759 0.00474 0.00000 0.00981 0.00993 2.06752 A7 2.22103 -0.00216 0.00000 -0.01282 -0.01306 2.20797 A8 2.00456 -0.00258 0.00000 0.00301 0.00312 2.00769 A9 1.98153 0.00269 0.00000 -0.04741 -0.04704 1.93449 A10 2.22103 -0.00085 0.00000 -0.01080 -0.01107 2.20996 A11 2.00456 -0.00323 0.00000 0.00205 0.00219 2.00675 A12 2.05759 0.00408 0.00000 0.00875 0.00888 2.06647 A13 2.11507 -0.00295 0.00000 -0.00499 -0.00523 2.10984 A14 2.13863 0.00593 0.00000 0.01603 0.01545 2.15408 A15 1.74686 0.00440 0.00000 -0.00264 -0.00294 1.74392 A16 2.02948 -0.00297 0.00000 -0.01104 -0.01093 2.01855 A17 1.80149 -0.00461 0.00000 -0.02721 -0.02701 1.77448 A18 1.14954 0.00934 0.00000 0.07009 0.06935 1.21889 A19 1.97881 -0.00587 0.00000 -0.06768 -0.06711 1.91170 A20 1.67771 0.00103 0.00000 -0.01520 -0.01525 1.66246 A21 1.90962 -0.00367 0.00000 -0.01573 -0.01574 1.89388 A22 2.02726 0.00044 0.00000 -0.00336 -0.00371 2.02355 A23 2.12796 -0.00232 0.00000 0.00648 0.00686 2.13482 A24 2.12796 0.00189 0.00000 -0.00312 -0.00336 2.12460 A25 2.04715 -0.00293 0.00000 -0.06102 -0.06028 1.98687 A26 1.88864 -0.00603 0.00000 -0.01943 -0.01965 1.86899 A27 1.63374 -0.00037 0.00000 -0.01989 -0.01930 1.61444 A28 1.18455 0.00807 0.00000 0.06799 0.06721 1.25176 A29 2.09836 0.00399 0.00000 0.00379 0.00338 2.10174 A30 2.09241 -0.00283 0.00000 0.00880 0.00929 2.10170 A31 2.09241 -0.00115 0.00000 -0.01259 -0.01317 2.07925 A32 1.94597 -0.01183 0.00000 -0.07193 -0.07103 1.87494 D1 3.14159 0.00135 0.00000 0.02623 0.02607 -3.11552 D2 0.00000 0.00191 0.00000 0.03102 0.03089 0.03088 D3 0.00000 -0.00315 0.00000 -0.00751 -0.00758 -0.00758 D4 3.14159 -0.00259 0.00000 -0.00272 -0.00277 3.13882 D5 1.99135 -0.00122 0.00000 -0.03610 -0.03594 1.95541 D6 -1.15024 -0.00066 0.00000 -0.03132 -0.03112 -1.18137 D7 -1.33237 -0.00624 0.00000 -0.02935 -0.02950 -1.36187 D8 1.80922 -0.00195 0.00000 0.00284 0.00255 1.81177 D9 1.90143 0.00024 0.00000 0.00152 0.00159 1.90302 D10 -2.18234 0.00001 0.00000 -0.01166 -0.01149 -2.19383 D11 -0.00001 -0.00097 0.00000 -0.00403 -0.00406 -0.00406 D12 3.14159 -0.00100 0.00000 -0.00691 -0.00697 3.13462 D13 3.14159 -0.00042 0.00000 0.00063 0.00061 -3.14099 D14 -0.00001 -0.00045 0.00000 -0.00225 -0.00230 -0.00230 D15 -2.24191 -0.00297 0.00000 -0.00835 -0.00850 -2.25041 D16 1.82485 -0.00418 0.00000 0.00942 0.00886 1.83371 D17 3.14159 0.00214 0.00000 0.00198 0.00196 -3.13963 D18 0.00000 -0.00740 0.00000 -0.04045 -0.04036 -0.04037 D19 1.18192 0.00600 0.00000 0.04009 0.03979 1.22171 D20 0.00000 0.00217 0.00000 0.00494 0.00496 0.00496 D21 3.14159 -0.00737 0.00000 -0.03749 -0.03736 3.10423 D22 -1.95967 0.00603 0.00000 0.04304 0.04279 -1.91688 D23 1.37607 0.00841 0.00000 0.03511 0.03523 1.41129 D24 -1.76553 -0.00068 0.00000 -0.00537 -0.00507 -1.77059 D25 -0.13652 -0.00056 0.00000 -0.00032 -0.00054 -0.13706 D26 -1.92529 -0.00302 0.00000 -0.00798 -0.00817 -1.93346 D27 2.16589 0.00017 0.00000 0.00912 0.00870 2.17458 D28 0.19104 0.00106 0.00000 0.00624 0.00657 0.19761 D29 -1.82209 0.00164 0.00000 -0.02033 -0.01980 -1.84189 D30 2.30583 -0.00079 0.00000 -0.01010 -0.01011 2.29572 D31 0.19595 0.00168 0.00000 0.00653 0.00681 0.20276 D32 1.60915 0.00267 0.00000 0.01518 0.01500 1.62415 D33 -1.53245 0.00318 0.00000 -0.00651 -0.00657 -1.53901 D34 -0.01349 0.00382 0.00000 0.01061 0.01032 -0.00317 D35 1.82896 0.00116 0.00000 -0.02612 -0.02576 1.80320 D36 -1.31263 -0.00204 0.00000 -0.06056 -0.05992 -1.37256 D37 1.19668 0.00370 0.00000 0.06821 0.06745 1.26413 D38 3.03913 0.00104 0.00000 0.03148 0.03137 3.07051 D39 -0.10246 -0.00216 0.00000 -0.00296 -0.00279 -0.10525 D40 -1.94492 0.00423 0.00000 0.04526 0.04465 -1.90026 D41 -0.10246 0.00157 0.00000 0.00853 0.00857 -0.09389 D42 3.03913 -0.00163 0.00000 -0.02590 -0.02559 3.01354 D43 -0.13482 0.00029 0.00000 0.00003 -0.00021 -0.13503 D44 1.59201 -0.00184 0.00000 0.00915 0.00936 1.60137 D45 -1.54958 -0.00503 0.00000 -0.02517 -0.02437 -1.57395 Item Value Threshold Converged? Maximum Force 0.036246 0.000450 NO RMS Force 0.010297 0.000300 NO Maximum Displacement 0.107674 0.001800 NO RMS Displacement 0.022160 0.001200 NO Predicted change in Energy=-2.888716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330861 0.435362 -0.170059 2 6 0 -1.131462 1.513300 -0.166517 3 1 0 -0.700723 -0.585291 -0.200797 4 1 0 0.755476 0.544539 -0.172910 5 1 0 -0.669748 2.506224 -0.159251 6 6 0 -2.589107 1.510904 -0.165759 7 6 0 -3.388250 0.432030 -0.172842 8 1 0 -3.053182 2.502803 -0.155719 9 1 0 -4.474606 0.539371 -0.173353 10 1 0 -3.016120 -0.588428 -0.216757 11 6 0 -1.216866 -1.041430 1.227327 12 1 0 -0.638797 -0.122199 1.236474 13 1 0 -0.640050 -1.968990 1.250571 14 6 0 -2.568378 -1.044954 1.214169 15 1 0 -3.112710 -1.976119 1.139080 16 1 0 -3.117274 -0.122758 1.309982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342730 0.000000 3 H 1.086036 2.142614 0.000000 4 H 1.091813 2.121101 1.843315 0.000000 5 H 2.098435 1.095048 3.091949 2.424800 0.000000 6 C 2.501296 1.457647 2.821569 3.481400 2.162092 7 C 3.057392 2.502454 2.873765 4.145253 3.419462 8 H 3.418414 2.161537 3.882322 4.282635 2.383439 9 H 4.145051 3.482125 3.937996 5.230084 4.283183 10 H 2.874186 2.823423 2.315454 3.938334 3.884024 11 C 2.217794 2.911484 1.585561 2.892421 3.848088 12 H 1.544032 2.210420 1.511303 2.091626 2.976174 13 H 2.809750 3.791565 2.006184 3.208056 4.692123 14 C 3.018924 3.242790 2.387792 3.936811 4.254638 15 H 3.907399 4.219712 3.089879 4.799781 5.267364 16 H 3.204078 2.966511 2.887232 4.200291 3.880796 6 7 8 9 10 6 C 0.000000 7 C 1.342627 0.000000 8 H 1.095140 2.097776 0.000000 9 H 2.121094 1.091646 2.424010 0.000000 10 H 2.142927 1.087081 3.092056 1.844178 0.000000 11 C 3.215298 2.974301 4.224507 3.882486 2.351149 12 H 2.904649 3.138922 3.828588 4.139893 2.825051 13 H 4.232550 3.917092 5.272362 4.798255 3.115239 14 C 2.904658 2.185743 3.833825 2.840600 1.567303 15 H 3.759799 2.756128 4.662702 3.147209 1.942501 16 H 2.263984 1.606233 3.007650 2.116847 1.599378 11 12 13 14 15 11 C 0.000000 12 H 1.085925 0.000000 13 H 1.092532 1.846846 0.000000 14 C 1.351580 2.138985 2.138602 0.000000 15 H 2.115574 3.093016 2.475183 1.081205 0.000000 16 H 2.112425 2.479567 3.090104 1.077457 1.861229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485168 -1.510083 0.348501 2 6 0 -1.388140 -0.648545 -0.146796 3 1 0 0.431688 -1.199526 0.840849 4 1 0 -0.655014 -2.587611 0.302228 5 1 0 -2.297097 -1.051645 -0.605531 6 6 0 -1.289613 0.805768 -0.147672 7 6 0 -0.282003 1.540552 0.349785 8 1 0 -2.135393 1.326299 -0.609229 9 1 0 -0.305979 2.630814 0.300339 10 1 0 0.579791 1.111147 0.854430 11 6 0 1.520403 -0.755103 -0.222726 12 1 0 0.670081 -1.278655 -0.649434 13 1 0 2.316752 -1.385410 0.179976 14 6 0 1.606608 0.593670 -0.210607 15 1 0 2.435310 1.084897 0.280262 16 1 0 0.867337 1.192135 -0.716801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4656055 3.6862700 2.1556658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6467884237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000056 0.000691 -0.003544 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.236067962915 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0110 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 0.019563497 0.054525770 -0.059217577 2 6 -0.016266969 0.004496127 -0.009528708 3 1 0.005742886 -0.013277041 -0.061243144 4 1 0.006954890 0.000278231 -0.000159265 5 1 0.000775267 0.006854133 0.001316588 6 6 0.015695917 0.003434410 -0.008571974 7 6 -0.017011897 0.054601423 -0.057340983 8 1 -0.000796326 0.006840665 0.001497221 9 1 -0.006768071 0.000074702 0.000091758 10 1 -0.005040426 -0.010131637 -0.059193920 11 6 -0.046955233 -0.053009065 0.061982042 12 1 0.005588769 0.004629430 0.069352040 13 1 0.002861564 -0.005555954 -0.001598024 14 6 0.058166744 -0.049528564 0.061747694 15 1 -0.009803269 -0.011697626 0.002825136 16 1 -0.012707342 0.007464997 0.058041115 ------------------------------------------------------------------- Cartesian Forces: Max 0.069352040 RMS 0.031999463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049472692 RMS 0.012805142 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.89D-02 DEPred=-2.89D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0276D+00 Trust test= 1.00D+00 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04242090 RMS(Int)= 0.00894330 Iteration 2 RMS(Cart)= 0.00593942 RMS(Int)= 0.00213904 Iteration 3 RMS(Cart)= 0.00003926 RMS(Int)= 0.00213863 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00213863 Iteration 1 RMS(Cart)= 0.00070563 RMS(Int)= 0.00082593 Iteration 2 RMS(Cart)= 0.00037207 RMS(Int)= 0.00092284 Iteration 3 RMS(Cart)= 0.00019706 RMS(Int)= 0.00103831 Iteration 4 RMS(Cart)= 0.00010490 RMS(Int)= 0.00111198 Iteration 5 RMS(Cart)= 0.00005616 RMS(Int)= 0.00115394 Iteration 6 RMS(Cart)= 0.00003024 RMS(Int)= 0.00117702 Iteration 7 RMS(Cart)= 0.00001638 RMS(Int)= 0.00118955 Iteration 8 RMS(Cart)= 0.00000893 RMS(Int)= 0.00119633 Iteration 9 RMS(Cart)= 0.00000490 RMS(Int)= 0.00119999 Iteration 10 RMS(Cart)= 0.00000270 RMS(Int)= 0.00120196 Iteration 11 RMS(Cart)= 0.00000150 RMS(Int)= 0.00120304 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00120362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53739 0.00986 0.01098 0.00000 0.01090 2.54829 R2 2.05231 0.01646 -0.00464 0.00000 -0.00144 2.05087 R3 2.06323 0.00695 0.02242 0.00000 0.02242 2.08565 R4 4.19102 0.04698 0.00000 0.00000 0.00000 4.19102 R5 2.91780 0.04202 0.17522 0.00000 0.18104 3.09884 R6 2.06934 0.00655 0.02046 0.00000 0.02046 2.08980 R7 2.75455 -0.01347 -0.05224 0.00000 -0.05252 2.70203 R8 2.99628 0.03423 0.14568 0.00000 0.14908 3.14536 R9 2.85595 0.03159 0.32174 0.00000 0.32137 3.17731 R10 2.53720 0.00949 0.01059 0.00000 0.01034 2.54754 R11 2.06951 0.00655 0.02080 0.00000 0.02080 2.09032 R12 2.06291 0.00674 0.02179 0.00000 0.02179 2.08470 R13 2.05428 0.01945 -0.00069 0.00000 0.00757 2.06186 R14 4.13046 0.04947 -0.00001 0.00000 0.00000 4.13046 R15 3.03534 0.04828 0.19832 0.00000 0.20911 3.24445 R16 2.96177 0.04608 0.20452 0.00000 0.21198 3.17375 R17 2.05210 0.01495 -0.00519 0.00000 -0.00112 2.05098 R18 2.06459 0.00619 0.01979 0.00000 0.01979 2.08437 R19 2.55412 -0.00825 -0.01368 0.00000 -0.01340 2.54072 R20 2.04318 0.01481 0.04235 0.00000 0.04235 2.08553 R21 2.03610 0.02536 0.02818 0.00000 0.03455 2.07065 A1 2.15493 0.00371 0.03260 0.00000 0.03049 2.18543 A2 2.10946 -0.00178 -0.01122 0.00000 -0.01183 2.09763 A3 1.74018 0.00725 0.01166 0.00000 0.01170 1.75188 A4 2.01834 -0.00201 -0.02228 0.00000 -0.02213 1.99622 A5 1.81000 -0.00221 -0.04827 0.00000 -0.04743 1.76256 A6 2.06752 0.00287 0.01985 0.00000 0.02058 2.08810 A7 2.20797 -0.00123 -0.02612 0.00000 -0.02764 2.18033 A8 2.00769 -0.00165 0.00625 0.00000 0.00698 2.01467 A9 1.93449 0.00313 -0.09408 0.00000 -0.09176 1.84274 A10 2.20996 -0.00020 -0.02214 0.00000 -0.02383 2.18613 A11 2.00675 -0.00216 0.00437 0.00000 0.00520 2.01195 A12 2.06647 0.00236 0.01776 0.00000 0.01860 2.08507 A13 2.10984 -0.00194 -0.01046 0.00000 -0.01192 2.09792 A14 2.15408 0.00384 0.03089 0.00000 0.02760 2.18168 A15 1.74392 0.00375 -0.00588 0.00000 -0.00759 1.73633 A16 2.01855 -0.00213 -0.02186 0.00000 -0.02113 1.99742 A17 1.77448 -0.00361 -0.05401 0.00000 -0.05248 1.72200 A18 1.21889 0.00604 0.13870 0.00000 0.13368 1.35258 A19 1.91170 -0.00401 -0.13421 0.00000 -0.13024 1.78146 A20 1.66246 0.00077 -0.03050 0.00000 -0.03078 1.63168 A21 1.89388 -0.00275 -0.03147 0.00000 -0.03143 1.86245 A22 2.02355 0.00014 -0.00741 0.00000 -0.00943 2.01412 A23 2.13482 -0.00171 0.01371 0.00000 0.01594 2.15076 A24 2.12460 0.00159 -0.00672 0.00000 -0.00810 2.11650 A25 1.98687 -0.00162 -0.12056 0.00000 -0.11616 1.87071 A26 1.86899 -0.00466 -0.03930 0.00000 -0.04033 1.82865 A27 1.61444 -0.00020 -0.03861 0.00000 -0.03506 1.57938 A28 1.25176 0.00562 0.13441 0.00000 0.12929 1.38104 A29 2.10174 0.00314 0.00677 0.00000 0.00434 2.10607 A30 2.10170 -0.00172 0.01857 0.00000 0.02132 2.12302 A31 2.07925 -0.00147 -0.02633 0.00000 -0.02936 2.04989 A32 1.87494 -0.00785 -0.14206 0.00000 -0.13615 1.73879 D1 -3.11552 0.00037 0.05215 0.00000 0.05121 -3.06431 D2 0.03088 0.00125 0.06177 0.00000 0.06104 0.09192 D3 -0.00758 -0.00248 -0.01516 0.00000 -0.01561 -0.02319 D4 3.13882 -0.00160 -0.00554 0.00000 -0.00578 3.13304 D5 1.95541 -0.00080 -0.07187 0.00000 -0.07081 1.88460 D6 -1.18137 0.00009 -0.06225 0.00000 -0.06099 -1.24235 D7 -1.36187 -0.00486 -0.05900 0.00000 -0.05991 -1.42178 D8 1.81177 -0.00214 0.00509 0.00000 0.00338 1.81515 D9 1.90302 -0.00047 0.00318 0.00000 0.00357 1.90659 D10 -2.19383 -0.00022 -0.02299 0.00000 -0.02210 -2.21593 D11 -0.00406 -0.00097 -0.00811 0.00000 -0.00823 -0.01229 D12 3.13462 -0.00133 -0.01394 0.00000 -0.01430 3.12032 D13 -3.14099 -0.00013 0.00123 0.00000 0.00119 -3.13980 D14 -0.00230 -0.00049 -0.00460 0.00000 -0.00488 -0.00719 D15 -2.25041 -0.00233 -0.01700 0.00000 -0.01789 -2.26831 D16 1.83371 -0.00348 0.01772 0.00000 0.01452 1.84823 D17 -3.13963 0.00134 0.00392 0.00000 0.00374 -3.13589 D18 -0.04037 -0.00557 -0.08073 0.00000 -0.07987 -0.12024 D19 1.22171 0.00395 0.07958 0.00000 0.07730 1.29901 D20 0.00496 0.00172 0.00992 0.00000 0.01007 0.01503 D21 3.10423 -0.00520 -0.07473 0.00000 -0.07354 3.03069 D22 -1.91688 0.00432 0.08558 0.00000 0.08362 -1.83326 D23 1.41129 0.00694 0.07045 0.00000 0.07098 1.48227 D24 -1.77059 0.00035 -0.01013 0.00000 -0.00826 -1.77885 D25 -0.13706 -0.00035 -0.00108 0.00000 -0.00225 -0.13932 D26 -1.93346 -0.00182 -0.01634 0.00000 -0.01735 -1.95080 D27 2.17458 0.00017 0.01739 0.00000 0.01495 2.18953 D28 0.19761 0.00092 0.01314 0.00000 0.01510 0.21271 D29 -1.84189 0.00115 -0.03959 0.00000 -0.03654 -1.87842 D30 2.29572 -0.00098 -0.02021 0.00000 -0.02012 2.27560 D31 0.20276 0.00130 0.01361 0.00000 0.01528 0.21803 D32 1.62415 0.00177 0.03000 0.00000 0.02862 1.65277 D33 -1.53901 0.00287 -0.01313 0.00000 -0.01378 -1.55279 D34 -0.00317 0.00318 0.02064 0.00000 0.01869 0.01552 D35 1.80320 0.00121 -0.05152 0.00000 -0.04938 1.75382 D36 -1.37256 -0.00059 -0.11985 0.00000 -0.11605 -1.48861 D37 1.26413 0.00225 0.13491 0.00000 0.13027 1.39441 D38 3.07051 0.00028 0.06275 0.00000 0.06220 3.13270 D39 -0.10525 -0.00153 -0.00558 0.00000 -0.00447 -0.10972 D40 -1.90026 0.00339 0.08931 0.00000 0.08546 -1.81480 D41 -0.09389 0.00143 0.01714 0.00000 0.01739 -0.07650 D42 3.01354 -0.00038 -0.05118 0.00000 -0.04928 2.96426 D43 -0.13503 0.00016 -0.00043 0.00000 -0.00174 -0.13677 D44 1.60137 -0.00191 0.01872 0.00000 0.02042 1.62179 D45 -1.57395 -0.00361 -0.04873 0.00000 -0.04358 -1.61753 Item Value Threshold Converged? Maximum Force 0.032020 0.000450 NO RMS Force 0.008171 0.000300 NO Maximum Displacement 0.215566 0.001800 NO RMS Displacement 0.045217 0.001200 NO Predicted change in Energy=-4.163934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367631 0.427511 -0.186416 2 6 0 -1.145379 1.529056 -0.173974 3 1 0 -0.728077 -0.592086 -0.277631 4 1 0 0.731741 0.524492 -0.195314 5 1 0 -0.675658 2.529938 -0.150446 6 6 0 -2.575211 1.521585 -0.171808 7 6 0 -3.347656 0.416981 -0.195380 8 1 0 -3.052686 2.518853 -0.139622 9 1 0 -4.447027 0.508520 -0.196963 10 1 0 -2.979230 -0.601666 -0.326112 11 6 0 -1.216812 -1.031972 1.251433 12 1 0 -0.619953 -0.129371 1.335188 13 1 0 -0.646927 -1.976206 1.235003 14 6 0 -2.561273 -1.028124 1.243628 15 1 0 -3.126361 -1.971255 1.147998 16 1 0 -3.134519 -0.111894 1.424054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348499 0.000000 3 H 1.085274 2.164285 0.000000 4 H 1.103677 2.129128 1.839725 0.000000 5 H 2.125176 1.105874 3.125053 2.450429 0.000000 6 C 2.463863 1.429853 2.809040 3.454081 2.150706 7 C 2.980058 2.467224 2.808412 4.080814 3.406785 8 H 3.403737 2.149116 3.885974 4.278138 2.377079 9 H 4.080214 3.455850 3.879231 5.178793 4.279196 10 H 2.810546 2.815339 2.251695 3.880289 3.891561 11 C 2.217794 2.931852 1.664452 2.883144 3.865918 12 H 1.639836 2.303047 1.681362 2.144073 3.046660 13 H 2.806473 3.810582 2.051934 3.193747 4.714406 14 C 2.995992 3.248619 2.421769 3.914731 4.261314 15 H 3.891700 4.233684 3.112280 4.787294 5.287026 16 H 3.246574 3.033659 2.986181 4.239729 3.937553 6 7 8 9 10 6 C 0.000000 7 C 1.348101 0.000000 8 H 1.106148 2.123201 0.000000 9 H 2.128527 1.103176 2.447225 0.000000 10 H 2.166849 1.091087 3.126949 1.844891 0.000000 11 C 3.223587 2.955204 4.232473 3.860732 2.404148 12 H 2.969803 3.175139 3.886689 4.171437 2.923896 13 H 4.234611 3.881659 5.280419 4.760793 3.125072 14 C 2.916277 2.185743 3.838739 2.827127 1.679476 15 H 3.774332 2.749056 4.671666 3.114861 2.017528 16 H 2.351139 1.716888 3.061471 2.176071 1.824027 11 12 13 14 15 11 C 0.000000 12 H 1.085332 0.000000 13 H 1.103003 1.849746 0.000000 14 C 1.344489 2.141230 2.136271 0.000000 15 H 2.130569 3.116032 2.480964 1.103614 0.000000 16 H 2.133996 2.516197 3.114404 1.095739 1.879760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468093 -1.477104 0.364843 2 6 0 -1.393173 -0.647847 -0.159568 3 1 0 0.410648 -1.163841 0.919371 4 1 0 -0.618488 -2.569900 0.329060 5 1 0 -2.292820 -1.069307 -0.645329 6 6 0 -1.306826 0.779397 -0.159895 7 6 0 -0.298847 1.498130 0.373750 8 1 0 -2.147100 1.303289 -0.652886 9 1 0 -0.319957 2.600281 0.331124 10 1 0 0.520566 1.084731 0.963779 11 6 0 1.536441 -0.737968 -0.230246 12 1 0 0.744634 -1.292717 -0.723439 13 1 0 2.332063 -1.351999 0.224250 14 6 0 1.603451 0.604846 -0.226898 15 1 0 2.423819 1.126239 0.295701 16 1 0 0.908921 1.216493 -0.813549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619879 3.6196692 2.1789923 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3311937790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000039 0.001704 -0.005136 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.193431321445 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025295131 0.053026371 -0.052320201 2 6 0.010555193 0.000961896 -0.006738069 3 1 0.001100779 -0.009443315 -0.045053912 4 1 -0.000830745 -0.000344599 0.001418007 5 1 -0.000009906 -0.001189286 0.001400870 6 6 -0.010999663 0.001542340 -0.006351553 7 6 -0.021612850 0.047842072 -0.050419488 8 1 -0.000002021 -0.001167816 0.001815923 9 1 0.000923280 -0.000656431 0.001640019 10 1 -0.001607482 -0.004065142 -0.038122959 11 6 -0.031291977 -0.049828562 0.054061403 12 1 0.006459911 0.004824971 0.050376597 13 1 -0.000307464 0.000748257 -0.002860634 14 6 0.028348251 -0.041754271 0.053986339 15 1 -0.000997823 0.002288135 0.001649809 16 1 -0.005022613 -0.002784621 0.035517849 ------------------------------------------------------------------- Cartesian Forces: Max 0.054061403 RMS 0.025485911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039390920 RMS 0.009410488 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.209 exceeds DXMaxT= 0.505 scaled by 0.835 Quartic linear search produced a step of 1.66972. Iteration 1 RMS(Cart)= 0.06053310 RMS(Int)= 0.03548136 Iteration 2 RMS(Cart)= 0.02302945 RMS(Int)= 0.00602107 Iteration 3 RMS(Cart)= 0.00045774 RMS(Int)= 0.00600714 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00600714 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00600714 Iteration 1 RMS(Cart)= 0.00194939 RMS(Int)= 0.00215037 Iteration 2 RMS(Cart)= 0.00101989 RMS(Int)= 0.00240251 Iteration 3 RMS(Cart)= 0.00053656 RMS(Int)= 0.00270055 Iteration 4 RMS(Cart)= 0.00028418 RMS(Int)= 0.00288933 Iteration 5 RMS(Cart)= 0.00015166 RMS(Int)= 0.00299622 Iteration 6 RMS(Cart)= 0.00008160 RMS(Int)= 0.00305476 Iteration 7 RMS(Cart)= 0.00004427 RMS(Int)= 0.00308644 Iteration 8 RMS(Cart)= 0.00002422 RMS(Int)= 0.00310354 Iteration 9 RMS(Cart)= 0.00001336 RMS(Int)= 0.00311277 Iteration 10 RMS(Cart)= 0.00000743 RMS(Int)= 0.00311777 Iteration 11 RMS(Cart)= 0.00000416 RMS(Int)= 0.00312048 Iteration 12 RMS(Cart)= 0.00000234 RMS(Int)= 0.00312195 Iteration 13 RMS(Cart)= 0.00000132 RMS(Int)= 0.00312276 Iteration 14 RMS(Cart)= 0.00000075 RMS(Int)= 0.00312320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54829 0.00004 0.01820 0.00000 0.01759 2.56588 R2 2.05087 0.01397 -0.00241 0.00000 0.00520 2.05607 R3 2.08565 -0.00087 0.03743 0.00000 0.03744 2.12308 R4 4.19102 0.03939 0.00000 0.00000 0.00000 4.19102 R5 3.09884 0.03187 0.30229 0.00000 0.31753 3.41637 R6 2.08980 -0.00105 0.03416 0.00000 0.03416 2.12396 R7 2.70203 0.01151 -0.08770 0.00000 -0.08918 2.61285 R8 3.14536 0.02708 0.24892 0.00000 0.25814 3.40350 R9 3.17731 0.02336 0.53659 0.00000 0.53357 3.71089 R10 2.54754 0.00080 0.01727 0.00000 0.01635 2.56389 R11 2.09032 -0.00100 0.03473 0.00000 0.03473 2.12505 R12 2.08470 -0.00098 0.03638 0.00000 0.03638 2.12108 R13 2.06186 0.01299 0.01264 0.00000 0.03103 2.09289 R14 4.13046 0.03719 0.00000 0.00000 0.00000 4.13046 R15 3.24445 0.03607 0.34915 0.00000 0.37610 3.62054 R16 3.17375 0.03415 0.35394 0.00000 0.37368 3.54743 R17 2.05098 0.01411 -0.00187 0.00000 0.00716 2.05814 R18 2.08437 -0.00076 0.03304 0.00000 0.03304 2.11741 R19 2.54072 -0.00053 -0.02237 0.00000 -0.02090 2.51981 R20 2.08553 -0.00159 0.07071 0.00000 0.07071 2.15624 R21 2.07065 0.01161 0.05768 0.00000 0.07013 2.14078 A1 2.18543 -0.00040 0.05091 0.00000 0.04534 2.23077 A2 2.09763 0.00050 -0.01975 0.00000 -0.02138 2.07625 A3 1.75188 0.00372 0.01954 0.00000 0.01893 1.77082 A4 1.99622 -0.00008 -0.03695 0.00000 -0.03666 1.95956 A5 1.76256 -0.00107 -0.07920 0.00000 -0.07621 1.68635 A6 2.08810 -0.00066 0.03436 0.00000 0.03687 2.12497 A7 2.18033 0.00027 -0.04615 0.00000 -0.05137 2.12896 A8 2.01467 0.00038 0.01166 0.00000 0.01418 2.02885 A9 1.84274 0.00395 -0.15321 0.00000 -0.14632 1.69641 A10 2.18613 0.00083 -0.03979 0.00000 -0.04519 2.14094 A11 2.01195 0.00009 0.00868 0.00000 0.01132 2.02327 A12 2.08507 -0.00093 0.03105 0.00000 0.03372 2.11879 A13 2.09792 0.00002 -0.01991 0.00000 -0.02439 2.07353 A14 2.18168 0.00044 0.04608 0.00000 0.03785 2.21953 A15 1.73633 0.00257 -0.01268 0.00000 -0.01758 1.71875 A16 1.99742 -0.00064 -0.03529 0.00000 -0.03306 1.96436 A17 1.72200 -0.00164 -0.08763 0.00000 -0.08209 1.63991 A18 1.35258 0.00035 0.22322 0.00000 0.20687 1.55945 A19 1.78146 -0.00077 -0.21747 0.00000 -0.20418 1.57728 A20 1.63168 0.00011 -0.05140 0.00000 -0.05228 1.57940 A21 1.86245 -0.00061 -0.05248 0.00000 -0.05223 1.81022 A22 2.01412 -0.00026 -0.01575 0.00000 -0.02124 1.99288 A23 2.15076 -0.00052 0.02661 0.00000 0.03300 2.18376 A24 2.11650 0.00089 -0.01353 0.00000 -0.01763 2.09887 A25 1.87071 0.00085 -0.19396 0.00000 -0.18180 1.68891 A26 1.82865 -0.00204 -0.06735 0.00000 -0.06920 1.75945 A27 1.57938 -0.00004 -0.05854 0.00000 -0.04852 1.53086 A28 1.38104 0.00135 0.21587 0.00000 0.19959 1.58063 A29 2.10607 0.00148 0.00724 0.00000 0.00030 2.10638 A30 2.12302 0.00032 0.03560 0.00000 0.04245 2.16547 A31 2.04989 -0.00176 -0.04902 0.00000 -0.05543 1.99447 A32 1.73879 -0.00094 -0.22733 0.00000 -0.20869 1.53011 D1 -3.06431 -0.00158 0.08551 0.00000 0.08312 -2.98119 D2 0.09192 0.00010 0.10192 0.00000 0.10019 0.19212 D3 -0.02319 -0.00121 -0.02606 0.00000 -0.02728 -0.05047 D4 3.13304 0.00047 -0.00966 0.00000 -0.01021 3.12283 D5 1.88460 0.00021 -0.11824 0.00000 -0.11505 1.76955 D6 -1.24235 0.00190 -0.10183 0.00000 -0.09798 -1.34033 D7 -1.42178 -0.00199 -0.10004 0.00000 -0.10330 -1.52509 D8 1.81515 -0.00237 0.00564 0.00000 0.00059 1.81573 D9 1.90659 -0.00214 0.00597 0.00000 0.00692 1.91351 D10 -2.21593 -0.00064 -0.03690 0.00000 -0.03504 -2.25097 D11 -0.01229 -0.00101 -0.01374 0.00000 -0.01371 -0.02600 D12 3.12032 -0.00225 -0.02388 0.00000 -0.02480 3.09552 D13 -3.13980 0.00062 0.00199 0.00000 0.00227 -3.13752 D14 -0.00719 -0.00062 -0.00815 0.00000 -0.00882 -0.01601 D15 -2.26831 -0.00105 -0.02988 0.00000 -0.03234 -2.30065 D16 1.84823 -0.00189 0.02425 0.00000 0.01575 1.86398 D17 -3.13589 -0.00055 0.00625 0.00000 0.00557 -3.13032 D18 -0.12024 -0.00246 -0.13336 0.00000 -0.12960 -0.24983 D19 1.29901 -0.00026 0.12906 0.00000 0.12072 1.41972 D20 0.01503 0.00074 0.01681 0.00000 0.01740 0.03243 D21 3.03069 -0.00117 -0.12280 0.00000 -0.11777 2.91291 D22 -1.83326 0.00103 0.13963 0.00000 0.13254 -1.70071 D23 1.48227 0.00368 0.11851 0.00000 0.11997 1.60223 D24 -1.77885 0.00191 -0.01379 0.00000 -0.00796 -1.78681 D25 -0.13932 0.00035 -0.00376 0.00000 -0.00657 -0.14589 D26 -1.95080 0.00051 -0.02896 0.00000 -0.03155 -1.98236 D27 2.18953 0.00023 0.02496 0.00000 0.01848 2.20802 D28 0.21271 0.00058 0.02522 0.00000 0.03077 0.24348 D29 -1.87842 -0.00010 -0.06100 0.00000 -0.05324 -1.93166 D30 2.27560 -0.00128 -0.03360 0.00000 -0.03278 2.24281 D31 0.21803 0.00063 0.02551 0.00000 0.03036 0.24840 D32 1.65277 -0.00042 0.04779 0.00000 0.04225 1.69502 D33 -1.55279 0.00160 -0.02301 0.00000 -0.02711 -1.57990 D34 0.01552 0.00205 0.03121 0.00000 0.02482 0.04033 D35 1.75382 0.00122 -0.08246 0.00000 -0.07660 1.67721 D36 -1.48861 0.00159 -0.19378 0.00000 -0.18354 -1.67215 D37 1.39441 -0.00017 0.21752 0.00000 0.20435 1.59875 D38 3.13270 -0.00100 0.10385 0.00000 0.10293 -3.04755 D39 -0.10972 -0.00063 -0.00747 0.00000 -0.00401 -0.11373 D40 -1.81480 0.00192 0.14270 0.00000 0.13110 -1.68370 D41 -0.07650 0.00110 0.02903 0.00000 0.02968 -0.04682 D42 2.96426 0.00147 -0.08229 0.00000 -0.07726 2.88700 D43 -0.13677 0.00027 -0.00291 0.00000 -0.00594 -0.14272 D44 1.62179 -0.00136 0.03409 0.00000 0.04152 1.66331 D45 -1.61753 -0.00082 -0.07277 0.00000 -0.05661 -1.67414 Item Value Threshold Converged? Maximum Force 0.023979 0.000450 NO RMS Force 0.005232 0.000300 NO Maximum Displacement 0.356560 0.001800 NO RMS Displacement 0.078211 0.001200 NO Predicted change in Energy=-2.693558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436388 0.412940 -0.216588 2 6 0 -1.169647 1.555298 -0.185251 3 1 0 -0.786800 -0.599678 -0.405325 4 1 0 0.684514 0.486384 -0.236773 5 1 0 -0.684982 2.567916 -0.130804 6 6 0 -2.552197 1.538163 -0.181243 7 6 0 -3.270489 0.388538 -0.237799 8 1 0 -3.056086 2.540777 -0.107592 9 1 0 -4.391189 0.450702 -0.241743 10 1 0 -2.900066 -0.619229 -0.509399 11 6 0 -1.216913 -1.010160 1.294763 12 1 0 -0.577508 -0.151548 1.495084 13 1 0 -0.666498 -1.982405 1.209478 14 6 0 -2.550199 -0.990864 1.297098 15 1 0 -3.146755 -1.954786 1.166995 16 1 0 -3.171454 -0.097687 1.612738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357805 0.000000 3 H 1.088028 2.199756 0.000000 4 H 1.123487 2.140828 1.836492 0.000000 5 H 2.170963 1.123949 3.181097 2.493898 0.000000 6 C 2.396669 1.382662 2.781583 3.403766 2.132939 7 C 2.834286 2.403669 2.678311 3.956213 3.383191 8 H 3.376742 2.129754 3.885970 4.269579 2.371373 9 H 3.955061 3.406120 3.757882 5.075830 4.269762 10 H 2.687158 2.797854 2.115917 3.761106 3.899721 11 C 2.217795 2.962136 1.801054 2.863681 3.888164 12 H 1.807867 2.467282 1.963716 2.235841 3.170261 13 H 2.797193 3.835853 2.129318 3.164142 4.743640 14 C 2.954675 3.253647 2.482106 3.872775 4.264136 15 H 3.855712 4.249496 3.142912 4.754839 5.310315 16 H 3.329829 3.157903 3.164040 4.316285 4.040782 6 7 8 9 10 6 C 0.000000 7 C 1.356753 0.000000 8 H 1.124528 2.166807 0.000000 9 H 2.137316 1.122429 2.483729 0.000000 10 H 2.209760 1.107509 3.189268 1.854681 0.000000 11 C 3.233501 2.919294 4.237724 3.817197 2.498165 12 H 3.092668 3.247572 3.995064 4.233608 3.103378 13 H 4.228991 3.807460 5.282422 4.679677 3.130753 14 C 2.929415 2.185744 3.834261 2.799176 1.877219 15 H 3.791034 2.734945 4.673637 3.052791 2.157514 16 H 2.505564 1.915909 3.151878 2.286390 2.202072 11 12 13 14 15 11 C 0.000000 12 H 1.089120 0.000000 13 H 1.120487 1.855135 0.000000 14 C 1.333428 2.152942 2.130531 0.000000 15 H 2.152425 3.156001 2.480775 1.141031 0.000000 16 H 2.180354 2.597172 3.160631 1.132851 1.910004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452152 -1.411268 0.394106 2 6 0 -1.403936 -0.636639 -0.187008 3 1 0 0.357560 -1.094834 1.048353 4 1 0 -0.575177 -2.527886 0.378228 5 1 0 -2.284390 -1.084150 -0.723473 6 6 0 -1.326520 0.743851 -0.184658 7 6 0 -0.317048 1.419682 0.419494 8 1 0 -2.145693 1.283135 -0.734832 9 1 0 -0.324279 2.541724 0.390918 10 1 0 0.416857 1.018034 1.145192 11 6 0 1.556541 -0.719089 -0.242017 12 1 0 0.874459 -1.330271 -0.831425 13 1 0 2.341501 -1.303454 0.303736 14 6 0 1.599134 0.613587 -0.255733 15 1 0 2.405355 1.176422 0.323212 16 1 0 0.997688 1.260535 -0.965009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7377535 3.5136009 2.2276549 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9317672561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000253 0.003950 -0.005209 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.159727762637 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0075 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 0.040718397 0.047528993 -0.044538155 2 6 0.060831481 -0.000622990 -0.002826950 3 1 -0.003159847 -0.002506066 -0.025793067 4 1 -0.012640615 -0.001118994 0.004045094 5 1 -0.001259519 -0.013769592 0.001000215 6 6 -0.060962662 0.001479732 -0.003292472 7 6 -0.034243948 0.032017115 -0.044794509 8 1 0.001470845 -0.013659931 0.001577178 9 1 0.012770405 -0.002047526 0.003937453 10 1 -0.000888153 0.009632158 -0.015408150 11 6 -0.004650184 -0.043925088 0.043290356 12 1 0.003578273 0.002808635 0.028019484 13 1 -0.004702881 0.010673601 -0.003838836 14 6 -0.020232700 -0.029389973 0.048471974 15 1 0.011950287 0.022035494 0.000879925 16 1 0.011420821 -0.019135570 0.009270458 ------------------------------------------------------------------- Cartesian Forces: Max 0.060962662 RMS 0.024543927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062129041 RMS 0.010164906 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00917 0.01051 0.01384 0.01442 Eigenvalues --- 0.01526 0.01672 0.01872 0.01904 0.02120 Eigenvalues --- 0.02335 0.02651 0.02854 0.02893 0.03192 Eigenvalues --- 0.04331 0.04644 0.05613 0.06531 0.07115 Eigenvalues --- 0.07340 0.08612 0.10394 0.12024 0.12306 Eigenvalues --- 0.14175 0.23992 0.25391 0.26135 0.29238 Eigenvalues --- 0.36988 0.37730 0.38353 0.38622 0.38644 Eigenvalues --- 0.40829 0.47366 0.68352 0.71426 0.78508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.44181246D-02 EMin= 4.97753442D-03 Quartic linear search produced a step of 0.42947. Iteration 1 RMS(Cart)= 0.05307685 RMS(Int)= 0.01945777 Iteration 2 RMS(Cart)= 0.01289503 RMS(Int)= 0.00237448 Iteration 3 RMS(Cart)= 0.00015103 RMS(Int)= 0.00237021 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00237021 Iteration 1 RMS(Cart)= 0.00073238 RMS(Int)= 0.00076504 Iteration 2 RMS(Cart)= 0.00037254 RMS(Int)= 0.00085519 Iteration 3 RMS(Cart)= 0.00018984 RMS(Int)= 0.00095820 Iteration 4 RMS(Cart)= 0.00009697 RMS(Int)= 0.00102112 Iteration 5 RMS(Cart)= 0.00004968 RMS(Int)= 0.00105544 Iteration 6 RMS(Cart)= 0.00002555 RMS(Int)= 0.00107352 Iteration 7 RMS(Cart)= 0.00001320 RMS(Int)= 0.00108291 Iteration 8 RMS(Cart)= 0.00000686 RMS(Int)= 0.00108777 Iteration 9 RMS(Cart)= 0.00000359 RMS(Int)= 0.00109028 Iteration 10 RMS(Cart)= 0.00000189 RMS(Int)= 0.00109158 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00109225 Iteration 12 RMS(Cart)= 0.00000054 RMS(Int)= 0.00109259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56588 -0.01141 0.00755 -0.02199 -0.01548 2.55040 R2 2.05607 0.00724 0.00223 0.00258 0.00778 2.06386 R3 2.12308 -0.01276 0.01608 -0.03890 -0.02282 2.10026 R4 4.19102 0.02937 0.00000 0.00000 0.00000 4.19102 R5 3.41637 0.01947 0.13637 0.10094 0.24511 3.66148 R6 2.12396 -0.01290 0.01467 -0.04063 -0.02596 2.09799 R7 2.61285 0.06213 -0.03830 0.15196 0.11276 2.72561 R8 3.40350 0.02031 0.11086 0.09696 0.21393 3.61743 R9 3.71089 0.01295 0.22915 0.19540 0.42266 4.13354 R10 2.56389 -0.00834 0.00702 -0.01889 -0.01176 2.55213 R11 2.12505 -0.01273 0.01492 -0.04150 -0.02658 2.09847 R12 2.12108 -0.01288 0.01563 -0.03780 -0.02218 2.09891 R13 2.09289 -0.00369 0.01333 -0.02808 -0.00972 2.08316 R14 4.13046 0.02241 0.00000 0.00000 0.00000 4.13046 R15 3.62054 0.02110 0.16152 0.08181 0.25022 3.87076 R16 3.54743 0.02362 0.16049 0.11323 0.28112 3.82855 R17 2.05814 0.00987 0.00307 0.01043 0.01798 2.07612 R18 2.11741 -0.01128 0.01419 -0.03330 -0.01911 2.09830 R19 2.51981 0.01661 -0.00898 0.02287 0.01482 2.53463 R20 2.15624 -0.02496 0.03037 -0.06503 -0.03466 2.12157 R21 2.14078 -0.01369 0.03012 -0.07352 -0.04082 2.09995 A1 2.23077 -0.00619 0.01947 -0.04621 -0.02882 2.20195 A2 2.07625 0.00416 -0.00918 0.02474 0.01491 2.09116 A3 1.77082 -0.00129 0.00813 -0.03640 -0.02427 1.74655 A4 1.95956 0.00276 -0.01574 0.02329 0.00831 1.96787 A5 1.68635 0.00060 -0.03273 -0.03344 -0.06620 1.62016 A6 2.12497 -0.00600 0.01584 -0.01860 -0.00105 2.12392 A7 2.12896 0.00172 -0.02206 0.02185 -0.00488 2.12408 A8 2.02885 0.00418 0.00609 -0.00447 0.00327 2.03212 A9 1.69641 0.00443 -0.06284 -0.05206 -0.11092 1.58549 A10 2.14094 0.00200 -0.01941 0.01133 -0.01148 2.12947 A11 2.02327 0.00400 0.00486 0.00009 0.00597 2.02925 A12 2.11879 -0.00607 0.01448 -0.01230 0.00318 2.12197 A13 2.07353 0.00329 -0.01047 0.02607 0.01327 2.08680 A14 2.21953 -0.00331 0.01625 -0.04394 -0.03008 2.18945 A15 1.71875 -0.00014 -0.00755 -0.02526 -0.03153 1.68722 A16 1.96436 0.00091 -0.01420 0.02231 0.01001 1.97438 A17 1.63991 0.00126 -0.03525 -0.03019 -0.06500 1.57491 A18 1.55945 -0.00470 0.08885 0.03681 0.12044 1.67988 A19 1.57728 0.00219 -0.08769 -0.04631 -0.12820 1.44908 A20 1.57940 -0.00177 -0.02245 -0.06820 -0.09206 1.48734 A21 1.81022 0.00417 -0.02243 0.01281 -0.00870 1.80152 A22 1.99288 -0.00033 -0.00912 0.00493 -0.00374 1.98914 A23 2.18376 0.00109 0.01417 -0.00495 0.00926 2.19302 A24 2.09887 -0.00055 -0.00757 -0.00076 -0.01011 2.08876 A25 1.68891 0.00394 -0.07808 -0.05657 -0.12812 1.56079 A26 1.75945 0.00212 -0.02972 0.00586 -0.02568 1.73377 A27 1.53086 -0.00089 -0.02084 -0.04773 -0.06537 1.46549 A28 1.58063 -0.00286 0.08572 0.03575 0.11553 1.69616 A29 2.10638 -0.00114 0.00013 -0.00767 -0.01021 2.09617 A30 2.16547 0.00274 0.01823 0.00293 0.02186 2.18733 A31 1.99447 -0.00136 -0.02380 0.00553 -0.01830 1.97617 A32 1.53011 0.00585 -0.08963 -0.01840 -0.10325 1.42686 D1 -2.98119 -0.00437 0.03570 0.00355 0.03760 -2.94358 D2 0.19212 -0.00072 0.04303 0.05139 0.09295 0.28507 D3 -0.05047 0.00066 -0.01172 0.01849 0.00666 -0.04382 D4 3.12283 0.00432 -0.00438 0.06633 0.06200 -3.09835 D5 1.76955 0.00203 -0.04941 -0.03549 -0.08237 1.68718 D6 -1.34033 0.00568 -0.04208 0.01235 -0.02702 -1.36735 D7 -1.52509 0.00297 -0.04437 -0.01815 -0.06104 -1.58613 D8 1.81573 -0.00202 0.00025 -0.03308 -0.03301 1.78272 D9 1.91351 -0.00544 0.00297 -0.01554 -0.01528 1.89823 D10 -2.25097 -0.00122 -0.01505 -0.00926 -0.02293 -2.27389 D11 -0.02600 -0.00120 -0.00589 -0.00557 -0.01086 -0.03686 D12 3.09552 -0.00466 -0.01065 -0.05501 -0.06561 3.02991 D13 -3.13752 0.00244 0.00098 0.04007 0.04179 -3.09574 D14 -0.01601 -0.00103 -0.00379 -0.00937 -0.01296 -0.02897 D15 -2.30065 0.00111 -0.01389 0.00931 -0.00301 -2.30365 D16 1.86398 0.00153 0.00676 0.02792 0.03185 1.89583 D17 -3.13032 -0.00464 0.00239 -0.07038 -0.06860 3.08426 D18 -0.24983 0.00001 -0.05566 -0.04419 -0.09822 -0.34805 D19 1.41972 -0.00683 0.05184 -0.02676 0.02258 1.44231 D20 0.03243 -0.00111 0.00747 -0.01845 -0.01099 0.02144 D21 2.91291 0.00354 -0.05058 0.00775 -0.04060 2.87231 D22 -1.70071 -0.00330 0.05692 0.02518 0.08020 -1.62052 D23 1.60223 -0.00214 0.05152 0.01221 0.06174 1.66398 D24 -1.78681 0.00262 -0.00342 0.03826 0.03466 -1.75215 D25 -0.14589 0.00205 -0.00282 0.02125 0.01582 -0.13007 D26 -1.98236 0.00394 -0.01355 0.02137 0.00728 -1.97508 D27 2.20802 0.00032 0.00794 0.00524 0.00886 2.21688 D28 0.24348 -0.00028 0.01321 -0.01921 -0.00403 0.23945 D29 -1.93166 -0.00289 -0.02286 -0.03449 -0.05499 -1.98665 D30 2.24281 -0.00170 -0.01408 -0.01758 -0.03344 2.20938 D31 0.24840 -0.00045 0.01304 -0.02205 -0.00651 0.24189 D32 1.69502 -0.00510 0.01815 -0.06745 -0.05149 1.64354 D33 -1.57990 -0.00325 -0.01164 -0.07411 -0.08751 -1.66741 D34 0.04033 0.00080 0.01066 -0.00676 0.00181 0.04215 D35 1.67721 0.00078 -0.03290 -0.06156 -0.09208 1.58514 D36 -1.67215 0.00206 -0.07883 -0.05615 -0.13180 -1.80395 D37 1.59875 -0.00148 0.08776 0.07435 0.15708 1.75584 D38 -3.04755 -0.00150 0.04421 0.01956 0.06319 -2.98436 D39 -0.11373 -0.00022 -0.00172 0.02497 0.02347 -0.09026 D40 -1.68370 0.00050 0.05630 0.06768 0.11974 -1.56396 D41 -0.04682 0.00048 0.01275 0.01289 0.02585 -0.02097 D42 2.88700 0.00176 -0.03318 0.01830 -0.01387 2.87313 D43 -0.14272 0.00138 -0.00255 0.01752 0.01306 -0.12966 D44 1.66331 0.00245 0.01783 0.05011 0.07179 1.73510 D45 -1.67414 0.00363 -0.02431 0.05381 0.03492 -1.63922 Item Value Threshold Converged? Maximum Force 0.059610 0.000450 NO RMS Force 0.008752 0.000300 NO Maximum Displacement 0.247585 0.001800 NO RMS Displacement 0.059809 0.001200 NO Predicted change in Energy=-2.229445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416949 0.397040 -0.239464 2 6 0 -1.141471 1.535263 -0.208383 3 1 0 -0.785754 -0.594442 -0.510997 4 1 0 0.692649 0.447066 -0.200492 5 1 0 -0.660314 2.530230 -0.103046 6 6 0 -2.583663 1.515807 -0.203700 7 6 0 -3.284265 0.363251 -0.272244 8 1 0 -3.087927 2.495595 -0.066356 9 1 0 -4.392886 0.391318 -0.210517 10 1 0 -2.895438 -0.600319 -0.640416 11 6 0 -1.215988 -0.965986 1.316912 12 1 0 -0.553574 -0.142306 1.616508 13 1 0 -0.690027 -1.929188 1.147990 14 6 0 -2.556840 -0.934720 1.328882 15 1 0 -3.143609 -1.874763 1.148745 16 1 0 -3.176603 -0.099482 1.720216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349612 0.000000 3 H 1.092146 2.180311 0.000000 4 H 1.111409 2.132659 1.834892 0.000000 5 H 2.151357 1.110211 3.153686 2.485876 0.000000 6 C 2.438764 1.442331 2.789276 3.446221 2.176800 7 C 2.867702 2.443205 2.686399 3.978444 3.407278 8 H 3.401180 2.175108 3.878922 4.302002 2.428137 9 H 3.976047 3.446783 3.751455 5.085851 4.303323 10 H 2.701554 2.797099 2.113658 3.763631 3.883926 11 C 2.217793 2.930584 1.914261 2.818178 3.814260 12 H 1.937574 2.547566 2.187376 2.280772 3.179734 13 H 2.722303 3.747796 2.131419 3.062152 4.631672 14 C 2.968573 3.235316 2.576371 3.848051 4.201560 15 H 3.810890 4.180745 3.154908 4.682756 5.209385 16 H 3.420902 3.245558 3.307485 4.354187 4.070796 6 7 8 9 10 6 C 0.000000 7 C 1.350528 0.000000 8 H 1.110464 2.151238 0.000000 9 H 2.130213 1.110693 2.480258 0.000000 10 H 2.183097 1.102363 3.154565 1.846756 0.000000 11 C 3.215912 2.927466 4.171346 3.777300 2.604879 12 H 3.191200 3.358518 4.026599 4.285218 3.284480 13 H 4.157032 3.741980 5.177187 4.576184 3.134984 14 C 2.890434 2.185745 3.741096 2.738465 2.025982 15 H 3.693049 2.654751 4.536474 2.922911 2.210631 16 H 2.581122 2.048319 3.151845 2.334087 2.429501 11 12 13 14 15 11 C 0.000000 12 H 1.098635 0.000000 13 H 1.110374 1.852317 0.000000 14 C 1.341270 2.173413 2.122894 0.000000 15 H 2.137727 3.150951 2.454186 1.122688 0.000000 16 H 2.181168 2.625428 3.139798 1.111248 1.865286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482784 -1.422050 0.408733 2 6 0 -1.401076 -0.641471 -0.198629 3 1 0 0.254525 -1.095723 1.145394 4 1 0 -0.574132 -2.528295 0.352998 5 1 0 -2.232557 -1.074157 -0.793600 6 6 0 -1.293457 0.796838 -0.197002 7 6 0 -0.294371 1.439217 0.445728 8 1 0 -2.035175 1.345853 -0.814714 9 1 0 -0.219154 2.545104 0.375053 10 1 0 0.323434 1.014036 1.253653 11 6 0 1.527297 -0.747014 -0.241276 12 1 0 0.930456 -1.375963 -0.915964 13 1 0 2.237411 -1.315769 0.395266 14 6 0 1.588786 0.592506 -0.271406 15 1 0 2.341599 1.135947 0.359761 16 1 0 1.107226 1.240813 -1.034735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618969 3.5658131 2.2407934 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5511718976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000350 0.006102 0.008671 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133895557155 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0063 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 0.028024432 0.031027648 -0.039313644 2 6 -0.006668154 -0.000336905 -0.000242454 3 1 -0.002254273 -0.000965849 -0.016600108 4 1 -0.006089866 -0.000509043 0.002998461 5 1 -0.001602815 -0.006408709 0.000521203 6 6 0.006436704 0.000855058 -0.001013700 7 6 -0.023675984 0.023063132 -0.039443934 8 1 0.001755877 -0.006504954 0.001139334 9 1 0.006102860 -0.001241610 0.002516385 10 1 0.000330047 0.004685126 -0.008412823 11 6 -0.008421067 -0.027536636 0.037808471 12 1 -0.002652015 -0.002001530 0.017538725 13 1 -0.001326239 0.005908512 -0.003348027 14 6 -0.004093879 -0.025213112 0.039743224 15 1 0.006551826 0.012217103 -0.000900166 16 1 0.007582547 -0.007038232 0.007009054 ------------------------------------------------------------------- Cartesian Forces: Max 0.039743224 RMS 0.015674127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021832799 RMS 0.005334632 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.58D-02 DEPred=-2.23D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-01 DXNew= 8.4853D-01 2.5291D+00 Trust test= 1.16D+00 RLast= 8.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.971 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.30011. Iteration 1 RMS(Cart)= 0.06633039 RMS(Int)= 0.03786436 Iteration 2 RMS(Cart)= 0.02383343 RMS(Int)= 0.00425580 Iteration 3 RMS(Cart)= 0.00151347 RMS(Int)= 0.00367033 Iteration 4 RMS(Cart)= 0.00000376 RMS(Int)= 0.00367033 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00367033 Iteration 1 RMS(Cart)= 0.00074259 RMS(Int)= 0.00072521 Iteration 2 RMS(Cart)= 0.00037977 RMS(Int)= 0.00081056 Iteration 3 RMS(Cart)= 0.00019506 RMS(Int)= 0.00090845 Iteration 4 RMS(Cart)= 0.00010070 RMS(Int)= 0.00096858 Iteration 5 RMS(Cart)= 0.00005229 RMS(Int)= 0.00100163 Iteration 6 RMS(Cart)= 0.00002733 RMS(Int)= 0.00101919 Iteration 7 RMS(Cart)= 0.00001438 RMS(Int)= 0.00102841 Iteration 8 RMS(Cart)= 0.00000762 RMS(Int)= 0.00103324 Iteration 9 RMS(Cart)= 0.00000407 RMS(Int)= 0.00103576 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00103709 Iteration 11 RMS(Cart)= 0.00000119 RMS(Int)= 0.00103778 Iteration 12 RMS(Cart)= 0.00000065 RMS(Int)= 0.00103815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55040 -0.00346 -0.02013 0.00000 -0.02290 2.52750 R2 2.06386 0.00425 0.01012 0.00000 0.01260 2.07646 R3 2.10026 -0.00600 -0.02967 0.00000 -0.02967 2.07058 R4 4.19102 0.02183 0.00000 0.00000 0.00000 4.19102 R5 3.66148 0.01656 0.31867 0.00000 0.32885 3.99033 R6 2.09799 -0.00639 -0.03375 0.00000 -0.03375 2.06424 R7 2.72561 -0.00370 0.14660 0.00000 0.14467 2.87028 R8 3.61743 0.01512 0.27813 0.00000 0.28882 3.90625 R9 4.13354 0.00846 0.54950 0.00000 0.54564 4.67918 R10 2.55213 -0.00225 -0.01530 0.00000 -0.01453 2.53760 R11 2.09847 -0.00640 -0.03455 0.00000 -0.03455 2.06392 R12 2.09891 -0.00598 -0.02883 0.00000 -0.02883 2.07007 R13 2.08316 -0.00151 -0.01264 0.00000 -0.01072 2.07244 R14 4.13046 0.01871 0.00000 0.00000 0.00001 4.13047 R15 3.87076 0.01681 0.32531 0.00000 0.32402 4.19478 R16 3.82855 0.01636 0.36549 0.00000 0.37034 4.19890 R17 2.07612 0.00037 0.02338 0.00000 0.02913 2.10525 R18 2.09830 -0.00524 -0.02485 0.00000 -0.02485 2.07346 R19 2.53463 0.00275 0.01927 0.00000 0.02129 2.55592 R20 2.12157 -0.01351 -0.04507 0.00000 -0.04507 2.07650 R21 2.09995 -0.00629 -0.05308 0.00000 -0.05293 2.04703 A1 2.20195 -0.00388 -0.03747 0.00000 -0.03821 2.16374 A2 2.09116 0.00244 0.01938 0.00000 0.01867 2.10982 A3 1.74655 -0.00003 -0.03155 0.00000 -0.01979 1.72676 A4 1.96787 0.00230 0.01080 0.00000 0.01166 1.97952 A5 1.62016 0.00063 -0.08607 0.00000 -0.08820 1.53196 A6 2.12392 -0.00330 -0.00136 0.00000 0.00193 2.12585 A7 2.12408 0.00367 -0.00634 0.00000 -0.01631 2.10777 A8 2.03212 -0.00049 0.00425 0.00000 0.00710 2.03921 A9 1.58549 0.00367 -0.14421 0.00000 -0.13865 1.44683 A10 2.12947 0.00446 -0.01492 0.00000 -0.02100 2.10846 A11 2.02925 -0.00086 0.00777 0.00000 0.00887 2.03811 A12 2.12197 -0.00370 0.00414 0.00000 0.00492 2.12689 A13 2.08680 0.00204 0.01725 0.00000 0.01376 2.10056 A14 2.18945 -0.00217 -0.03911 0.00000 -0.03988 2.14957 A15 1.68722 0.00016 -0.04099 0.00000 -0.03416 1.65306 A16 1.97438 0.00106 0.01302 0.00000 0.01632 1.99069 A17 1.57491 0.00039 -0.08451 0.00000 -0.08738 1.48753 A18 1.67988 -0.00370 0.15658 0.00000 0.15504 1.83492 A19 1.44908 0.00268 -0.16667 0.00000 -0.16159 1.28749 A20 1.48734 -0.00078 -0.11969 0.00000 -0.12262 1.36472 A21 1.80152 0.00080 -0.01131 0.00000 -0.00866 1.79286 A22 1.98914 0.00067 -0.00487 0.00000 -0.00040 1.98873 A23 2.19302 -0.00240 0.01205 0.00000 0.00827 2.20129 A24 2.08876 0.00219 -0.01314 0.00000 -0.01537 2.07339 A25 1.56079 0.00401 -0.16657 0.00000 -0.15684 1.40395 A26 1.73377 0.00003 -0.03339 0.00000 -0.03702 1.69674 A27 1.46549 -0.00051 -0.08498 0.00000 -0.08315 1.38235 A28 1.69616 -0.00191 0.15020 0.00000 0.14609 1.84225 A29 2.09617 0.00113 -0.01328 0.00000 -0.01616 2.08001 A30 2.18733 -0.00122 0.02842 0.00000 0.02509 2.21241 A31 1.97617 0.00070 -0.02379 0.00000 -0.01949 1.95667 A32 1.42686 0.00336 -0.13423 0.00000 -0.13483 1.29202 D1 -2.94358 -0.00412 0.04889 0.00000 0.04602 -2.89756 D2 0.28507 -0.00251 0.12085 0.00000 0.11798 0.40305 D3 -0.04382 0.00087 0.00865 0.00000 0.00930 -0.03452 D4 -3.09835 0.00247 0.08061 0.00000 0.08126 -3.01709 D5 1.68718 0.00226 -0.10709 0.00000 -0.10264 1.58454 D6 -1.36735 0.00386 -0.03513 0.00000 -0.03068 -1.39803 D7 -1.58613 0.00202 -0.07936 0.00000 -0.07243 -1.65856 D8 1.78272 -0.00276 -0.04292 0.00000 -0.03961 1.74311 D9 1.89823 -0.00316 -0.01986 0.00000 -0.02712 1.87111 D10 -2.27389 -0.00051 -0.02981 0.00000 -0.02767 -2.30156 D11 -0.03686 -0.00033 -0.01412 0.00000 -0.01267 -0.04953 D12 3.02991 -0.00204 -0.08530 0.00000 -0.08448 2.94543 D13 -3.09574 0.00134 0.05433 0.00000 0.05602 -3.03972 D14 -0.02897 -0.00037 -0.01685 0.00000 -0.01579 -0.04476 D15 -2.30365 0.00054 -0.00391 0.00000 0.00182 -2.30184 D16 1.89583 -0.00156 0.04141 0.00000 0.03977 1.93560 D17 3.08426 -0.00243 -0.08919 0.00000 -0.09013 2.99413 D18 -0.34805 0.00184 -0.12770 0.00000 -0.12652 -0.47458 D19 1.44231 -0.00330 0.02936 0.00000 0.02947 1.47177 D20 0.02144 -0.00077 -0.01428 0.00000 -0.01471 0.00673 D21 2.87231 0.00350 -0.05279 0.00000 -0.05110 2.82121 D22 -1.62052 -0.00164 0.10426 0.00000 0.10490 -1.51562 D23 1.66398 -0.00172 0.08027 0.00000 0.07421 1.73819 D24 -1.75215 0.00250 0.04506 0.00000 0.04024 -1.71192 D25 -0.13007 0.00147 0.02057 0.00000 0.01534 -0.11473 D26 -1.97508 0.00204 0.00947 0.00000 0.00887 -1.96621 D27 2.21688 -0.00008 0.01152 0.00000 0.00347 2.22035 D28 0.23945 -0.00100 -0.00524 0.00000 -0.00274 0.23672 D29 -1.98665 0.00094 -0.07149 0.00000 -0.06960 -2.05625 D30 2.20938 -0.00014 -0.04347 0.00000 -0.04944 2.15994 D31 0.24189 -0.00092 -0.00846 0.00000 -0.00460 0.23728 D32 1.64354 -0.00337 -0.06694 0.00000 -0.06876 1.57478 D33 -1.66741 0.00009 -0.11377 0.00000 -0.11590 -1.78331 D34 0.04215 0.00063 0.00236 0.00000 0.00136 0.04351 D35 1.58514 0.00022 -0.11971 0.00000 -0.11693 1.46821 D36 -1.80395 0.00351 -0.17135 0.00000 -0.17000 -1.97394 D37 1.75584 -0.00294 0.20423 0.00000 0.19993 1.95577 D38 -2.98436 -0.00336 0.08216 0.00000 0.08164 -2.90271 D39 -0.09026 -0.00007 0.03052 0.00000 0.02857 -0.06168 D40 -1.56396 0.00053 0.15568 0.00000 0.15220 -1.41176 D41 -0.02097 0.00011 0.03361 0.00000 0.03391 0.01294 D42 2.87313 0.00340 -0.01803 0.00000 -0.01916 2.85397 D43 -0.12966 0.00117 0.01697 0.00000 0.01342 -0.11624 D44 1.73510 -0.00070 0.09333 0.00000 0.09920 1.83429 D45 -1.63922 0.00247 0.04540 0.00000 0.04915 -1.59007 Item Value Threshold Converged? Maximum Force 0.013509 0.000450 NO RMS Force 0.003409 0.000300 NO Maximum Displacement 0.312553 0.001800 NO RMS Displacement 0.079786 0.001200 NO Predicted change in Energy=-6.983817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400133 0.376381 -0.269266 2 6 0 -1.103930 1.513273 -0.237055 3 1 0 -0.791290 -0.577355 -0.649762 4 1 0 0.689732 0.386210 -0.156710 5 1 0 -0.626768 2.481073 -0.067030 6 6 0 -2.622579 1.487049 -0.231448 7 6 0 -3.290648 0.325243 -0.315745 8 1 0 -3.130148 2.429574 -0.014945 9 1 0 -4.376434 0.299427 -0.172983 10 1 0 -2.882809 -0.567075 -0.805812 11 6 0 -1.216837 -0.904731 1.346391 12 1 0 -0.523967 -0.144029 1.773444 13 1 0 -0.726680 -1.844949 1.064188 14 6 0 -2.568250 -0.857389 1.374527 15 1 0 -3.141200 -1.761767 1.126988 16 1 0 -3.180714 -0.106574 1.858855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337494 0.000000 3 H 1.098815 2.153787 0.000000 4 H 1.095706 2.119894 1.834390 0.000000 5 H 2.126497 1.092350 3.117792 2.475816 0.000000 6 C 2.484810 1.518886 2.791123 3.491251 2.235705 7 C 2.891341 2.489848 2.678253 3.984022 3.435945 8 H 3.425385 2.234838 3.861977 4.334388 2.504451 9 H 3.978211 3.490962 3.721467 5.066936 4.339447 10 H 2.709551 2.795665 2.097357 3.754082 3.863512 11 C 2.217792 2.892541 2.067097 2.749700 3.716128 12 H 2.111593 2.669291 2.476118 2.340879 3.207658 13 H 2.611330 3.621217 2.132743 2.911167 4.472595 14 C 2.987469 3.218923 2.708089 3.808631 4.122228 15 H 3.746285 4.091084 3.175177 4.575776 5.074420 16 H 3.534654 3.365973 3.496304 4.391548 4.114315 6 7 8 9 10 6 C 0.000000 7 C 1.342838 0.000000 8 H 1.092178 2.131771 0.000000 9 H 2.118932 1.095435 2.473000 0.000000 10 H 2.148729 1.096691 3.109108 1.839080 0.000000 11 C 3.191598 2.928519 4.078183 3.706959 2.742526 12 H 3.329291 3.498492 4.076021 4.338978 3.520747 13 H 4.046643 3.631512 5.021228 4.410175 3.127100 14 C 2.842270 2.185748 3.612546 2.646232 2.221960 15 H 3.559371 2.541540 4.344131 2.732078 2.286869 16 H 2.687102 2.219783 3.153685 2.392269 2.720526 11 12 13 14 15 11 C 0.000000 12 H 1.114051 0.000000 13 H 1.097225 1.853987 0.000000 14 C 1.352534 2.201615 2.112573 0.000000 15 H 2.117976 3.144024 2.416768 1.098839 0.000000 16 H 2.180937 2.658383 3.110583 1.083241 1.810209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570415 -1.409253 0.426633 2 6 0 -1.419006 -0.605982 -0.224167 3 1 0 0.062491 -1.084515 1.264111 4 1 0 -0.642546 -2.498491 0.332134 5 1 0 -2.187494 -1.000843 -0.892551 6 6 0 -1.220066 0.899817 -0.221769 7 6 0 -0.221704 1.460491 0.479754 8 1 0 -1.829463 1.477732 -0.919984 9 1 0 0.001579 2.527201 0.369060 10 1 0 0.209123 1.004535 1.379322 11 6 0 1.465210 -0.825142 -0.231882 12 1 0 0.983685 -1.470740 -1.001588 13 1 0 2.039092 -1.381174 0.520044 14 6 0 1.595926 0.519903 -0.287716 15 1 0 2.280592 1.021004 0.410552 16 1 0 1.303275 1.166288 -1.106222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796557 3.6231233 2.2632221 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2158594054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 0.001040 0.010961 0.026439 Ang= 3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.124011103444 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0058 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 0.015521946 0.008600392 -0.035748866 2 6 -0.071807030 0.002830038 0.002524530 3 1 -0.000562787 0.000396486 -0.007739276 4 1 0.003455063 -0.000230577 0.002416239 5 1 -0.001411597 0.004107580 0.001065253 6 6 0.069544863 0.001357600 0.001202554 7 6 -0.012597313 0.013524563 -0.033669664 8 1 0.001243515 0.003752302 0.002031022 9 1 -0.003738959 -0.000937920 0.001458237 10 1 0.001995792 -0.002421397 -0.001806053 11 6 -0.012695347 -0.008701769 0.035726433 12 1 -0.011006410 -0.007398816 0.005238668 13 1 0.003254144 -0.000696015 -0.003629475 14 6 0.020194693 -0.022371771 0.026555717 15 1 -0.001600059 -0.001712078 -0.004899759 16 1 0.000209486 0.009901381 0.009274440 ------------------------------------------------------------------- Cartesian Forces: Max 0.071807030 RMS 0.018705254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063324614 RMS 0.007900805 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00893 0.01011 0.01134 0.01330 Eigenvalues --- 0.01424 0.01556 0.01673 0.01844 0.01988 Eigenvalues --- 0.02097 0.02545 0.02593 0.02770 0.03073 Eigenvalues --- 0.04108 0.04480 0.05405 0.06199 0.06782 Eigenvalues --- 0.07001 0.08080 0.09865 0.11923 0.12083 Eigenvalues --- 0.13657 0.21955 0.23631 0.26809 0.29180 Eigenvalues --- 0.37194 0.37659 0.37763 0.38462 0.38607 Eigenvalues --- 0.40308 0.49918 0.68436 0.71144 0.78252 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35060020D-02 EMin= 4.96907019D-03 Quartic linear search produced a step of -0.09226. Iteration 1 RMS(Cart)= 0.03810928 RMS(Int)= 0.00134021 Iteration 2 RMS(Cart)= 0.00140496 RMS(Int)= 0.00062082 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00062082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062082 Iteration 1 RMS(Cart)= 0.00008575 RMS(Int)= 0.00009083 Iteration 2 RMS(Cart)= 0.00004693 RMS(Int)= 0.00010141 Iteration 3 RMS(Cart)= 0.00002585 RMS(Int)= 0.00011458 Iteration 4 RMS(Cart)= 0.00001432 RMS(Int)= 0.00012337 Iteration 5 RMS(Cart)= 0.00000797 RMS(Int)= 0.00012859 Iteration 6 RMS(Cart)= 0.00000445 RMS(Int)= 0.00013158 Iteration 7 RMS(Cart)= 0.00000249 RMS(Int)= 0.00013327 Iteration 8 RMS(Cart)= 0.00000140 RMS(Int)= 0.00013422 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.00013475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52750 0.01183 0.00211 0.01841 0.02131 2.54881 R2 2.07646 0.00086 -0.00116 -0.00420 -0.00501 2.07145 R3 2.07058 0.00368 0.00274 -0.00036 0.00238 2.07297 R4 4.19102 0.01412 0.00000 0.00000 0.00001 4.19103 R5 3.99033 0.01340 -0.03034 0.10627 0.07639 4.06672 R6 2.06424 0.00319 0.00311 0.00874 0.01185 2.07609 R7 2.87028 -0.06332 -0.01335 -0.10225 -0.11467 2.75561 R8 3.90625 0.01090 -0.02665 0.11012 0.08310 3.98935 R9 4.67918 0.00365 -0.05034 0.17954 0.12881 4.80800 R10 2.53760 0.00765 0.00134 0.01852 0.02007 2.55767 R11 2.06392 0.00306 0.00319 0.00902 0.01221 2.07612 R12 2.07007 0.00392 0.00266 0.00181 0.00447 2.07454 R13 2.07244 0.00322 0.00099 -0.01475 -0.01388 2.05857 R14 4.13047 0.01486 0.00000 0.00000 -0.00001 4.13046 R15 4.19478 0.01282 -0.02990 0.12781 0.09983 4.29462 R16 4.19890 0.00820 -0.03417 0.08223 0.04851 4.24741 R17 2.10525 -0.01182 -0.00269 -0.03403 -0.03727 2.06798 R18 2.07346 0.00298 0.00229 0.00179 0.00408 2.07754 R19 2.55592 -0.01192 -0.00196 -0.00782 -0.01074 2.54518 R20 2.07650 0.00335 0.00416 -0.00167 0.00249 2.07900 R21 2.04703 0.00795 0.00488 0.02134 0.02601 2.07304 A1 2.16374 -0.00107 0.00353 -0.02578 -0.02234 2.14141 A2 2.10982 0.00071 -0.00172 0.00766 0.00530 2.11512 A3 1.72676 -0.00009 0.00183 -0.05994 -0.05830 1.66846 A4 1.97952 0.00141 -0.00108 0.02821 0.02698 2.00650 A5 1.53196 0.00137 0.00814 -0.02085 -0.01313 1.51883 A6 2.12585 0.00064 -0.00018 -0.01688 -0.01764 2.10821 A7 2.10777 0.00530 0.00151 0.01758 0.02043 2.12820 A8 2.03921 -0.00583 -0.00065 -0.00265 -0.00389 2.03533 A9 1.44683 0.00224 0.01279 -0.04910 -0.03653 1.41031 A10 2.10846 0.00597 0.00194 0.02454 0.02719 2.13565 A11 2.03811 -0.00569 -0.00082 -0.00384 -0.00494 2.03317 A12 2.12689 -0.00020 -0.00045 -0.02345 -0.02416 2.10273 A13 2.10056 0.00087 -0.00127 0.00053 -0.00078 2.09978 A14 2.14957 -0.00069 0.00368 0.01265 0.01603 2.16559 A15 1.65306 -0.00027 0.00315 -0.07651 -0.07294 1.58012 A16 1.99069 0.00081 -0.00151 -0.00117 -0.00325 1.98744 A17 1.48753 -0.00023 0.00806 -0.00316 0.00509 1.49262 A18 1.83492 -0.00243 -0.01430 0.04439 0.02951 1.86444 A19 1.28749 0.00344 0.01491 -0.03404 -0.01967 1.26782 A20 1.36472 0.00019 0.01131 -0.07156 -0.05974 1.30498 A21 1.79286 -0.00253 0.00080 -0.00343 -0.00242 1.79044 A22 1.98873 0.00082 0.00004 0.03158 0.03194 2.02067 A23 2.20129 -0.00469 -0.00076 -0.05225 -0.05337 2.14793 A24 2.07339 0.00462 0.00142 0.02558 0.02695 2.10034 A25 1.40395 0.00331 0.01447 -0.04078 -0.02761 1.37634 A26 1.69674 -0.00002 0.00342 0.01088 0.01558 1.71232 A27 1.38235 -0.00063 0.00767 -0.08721 -0.07965 1.30270 A28 1.84225 -0.00165 -0.01348 0.05711 0.04386 1.88611 A29 2.08001 0.00295 0.00149 0.01403 0.01576 2.09577 A30 2.21241 -0.00447 -0.00231 -0.06217 -0.06489 2.14753 A31 1.95667 0.00257 0.00180 0.05461 0.05678 2.01346 A32 1.29202 0.00093 0.01244 -0.05853 -0.04593 1.24609 D1 -2.89756 -0.00384 -0.00425 -0.01477 -0.01850 -2.91607 D2 0.40305 -0.00412 -0.01089 0.00037 -0.01001 0.39304 D3 -0.03452 0.00113 -0.00086 0.03551 0.03480 0.00028 D4 -3.01709 0.00085 -0.00750 0.05064 0.04330 -2.97379 D5 1.58454 0.00282 0.00947 -0.02402 -0.01516 1.56938 D6 -1.39803 0.00254 0.00283 -0.00888 -0.00667 -1.40470 D7 -1.65856 0.00171 0.00668 0.01702 0.02430 -1.63426 D8 1.74311 -0.00286 0.00365 -0.02773 -0.02343 1.71968 D9 1.87111 -0.00068 0.00250 0.01320 0.01548 1.88659 D10 -2.30156 0.00026 0.00255 0.01470 0.01785 -2.28371 D11 -0.04953 0.00091 0.00117 0.00577 0.00690 -0.04263 D12 2.94543 0.00143 0.00779 -0.01693 -0.00921 2.93622 D13 -3.03972 0.00013 -0.00517 0.02156 0.01640 -3.02332 D14 -0.04476 0.00065 0.00146 -0.00113 0.00029 -0.04447 D15 -2.30184 0.00056 -0.00017 0.02348 0.02397 -2.27786 D16 1.93560 -0.00454 -0.00367 0.00715 0.00324 1.93884 D17 2.99413 0.00006 0.00832 -0.04044 -0.03203 2.96210 D18 -0.47458 0.00391 0.01167 0.00438 0.01646 -0.45811 D19 1.47177 0.00044 -0.00272 0.00774 0.00465 1.47642 D20 0.00673 -0.00006 0.00136 -0.01853 -0.01716 -0.01043 D21 2.82121 0.00378 0.00471 0.02630 0.03133 2.85254 D22 -1.51562 0.00032 -0.00968 0.02966 0.01951 -1.49611 D23 1.73819 -0.00194 -0.00685 -0.03933 -0.04608 1.69211 D24 -1.71192 0.00171 -0.00371 0.00304 -0.00022 -1.71214 D25 -0.11473 0.00058 -0.00142 0.01928 0.01800 -0.09673 D26 -1.96621 0.00009 -0.00082 -0.03320 -0.03285 -1.99905 D27 2.22035 -0.00078 -0.00032 -0.03730 -0.03698 2.18338 D28 0.23672 -0.00149 0.00025 -0.03649 -0.03609 0.20062 D29 -2.05625 0.00433 0.00642 0.00590 0.01209 -2.04416 D30 2.15994 0.00134 0.00456 -0.00322 0.00094 2.16088 D31 0.23728 -0.00136 0.00042 -0.03466 -0.03445 0.20283 D32 1.57478 -0.00085 0.00634 -0.07773 -0.06996 1.50482 D33 -1.78331 0.00389 0.01069 -0.04672 -0.03386 -1.81717 D34 0.04351 0.00009 -0.00013 0.01464 0.01428 0.05779 D35 1.46821 -0.00051 0.01079 -0.07873 -0.06830 1.39991 D36 -1.97394 0.00455 0.01568 -0.04082 -0.02425 -1.99819 D37 1.95577 -0.00400 -0.01845 0.06236 0.04336 1.99913 D38 -2.90271 -0.00459 -0.00753 -0.03102 -0.03922 -2.94194 D39 -0.06168 0.00046 -0.00264 0.00689 0.00483 -0.05686 D40 -1.41176 0.00045 -0.01404 0.09476 0.08098 -1.33078 D41 0.01294 -0.00015 -0.00313 0.00138 -0.00160 0.01134 D42 2.85397 0.00491 0.00177 0.03929 0.04245 2.89642 D43 -0.11624 0.00075 -0.00124 0.02033 0.01885 -0.09740 D44 1.83429 -0.00346 -0.00915 0.05051 0.03886 1.87315 D45 -1.59007 0.00145 -0.00453 0.08187 0.07621 -1.51386 Item Value Threshold Converged? Maximum Force 0.065101 0.000450 NO RMS Force 0.007407 0.000300 NO Maximum Displacement 0.120310 0.001800 NO RMS Displacement 0.038734 0.001200 NO Predicted change in Energy=-8.350112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395493 0.358021 -0.288781 2 6 0 -1.133581 1.485366 -0.229557 3 1 0 -0.784655 -0.583953 -0.692283 4 1 0 0.689747 0.380593 -0.130419 5 1 0 -0.662527 2.455670 -0.020778 6 6 0 -2.591447 1.453864 -0.231516 7 6 0 -3.291043 0.300441 -0.341198 8 1 0 -3.102286 2.393784 0.018681 9 1 0 -4.375576 0.291995 -0.171254 10 1 0 -2.914103 -0.598147 -0.828160 11 6 0 -1.215930 -0.888745 1.351667 12 1 0 -0.577485 -0.121972 1.801115 13 1 0 -0.704392 -1.805277 1.024639 14 6 0 -2.561365 -0.833378 1.379121 15 1 0 -3.155472 -1.710966 1.083786 16 1 0 -3.117049 -0.042933 1.898577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348772 0.000000 3 H 1.096164 2.148941 0.000000 4 H 1.096966 2.134216 1.849297 0.000000 5 H 2.131493 1.098621 3.115308 2.479236 0.000000 6 C 2.454865 1.458208 2.762156 3.453747 2.183748 7 C 2.896596 2.463972 2.680932 3.987172 3.414202 8 H 3.400822 2.182349 3.839766 4.295891 2.440863 9 H 3.982365 3.455151 3.732756 5.066262 4.300100 10 H 2.747468 2.805283 2.133826 3.799014 3.879080 11 C 2.217795 2.853674 2.111073 2.727528 3.657181 12 H 2.152018 2.648850 2.544284 2.364165 3.157652 13 H 2.549578 3.547611 2.108529 2.838276 4.387518 14 C 2.982001 3.162750 2.740370 3.784464 4.047609 15 H 3.712429 4.003680 3.169441 4.542535 4.979527 16 H 3.514564 3.286152 3.527792 4.334501 3.993948 6 7 8 9 10 6 C 0.000000 7 C 1.353459 0.000000 8 H 1.098637 2.132423 0.000000 9 H 2.129950 1.097800 2.464723 0.000000 10 H 2.161214 1.089347 3.115157 1.832971 0.000000 11 C 3.144254 2.930196 4.013750 3.700918 2.778468 12 H 3.266633 3.483007 3.985062 4.299663 3.549594 13 H 3.970000 3.604209 4.939024 4.393894 3.126156 14 C 2.797595 2.185744 3.543723 2.638464 2.247632 15 H 3.473369 2.468748 4.241020 2.660006 2.225346 16 H 2.655928 2.272613 3.077631 2.445458 2.790080 11 12 13 14 15 11 C 0.000000 12 H 1.094329 0.000000 13 H 1.099386 1.858100 0.000000 14 C 1.346853 2.149408 2.125698 0.000000 15 H 2.123589 3.112150 2.453607 1.100158 0.000000 16 H 2.151456 2.542662 3.112963 1.097006 1.856797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578713 -1.408887 0.446797 2 6 0 -1.390769 -0.575900 -0.235761 3 1 0 0.022001 -1.080494 1.302879 4 1 0 -0.636758 -2.495956 0.311716 5 1 0 -2.131880 -0.969005 -0.945122 6 6 0 -1.195526 0.869161 -0.228781 7 6 0 -0.221821 1.465179 0.498209 8 1 0 -1.773987 1.445405 -0.963851 9 1 0 0.005614 2.529250 0.352643 10 1 0 0.207519 1.042755 1.405899 11 6 0 1.451803 -0.827302 -0.229500 12 1 0 0.991998 -1.422766 -1.024208 13 1 0 1.968478 -1.396555 0.556405 14 6 0 1.578404 0.512019 -0.294349 15 1 0 2.209569 1.042125 0.434324 16 1 0 1.277177 1.099622 -1.170367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3849977 3.6930681 2.3157247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6838959411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001630 0.002958 0.001201 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114009471992 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009888795 0.014241542 -0.028319051 2 6 -0.027850947 -0.000261766 0.001533645 3 1 0.000790104 -0.000984084 -0.008641813 4 1 0.001326679 -0.000246588 0.000405362 5 1 -0.000299309 0.001658975 0.000373025 6 6 0.026191123 -0.003049514 0.000283992 7 6 -0.011077941 0.020354130 -0.024147776 8 1 0.000215190 0.001558374 0.000715805 9 1 -0.002054805 0.000173489 0.000298963 10 1 0.004310412 -0.004630435 -0.005196271 11 6 -0.008107035 -0.014507297 0.025288414 12 1 0.000841746 -0.000746739 0.009838805 13 1 0.001779466 0.000397343 -0.000843419 14 6 0.005292655 -0.014653518 0.024939334 15 1 -0.001807353 0.000612800 -0.000629928 16 1 0.000561218 0.000083288 0.004100911 ------------------------------------------------------------------- Cartesian Forces: Max 0.028319051 RMS 0.010950101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023631176 RMS 0.004140557 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.00D-02 DEPred=-8.35D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 1.4270D+00 1.1569D+00 Trust test= 1.20D+00 RLast= 3.86D-01 DXMaxT set to 1.16D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00894 0.00966 0.01086 0.01340 Eigenvalues --- 0.01413 0.01555 0.01817 0.01845 0.02012 Eigenvalues --- 0.02099 0.02486 0.02742 0.02852 0.03065 Eigenvalues --- 0.04124 0.04453 0.05404 0.06198 0.06734 Eigenvalues --- 0.06994 0.08029 0.09749 0.11720 0.12071 Eigenvalues --- 0.13695 0.21708 0.23321 0.27068 0.28950 Eigenvalues --- 0.30677 0.37671 0.37768 0.38482 0.38571 Eigenvalues --- 0.39088 0.40679 0.69514 0.71175 0.78349 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.12081431D-03 EMin= 4.95994462D-03 Quartic linear search produced a step of 0.52407. Iteration 1 RMS(Cart)= 0.05643183 RMS(Int)= 0.00607030 Iteration 2 RMS(Cart)= 0.00516452 RMS(Int)= 0.00136123 Iteration 3 RMS(Cart)= 0.00001907 RMS(Int)= 0.00136107 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136107 Iteration 1 RMS(Cart)= 0.00014895 RMS(Int)= 0.00015775 Iteration 2 RMS(Cart)= 0.00008479 RMS(Int)= 0.00017603 Iteration 3 RMS(Cart)= 0.00004826 RMS(Int)= 0.00019978 Iteration 4 RMS(Cart)= 0.00002747 RMS(Int)= 0.00021624 Iteration 5 RMS(Cart)= 0.00001564 RMS(Int)= 0.00022633 Iteration 6 RMS(Cart)= 0.00000890 RMS(Int)= 0.00023228 Iteration 7 RMS(Cart)= 0.00000507 RMS(Int)= 0.00023573 Iteration 8 RMS(Cart)= 0.00000288 RMS(Int)= 0.00023771 Iteration 9 RMS(Cart)= 0.00000164 RMS(Int)= 0.00023885 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00023949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54881 0.00386 0.01117 0.00082 0.01200 2.56081 R2 2.07145 0.00158 -0.00262 -0.00534 -0.00724 2.06422 R3 2.07297 0.00137 0.00125 0.00113 0.00238 2.07535 R4 4.19103 0.01435 0.00000 0.00000 0.00000 4.19103 R5 4.06672 0.01133 0.04003 0.15510 0.19515 4.26187 R6 2.07609 0.00141 0.00621 0.00352 0.00973 2.08583 R7 2.75561 -0.02363 -0.06009 -0.06408 -0.12594 2.62967 R8 3.98935 0.00887 0.04355 0.11652 0.16139 4.15074 R9 4.80800 0.00479 0.06751 0.20856 0.27388 5.08188 R10 2.55767 0.00009 0.01052 -0.01556 -0.00685 2.55082 R11 2.07612 0.00140 0.00640 0.00275 0.00915 2.08527 R12 2.07454 0.00207 0.00234 -0.00155 0.00079 2.07533 R13 2.05857 0.00667 -0.00727 0.04270 0.03620 2.09477 R14 4.13046 0.01397 0.00000 0.00000 0.00000 4.13046 R15 4.29462 0.00956 0.05232 0.07461 0.12752 4.42213 R16 4.24741 0.00863 0.02542 0.14514 0.17170 4.41911 R17 2.06798 0.00016 -0.01953 0.01768 -0.00011 2.06788 R18 2.07754 0.00075 0.00214 0.00121 0.00335 2.08088 R19 2.54518 0.00201 -0.00563 0.02842 0.02451 2.56969 R20 2.07900 0.00066 0.00131 -0.00306 -0.00176 2.07724 R21 2.07304 0.00065 0.01363 -0.03007 -0.01619 2.05686 A1 2.14141 -0.00009 -0.01171 0.04471 0.03476 2.17617 A2 2.11512 0.00079 0.00278 -0.00984 -0.00906 2.10606 A3 1.66846 0.00136 -0.03055 -0.01999 -0.04978 1.61868 A4 2.00650 -0.00027 0.01414 -0.03336 -0.02008 1.98642 A5 1.51883 0.00021 -0.00688 -0.03270 -0.03945 1.47938 A6 2.10821 -0.00038 -0.00924 -0.00276 -0.01138 2.09683 A7 2.12820 0.00286 0.01071 -0.00659 0.00256 2.13076 A8 2.03533 -0.00232 -0.00204 0.01296 0.01163 2.04696 A9 1.41031 0.00312 -0.01914 -0.05132 -0.07061 1.33970 A10 2.13565 0.00338 0.01425 -0.03546 -0.02459 2.11106 A11 2.03317 -0.00245 -0.00259 0.02241 0.02131 2.05449 A12 2.10273 -0.00076 -0.01266 0.01485 0.00390 2.10663 A13 2.09978 0.00066 -0.00041 0.02233 0.02111 2.12090 A14 2.16559 -0.00137 0.00840 -0.06840 -0.05921 2.10638 A15 1.58012 0.00240 -0.03823 0.00120 -0.03653 1.54359 A16 1.98744 0.00111 -0.00170 0.04541 0.04344 2.03088 A17 1.49262 0.00014 0.00267 -0.04852 -0.04532 1.44731 A18 1.86444 -0.00399 0.01547 0.05606 0.07019 1.93463 A19 1.26782 0.00252 -0.01031 -0.06724 -0.07637 1.19145 A20 1.30498 0.00068 -0.03131 -0.03766 -0.06792 1.23706 A21 1.79044 -0.00115 -0.00127 -0.02302 -0.02596 1.76448 A22 2.02067 -0.00141 0.01674 -0.06468 -0.04681 1.97385 A23 2.14793 -0.00048 -0.02797 0.08473 0.05690 2.20483 A24 2.10034 0.00240 0.01413 -0.02432 -0.01182 2.08852 A25 1.37634 0.00223 -0.01447 -0.07168 -0.08578 1.29057 A26 1.71232 -0.00161 0.00817 -0.07068 -0.06173 1.65060 A27 1.30270 0.00105 -0.04174 0.02305 -0.01768 1.28502 A28 1.88611 -0.00112 0.02298 0.04449 0.06670 1.95281 A29 2.09577 0.00240 0.00826 -0.01373 -0.00662 2.08915 A30 2.14753 -0.00108 -0.03401 0.07021 0.03680 2.18432 A31 2.01346 -0.00067 0.02976 -0.05934 -0.02912 1.98434 A32 1.24609 0.00267 -0.02407 -0.02962 -0.05398 1.19212 D1 -2.91607 -0.00219 -0.00970 -0.00239 -0.01227 -2.92834 D2 0.39304 -0.00313 -0.00524 -0.02985 -0.03507 0.35798 D3 0.00028 0.00018 0.01824 0.00171 0.01904 0.01932 D4 -2.97379 -0.00076 0.02269 -0.02575 -0.00375 -2.97754 D5 1.56938 0.00133 -0.00795 -0.04970 -0.05717 1.51221 D6 -1.40470 0.00038 -0.00349 -0.07716 -0.07996 -1.48466 D7 -1.63426 0.00108 0.01274 0.02932 0.03929 -1.59496 D8 1.71968 -0.00128 -0.01228 0.02340 0.00914 1.72882 D9 1.88659 -0.00163 0.00811 -0.04801 -0.04168 1.84491 D10 -2.28371 -0.00082 0.00936 -0.06058 -0.05044 -2.33415 D11 -0.04263 0.00017 0.00361 -0.00302 0.00080 -0.04183 D12 2.93622 0.00121 -0.00483 0.01124 0.00576 2.94199 D13 -3.02332 -0.00088 0.00859 -0.02805 -0.01930 -3.04262 D14 -0.04447 0.00015 0.00015 -0.01379 -0.01434 -0.05881 D15 -2.27786 -0.00032 0.01256 -0.02045 -0.00597 -2.28383 D16 1.93884 -0.00311 0.00170 0.00455 0.00520 1.94404 D17 2.96210 0.00138 -0.01678 0.01937 0.00045 2.96256 D18 -0.45811 0.00339 0.00863 0.02391 0.03189 -0.42622 D19 1.47642 -0.00016 0.00244 0.07581 0.07728 1.55370 D20 -0.01043 0.00043 -0.00899 0.00413 -0.00612 -0.01655 D21 2.85254 0.00244 0.01642 0.00866 0.02532 2.87786 D22 -1.49611 -0.00111 0.01023 0.06057 0.07071 -1.42540 D23 1.69211 -0.00013 -0.02415 0.02357 -0.00516 1.68695 D24 -1.71214 0.00174 -0.00012 0.02594 0.02257 -1.68958 D25 -0.09673 0.00043 0.00943 0.01086 0.01956 -0.07717 D26 -1.99905 0.00090 -0.01721 0.04466 0.02900 -1.97005 D27 2.18338 0.00044 -0.01938 0.02065 -0.00006 2.18331 D28 0.20062 -0.00058 -0.01892 -0.01510 -0.03427 0.16635 D29 -2.04416 0.00224 0.00634 -0.07926 -0.07257 -2.11673 D30 2.16088 -0.00063 0.00049 -0.08187 -0.08252 2.07835 D31 0.20283 -0.00035 -0.01805 -0.01696 -0.03512 0.16771 D32 1.50482 0.00011 -0.03666 0.02367 -0.01685 1.48797 D33 -1.81717 0.00358 -0.01775 -0.00678 -0.02993 -1.84710 D34 0.05779 0.00007 0.00748 -0.04411 -0.03780 0.01999 D35 1.39991 0.00040 -0.03579 -0.05731 -0.09287 1.30704 D36 -1.99819 0.00338 -0.01271 -0.07982 -0.09212 -2.09031 D37 1.99913 -0.00361 0.02272 0.05047 0.07257 2.07170 D38 -2.94194 -0.00328 -0.02055 0.03726 0.01750 -2.92444 D39 -0.05686 -0.00031 0.00253 0.01475 0.01825 -0.03860 D40 -1.33078 -0.00037 0.04244 0.01541 0.05592 -1.27486 D41 0.01134 -0.00004 -0.00084 0.00220 0.00085 0.01219 D42 2.89642 0.00293 0.02225 -0.02031 0.00160 2.89802 D43 -0.09740 0.00008 0.00988 0.00881 0.01826 -0.07914 D44 1.87315 -0.00372 0.02037 -0.00481 0.01694 1.89010 D45 -1.51386 -0.00046 0.03994 -0.02125 0.02002 -1.49384 Item Value Threshold Converged? Maximum Force 0.025288 0.000450 NO RMS Force 0.003024 0.000300 NO Maximum Displacement 0.229419 0.001800 NO RMS Displacement 0.060209 0.001200 NO Predicted change in Energy=-5.806402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446624 0.323233 -0.344131 2 6 0 -1.178534 1.456043 -0.212199 3 1 0 -0.821366 -0.613812 -0.762118 4 1 0 0.641432 0.338856 -0.195839 5 1 0 -0.681863 2.411853 0.028755 6 6 0 -2.569973 1.440136 -0.202875 7 6 0 -3.252321 0.288163 -0.374370 8 1 0 -3.091731 2.364397 0.099071 9 1 0 -4.335974 0.232121 -0.205138 10 1 0 -2.792699 -0.567428 -0.908684 11 6 0 -1.216971 -0.828138 1.387784 12 1 0 -0.533631 -0.119475 1.865564 13 1 0 -0.711721 -1.735498 1.021772 14 6 0 -2.575647 -0.777051 1.410261 15 1 0 -3.158949 -1.645887 1.073832 16 1 0 -3.166085 -0.033150 1.941954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355122 0.000000 3 H 1.092336 2.171238 0.000000 4 H 1.098226 2.135567 1.835217 0.000000 5 H 2.134646 1.103772 3.130429 2.469588 0.000000 6 C 2.403338 1.391561 2.754828 3.394994 2.136082 7 C 2.806079 2.385547 2.621726 3.898173 3.358544 8 H 3.370366 2.140636 3.842647 4.257499 2.411361 9 H 3.892900 3.386365 3.657636 4.978559 4.261275 10 H 2.572172 2.680495 1.977319 3.622534 3.769686 11 C 2.217796 2.789068 2.196478 2.706177 3.553989 12 H 2.255286 2.686123 2.689214 2.416655 3.131048 13 H 2.484822 3.453481 2.110086 2.759808 4.264679 14 C 2.970060 3.093705 2.797030 3.764890 3.957788 15 H 3.639335 3.898447 3.146456 4.471483 4.867586 16 H 3.570527 3.287618 3.625862 4.382434 3.976145 6 7 8 9 10 6 C 0.000000 7 C 1.349834 0.000000 8 H 1.103477 2.135576 0.000000 9 H 2.139642 1.098219 2.487425 0.000000 10 H 2.139646 1.108503 3.114577 1.875088 0.000000 11 C 3.083160 2.914440 3.920176 3.659198 2.797258 12 H 3.295075 3.546089 3.979195 4.343875 3.605621 13 H 3.877823 3.535401 4.829592 4.302563 3.069449 14 C 2.741926 2.185744 3.443001 2.593588 2.338495 15 H 3.391226 2.417965 4.127597 2.558920 2.286391 16 H 2.669497 2.340093 3.024893 2.459474 2.924210 11 12 13 14 15 11 C 0.000000 12 H 1.094272 0.000000 13 H 1.101156 1.831729 0.000000 14 C 1.359821 2.193066 2.131610 0.000000 15 H 2.130388 3.138323 2.449421 1.099227 0.000000 16 H 2.176730 2.634977 3.125480 1.088441 1.831559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570497 -1.376149 0.483770 2 6 0 -1.334253 -0.559080 -0.281364 3 1 0 -0.018478 -1.059671 1.371640 4 1 0 -0.607611 -2.465518 0.349614 5 1 0 -2.016669 -0.985360 -1.036948 6 6 0 -1.174493 0.823259 -0.273743 7 6 0 -0.274427 1.413685 0.540708 8 1 0 -1.692434 1.404026 -1.056117 9 1 0 -0.020659 2.477483 0.440594 10 1 0 0.059386 0.913566 1.471958 11 6 0 1.443784 -0.804563 -0.247381 12 1 0 1.079554 -1.450804 -1.051832 13 1 0 1.912537 -1.363889 0.577223 14 6 0 1.553751 0.550144 -0.289676 15 1 0 2.119274 1.075340 0.493045 16 1 0 1.321915 1.171049 -1.153061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4646187 3.7508056 2.4174144 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3997741430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.003486 0.010848 -0.007638 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112151025728 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016687992 0.010065725 -0.015737604 2 6 0.034641187 0.006059095 -0.001381630 3 1 -0.001164353 -0.001383152 -0.008983984 4 1 0.001220123 0.000453701 -0.000120959 5 1 0.001380418 -0.000180963 0.000182526 6 6 -0.029149045 0.010804347 0.002061808 7 6 -0.016313408 -0.004322529 -0.022152555 8 1 -0.000783503 0.000084330 -0.000142787 9 1 -0.000085111 -0.000679152 -0.002088444 10 1 -0.006282936 0.002066181 0.001346139 11 6 -0.013638985 -0.012868105 0.017727453 12 1 -0.004236422 0.002092487 0.008048090 13 1 -0.000123302 -0.001093672 0.000083830 14 6 0.017622323 -0.014597760 0.015090934 15 1 -0.000823146 -0.002030963 -0.000438962 16 1 0.001048166 0.005530429 0.006506145 ------------------------------------------------------------------- Cartesian Forces: Max 0.034641187 RMS 0.010543142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038699869 RMS 0.005518568 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.86D-03 DEPred=-5.81D-03 R= 3.20D-01 Trust test= 3.20D-01 RLast= 5.87D-01 DXMaxT set to 1.16D+00 ITU= 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00698 0.00942 0.01034 0.01342 Eigenvalues --- 0.01392 0.01526 0.01826 0.01940 0.02049 Eigenvalues --- 0.02138 0.02627 0.02721 0.03019 0.03883 Eigenvalues --- 0.04316 0.04484 0.05346 0.06108 0.06584 Eigenvalues --- 0.06932 0.07927 0.09587 0.12014 0.12106 Eigenvalues --- 0.13643 0.22119 0.22507 0.26907 0.28641 Eigenvalues --- 0.36449 0.37765 0.37980 0.38477 0.38631 Eigenvalues --- 0.40551 0.47649 0.69638 0.71737 0.81203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.34737617D-03 EMin= 4.91619491D-03 Quartic linear search produced a step of -0.36696. Iteration 1 RMS(Cart)= 0.05699719 RMS(Int)= 0.00339048 Iteration 2 RMS(Cart)= 0.00321201 RMS(Int)= 0.00179843 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00179838 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00179838 Iteration 1 RMS(Cart)= 0.00030024 RMS(Int)= 0.00027694 Iteration 2 RMS(Cart)= 0.00014744 RMS(Int)= 0.00030961 Iteration 3 RMS(Cart)= 0.00007244 RMS(Int)= 0.00034539 Iteration 4 RMS(Cart)= 0.00003561 RMS(Int)= 0.00036631 Iteration 5 RMS(Cart)= 0.00001752 RMS(Int)= 0.00037725 Iteration 6 RMS(Cart)= 0.00000863 RMS(Int)= 0.00038277 Iteration 7 RMS(Cart)= 0.00000426 RMS(Int)= 0.00038552 Iteration 8 RMS(Cart)= 0.00000210 RMS(Int)= 0.00038688 Iteration 9 RMS(Cart)= 0.00000104 RMS(Int)= 0.00038755 Iteration 10 RMS(Cart)= 0.00000052 RMS(Int)= 0.00038788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56081 0.00490 -0.00440 0.01304 0.01006 2.57087 R2 2.06422 0.00546 0.00266 0.00500 0.00846 2.07268 R3 2.07535 0.00120 -0.00087 0.00070 -0.00017 2.07518 R4 4.19103 0.01578 0.00000 0.00000 -0.00001 4.19102 R5 4.26187 0.00531 -0.07161 0.18453 0.11640 4.37828 R6 2.08583 0.00050 -0.00357 0.00285 -0.00072 2.08510 R7 2.62967 0.03870 0.04622 0.00566 0.05488 2.68455 R8 4.15074 0.00746 -0.05923 0.18315 0.12360 4.27435 R9 5.08188 0.00197 -0.10050 0.31417 0.21451 5.29639 R10 2.55082 0.01531 0.00251 0.01778 0.02211 2.57293 R11 2.08527 0.00040 -0.00336 0.00382 0.00046 2.08573 R12 2.07533 -0.00020 -0.00029 0.00137 0.00108 2.07642 R13 2.09477 -0.00332 -0.01328 -0.00147 -0.01527 2.07950 R14 4.13046 0.01307 0.00000 0.00000 0.00001 4.13046 R15 4.42213 0.00768 -0.04679 0.18598 0.14262 4.56476 R16 4.41911 0.00395 -0.06301 0.13233 0.07050 4.48962 R17 2.06788 0.00354 0.00004 0.00497 0.00340 2.07127 R18 2.08088 0.00082 -0.00123 -0.00297 -0.00420 2.07669 R19 2.56969 -0.00397 -0.00899 -0.00538 -0.01738 2.55231 R20 2.07724 0.00218 0.00065 -0.00185 -0.00121 2.07603 R21 2.05686 0.00676 0.00594 0.01908 0.02388 2.08073 A1 2.17617 -0.00082 -0.01276 0.00232 -0.01063 2.16554 A2 2.10606 -0.00049 0.00333 -0.00209 0.00243 2.10848 A3 1.61868 -0.00072 0.01827 -0.07931 -0.06080 1.55788 A4 1.98642 0.00149 0.00737 -0.00105 0.00556 1.99198 A5 1.47938 0.00362 0.01448 0.00528 0.01996 1.49934 A6 2.09683 -0.00070 0.00418 -0.00935 -0.00593 2.09090 A7 2.13076 -0.00113 -0.00094 0.01559 0.01640 2.14717 A8 2.04696 0.00148 -0.00427 -0.00739 -0.01270 2.03426 A9 1.33970 0.00391 0.02591 -0.08143 -0.05506 1.28464 A10 2.11106 0.00091 0.00902 0.03044 0.04165 2.15271 A11 2.05449 -0.00016 -0.00782 -0.01517 -0.02392 2.03057 A12 2.10663 -0.00113 -0.00143 -0.01713 -0.01981 2.08682 A13 2.12090 0.00046 -0.00775 -0.00602 -0.01193 2.10897 A14 2.10638 0.00157 0.02173 0.03505 0.05592 2.16231 A15 1.54359 -0.00228 0.01340 -0.09362 -0.07876 1.46482 A16 2.03088 -0.00177 -0.01594 -0.03222 -0.04906 1.98182 A17 1.44731 0.00396 0.01663 0.05126 0.06784 1.51515 A18 1.93463 -0.00265 -0.02576 0.05799 0.03229 1.96692 A19 1.19145 0.00478 0.02802 -0.05599 -0.02933 1.16212 A20 1.23706 0.00067 0.02492 -0.06088 -0.03617 1.20089 A21 1.76448 0.00545 0.00953 0.02431 0.03476 1.79923 A22 1.97385 0.00208 0.01718 0.03021 0.04705 2.02090 A23 2.20483 -0.00243 -0.02088 -0.07556 -0.09703 2.10780 A24 2.08852 0.00010 0.00434 0.03803 0.04318 2.13170 A25 1.29057 0.00512 0.03148 -0.08092 -0.05079 1.23977 A26 1.65060 0.00694 0.02265 0.03520 0.05914 1.70974 A27 1.28502 -0.00145 0.00649 -0.07242 -0.06658 1.21845 A28 1.95281 -0.00486 -0.02448 0.08308 0.06049 2.01330 A29 2.08915 0.00118 0.00243 0.03927 0.04294 2.13209 A30 2.18432 -0.00248 -0.01350 -0.08064 -0.09620 2.08813 A31 1.98434 0.00117 0.01068 0.03364 0.04514 2.02948 A32 1.19212 0.00272 0.01981 -0.08153 -0.06217 1.12995 D1 -2.92834 -0.00107 0.00450 0.01751 0.02199 -2.90635 D2 0.35798 0.00169 0.01287 0.02771 0.04063 0.39861 D3 0.01932 0.00027 -0.00699 0.01198 0.00598 0.02531 D4 -2.97754 0.00303 0.00138 0.02218 0.02462 -2.95292 D5 1.51221 0.00404 0.02098 -0.02875 -0.00707 1.50514 D6 -1.48466 0.00680 0.02934 -0.01856 0.01157 -1.47308 D7 -1.59496 0.00223 -0.01442 0.02252 0.01109 -1.58387 D8 1.72882 0.00114 -0.00335 0.02784 0.02631 1.75513 D9 1.84491 0.00182 0.01529 0.01118 0.02523 1.87013 D10 -2.33415 0.00140 0.01851 0.01529 0.03224 -2.30191 D11 -0.04183 0.00037 -0.00029 0.01957 0.01982 -0.02201 D12 2.94199 -0.00242 -0.00212 0.00462 0.00334 2.94532 D13 -3.04262 0.00322 0.00708 0.02972 0.03746 -3.00516 D14 -0.05881 0.00043 0.00526 0.01477 0.02098 -0.03783 D15 -2.28383 0.00036 0.00219 0.01476 0.01692 -2.26691 D16 1.94404 0.00181 -0.00191 -0.01612 -0.01710 1.92694 D17 2.96256 -0.00286 -0.00017 -0.00909 -0.00786 2.95469 D18 -0.42622 -0.00182 -0.01170 -0.02901 -0.03883 -0.46504 D19 1.55370 -0.00605 -0.02836 -0.01176 -0.04081 1.51289 D20 -0.01655 -0.00009 0.00225 0.00595 0.00925 -0.00730 D21 2.87786 0.00096 -0.00929 -0.01396 -0.02171 2.85615 D22 -1.42540 -0.00328 -0.02595 0.00328 -0.02370 -1.44910 D23 1.68695 -0.00404 0.00189 -0.04979 -0.04544 1.64151 D24 -1.68958 -0.00277 -0.00828 -0.06574 -0.07061 -1.76018 D25 -0.07717 -0.00014 -0.00718 0.01180 0.00457 -0.07260 D26 -1.97005 -0.00012 -0.01064 -0.03020 -0.03969 -2.00974 D27 2.18331 -0.00053 0.00002 -0.03377 -0.03007 2.15324 D28 0.16635 0.00005 0.01258 -0.02045 -0.00687 0.15948 D29 -2.11673 0.00083 0.02663 0.01708 0.04182 -2.07491 D30 2.07835 0.00152 0.03028 -0.01909 0.01085 2.08920 D31 0.16771 -0.00011 0.01289 -0.01837 -0.00453 0.16318 D32 1.48797 -0.00220 0.00618 -0.04267 -0.03196 1.45600 D33 -1.84710 -0.00363 0.01098 -0.08062 -0.06149 -1.90860 D34 0.01999 0.00152 0.01387 0.02430 0.03842 0.05841 D35 1.30704 0.00371 0.03408 -0.04245 -0.00746 1.29958 D36 -2.09031 0.00322 0.03380 -0.07501 -0.03717 -2.12749 D37 2.07170 -0.00083 -0.02663 0.12185 0.09151 2.16321 D38 -2.92444 0.00136 -0.00642 0.05510 0.04563 -2.87881 D39 -0.03860 0.00087 -0.00670 0.02253 0.01592 -0.02268 D40 -1.27486 -0.00218 -0.02052 0.07975 0.05909 -1.21577 D41 0.01219 0.00001 -0.00031 0.01300 0.01321 0.02540 D42 2.89802 -0.00048 -0.00059 -0.01956 -0.01650 2.88152 D43 -0.07914 0.00025 -0.00670 0.01119 0.00397 -0.07516 D44 1.89010 0.00378 -0.00622 0.07985 0.06778 1.95787 D45 -1.49384 0.00336 -0.00735 0.05096 0.04100 -1.45284 Item Value Threshold Converged? Maximum Force 0.036893 0.000450 NO RMS Force 0.004732 0.000300 NO Maximum Displacement 0.265359 0.001800 NO RMS Displacement 0.058829 0.001200 NO Predicted change in Energy=-5.302643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392039 0.316635 -0.348495 2 6 0 -1.159636 1.429913 -0.199442 3 1 0 -0.735145 -0.606192 -0.831889 4 1 0 0.689466 0.349950 -0.161044 5 1 0 -0.689667 2.385274 0.090186 6 6 0 -2.579847 1.398127 -0.209505 7 6 0 -3.301577 0.258369 -0.393439 8 1 0 -3.092684 2.321986 0.109370 9 1 0 -4.386810 0.245087 -0.221858 10 1 0 -2.933121 -0.618702 -0.946535 11 6 0 -1.213356 -0.822068 1.368303 12 1 0 -0.604717 -0.097311 1.921167 13 1 0 -0.679263 -1.704569 0.989359 14 6 0 -2.562054 -0.755577 1.396116 15 1 0 -3.195599 -1.589082 1.063274 16 1 0 -3.056606 0.022523 1.998072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360445 0.000000 3 H 1.096814 2.173915 0.000000 4 H 1.098136 2.141723 1.842216 0.000000 5 H 2.135483 1.103390 3.130680 2.471370 0.000000 6 C 2.444472 1.420602 2.794205 3.433574 2.153382 7 C 2.910468 2.449094 2.743406 3.998853 3.402895 8 H 3.394784 2.151240 3.875330 4.273958 2.403928 9 H 3.997417 3.437872 3.798877 5.077723 4.283298 10 H 2.773013 2.810733 2.200999 3.831243 3.889955 11 C 2.217792 2.744473 2.261886 2.707999 3.492117 12 H 2.316883 2.671578 2.802728 2.492098 3.085925 13 H 2.440823 3.386589 2.127556 2.723581 4.187534 14 C 2.983668 3.047778 2.885120 3.770851 3.882813 15 H 3.672165 3.854080 3.257537 4.511378 4.798136 16 H 3.562695 3.226192 3.713912 4.336133 3.850329 6 7 8 9 10 6 C 0.000000 7 C 1.361534 0.000000 8 H 1.103720 2.134238 0.000000 9 H 2.143541 1.098793 2.469409 0.000000 10 H 2.176147 1.100421 3.128584 1.839700 0.000000 11 C 3.047301 2.937983 3.873224 3.706513 2.890921 12 H 3.267603 3.571689 3.914790 4.360506 3.730553 13 H 3.830955 3.555529 4.776204 4.360516 3.163332 14 C 2.686406 2.185747 3.377673 2.636077 2.375803 15 H 3.304926 2.355062 4.027031 2.536675 2.247190 16 H 2.644425 2.415566 2.975908 2.597511 3.016144 11 12 13 14 15 11 C 0.000000 12 H 1.096071 0.000000 13 H 1.098936 1.859328 0.000000 14 C 1.350623 2.130765 2.147310 0.000000 15 H 2.147240 3.110310 2.520069 1.098588 0.000000 16 H 2.123091 2.456020 3.106784 1.101077 1.868271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737921 -1.345774 0.494733 2 6 0 -1.364882 -0.429935 -0.292013 3 1 0 -0.217583 -1.100267 1.428530 4 1 0 -0.886236 -2.421749 0.332926 5 1 0 -2.049924 -0.768214 -1.088101 6 6 0 -1.043013 0.953638 -0.276674 7 6 0 -0.097983 1.493082 0.541674 8 1 0 -1.476891 1.566416 -1.085657 9 1 0 0.242966 2.528334 0.402560 10 1 0 0.194375 1.060291 1.510254 11 6 0 1.326629 -0.961418 -0.218363 12 1 0 0.945863 -1.508620 -1.088398 13 1 0 1.688671 -1.580081 0.614609 14 6 0 1.577765 0.363649 -0.291235 15 1 0 2.176712 0.887809 0.466006 16 1 0 1.418476 0.896634 -1.241459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2632269 3.8435882 2.4120176 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9881445506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998364 0.005614 0.003681 0.056783 Ang= 6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108635406569 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0051 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 0.003638506 0.015005683 -0.015694738 2 6 0.005401237 -0.004270666 -0.002690901 3 1 -0.001792155 0.001053118 -0.004867913 4 1 0.000523528 0.000574530 -0.000088762 5 1 0.000171509 -0.000332324 0.000007176 6 6 -0.005308406 -0.003407384 -0.001695255 7 6 -0.004353482 0.014200618 -0.018745452 8 1 -0.000189703 -0.000230907 -0.000200690 9 1 -0.000483408 0.001078886 0.000169195 10 1 0.002766348 0.001426611 0.000908969 11 6 -0.002752381 -0.012107398 0.018030563 12 1 0.002217419 -0.000315559 0.003792780 13 1 -0.000251438 -0.000363183 0.000560384 14 6 0.002819769 -0.010274950 0.020392407 15 1 -0.000233406 -0.000723225 0.000932703 16 1 -0.002173937 -0.001313850 -0.000810465 ------------------------------------------------------------------- Cartesian Forces: Max 0.020392407 RMS 0.006819093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012182797 RMS 0.002817930 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.52D-03 DEPred=-5.30D-03 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 1.9457D+00 1.4504D+00 Trust test= 6.63D-01 RLast= 4.83D-01 DXMaxT set to 1.45D+00 ITU= 1 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00827 0.00918 0.01021 0.01322 Eigenvalues --- 0.01370 0.01531 0.01815 0.01950 0.02052 Eigenvalues --- 0.02141 0.02589 0.02706 0.03001 0.03844 Eigenvalues --- 0.04261 0.05124 0.05396 0.06458 0.06724 Eigenvalues --- 0.07169 0.08065 0.09593 0.12021 0.12090 Eigenvalues --- 0.13521 0.21676 0.21929 0.26657 0.28299 Eigenvalues --- 0.35841 0.37770 0.37883 0.38433 0.38611 Eigenvalues --- 0.40542 0.41979 0.70491 0.72086 0.80649 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76573338D-03 EMin= 4.91670411D-03 Quartic linear search produced a step of -0.17235. Iteration 1 RMS(Cart)= 0.04022477 RMS(Int)= 0.00212036 Iteration 2 RMS(Cart)= 0.00202725 RMS(Int)= 0.00075920 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00075918 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075918 Iteration 1 RMS(Cart)= 0.00010283 RMS(Int)= 0.00009750 Iteration 2 RMS(Cart)= 0.00005321 RMS(Int)= 0.00010893 Iteration 3 RMS(Cart)= 0.00002778 RMS(Int)= 0.00012232 Iteration 4 RMS(Cart)= 0.00001464 RMS(Int)= 0.00013075 Iteration 5 RMS(Cart)= 0.00000778 RMS(Int)= 0.00013551 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00013811 Iteration 7 RMS(Cart)= 0.00000225 RMS(Int)= 0.00013951 Iteration 8 RMS(Cart)= 0.00000122 RMS(Int)= 0.00014027 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00014068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57087 -0.00508 -0.00173 -0.00977 -0.01208 2.55879 R2 2.07268 0.00124 -0.00146 0.01323 0.01154 2.08422 R3 2.07518 0.00052 0.00003 -0.00142 -0.00139 2.07378 R4 4.19102 0.01210 0.00000 0.00000 0.00000 4.19102 R5 4.37828 0.00730 -0.02006 0.03027 0.01035 4.38863 R6 2.08510 -0.00021 0.00012 -0.00415 -0.00403 2.08108 R7 2.68455 0.00334 -0.00946 0.03259 0.02300 2.70755 R8 4.27435 0.00544 -0.02130 0.08772 0.06909 4.34343 R9 5.29639 0.00147 -0.03697 0.11910 0.08196 5.37834 R10 2.57293 -0.00470 -0.00381 0.00082 -0.00256 2.57037 R11 2.08573 -0.00016 -0.00008 -0.00357 -0.00365 2.08208 R12 2.07642 0.00049 -0.00019 -0.00010 -0.00029 2.07613 R13 2.07950 0.00004 0.00263 -0.01718 -0.01427 2.06522 R14 4.13046 0.01218 0.00000 0.00000 0.00000 4.13047 R15 4.56476 0.00615 -0.02458 0.06170 0.03695 4.60171 R16 4.48962 0.00427 -0.01215 0.00625 -0.00654 4.48308 R17 2.07127 0.00074 -0.00059 -0.00977 -0.01010 2.06118 R18 2.07669 -0.00002 0.00072 -0.00253 -0.00180 2.07488 R19 2.55231 0.00384 0.00300 0.00917 0.01236 2.56466 R20 2.07603 0.00040 0.00021 0.00130 0.00151 2.07754 R21 2.08073 -0.00090 -0.00412 0.01553 0.01175 2.09248 A1 2.16554 -0.00152 0.00183 -0.07589 -0.07523 2.09031 A2 2.10848 0.00043 -0.00042 0.01512 0.01494 2.12343 A3 1.55788 0.00405 0.01048 0.02372 0.03625 1.59413 A4 1.99198 0.00104 -0.00096 0.05410 0.05382 2.04580 A5 1.49934 -0.00028 -0.00344 -0.03665 -0.04088 1.45845 A6 2.09090 -0.00034 0.00102 0.02076 0.02202 2.11292 A7 2.14717 0.00009 -0.00283 -0.03675 -0.04066 2.10650 A8 2.03426 0.00035 0.00219 0.01293 0.01578 2.05004 A9 1.28464 0.00348 0.00949 -0.03942 -0.03090 1.25374 A10 2.15271 -0.00065 -0.00718 -0.01972 -0.02685 2.12586 A11 2.03057 0.00079 0.00412 0.00740 0.01138 2.04195 A12 2.08682 -0.00002 0.00341 0.01047 0.01404 2.10087 A13 2.10897 0.00008 0.00206 -0.00291 -0.00098 2.10799 A14 2.16231 -0.00173 -0.00964 -0.01242 -0.02267 2.13964 A15 1.46482 0.00445 0.01357 0.01817 0.03328 1.49810 A16 1.98182 0.00168 0.00845 0.00988 0.01865 2.00048 A17 1.51515 -0.00047 -0.01169 -0.00510 -0.01706 1.49809 A18 1.96692 -0.00439 -0.00556 0.00586 -0.00010 1.96682 A19 1.16212 0.00405 0.00506 -0.00208 0.00330 1.16543 A20 1.20089 0.00185 0.00623 0.03220 0.03865 1.23954 A21 1.79923 -0.00190 -0.00599 -0.05131 -0.05621 1.74302 A22 2.02090 -0.00089 -0.00811 0.00714 -0.00170 2.01920 A23 2.10780 0.00234 0.01672 -0.00101 0.01591 2.12370 A24 2.13170 -0.00095 -0.00744 -0.00650 -0.01331 2.11839 A25 1.23977 0.00271 0.00875 -0.01234 -0.00374 1.23603 A26 1.70974 -0.00239 -0.01019 -0.03168 -0.04177 1.66796 A27 1.21845 0.00236 0.01147 0.01640 0.02769 1.24614 A28 2.01330 -0.00292 -0.01043 0.02614 0.01555 2.02885 A29 2.13209 -0.00103 -0.00740 -0.00983 -0.01710 2.11499 A30 2.08813 0.00308 0.01658 0.01552 0.03222 2.12035 A31 2.02948 -0.00140 -0.00778 -0.00963 -0.01762 2.01186 A32 1.12995 0.00324 0.01071 -0.02665 -0.01591 1.11404 D1 -2.90635 -0.00074 -0.00379 0.02681 0.02056 -2.88579 D2 0.39861 -0.00155 -0.00700 0.04831 0.03895 0.43755 D3 0.02531 -0.00091 -0.00103 -0.00681 -0.00796 0.01734 D4 -2.95292 -0.00173 -0.00424 0.01470 0.01042 -2.94250 D5 1.50514 0.00116 0.00122 -0.03633 -0.03463 1.47051 D6 -1.47308 0.00035 -0.00199 -0.01483 -0.01624 -1.48933 D7 -1.58387 -0.00208 -0.00191 -0.07890 -0.07875 -1.66262 D8 1.75513 -0.00187 -0.00453 -0.04430 -0.04812 1.70701 D9 1.87013 -0.00089 -0.00435 0.01946 0.01641 1.88655 D10 -2.30191 -0.00082 -0.00556 0.03461 0.02969 -2.27222 D11 -0.02201 0.00014 -0.00342 0.02275 0.01794 -0.00407 D12 2.94532 0.00096 -0.00058 0.01182 0.01051 2.95583 D13 -3.00516 -0.00058 -0.00646 0.04272 0.03489 -2.97028 D14 -0.03783 0.00023 -0.00362 0.03180 0.02746 -0.01037 D15 -2.26691 -0.00021 -0.00292 0.08294 0.07852 -2.18839 D16 1.92694 0.00012 0.00295 0.07233 0.07460 2.00154 D17 2.95469 0.00182 0.00136 0.00018 0.00209 2.95678 D18 -0.46504 0.00223 0.00669 -0.02296 -0.01648 -0.48152 D19 1.51289 -0.00036 0.00703 -0.00553 0.00159 1.51448 D20 -0.00730 0.00091 -0.00159 0.01186 0.01020 0.00290 D21 2.85615 0.00132 0.00374 -0.01128 -0.00836 2.84779 D22 -1.44910 -0.00127 0.00408 0.00615 0.00971 -1.43940 D23 1.64151 0.00178 0.00783 0.03278 0.04177 1.68328 D24 -1.76018 0.00198 0.01217 0.00960 0.02192 -1.73827 D25 -0.07260 0.00008 -0.00079 0.01107 0.01031 -0.06229 D26 -2.00974 0.00073 0.00684 -0.01877 -0.01237 -2.02211 D27 2.15324 0.00116 0.00518 -0.01426 -0.00951 2.14373 D28 0.15948 0.00008 0.00118 -0.02358 -0.02250 0.13698 D29 -2.07491 -0.00030 -0.00721 -0.03343 -0.04023 -2.11514 D30 2.08920 0.00011 -0.00187 -0.03289 -0.03417 2.05503 D31 0.16318 0.00019 0.00078 -0.02243 -0.02190 0.14128 D32 1.45600 0.00074 0.00551 0.00693 0.01144 1.46744 D33 -1.90860 0.00302 0.01060 0.00429 0.01397 -1.89463 D34 0.05841 -0.00032 -0.00662 0.02389 0.01810 0.07651 D35 1.29958 0.00107 0.00129 0.02442 0.02661 1.32619 D36 -2.12749 0.00357 0.00641 0.00659 0.01359 -2.11390 D37 2.16321 -0.00381 -0.01577 0.01720 0.00142 2.16463 D38 -2.87881 -0.00242 -0.00786 0.01773 0.00993 -2.86887 D39 -0.02268 0.00008 -0.00274 -0.00010 -0.00309 -0.02578 D40 -1.21577 -0.00134 -0.01018 0.01622 0.00588 -1.20989 D41 0.02540 0.00005 -0.00228 0.01674 0.01440 0.03979 D42 2.88152 0.00254 0.00284 -0.00108 0.00137 2.88289 D43 -0.07516 0.00000 -0.00068 0.01102 0.01041 -0.06475 D44 1.95787 -0.00341 -0.01168 0.00180 -0.00865 1.94923 D45 -1.45284 -0.00106 -0.00707 -0.01535 -0.02148 -1.47432 Item Value Threshold Converged? Maximum Force 0.005775 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.228146 0.001800 NO RMS Displacement 0.041035 0.001200 NO Predicted change in Energy=-1.177857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422136 0.321860 -0.345226 2 6 0 -1.148035 1.456356 -0.205747 3 1 0 -0.855875 -0.544362 -0.872449 4 1 0 0.657370 0.300910 -0.148985 5 1 0 -0.671479 2.402445 0.095225 6 6 0 -2.580061 1.415698 -0.227843 7 6 0 -3.261612 0.250184 -0.392622 8 1 0 -3.111099 2.334411 0.068647 9 1 0 -4.348184 0.207326 -0.235977 10 1 0 -2.845514 -0.603739 -0.933026 11 6 0 -1.206045 -0.828383 1.381340 12 1 0 -0.579476 -0.123037 1.928686 13 1 0 -0.691818 -1.714048 0.985447 14 6 0 -2.560746 -0.755035 1.417300 15 1 0 -3.185342 -1.596461 1.084840 16 1 0 -3.082605 0.010239 2.024028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354055 0.000000 3 H 1.102921 2.129020 0.000000 4 H 1.097398 2.144240 1.878243 0.000000 5 H 2.141261 1.101260 3.107099 2.498385 0.000000 6 C 2.422168 1.432774 2.688898 3.424898 2.172723 7 C 2.840776 2.440693 2.578587 3.926876 3.402795 8 H 3.384106 2.167924 3.776113 4.287639 2.440713 9 H 3.929237 3.435396 3.628547 5.007184 4.294928 10 H 2.659888 2.766652 1.991446 3.701798 3.849789 11 C 2.217792 2.782488 2.298445 2.662613 3.518252 12 H 2.322362 2.715428 2.846097 2.454839 3.122195 13 H 2.447108 3.417388 2.201557 2.677181 4.211700 14 C 2.973189 3.085496 2.862502 3.731560 3.909846 15 H 3.655182 3.890493 3.219365 4.459684 4.825981 16 H 3.576110 3.287204 3.695333 4.335191 3.905951 6 7 8 9 10 6 C 0.000000 7 C 1.360180 0.000000 8 H 1.101790 2.139959 0.000000 9 H 2.141609 1.098641 2.479449 0.000000 10 H 2.155430 1.092868 3.115544 1.844376 0.000000 11 C 3.084362 2.921576 3.918630 3.682586 2.845104 12 H 3.319739 3.566739 3.988473 4.358677 3.681766 13 H 3.851344 3.515839 4.804526 4.307269 3.090588 14 C 2.723776 2.185749 3.415616 2.618090 2.372344 15 H 3.341049 2.366181 4.060778 2.520001 2.274372 16 H 2.701627 2.435121 3.037450 2.597721 3.029415 11 12 13 14 15 11 C 0.000000 12 H 1.090729 0.000000 13 H 1.097982 1.853007 0.000000 14 C 1.357162 2.141581 2.144551 0.000000 15 H 2.143706 3.110240 2.498274 1.099385 0.000000 16 H 2.153558 2.508487 3.125329 1.107294 1.863898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611494 -1.371827 0.495084 2 6 0 -1.342963 -0.558018 -0.302495 3 1 0 -0.179101 -0.977852 1.430101 4 1 0 -0.612783 -2.461208 0.362688 5 1 0 -1.978086 -0.968211 -1.103202 6 6 0 -1.145854 0.860905 -0.277098 7 6 0 -0.229902 1.442796 0.542978 8 1 0 -1.636727 1.448279 -1.069548 9 1 0 0.031757 2.503859 0.430312 10 1 0 0.079396 0.995804 1.491077 11 6 0 1.423258 -0.844602 -0.212318 12 1 0 1.107023 -1.446498 -1.065199 13 1 0 1.831112 -1.403946 0.639946 14 6 0 1.554246 0.503332 -0.300656 15 1 0 2.105728 1.072740 0.461112 16 1 0 1.367933 1.041511 -1.250262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3594713 3.7629382 2.4127001 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0278891862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998987 0.001219 0.000948 -0.044971 Ang= 5.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108423018671 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0051 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 0.006807819 0.007260982 -0.019350350 2 6 -0.009859986 0.002936303 0.001784078 3 1 0.006029299 -0.000936271 -0.000917623 4 1 -0.000316174 -0.001052698 -0.001608922 5 1 -0.000524030 0.000130349 -0.000180095 6 6 0.005845151 -0.000050889 0.000745950 7 6 -0.009187533 0.017554245 -0.016636720 8 1 0.000189263 -0.000007266 -0.000161844 9 1 -0.000548868 0.000371506 -0.000176558 10 1 0.001600733 -0.004340851 -0.001340649 11 6 -0.012838621 -0.010923735 0.015053992 12 1 0.002937794 0.002306863 0.005338221 13 1 0.000376953 -0.000775358 -0.000105659 14 6 0.007091603 -0.008751830 0.020852577 15 1 -0.000424522 -0.000344320 0.000359480 16 1 0.002821119 -0.003377032 -0.003655878 ------------------------------------------------------------------- Cartesian Forces: Max 0.020852577 RMS 0.007218869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012197612 RMS 0.002772925 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.12D-04 DEPred=-1.18D-03 R= 1.80D-01 Trust test= 1.80D-01 RLast= 2.82D-01 DXMaxT set to 1.45D+00 ITU= 0 1 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.00684 0.00931 0.01075 0.01366 Eigenvalues --- 0.01527 0.01756 0.01912 0.01989 0.02038 Eigenvalues --- 0.02238 0.02491 0.02865 0.03242 0.03959 Eigenvalues --- 0.04235 0.05144 0.05410 0.06432 0.06828 Eigenvalues --- 0.07924 0.08208 0.09918 0.11982 0.12030 Eigenvalues --- 0.13501 0.21760 0.23499 0.26601 0.28179 Eigenvalues --- 0.35781 0.37648 0.37867 0.38483 0.38684 Eigenvalues --- 0.40515 0.42912 0.71110 0.72472 0.80224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.78493778D-04 EMin= 5.02170097D-03 Quartic linear search produced a step of -0.43725. Iteration 1 RMS(Cart)= 0.02242475 RMS(Int)= 0.00073271 Iteration 2 RMS(Cart)= 0.00056335 RMS(Int)= 0.00035699 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00035699 Iteration 1 RMS(Cart)= 0.00004165 RMS(Int)= 0.00004097 Iteration 2 RMS(Cart)= 0.00002244 RMS(Int)= 0.00004575 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00005163 Iteration 4 RMS(Cart)= 0.00000664 RMS(Int)= 0.00005550 Iteration 5 RMS(Cart)= 0.00000364 RMS(Int)= 0.00005777 Iteration 6 RMS(Cart)= 0.00000200 RMS(Int)= 0.00005906 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00005977 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00006017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00645 0.00528 0.00264 0.00827 2.56706 R2 2.08422 -0.00158 -0.00505 -0.00144 -0.00640 2.07782 R3 2.07378 -0.00058 0.00061 0.00119 0.00180 2.07559 R4 4.19102 0.01097 0.00000 0.00000 0.00001 4.19103 R5 4.38863 0.00694 -0.00453 0.07323 0.06882 4.45745 R6 2.08108 -0.00016 0.00176 -0.00001 0.00175 2.08283 R7 2.70755 -0.00510 -0.01006 0.00453 -0.00546 2.70209 R8 4.34343 0.00455 -0.03021 0.06637 0.03570 4.37913 R9 5.37834 0.00103 -0.03583 0.11272 0.07661 5.45495 R10 2.57037 -0.00038 0.00112 -0.00458 -0.00374 2.56663 R11 2.08208 -0.00014 0.00160 -0.00082 0.00078 2.08286 R12 2.07613 0.00050 0.00013 0.00037 0.00049 2.07663 R13 2.06522 0.00538 0.00624 0.00404 0.01024 2.07546 R14 4.13047 0.01220 0.00000 0.00000 -0.00001 4.13046 R15 4.60171 0.00303 -0.01616 0.02149 0.00532 4.60703 R16 4.48308 0.00525 0.00286 0.01949 0.02248 4.50556 R17 2.06118 0.00401 0.00441 0.01063 0.01525 2.07643 R18 2.07488 0.00084 0.00079 0.00135 0.00214 2.07702 R19 2.56466 -0.00231 -0.00540 0.00361 -0.00188 2.56279 R20 2.07754 0.00040 -0.00066 0.00175 0.00109 2.07863 R21 2.09248 -0.00372 -0.00514 -0.00629 -0.01151 2.08097 A1 2.09031 0.00233 0.03290 0.01856 0.05212 2.14243 A2 2.12343 0.00092 -0.00653 -0.00498 -0.01164 2.11179 A3 1.59413 0.00030 -0.01585 -0.00571 -0.02236 1.57177 A4 2.04580 -0.00294 -0.02353 -0.01937 -0.04327 2.00252 A5 1.45845 0.00097 0.01788 0.00059 0.01906 1.47751 A6 2.11292 -0.00083 -0.00963 -0.00384 -0.01368 2.09924 A7 2.10650 0.00267 0.01778 0.00681 0.02518 2.13168 A8 2.05004 -0.00181 -0.00690 -0.00414 -0.01131 2.03873 A9 1.25374 0.00353 0.01351 -0.02838 -0.01483 1.23891 A10 2.12586 0.00134 0.01174 -0.01081 0.00083 2.12669 A11 2.04195 -0.00088 -0.00498 0.00397 -0.00096 2.04099 A12 2.10087 -0.00042 -0.00614 0.00605 -0.00006 2.10081 A13 2.10799 0.00007 0.00043 0.00487 0.00537 2.11335 A14 2.13964 -0.00016 0.00991 -0.02816 -0.01808 2.12157 A15 1.49810 0.00233 -0.01455 0.01555 0.00021 1.49831 A16 2.00048 0.00052 -0.00816 0.01842 0.01016 2.01064 A17 1.49809 0.00136 0.00746 -0.00332 0.00429 1.50239 A18 1.96682 -0.00534 0.00004 0.00632 0.00648 1.97330 A19 1.16543 0.00347 -0.00144 -0.00854 -0.01000 1.15542 A20 1.23954 -0.00025 -0.01690 -0.01988 -0.03657 1.20297 A21 1.74302 0.00227 0.02458 0.00217 0.02616 1.76918 A22 2.01920 -0.00146 0.00074 -0.00510 -0.00401 2.01519 A23 2.12370 0.00042 -0.00696 0.00734 -0.00006 2.12364 A24 2.11839 0.00140 0.00582 -0.00594 -0.00023 2.11816 A25 1.23603 0.00208 0.00163 -0.03258 -0.03071 1.20532 A26 1.66796 0.00128 0.01826 -0.00351 0.01448 1.68244 A27 1.24614 0.00117 -0.01211 0.01191 -0.00006 1.24608 A28 2.02885 -0.00274 -0.00680 0.01274 0.00599 2.03484 A29 2.11499 0.00148 0.00748 -0.00023 0.00715 2.12213 A30 2.12035 -0.00102 -0.01409 -0.00397 -0.01807 2.10228 A31 2.01186 -0.00019 0.00770 -0.00150 0.00618 2.01804 A32 1.11404 0.00457 0.00695 -0.00910 -0.00221 1.11184 D1 -2.88579 -0.00130 -0.00899 0.02206 0.01359 -2.87220 D2 0.43755 -0.00130 -0.01703 0.03020 0.01355 0.45111 D3 0.01734 -0.00013 0.00348 -0.00919 -0.00598 0.01136 D4 -2.94250 -0.00013 -0.00456 -0.00106 -0.00602 -2.94851 D5 1.47051 0.00116 0.01514 -0.01178 0.00335 1.47387 D6 -1.48933 0.00115 0.00710 -0.00365 0.00332 -1.48601 D7 -1.66262 0.00213 0.03443 -0.00860 0.02411 -1.63851 D8 1.70701 0.00053 0.02104 0.01964 0.03929 1.74631 D9 1.88655 -0.00166 -0.00718 -0.00190 -0.00977 1.87678 D10 -2.27222 -0.00081 -0.01298 -0.00626 -0.01987 -2.29209 D11 -0.00407 -0.00040 -0.00784 0.00187 -0.00568 -0.00976 D12 2.95583 -0.00023 -0.00459 -0.00232 -0.00684 2.94899 D13 -2.97028 -0.00048 -0.01525 0.00974 -0.00531 -2.97558 D14 -0.01037 -0.00031 -0.01201 0.00555 -0.00646 -0.01683 D15 -2.18839 -0.00287 -0.03433 -0.00946 -0.04343 -2.23182 D16 2.00154 -0.00368 -0.03262 -0.00248 -0.03471 1.96683 D17 2.95678 0.00021 -0.00091 0.00265 0.00136 2.95815 D18 -0.48152 0.00211 0.00720 -0.01433 -0.00719 -0.48871 D19 1.51448 -0.00280 -0.00070 -0.00221 -0.00301 1.51148 D20 0.00290 0.00008 -0.00446 0.00727 0.00264 0.00554 D21 2.84779 0.00198 0.00366 -0.00971 -0.00591 2.84188 D22 -1.43940 -0.00293 -0.00424 0.00241 -0.00173 -1.44112 D23 1.68328 -0.00084 -0.01826 0.01545 -0.00361 1.67967 D24 -1.73827 0.00089 -0.00958 -0.00210 -0.01210 -1.75036 D25 -0.06229 0.00007 -0.00451 0.00576 0.00124 -0.06105 D26 -2.02211 0.00029 0.00541 0.01113 0.01684 -2.00527 D27 2.14373 0.00069 0.00416 0.00779 0.01200 2.15573 D28 0.13698 0.00015 0.00984 -0.01160 -0.00175 0.13523 D29 -2.11514 0.00210 0.01759 -0.01085 0.00683 -2.10831 D30 2.05503 0.00106 0.01494 -0.01071 0.00404 2.05907 D31 0.14128 0.00031 0.00957 -0.01152 -0.00186 0.13943 D32 1.46744 -0.00069 -0.00500 -0.00174 -0.00694 1.46050 D33 -1.89463 0.00124 -0.00611 -0.02095 -0.02734 -1.92197 D34 0.07651 -0.00098 -0.00791 -0.02513 -0.03335 0.04316 D35 1.32619 0.00102 -0.01164 -0.01326 -0.02526 1.30093 D36 -2.11390 0.00208 -0.00594 -0.03657 -0.04276 -2.15666 D37 2.16463 -0.00369 -0.00062 0.01696 0.01637 2.18100 D38 -2.86887 -0.00169 -0.00434 0.02883 0.02446 -2.84441 D39 -0.02578 -0.00063 0.00135 0.00551 0.00697 -0.01881 D40 -1.20989 -0.00202 -0.00257 -0.00310 -0.00570 -1.21558 D41 0.03979 -0.00002 -0.00630 0.00877 0.00239 0.04219 D42 2.88289 0.00105 -0.00060 -0.01454 -0.01510 2.86779 D43 -0.06475 -0.00022 -0.00455 0.00537 0.00081 -0.06394 D44 1.94923 -0.00172 0.00378 0.00862 0.01186 1.96109 D45 -1.47432 -0.00043 0.00939 -0.01316 -0.00417 -1.47848 Item Value Threshold Converged? Maximum Force 0.006450 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.134541 0.001800 NO RMS Displacement 0.022740 0.001200 NO Predicted change in Energy=-7.758089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414733 0.308462 -0.355326 2 6 0 -1.156868 1.437002 -0.210532 3 1 0 -0.784679 -0.583343 -0.881442 4 1 0 0.667254 0.314899 -0.166538 5 1 0 -0.677267 2.382725 0.090132 6 6 0 -2.586525 1.413755 -0.221152 7 6 0 -3.283362 0.259971 -0.388233 8 1 0 -3.103278 2.337092 0.087499 9 1 0 -4.369560 0.224494 -0.225435 10 1 0 -2.866765 -0.586916 -0.949890 11 6 0 -1.210726 -0.812653 1.384821 12 1 0 -0.593101 -0.108575 1.959432 13 1 0 -0.682270 -1.692262 0.991027 14 6 0 -2.565472 -0.755551 1.409218 15 1 0 -3.183945 -1.600800 1.073117 16 1 0 -3.081358 -0.003936 2.026942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358429 0.000000 3 H 1.099534 2.161120 0.000000 4 H 1.098353 2.142072 1.850955 0.000000 5 H 2.137738 1.102184 3.122988 2.479822 0.000000 6 C 2.440565 1.429886 2.769663 3.434756 2.163578 7 C 2.869227 2.436997 2.682881 3.957213 3.395092 8 H 3.397014 2.165063 3.852751 4.286106 2.426442 9 H 3.957850 3.433917 3.732870 5.037969 4.288423 10 H 2.677250 2.750753 2.083214 3.730442 3.833317 11 C 2.217795 2.758441 2.317336 2.684194 3.488731 12 H 2.358780 2.723120 2.886636 2.507504 3.115758 13 H 2.426344 3.385452 2.178607 2.681393 4.173387 14 C 2.978493 3.068394 2.906544 3.752251 3.892825 15 H 3.654349 3.871051 3.257606 4.476425 4.808136 16 H 3.589385 3.284243 3.750886 4.354894 3.902184 6 7 8 9 10 6 C 0.000000 7 C 1.358203 0.000000 8 H 1.102202 2.138500 0.000000 9 H 2.143262 1.098903 2.482834 0.000000 10 H 2.147622 1.098285 3.111581 1.855159 0.000000 11 C 3.070646 2.930882 3.896882 3.694162 2.871289 12 H 3.323579 3.589549 3.973211 4.375639 3.723239 13 H 3.839650 3.532599 4.786788 4.330109 3.124255 14 C 2.713750 2.185745 3.405967 2.624369 2.384241 15 H 3.334604 2.368100 4.060165 2.534486 2.284977 16 H 2.703448 2.437934 3.040120 2.604774 3.040961 11 12 13 14 15 11 C 0.000000 12 H 1.098800 0.000000 13 H 1.099114 1.858446 0.000000 14 C 1.356169 2.147454 2.144472 0.000000 15 H 2.147540 3.118454 2.504692 1.099963 0.000000 16 H 2.136729 2.491371 3.111140 1.101203 1.862869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616262 -1.385263 0.496424 2 6 0 -1.330011 -0.548461 -0.300855 3 1 0 -0.175783 -1.065110 1.451649 4 1 0 -0.646696 -2.472833 0.345940 5 1 0 -1.961597 -0.954038 -1.107957 6 6 0 -1.135743 0.868066 -0.283961 7 6 0 -0.231911 1.457760 0.540699 8 1 0 -1.617864 1.447850 -1.087864 9 1 0 0.031664 2.518587 0.427737 10 1 0 0.051550 1.005090 1.500370 11 6 0 1.411221 -0.846020 -0.222705 12 1 0 1.116908 -1.434372 -1.102810 13 1 0 1.806432 -1.426273 0.622969 14 6 0 1.553122 0.501409 -0.281817 15 1 0 2.101631 1.057545 0.492630 16 1 0 1.391260 1.038610 -1.229373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3079957 3.7926398 2.4114407 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9182981035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002274 0.002327 0.001542 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107704928406 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0050 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 0.005515958 0.011574655 -0.017078718 2 6 -0.005209927 -0.001009161 0.000136242 3 1 0.000072425 0.000432770 -0.001239938 4 1 0.000084036 0.000078628 -0.000121129 5 1 -0.000057625 -0.000016563 -0.000087946 6 6 0.006525891 0.000989830 0.001044381 7 6 -0.007552489 0.012180767 -0.018839624 8 1 0.000302883 0.000008294 -0.000139789 9 1 0.000218105 -0.000059891 -0.000181183 10 1 -0.000041397 -0.002510108 0.001022756 11 6 -0.006661831 -0.010179594 0.016124370 12 1 -0.000317247 -0.000501572 0.001209882 13 1 0.000167215 -0.000254012 0.000371089 14 6 0.007420533 -0.010476721 0.019741660 15 1 0.000161121 0.000257846 -0.000030050 16 1 -0.000627651 -0.000515168 -0.001932005 ------------------------------------------------------------------- Cartesian Forces: Max 0.019741660 RMS 0.006563258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011005833 RMS 0.002334750 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -7.18D-04 DEPred=-7.76D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.4393D+00 5.7609D-01 Trust test= 9.26D-01 RLast= 1.92D-01 DXMaxT set to 1.45D+00 ITU= 1 0 1 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00597 0.00983 0.01129 0.01365 Eigenvalues --- 0.01549 0.01770 0.01846 0.01983 0.02027 Eigenvalues --- 0.02273 0.02489 0.02955 0.03747 0.03813 Eigenvalues --- 0.04330 0.04797 0.05403 0.06402 0.06830 Eigenvalues --- 0.07862 0.08262 0.09982 0.11980 0.12020 Eigenvalues --- 0.13486 0.21532 0.22963 0.26701 0.28156 Eigenvalues --- 0.35223 0.37756 0.37913 0.38507 0.38733 Eigenvalues --- 0.40414 0.41390 0.71218 0.74023 0.79978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.97726421D-04 EMin= 4.95151779D-03 Quartic linear search produced a step of -0.02707. Iteration 1 RMS(Cart)= 0.01227409 RMS(Int)= 0.00014404 Iteration 2 RMS(Cart)= 0.00013420 RMS(Int)= 0.00006289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006289 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00001325 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001426 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56706 -0.00063 -0.00022 -0.00242 -0.00262 2.56444 R2 2.07782 0.00081 0.00017 0.00044 0.00067 2.07849 R3 2.07559 0.00006 -0.00005 0.00011 0.00006 2.07564 R4 4.19103 0.01100 0.00000 0.00000 0.00000 4.19102 R5 4.45745 0.00572 -0.00186 0.03348 0.03163 4.48908 R6 2.08283 -0.00006 -0.00005 0.00025 0.00020 2.08303 R7 2.70209 -0.00495 0.00015 -0.01734 -0.01723 2.68487 R8 4.37913 0.00463 -0.00097 0.04192 0.04089 4.42002 R9 5.45495 -0.00008 -0.00207 0.05970 0.05760 5.51256 R10 2.56663 0.00187 0.00010 0.00174 0.00178 2.56841 R11 2.08286 -0.00017 -0.00002 0.00012 0.00009 2.08295 R12 2.07663 -0.00024 -0.00001 0.00042 0.00041 2.07703 R13 2.07546 0.00168 -0.00028 0.00832 0.00800 2.08346 R14 4.13046 0.01101 0.00000 0.00000 0.00000 4.13046 R15 4.60703 0.00471 -0.00014 -0.00544 -0.00549 4.60154 R16 4.50556 0.00416 -0.00061 -0.00833 -0.00874 4.49682 R17 2.07643 -0.00052 -0.00041 0.00082 0.00044 2.07687 R18 2.07702 0.00015 -0.00006 0.00028 0.00022 2.07724 R19 2.56279 -0.00145 0.00005 0.00361 0.00368 2.56647 R20 2.07863 -0.00028 -0.00003 0.00093 0.00090 2.07952 R21 2.08097 -0.00111 0.00031 -0.00443 -0.00412 2.07686 A1 2.14243 -0.00003 -0.00141 0.00236 0.00095 2.14338 A2 2.11179 0.00007 0.00031 0.00125 0.00154 2.11333 A3 1.57177 0.00209 0.00061 -0.01042 -0.00980 1.56197 A4 2.00252 0.00020 0.00117 -0.00488 -0.00371 1.99881 A5 1.47751 0.00049 -0.00052 -0.00122 -0.00169 1.47582 A6 2.09924 -0.00035 0.00037 -0.00045 -0.00005 2.09919 A7 2.13168 0.00086 -0.00068 -0.00287 -0.00362 2.12806 A8 2.03873 -0.00041 0.00031 0.00433 0.00465 2.04338 A9 1.23891 0.00331 0.00040 -0.01807 -0.01763 1.22128 A10 2.12669 0.00073 -0.00002 0.00283 0.00263 2.12931 A11 2.04099 -0.00052 0.00003 0.00204 0.00213 2.04313 A12 2.10081 -0.00012 0.00000 -0.00281 -0.00278 2.09803 A13 2.11335 0.00035 -0.00015 -0.00538 -0.00548 2.10788 A14 2.12157 -0.00001 0.00049 0.02195 0.02236 2.14392 A15 1.49831 0.00213 -0.00001 -0.00715 -0.00704 1.49128 A16 2.01064 0.00010 -0.00028 -0.01598 -0.01619 1.99445 A17 1.50239 0.00048 -0.00012 0.01216 0.01204 1.51443 A18 1.97330 -0.00416 -0.00018 -0.00849 -0.00875 1.96454 A19 1.15542 0.00348 0.00027 0.00332 0.00348 1.15891 A20 1.20297 0.00138 0.00099 0.00741 0.00848 1.21144 A21 1.76918 -0.00023 -0.00071 -0.00157 -0.00237 1.76681 A22 2.01519 -0.00061 0.00011 -0.00853 -0.00851 2.00668 A23 2.12364 0.00059 0.00000 0.00526 0.00518 2.12882 A24 2.11816 0.00041 0.00001 -0.00207 -0.00214 2.11602 A25 1.20532 0.00290 0.00083 -0.01443 -0.01361 1.19171 A26 1.68244 -0.00025 -0.00039 -0.00037 -0.00068 1.68177 A27 1.24608 0.00081 0.00000 -0.00214 -0.00216 1.24392 A28 2.03484 -0.00269 -0.00016 -0.00100 -0.00140 2.03344 A29 2.12213 0.00042 -0.00019 -0.00667 -0.00682 2.11531 A30 2.10228 0.00083 0.00049 0.01768 0.01817 2.12045 A31 2.01804 -0.00058 -0.00017 -0.01211 -0.01230 2.00574 A32 1.11184 0.00327 0.00006 0.00235 0.00237 1.11421 D1 -2.87220 -0.00141 -0.00037 0.00338 0.00308 -2.86912 D2 0.45111 -0.00196 -0.00037 -0.00379 -0.00410 0.44701 D3 0.01136 -0.00023 0.00016 -0.00340 -0.00323 0.00814 D4 -2.94851 -0.00078 0.00016 -0.01058 -0.01040 -2.95892 D5 1.47387 0.00160 -0.00009 -0.01120 -0.01125 1.46261 D6 -1.48601 0.00105 -0.00009 -0.01838 -0.01843 -1.50444 D7 -1.63851 -0.00014 -0.00065 0.00332 0.00263 -1.63588 D8 1.74631 -0.00124 -0.00106 0.00896 0.00789 1.75420 D9 1.87678 -0.00014 0.00026 -0.00852 -0.00829 1.86850 D10 -2.29209 -0.00032 0.00054 -0.00607 -0.00552 -2.29762 D11 -0.00976 0.00013 0.00015 0.01200 0.01223 0.00248 D12 2.94899 0.00069 0.00019 0.02438 0.02464 2.97363 D13 -2.97558 -0.00040 0.00014 0.00550 0.00571 -2.96988 D14 -0.01683 0.00016 0.00017 0.01788 0.01811 0.00128 D15 -2.23182 -0.00062 0.00118 0.00061 0.00174 -2.23008 D16 1.96683 -0.00116 0.00094 0.00221 0.00313 1.96997 D17 2.95815 0.00076 -0.00004 0.01967 0.01961 2.97775 D18 -0.48871 0.00251 0.00019 0.01926 0.01958 -0.46912 D19 1.51148 -0.00107 0.00008 0.00897 0.00896 1.52043 D20 0.00554 0.00022 -0.00007 0.00635 0.00630 0.01184 D21 2.84188 0.00197 0.00016 0.00593 0.00627 2.84815 D22 -1.44112 -0.00161 0.00005 -0.00435 -0.00436 -1.44548 D23 1.67967 -0.00039 0.00010 -0.01796 -0.01799 1.66167 D24 -1.75036 0.00131 0.00033 -0.01708 -0.01678 -1.76714 D25 -0.06105 -0.00024 -0.00003 -0.01461 -0.01458 -0.07563 D26 -2.00527 0.00054 -0.00046 0.01326 0.01278 -1.99249 D27 2.15573 0.00051 -0.00032 0.01935 0.01900 2.17473 D28 0.13523 0.00072 0.00005 0.03260 0.03259 0.16782 D29 -2.10831 0.00145 -0.00018 0.01292 0.01281 -2.09550 D30 2.05907 0.00099 -0.00011 0.01970 0.01965 2.07872 D31 0.13943 0.00083 0.00005 0.03411 0.03421 0.17363 D32 1.46050 0.00037 0.00019 0.01493 0.01499 1.47549 D33 -1.92197 0.00219 0.00074 -0.00962 -0.00894 -1.93091 D34 0.04316 0.00045 0.00090 0.01229 0.01320 0.05636 D35 1.30093 0.00123 0.00068 0.01009 0.01081 1.31173 D36 -2.15666 0.00366 0.00116 0.00387 0.00506 -2.15159 D37 2.18100 -0.00283 -0.00044 0.03132 0.03085 2.21185 D38 -2.84441 -0.00206 -0.00066 0.02912 0.02846 -2.81595 D39 -0.01881 0.00037 -0.00019 0.02290 0.02272 0.00391 D40 -1.21558 -0.00104 0.00015 0.00455 0.00467 -1.21091 D41 0.04219 -0.00027 -0.00006 0.00235 0.00228 0.04447 D42 2.86779 0.00216 0.00041 -0.00387 -0.00346 2.86433 D43 -0.06394 -0.00036 -0.00002 -0.01591 -0.01601 -0.07995 D44 1.96109 -0.00243 -0.00032 -0.00242 -0.00272 1.95836 D45 -1.47848 0.00001 0.00011 -0.00774 -0.00760 -1.48609 Item Value Threshold Converged? Maximum Force 0.006258 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.046888 0.001800 NO RMS Displacement 0.012282 0.001200 NO Predicted change in Energy=-2.101823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419731 0.309932 -0.363927 2 6 0 -1.159675 1.435492 -0.199098 3 1 0 -0.790298 -0.572887 -0.905287 4 1 0 0.663457 0.311621 -0.181868 5 1 0 -0.678207 2.376031 0.114944 6 6 0 -2.580129 1.409906 -0.214727 7 6 0 -3.277818 0.257156 -0.392685 8 1 0 -3.101671 2.332860 0.087116 9 1 0 -4.367311 0.231480 -0.249830 10 1 0 -2.872207 -0.608423 -0.942050 11 6 0 -1.207427 -0.804053 1.384554 12 1 0 -0.582570 -0.113308 1.967902 13 1 0 -0.683121 -1.688568 0.995911 14 6 0 -2.563976 -0.745585 1.413530 15 1 0 -3.178382 -1.598266 1.087338 16 1 0 -3.093591 0.000977 2.021815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357045 0.000000 3 H 1.099891 2.160725 0.000000 4 H 1.098383 2.141774 1.849079 0.000000 5 H 2.136561 1.102292 3.122428 2.479909 0.000000 6 C 2.428893 1.420771 2.758956 3.424640 2.158562 7 C 2.858719 2.431560 2.671983 3.947285 3.391946 8 H 3.389466 2.158365 3.843264 4.281817 2.424009 9 H 3.950008 3.426537 3.724467 5.031866 4.282716 10 H 2.681835 2.768092 2.082537 3.731659 3.851992 11 C 2.217795 2.743318 2.338976 2.683024 3.464812 12 H 2.375516 2.725385 2.917119 2.520846 3.104740 13 H 2.431571 3.378594 2.206986 2.683504 4.158977 14 C 2.978465 3.054460 2.924496 3.752240 3.871297 15 H 3.654798 3.864426 3.274890 4.474180 4.794942 16 H 3.596768 3.275716 3.768608 4.366707 3.887302 6 7 8 9 10 6 C 0.000000 7 C 1.359144 0.000000 8 H 1.102252 2.137705 0.000000 9 H 2.141014 1.099119 2.476121 0.000000 10 H 2.165170 1.102520 3.124577 1.849309 0.000000 11 C 3.056734 2.927672 3.887381 3.705186 2.867551 12 H 3.327806 3.601941 3.983336 4.400169 3.735693 13 H 3.829468 3.527959 4.779872 4.337248 3.116810 14 C 2.701411 2.185743 3.394896 2.640727 2.379617 15 H 3.332023 2.375489 4.057103 2.559207 2.278585 16 H 2.692739 2.435031 3.029985 2.614549 3.033953 11 12 13 14 15 11 C 0.000000 12 H 1.099032 0.000000 13 H 1.099230 1.853732 0.000000 14 C 1.358117 2.152458 2.145050 0.000000 15 H 2.145641 3.117489 2.498568 1.100437 0.000000 16 H 2.147507 2.514198 3.117275 1.099025 1.854188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633125 -1.373328 0.503564 2 6 0 -1.324040 -0.536468 -0.311220 3 1 0 -0.209559 -1.052394 1.466555 4 1 0 -0.671512 -2.461944 0.362534 5 1 0 -1.944109 -0.941912 -1.127416 6 6 0 -1.121789 0.869673 -0.289957 7 6 0 -0.223546 1.455594 0.544984 8 1 0 -1.600121 1.457281 -1.090503 9 1 0 0.028975 2.520300 0.441558 10 1 0 0.077034 1.009921 1.507573 11 6 0 1.398848 -0.858097 -0.220479 12 1 0 1.117873 -1.454659 -1.099705 13 1 0 1.794524 -1.437038 0.626027 14 6 0 1.552764 0.489716 -0.285241 15 1 0 2.114069 1.037106 0.486938 16 1 0 1.398157 1.040801 -1.223462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3120437 3.8054052 2.4268567 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9970960863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000653 0.001390 0.003910 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107571605511 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0050 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 0.008043433 0.008041797 -0.016115309 2 6 0.001070388 0.001139046 0.000025005 3 1 -0.000124158 0.000360700 -0.000497567 4 1 0.000141357 0.000121565 0.000138932 5 1 0.000105911 0.000135854 -0.000013090 6 6 -0.001563063 0.000657403 -0.000693741 7 6 -0.008169204 0.009233933 -0.018877678 8 1 -0.000141081 0.000049937 0.000079086 9 1 0.000063806 -0.000023845 0.000537984 10 1 0.000253616 0.001154586 0.001988046 11 6 -0.007571779 -0.009948177 0.016729036 12 1 -0.000937829 0.000313519 0.000308336 13 1 -0.000102949 -0.000187518 -0.000229556 14 6 0.008406735 -0.012059122 0.018040192 15 1 0.000197833 0.000239172 -0.000652562 16 1 0.000326983 0.000771149 -0.000767116 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877678 RMS 0.006275075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011192697 RMS 0.002236837 Search for a local minimum. Step number 12 out of a maximum of 100 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 9 10 11 12 DE= -1.33D-04 DEPred=-2.10D-04 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4393D+00 4.1572D-01 Trust test= 6.34D-01 RLast= 1.39D-01 DXMaxT set to 1.45D+00 ITU= 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00506 0.00618 0.00977 0.01200 0.01424 Eigenvalues --- 0.01604 0.01631 0.01907 0.02006 0.02086 Eigenvalues --- 0.02195 0.02458 0.02962 0.03184 0.04049 Eigenvalues --- 0.04368 0.04648 0.05391 0.06433 0.06959 Eigenvalues --- 0.07895 0.08442 0.09977 0.12028 0.12048 Eigenvalues --- 0.13498 0.21673 0.22895 0.27136 0.28173 Eigenvalues --- 0.35795 0.37846 0.37931 0.38506 0.38739 Eigenvalues --- 0.40487 0.43126 0.72609 0.74191 0.81111 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.86984867D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75077 0.24923 Iteration 1 RMS(Cart)= 0.01306827 RMS(Int)= 0.00012984 Iteration 2 RMS(Cart)= 0.00012893 RMS(Int)= 0.00005530 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005530 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001359 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001454 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56444 0.00213 0.00065 0.00264 0.00328 2.56772 R2 2.07849 0.00048 -0.00017 -0.00209 -0.00224 2.07625 R3 2.07564 0.00016 -0.00001 0.00049 0.00047 2.07612 R4 4.19102 0.01073 0.00000 0.00000 -0.00001 4.19102 R5 4.48908 0.00534 -0.00788 0.02502 0.01728 4.50635 R6 2.08303 0.00016 -0.00005 0.00044 0.00039 2.08342 R7 2.68487 0.00305 0.00429 -0.00511 -0.00077 2.68410 R8 4.42002 0.00406 -0.01019 0.02193 0.01181 4.43184 R9 5.51256 -0.00048 -0.01436 0.04393 0.02950 5.54206 R10 2.56841 0.00116 -0.00044 0.00093 0.00054 2.56895 R11 2.08295 0.00013 -0.00002 0.00000 -0.00002 2.08293 R12 2.07703 0.00001 -0.00010 0.00016 0.00006 2.07710 R13 2.08346 -0.00045 -0.00199 0.00307 0.00105 2.08451 R14 4.13046 0.01119 0.00000 0.00000 0.00001 4.13047 R15 4.60154 0.00480 0.00137 -0.02867 -0.02730 4.57424 R16 4.49682 0.00338 0.00218 -0.02820 -0.02599 4.47083 R17 2.07687 -0.00024 -0.00011 0.00354 0.00347 2.08034 R18 2.07724 0.00018 -0.00005 0.00034 0.00029 2.07753 R19 2.56647 -0.00243 -0.00092 0.00006 -0.00090 2.56557 R20 2.07952 -0.00010 -0.00022 0.00044 0.00022 2.07974 R21 2.07686 0.00016 0.00103 -0.00367 -0.00265 2.07421 A1 2.14338 -0.00040 -0.00024 -0.00106 -0.00134 2.14204 A2 2.11333 0.00012 -0.00038 -0.00179 -0.00215 2.11119 A3 1.56197 0.00170 0.00244 -0.00763 -0.00520 1.55677 A4 1.99881 0.00053 0.00092 -0.00041 0.00048 1.99929 A5 1.47582 0.00083 0.00042 0.00752 0.00801 1.48383 A6 2.09919 -0.00032 0.00001 -0.00181 -0.00177 2.09742 A7 2.12806 0.00056 0.00090 0.00108 0.00196 2.13002 A8 2.04338 -0.00027 -0.00116 0.00050 -0.00066 2.04273 A9 1.22128 0.00343 0.00439 -0.00928 -0.00494 1.21634 A10 2.12931 0.00039 -0.00065 -0.00338 -0.00398 2.12534 A11 2.04313 -0.00015 -0.00053 0.00252 0.00197 2.04510 A12 2.09803 -0.00027 0.00069 0.00074 0.00140 2.09944 A13 2.10788 0.00027 0.00136 0.00153 0.00291 2.11079 A14 2.14392 -0.00056 -0.00557 -0.01220 -0.01772 2.12620 A15 1.49128 0.00208 0.00175 0.02028 0.02202 1.51329 A16 1.99445 0.00063 0.00403 0.01063 0.01461 2.00906 A17 1.51443 0.00055 -0.00300 -0.00738 -0.01035 1.50407 A18 1.96454 -0.00383 0.00218 -0.01348 -0.01123 1.95331 A19 1.15891 0.00396 -0.00087 0.01194 0.01105 1.16996 A20 1.21144 0.00063 -0.00211 0.00395 0.00184 1.21329 A21 1.76681 0.00049 0.00059 -0.00699 -0.00643 1.76039 A22 2.00668 0.00005 0.00212 0.00664 0.00876 2.01544 A23 2.12882 0.00032 -0.00129 -0.00901 -0.01025 2.11857 A24 2.11602 0.00006 0.00053 0.00057 0.00113 2.11715 A25 1.19171 0.00291 0.00339 -0.01091 -0.00758 1.18414 A26 1.68177 0.00102 0.00017 0.00195 0.00198 1.68375 A27 1.24392 0.00068 0.00054 0.00517 0.00577 1.24969 A28 2.03344 -0.00344 0.00035 -0.01130 -0.01090 2.02253 A29 2.11531 0.00015 0.00170 0.00250 0.00420 2.11951 A30 2.12045 0.00041 -0.00453 -0.00199 -0.00659 2.11386 A31 2.00574 -0.00003 0.00306 0.00139 0.00449 2.01024 A32 1.11421 0.00333 -0.00059 0.01234 0.01176 1.12597 D1 -2.86912 -0.00145 -0.00077 0.01425 0.01345 -2.85567 D2 0.44701 -0.00123 0.00102 0.01576 0.01676 0.46377 D3 0.00814 -0.00015 0.00080 -0.00109 -0.00024 0.00790 D4 -2.95892 0.00007 0.00259 0.00042 0.00308 -2.95584 D5 1.46261 0.00184 0.00280 0.00321 0.00615 1.46876 D6 -1.50444 0.00206 0.00459 0.00472 0.00946 -1.49498 D7 -1.63588 0.00026 -0.00066 -0.01109 -0.01163 -1.64751 D8 1.75420 -0.00091 -0.00197 0.00352 0.00160 1.75579 D9 1.86850 -0.00008 0.00206 0.02305 0.02507 1.89356 D10 -2.29762 -0.00021 0.00138 0.02162 0.02295 -2.27467 D11 0.00248 -0.00001 -0.00305 0.00227 -0.00071 0.00176 D12 2.97363 -0.00033 -0.00614 0.00161 -0.00449 2.96915 D13 -2.96988 0.00021 -0.00142 0.00396 0.00262 -2.96726 D14 0.00128 -0.00011 -0.00451 0.00330 -0.00115 0.00012 D15 -2.23008 -0.00057 -0.00043 0.01984 0.01941 -2.21067 D16 1.96997 -0.00049 -0.00078 0.01694 0.01613 1.98610 D17 2.97775 -0.00031 -0.00489 -0.00120 -0.00605 2.97170 D18 -0.46912 0.00117 -0.00488 0.00045 -0.00436 -0.47349 D19 1.52043 -0.00217 -0.00223 -0.00465 -0.00692 1.51351 D20 0.01184 0.00001 -0.00157 -0.00067 -0.00219 0.00965 D21 2.84815 0.00149 -0.00156 0.00098 -0.00051 2.84764 D22 -1.44548 -0.00186 0.00109 -0.00412 -0.00306 -1.44854 D23 1.66167 -0.00025 0.00448 0.00871 0.01333 1.67501 D24 -1.76714 0.00110 0.00418 0.00911 0.01345 -1.75369 D25 -0.07563 0.00012 0.00363 -0.00148 0.00214 -0.07349 D26 -1.99249 0.00025 -0.00319 0.00921 0.00607 -1.98642 D27 2.17473 0.00028 -0.00474 0.00904 0.00442 2.17915 D28 0.16782 -0.00013 -0.00812 0.00241 -0.00568 0.16213 D29 -2.09550 0.00054 -0.00319 0.01007 0.00691 -2.08859 D30 2.07872 0.00077 -0.00490 0.00844 0.00351 2.08223 D31 0.17363 -0.00012 -0.00853 0.00265 -0.00588 0.16775 D32 1.47549 -0.00057 -0.00374 -0.00036 -0.00398 1.47151 D33 -1.93091 0.00122 0.00223 -0.00752 -0.00510 -1.93601 D34 0.05636 -0.00050 -0.00329 -0.01591 -0.01920 0.03716 D35 1.31173 0.00090 -0.00269 -0.00888 -0.01156 1.30017 D36 -2.15159 0.00292 -0.00126 -0.00154 -0.00277 -2.15436 D37 2.21185 -0.00343 -0.00769 -0.00970 -0.01747 2.19439 D38 -2.81595 -0.00203 -0.00709 -0.00267 -0.00983 -2.82578 D39 0.00391 -0.00001 -0.00566 0.00467 -0.00104 0.00287 D40 -1.21091 -0.00153 -0.00116 -0.01653 -0.01767 -1.22858 D41 0.04447 -0.00012 -0.00057 -0.00950 -0.01004 0.03443 D42 2.86433 0.00189 0.00086 -0.00216 -0.00124 2.86309 D43 -0.07995 0.00015 0.00399 -0.00176 0.00226 -0.07769 D44 1.95836 -0.00124 0.00068 -0.01124 -0.01055 1.94781 D45 -1.48609 0.00069 0.00189 -0.00409 -0.00217 -1.48826 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.041825 0.001800 NO RMS Displacement 0.013049 0.001200 NO Predicted change in Energy=-1.019553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423134 0.304207 -0.364590 2 6 0 -1.158710 1.435899 -0.208119 3 1 0 -0.794549 -0.575262 -0.908408 4 1 0 0.660460 0.304843 -0.183432 5 1 0 -0.670790 2.376096 0.097599 6 6 0 -2.578941 1.418829 -0.217538 7 6 0 -3.279868 0.265709 -0.382067 8 1 0 -3.095524 2.345635 0.080963 9 1 0 -4.368158 0.239350 -0.230194 10 1 0 -2.862950 -0.594985 -0.931758 11 6 0 -1.208642 -0.803859 1.388625 12 1 0 -0.604703 -0.097672 1.978938 13 1 0 -0.669419 -1.682044 1.005644 14 6 0 -2.565509 -0.762952 1.409313 15 1 0 -3.170788 -1.618682 1.073791 16 1 0 -3.101432 -0.020749 2.014873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358779 0.000000 3 H 1.098705 2.160506 0.000000 4 H 1.098633 2.142260 1.848574 0.000000 5 H 2.137212 1.102497 3.120557 2.478163 0.000000 6 C 2.431360 1.420365 2.763649 3.425762 2.157942 7 C 2.857047 2.428767 2.676019 3.945525 3.389852 8 H 3.392287 2.159267 3.847724 4.282773 2.424982 9 H 3.947845 3.425313 3.727499 5.029262 4.282950 10 H 2.661377 2.748195 2.068627 3.712694 3.833075 11 C 2.217791 2.751109 2.345227 2.682187 3.473924 12 H 2.384659 2.728000 2.932730 2.537419 3.108590 13 H 2.425570 3.381448 2.214547 2.670243 4.158491 14 C 2.979149 3.070849 2.922902 3.752851 3.894121 15 H 3.649115 3.875850 3.265632 4.467551 4.812607 16 H 3.597321 3.292064 3.764939 4.369254 3.915204 6 7 8 9 10 6 C 0.000000 7 C 1.359431 0.000000 8 H 1.102239 2.138801 0.000000 9 H 2.143041 1.099152 2.480495 0.000000 10 H 2.155509 1.103076 3.118805 1.858484 0.000000 11 C 3.065587 2.927337 3.897386 3.700190 2.857366 12 H 3.319925 3.586489 3.971933 4.376922 3.717412 13 H 3.841596 3.540329 4.791995 4.347381 3.121986 14 C 2.721579 2.185748 3.421804 2.634794 2.365862 15 H 3.353250 2.383768 4.087442 2.566390 2.272652 16 H 2.707220 2.420582 3.056111 2.590864 3.011521 11 12 13 14 15 11 C 0.000000 12 H 1.100869 0.000000 13 H 1.099384 1.860571 0.000000 14 C 1.357641 2.147517 2.145422 0.000000 15 H 2.147806 3.117299 2.503099 1.100550 0.000000 16 H 2.141985 2.498172 3.113379 1.097625 1.855757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619925 -1.376681 0.503013 2 6 0 -1.327820 -0.543690 -0.304015 3 1 0 -0.200134 -1.055693 1.466286 4 1 0 -0.652109 -2.465380 0.359161 5 1 0 -1.952846 -0.955294 -1.113598 6 6 0 -1.136684 0.863661 -0.287769 7 6 0 -0.231291 1.453606 0.537023 8 1 0 -1.625812 1.447360 -1.084626 9 1 0 0.020642 2.518173 0.430433 10 1 0 0.068416 0.995234 1.494545 11 6 0 1.405328 -0.848863 -0.230713 12 1 0 1.120510 -1.421823 -1.126541 13 1 0 1.802608 -1.443401 0.604355 14 6 0 1.560346 0.499224 -0.273341 15 1 0 2.115835 1.038194 0.509062 16 1 0 1.403173 1.059089 -1.204271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3269877 3.7850283 2.4165316 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9500363718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001146 -0.000804 -0.003017 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107469355901 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0050 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 0.007362686 0.010231689 -0.016009465 2 6 0.002293096 0.000088441 0.000448497 3 1 -0.000430760 -0.000469948 -0.000373022 4 1 -0.000044611 0.000046473 0.000251788 5 1 0.000081872 0.000025624 0.000028551 6 6 -0.001784457 0.000546659 0.000216791 7 6 -0.007254565 0.009238872 -0.019296922 8 1 -0.000000957 0.000054890 0.000005801 9 1 0.000545264 -0.000368556 0.000063423 10 1 -0.001382221 0.000605929 0.001799983 11 6 -0.006473825 -0.009135730 0.016803850 12 1 -0.000752810 -0.000875054 -0.000651373 13 1 0.000077492 0.000248945 0.000055825 14 6 0.008070375 -0.011737203 0.017037386 15 1 0.000414681 0.000424577 -0.000449234 16 1 -0.000721262 0.001074392 0.000068122 ------------------------------------------------------------------- Cartesian Forces: Max 0.019296922 RMS 0.006201647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010730643 RMS 0.002166397 Search for a local minimum. Step number 13 out of a maximum of 100 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 9 10 11 12 13 DE= -1.02D-04 DEPred=-1.02D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 2.4393D+00 2.9498D-01 Trust test= 1.00D+00 RLast= 9.83D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00459 0.00526 0.00914 0.01251 0.01435 Eigenvalues --- 0.01559 0.01840 0.01897 0.02081 0.02088 Eigenvalues --- 0.02170 0.02463 0.02677 0.03025 0.04281 Eigenvalues --- 0.04479 0.04846 0.05534 0.06502 0.07004 Eigenvalues --- 0.07883 0.08419 0.09944 0.12036 0.12124 Eigenvalues --- 0.13479 0.21703 0.24448 0.27677 0.28707 Eigenvalues --- 0.36696 0.37844 0.38041 0.38494 0.38885 Eigenvalues --- 0.40500 0.48631 0.72343 0.74474 0.81715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.52094451D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08754 -0.01478 -0.07276 Iteration 1 RMS(Cart)= 0.01147681 RMS(Int)= 0.00010304 Iteration 2 RMS(Cart)= 0.00012299 RMS(Int)= 0.00004659 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004659 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00001107 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001181 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56772 0.00058 0.00010 0.00030 0.00040 2.56812 R2 2.07625 0.00132 -0.00015 0.00499 0.00487 2.08113 R3 2.07612 0.00000 0.00005 0.00015 0.00020 2.07631 R4 4.19102 0.01054 0.00000 0.00000 0.00001 4.19102 R5 4.50635 0.00479 0.00381 0.01930 0.02321 4.52956 R6 2.08342 0.00007 0.00005 -0.00037 -0.00033 2.08309 R7 2.68410 0.00343 -0.00132 0.00254 0.00123 2.68533 R8 4.43184 0.00419 0.00401 0.02784 0.03185 4.46369 R9 5.54206 -0.00076 0.00677 0.03897 0.04575 5.58781 R10 2.56895 0.00152 0.00018 -0.00183 -0.00165 2.56730 R11 2.08293 0.00005 0.00000 -0.00068 -0.00068 2.08225 R12 2.07710 -0.00052 0.00004 -0.00040 -0.00036 2.07673 R13 2.08451 -0.00089 0.00067 -0.00750 -0.00678 2.07773 R14 4.13047 0.01073 0.00000 0.00000 -0.00001 4.13046 R15 4.57424 0.00516 -0.00279 -0.01855 -0.02123 4.55301 R16 4.47083 0.00370 -0.00291 -0.03722 -0.04006 4.43077 R17 2.08034 -0.00112 0.00034 -0.00246 -0.00216 2.07818 R18 2.07753 -0.00018 0.00004 0.00032 0.00036 2.07789 R19 2.56557 -0.00132 0.00019 0.00179 0.00197 2.56754 R20 2.07974 -0.00042 0.00008 -0.00068 -0.00060 2.07914 R21 2.07421 0.00084 -0.00053 0.00341 0.00286 2.07707 A1 2.14204 -0.00010 -0.00005 0.00496 0.00485 2.14689 A2 2.11119 0.00014 -0.00008 -0.00335 -0.00341 2.10777 A3 1.55677 0.00175 -0.00117 -0.00440 -0.00557 1.55120 A4 1.99929 0.00032 -0.00023 -0.00238 -0.00259 1.99670 A5 1.48383 0.00063 0.00058 -0.00468 -0.00409 1.47975 A6 2.09742 -0.00026 -0.00016 -0.00039 -0.00052 2.09690 A7 2.13002 0.00040 -0.00009 0.00143 0.00128 2.13130 A8 2.04273 -0.00013 0.00028 -0.00066 -0.00035 2.04237 A9 1.21634 0.00323 -0.00172 -0.01228 -0.01396 1.20238 A10 2.12534 0.00055 -0.00016 -0.00308 -0.00331 2.12202 A11 2.04510 -0.00031 0.00033 0.00185 0.00220 2.04731 A12 2.09944 -0.00024 -0.00008 0.00141 0.00137 2.10081 A13 2.11079 0.00044 -0.00014 0.00000 -0.00014 2.11065 A14 2.12620 0.00006 0.00008 0.00575 0.00582 2.13202 A15 1.51329 0.00132 0.00142 0.00864 0.01010 1.52339 A16 2.00906 -0.00010 0.00010 -0.00369 -0.00362 2.00544 A17 1.50407 0.00061 -0.00003 -0.00011 -0.00016 1.50392 A18 1.95331 -0.00327 -0.00162 -0.01636 -0.01806 1.93525 A19 1.16996 0.00362 0.00122 0.01617 0.01741 1.18736 A20 1.21329 0.00075 0.00078 0.00316 0.00396 1.21725 A21 1.76039 0.00026 -0.00073 -0.01780 -0.01860 1.74179 A22 2.01544 -0.00056 0.00015 -0.00831 -0.00819 2.00724 A23 2.11857 0.00070 -0.00052 0.01468 0.01418 2.13275 A24 2.11715 0.00027 -0.00006 -0.00604 -0.00610 2.11105 A25 1.18414 0.00308 -0.00165 -0.00816 -0.00986 1.17427 A26 1.68375 0.00111 0.00012 0.02059 0.02072 1.70447 A27 1.24969 0.00047 0.00035 -0.01105 -0.01061 1.23908 A28 2.02253 -0.00336 -0.00106 -0.01031 -0.01144 2.01109 A29 2.11951 0.00018 -0.00013 -0.00107 -0.00116 2.11835 A30 2.11386 0.00050 0.00075 -0.00684 -0.00604 2.10782 A31 2.01024 -0.00016 -0.00050 0.00778 0.00720 2.01744 A32 1.12597 0.00295 0.00120 0.00794 0.00907 1.13504 D1 -2.85567 -0.00171 0.00140 0.00380 0.00519 -2.85048 D2 0.46377 -0.00175 0.00117 0.00127 0.00244 0.46621 D3 0.00790 -0.00004 -0.00026 -0.00003 -0.00030 0.00760 D4 -2.95584 -0.00008 -0.00049 -0.00257 -0.00306 -2.95890 D5 1.46876 0.00174 -0.00028 -0.00789 -0.00814 1.46062 D6 -1.49498 0.00170 -0.00051 -0.01043 -0.01090 -1.50587 D7 -1.64751 0.00043 -0.00083 -0.00519 -0.00604 -1.65355 D8 1.75579 -0.00112 0.00071 -0.00134 -0.00065 1.75514 D9 1.89356 -0.00032 0.00159 0.00494 0.00647 1.90004 D10 -2.27467 -0.00041 0.00161 0.00238 0.00398 -2.27069 D11 0.00176 0.00004 0.00083 0.00805 0.00888 0.01064 D12 2.96915 0.00000 0.00140 0.00937 0.01075 2.97990 D13 -2.96726 0.00002 0.00064 0.00557 0.00623 -2.96103 D14 0.00012 -0.00003 0.00122 0.00689 0.00810 0.00823 D15 -2.21067 -0.00046 0.00183 0.00984 0.01161 -2.19905 D16 1.98610 -0.00067 0.00164 0.01056 0.01210 1.99820 D17 2.97170 -0.00011 0.00090 -0.00242 -0.00158 2.97012 D18 -0.47349 0.00146 0.00104 0.00515 0.00619 -0.46730 D19 1.51351 -0.00158 0.00005 -0.00756 -0.00756 1.50595 D20 0.00965 -0.00006 0.00027 -0.00381 -0.00357 0.00607 D21 2.84764 0.00151 0.00041 0.00376 0.00420 2.85184 D22 -1.44854 -0.00153 -0.00059 -0.00894 -0.00955 -1.45810 D23 1.67501 -0.00071 -0.00014 -0.00561 -0.00590 1.66911 D24 -1.75369 0.00086 -0.00004 0.00203 0.00188 -1.75181 D25 -0.07349 -0.00014 -0.00087 -0.00822 -0.00911 -0.08260 D26 -1.98642 0.00040 0.00146 0.01017 0.01167 -1.97474 D27 2.17915 0.00017 0.00177 0.01114 0.01291 2.19206 D28 0.16213 0.00041 0.00187 0.01713 0.01890 0.18103 D29 -2.08859 0.00081 0.00154 0.01746 0.01903 -2.06956 D30 2.08223 0.00101 0.00174 0.02443 0.02628 2.10851 D31 0.16775 0.00040 0.00197 0.01820 0.02014 0.18790 D32 1.47151 -0.00028 0.00074 0.00488 0.00553 1.47705 D33 -1.93601 0.00143 -0.00110 0.00505 0.00390 -1.93211 D34 0.03716 -0.00023 -0.00072 -0.01346 -0.01417 0.02299 D35 1.30017 0.00098 -0.00023 -0.01390 -0.01409 1.28608 D36 -2.15436 0.00294 0.00013 -0.01309 -0.01286 -2.16722 D37 2.19439 -0.00294 0.00072 -0.00692 -0.00631 2.18807 D38 -2.82578 -0.00174 0.00121 -0.00736 -0.00623 -2.83202 D39 0.00287 0.00022 0.00156 -0.00656 -0.00500 -0.00214 D40 -1.22858 -0.00126 -0.00121 -0.00683 -0.00810 -1.23668 D41 0.03443 -0.00005 -0.00071 -0.00727 -0.00802 0.02642 D42 2.86309 0.00191 -0.00036 -0.00646 -0.00679 2.85630 D43 -0.07769 -0.00007 -0.00097 -0.00864 -0.00962 -0.08731 D44 1.94781 -0.00112 -0.00112 0.00583 0.00465 1.95246 D45 -1.48826 0.00078 -0.00074 0.00528 0.00455 -1.48371 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.041454 0.001800 NO RMS Displacement 0.011467 0.001200 NO Predicted change in Energy=-6.952196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429550 0.298019 -0.367799 2 6 0 -1.159844 1.432789 -0.207093 3 1 0 -0.799967 -0.580852 -0.918438 4 1 0 0.654202 0.296765 -0.186966 5 1 0 -0.666877 2.369330 0.101120 6 6 0 -2.580791 1.424604 -0.218337 7 6 0 -3.284447 0.273647 -0.379104 8 1 0 -3.093894 2.355077 0.073354 9 1 0 -4.372679 0.251033 -0.227607 10 1 0 -2.873716 -0.593106 -0.916612 11 6 0 -1.203507 -0.796705 1.398887 12 1 0 -0.602633 -0.091182 1.990990 13 1 0 -0.655754 -1.673568 1.024538 14 6 0 -2.561919 -0.769619 1.400511 15 1 0 -3.152388 -1.630026 1.051855 16 1 0 -3.108892 -0.031843 2.004341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358991 0.000000 3 H 1.101284 2.165704 0.000000 4 H 1.098736 2.140495 1.849289 0.000000 5 H 2.136945 1.102325 3.124225 2.474625 0.000000 6 C 2.432976 1.421015 2.771882 3.426104 2.158154 7 C 2.855024 2.426342 2.682106 3.943401 3.387356 8 H 3.394824 2.160975 3.855572 4.283998 2.427218 9 H 3.945900 3.423343 3.732768 5.027254 4.281146 10 H 2.658806 2.746821 2.073786 3.710858 3.831703 11 C 2.217794 2.748039 2.362082 2.676133 3.463516 12 H 2.396940 2.732131 2.956939 2.544332 3.103200 13 H 2.424237 3.379419 2.233827 2.658183 4.147029 14 C 2.968799 3.066073 2.918499 3.741750 3.890064 15 H 3.625827 3.864714 3.242947 4.442672 4.803802 16 H 3.593707 3.291561 3.764995 4.367000 3.918076 6 7 8 9 10 6 C 0.000000 7 C 1.358559 0.000000 8 H 1.101879 2.138547 0.000000 9 H 2.142013 1.098959 2.480498 0.000000 10 H 2.155122 1.099489 3.117739 1.853157 0.000000 11 C 3.073522 2.938914 3.906959 3.713070 2.862270 12 H 3.330442 3.597579 3.983452 4.387771 3.723426 13 H 3.853464 3.559759 4.804088 4.368923 3.139239 14 C 2.726837 2.185744 3.436287 2.640331 2.344661 15 H 3.357213 2.385174 4.103893 2.581573 2.242259 16 H 2.709323 2.409347 3.070232 2.580459 2.983671 11 12 13 14 15 11 C 0.000000 12 H 1.099727 0.000000 13 H 1.099573 1.854939 0.000000 14 C 1.358683 2.155863 2.142883 0.000000 15 H 2.147788 3.122702 2.497164 1.100235 0.000000 16 H 2.140579 2.506997 3.110171 1.099137 1.860997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527382 -1.407214 0.511097 2 6 0 -1.287233 -0.626843 -0.301617 3 1 0 -0.133191 -1.060070 1.479050 4 1 0 -0.489098 -2.496124 0.369568 5 1 0 -1.881005 -1.083332 -1.110426 6 6 0 -1.193988 0.791066 -0.290508 7 6 0 -0.326942 1.440708 0.529174 8 1 0 -1.726662 1.338834 -1.084452 9 1 0 -0.146371 2.519183 0.419652 10 1 0 0.014089 1.008479 1.480884 11 6 0 1.456751 -0.763867 -0.242514 12 1 0 1.210450 -1.351578 -1.138802 13 1 0 1.894791 -1.340056 0.585247 14 6 0 1.525499 0.592924 -0.262786 15 1 0 2.040726 1.152278 0.532312 16 1 0 1.336043 1.151746 -1.190109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3259501 3.7839646 2.4153382 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9359823258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 0.000854 -0.000176 -0.031679 Ang= 3.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107434894008 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0050 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 0.007182024 0.009251614 -0.016310567 2 6 0.001797782 -0.000120079 -0.000010287 3 1 -0.000348214 0.001024213 0.001084171 4 1 0.000025120 -0.000082204 0.000231001 5 1 0.000135743 0.000098184 0.000108926 6 6 -0.000330982 0.000620988 0.000198993 7 6 -0.008906978 0.009951890 -0.018338273 8 1 0.000031392 0.000173181 0.000115643 9 1 0.000194034 -0.000214469 0.000177520 10 1 -0.000249747 -0.000764918 -0.000174758 11 6 -0.007498424 -0.010490497 0.014797755 12 1 -0.001505304 0.000048375 -0.000326155 13 1 0.000275746 0.000132370 -0.000323145 14 6 0.009674760 -0.010141657 0.019252063 15 1 0.000258977 0.000452735 -0.000015388 16 1 -0.000735930 0.000060272 -0.000467497 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252063 RMS 0.006259818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010843656 RMS 0.002173321 Search for a local minimum. Step number 14 out of a maximum of 100 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 9 10 11 12 13 14 DE= -3.45D-05 DEPred=-6.95D-05 R= 4.96D-01 Trust test= 4.96D-01 RLast= 1.13D-01 DXMaxT set to 1.45D+00 ITU= 0 1 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00290 0.00594 0.00843 0.01415 0.01480 Eigenvalues --- 0.01584 0.01878 0.01987 0.02069 0.02092 Eigenvalues --- 0.02313 0.02554 0.02695 0.03014 0.04335 Eigenvalues --- 0.04675 0.05217 0.05728 0.06605 0.07418 Eigenvalues --- 0.08105 0.08200 0.10259 0.12041 0.12186 Eigenvalues --- 0.13667 0.21750 0.24743 0.27039 0.28520 Eigenvalues --- 0.36641 0.37898 0.38034 0.38475 0.38809 Eigenvalues --- 0.40518 0.49686 0.72878 0.75611 0.80989 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.50873558D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67513 0.51256 -0.12290 -0.06479 Iteration 1 RMS(Cart)= 0.00795375 RMS(Int)= 0.00006560 Iteration 2 RMS(Cart)= 0.00005734 RMS(Int)= 0.00003284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003284 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000841 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56812 0.00018 0.00032 -0.00111 -0.00080 2.56732 R2 2.08113 0.00015 -0.00196 -0.00114 -0.00306 2.07806 R3 2.07631 0.00006 0.00003 -0.00027 -0.00024 2.07607 R4 4.19102 0.01049 0.00000 0.00000 -0.00001 4.19102 R5 4.52956 0.00473 -0.00225 0.00557 0.00344 4.53300 R6 2.08309 0.00017 0.00019 -0.00021 -0.00002 2.08307 R7 2.68533 0.00270 -0.00166 0.00379 0.00214 2.68747 R8 4.46369 0.00364 -0.00548 -0.00201 -0.00742 4.45627 R9 5.58781 -0.00117 -0.00559 0.00597 0.00029 5.58810 R10 2.56730 0.00218 0.00075 0.00066 0.00142 2.56873 R11 2.08225 0.00016 0.00022 0.00003 0.00025 2.08250 R12 2.07673 -0.00016 0.00016 -0.00018 -0.00002 2.07671 R13 2.07773 0.00082 0.00292 -0.00144 0.00147 2.07921 R14 4.13046 0.01084 0.00000 0.00000 0.00000 4.13046 R15 4.55301 0.00518 0.00142 -0.01557 -0.01409 4.53891 R16 4.43077 0.00473 0.00757 -0.01639 -0.00880 4.42196 R17 2.07818 -0.00044 0.00138 -0.00073 0.00069 2.07887 R18 2.07789 0.00014 -0.00005 -0.00020 -0.00025 2.07764 R19 2.56754 -0.00263 -0.00057 -0.00064 -0.00122 2.56632 R20 2.07914 -0.00049 0.00029 -0.00069 -0.00039 2.07875 R21 2.07707 -0.00002 -0.00169 0.00126 -0.00044 2.07663 A1 2.14689 -0.00038 -0.00177 -0.00031 -0.00208 2.14481 A2 2.10777 0.00015 0.00081 0.00090 0.00172 2.10949 A3 1.55120 0.00141 0.00020 -0.01084 -0.01065 1.54055 A4 1.99670 0.00058 0.00069 0.00067 0.00132 1.99802 A5 1.47975 0.00087 0.00272 0.00643 0.00920 1.48895 A6 2.09690 -0.00028 -0.00017 0.00159 0.00142 2.09833 A7 2.13130 0.00043 -0.00028 -0.00189 -0.00217 2.12912 A8 2.04237 -0.00017 0.00029 0.00039 0.00068 2.04305 A9 1.20238 0.00351 0.00246 0.00093 0.00335 1.20573 A10 2.12202 0.00075 0.00050 0.00290 0.00340 2.12543 A11 2.04731 -0.00050 -0.00021 -0.00181 -0.00202 2.04529 A12 2.10081 -0.00026 -0.00036 -0.00088 -0.00125 2.09956 A13 2.11065 0.00061 0.00024 -0.00161 -0.00136 2.10929 A14 2.13202 -0.00035 -0.00377 0.00696 0.00323 2.13525 A15 1.52339 0.00143 0.00040 0.00755 0.00795 1.53134 A16 2.00544 0.00014 0.00287 -0.00319 -0.00037 2.00507 A17 1.50392 0.00061 -0.00111 -0.00844 -0.00952 1.49439 A18 1.93525 -0.00335 0.00319 -0.00815 -0.00501 1.93025 A19 1.18736 0.00318 -0.00336 0.00709 0.00369 1.19106 A20 1.21725 0.00081 -0.00039 -0.00202 -0.00238 1.21487 A21 1.74179 0.00092 0.00468 -0.00204 0.00264 1.74442 A22 2.00724 0.00003 0.00375 0.00552 0.00925 2.01650 A23 2.13275 -0.00022 -0.00620 -0.00714 -0.01330 2.11945 A24 2.11105 0.00056 0.00205 0.00201 0.00405 2.11510 A25 1.17427 0.00305 0.00090 -0.00236 -0.00151 1.17277 A26 1.70447 0.00052 -0.00640 0.00604 -0.00038 1.70409 A27 1.23908 0.00052 0.00439 -0.00519 -0.00081 1.23827 A28 2.01109 -0.00291 0.00158 -0.00933 -0.00778 2.00331 A29 2.11835 0.00006 0.00072 -0.00161 -0.00091 2.11744 A30 2.10782 0.00092 0.00190 0.00520 0.00710 2.11491 A31 2.01744 -0.00046 -0.00229 -0.00181 -0.00410 2.01334 A32 1.13504 0.00300 -0.00058 0.00666 0.00605 1.14110 D1 -2.85048 -0.00165 0.00104 -0.00206 -0.00105 -2.85154 D2 0.46621 -0.00149 0.00209 -0.00273 -0.00065 0.46556 D3 0.00760 -0.00001 -0.00016 0.00353 0.00340 0.01100 D4 -2.95890 0.00014 0.00090 0.00287 0.00381 -2.95509 D5 1.46062 0.00184 0.00307 0.00443 0.00756 1.46818 D6 -1.50587 0.00199 0.00412 0.00376 0.00797 -1.49791 D7 -1.65355 0.00050 -0.00005 0.00428 0.00428 -1.64927 D8 1.75514 -0.00098 0.00102 -0.00104 -0.00001 1.75513 D9 1.90004 0.00021 0.00207 0.01560 0.01767 1.91771 D10 -2.27069 0.00013 0.00266 0.01729 0.01989 -2.25080 D11 0.01064 0.00004 -0.00223 -0.00129 -0.00351 0.00714 D12 2.97990 -0.00010 -0.00274 -0.00002 -0.00277 2.97713 D13 -2.96103 0.00020 -0.00116 -0.00206 -0.00319 -2.96422 D14 0.00823 0.00007 -0.00167 -0.00079 -0.00245 0.00577 D15 -2.19905 -0.00020 -0.00002 0.01592 0.01590 -2.18315 D16 1.99820 -0.00049 -0.00070 0.01310 0.01242 2.01062 D17 2.97012 -0.00019 0.00065 -0.00141 -0.00077 2.96935 D18 -0.46730 0.00145 -0.00156 0.00698 0.00541 -0.46189 D19 1.50595 -0.00170 0.00174 0.00370 0.00540 1.51135 D20 0.00607 -0.00003 0.00116 -0.00264 -0.00148 0.00459 D21 2.85184 0.00161 -0.00105 0.00574 0.00470 2.85654 D22 -1.45810 -0.00154 0.00225 0.00247 0.00470 -1.45340 D23 1.66911 -0.00082 0.00325 -0.00331 -0.00006 1.66905 D24 -1.75181 0.00081 0.00082 0.00473 0.00559 -1.74622 D25 -0.08260 -0.00010 0.00242 -0.01073 -0.00832 -0.09092 D26 -1.97474 0.00083 -0.00182 0.01370 0.01191 -1.96284 D27 2.19206 0.00043 -0.00213 0.01531 0.01325 2.20531 D28 0.18103 0.00040 -0.00510 0.02290 0.01780 0.19884 D29 -2.06956 0.00055 -0.00406 0.01808 0.01401 -2.05555 D30 2.10851 0.00068 -0.00661 0.02147 0.01482 2.12333 D31 0.18790 0.00043 -0.00543 0.02364 0.01818 0.20607 D32 1.47705 -0.00059 -0.00157 -0.00760 -0.00914 1.46791 D33 -1.93211 0.00100 -0.00280 -0.00555 -0.00827 -1.94038 D34 0.02299 0.00048 0.00186 -0.00657 -0.00471 0.01828 D35 1.28608 0.00140 0.00311 -0.00897 -0.00584 1.28024 D36 -2.16722 0.00331 0.00399 -0.00246 0.00159 -2.16563 D37 2.18807 -0.00259 0.00077 -0.00560 -0.00489 2.18318 D38 -2.83202 -0.00168 0.00202 -0.00800 -0.00602 -2.83804 D39 -0.00214 0.00024 0.00290 -0.00148 0.00141 -0.00073 D40 -1.23668 -0.00099 -0.00038 -0.00303 -0.00341 -1.24009 D41 0.02642 -0.00007 0.00087 -0.00542 -0.00454 0.02188 D42 2.85630 0.00184 0.00175 0.00109 0.00289 2.85919 D43 -0.08731 -0.00013 0.00251 -0.01110 -0.00860 -0.09591 D44 1.95246 -0.00126 -0.00367 -0.00661 -0.01035 1.94211 D45 -1.48371 0.00062 -0.00238 -0.00052 -0.00294 -1.48664 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.035555 0.001800 NO RMS Displacement 0.007948 0.001200 NO Predicted change in Energy=-5.459466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426559 0.297130 -0.370466 2 6 0 -1.154110 1.433115 -0.209472 3 1 0 -0.802129 -0.580077 -0.917013 4 1 0 0.657223 0.291724 -0.190649 5 1 0 -0.659871 2.370095 0.095311 6 6 0 -2.576217 1.424258 -0.215906 7 6 0 -3.284211 0.274937 -0.375697 8 1 0 -3.086856 2.355384 0.078516 9 1 0 -4.371776 0.256543 -0.219000 10 1 0 -2.878886 -0.596392 -0.911504 11 6 0 -1.205927 -0.793267 1.396514 12 1 0 -0.621448 -0.075623 1.991129 13 1 0 -0.648588 -1.664272 1.023029 14 6 0 -2.563850 -0.776105 1.400219 15 1 0 -3.147588 -1.639850 1.049145 16 1 0 -3.121864 -0.043236 1.999484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358570 0.000000 3 H 1.099663 2.162741 0.000000 4 H 1.098611 2.141041 1.848608 0.000000 5 H 2.137420 1.102314 3.122267 2.477122 0.000000 6 C 2.432147 1.422150 2.767003 3.426136 2.159594 7 C 2.857743 2.430297 2.680449 3.945812 3.390973 8 H 3.393402 2.160793 3.850713 4.283605 2.427088 9 H 3.948333 3.426046 3.732230 5.029202 4.283005 10 H 2.665523 2.754379 2.076829 3.716511 3.838978 11 C 2.217791 2.745661 2.358158 2.677241 3.463836 12 H 2.398762 2.720784 2.957095 2.555406 3.094695 13 H 2.416241 3.371708 2.227738 2.646522 4.139674 14 C 2.975764 3.075570 2.917474 3.747857 3.902114 15 H 3.629213 3.873137 3.238839 4.443496 4.814374 16 H 3.605160 3.306230 3.765014 4.380683 3.938458 6 7 8 9 10 6 C 0.000000 7 C 1.359312 0.000000 8 H 1.102013 2.138579 0.000000 9 H 2.141869 1.098949 2.478845 0.000000 10 H 2.158354 1.100269 3.120317 1.853586 0.000000 11 C 3.065128 2.932755 3.897308 3.706020 2.857358 12 H 3.307835 3.579814 3.955518 4.365773 3.713827 13 H 3.845742 3.558577 4.795299 4.369702 3.139588 14 C 2.730130 2.185746 3.438991 2.637580 2.340002 15 H 3.363864 2.390659 4.111898 2.589041 2.237219 16 H 2.712789 2.401890 3.073227 2.563946 2.973024 11 12 13 14 15 11 C 0.000000 12 H 1.100089 0.000000 13 H 1.099439 1.860580 0.000000 14 C 1.358036 2.147738 2.144607 0.000000 15 H 2.146489 3.116974 2.499256 1.100027 0.000000 16 H 2.144046 2.500640 3.114211 1.098906 1.858220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604297 -1.379062 0.511473 2 6 0 -1.322285 -0.559375 -0.299896 3 1 0 -0.188934 -1.050855 1.475327 4 1 0 -0.623129 -2.468521 0.371221 5 1 0 -1.943551 -0.982134 -1.106369 6 6 0 -1.148026 0.852022 -0.289753 7 6 0 -0.246055 1.456088 0.528342 8 1 0 -1.649950 1.427033 -1.084654 9 1 0 -0.007176 2.522637 0.413884 10 1 0 0.077114 1.008857 1.480255 11 6 0 1.408664 -0.838077 -0.246101 12 1 0 1.123472 -1.392481 -1.152466 13 1 0 1.810103 -1.447948 0.575891 14 6 0 1.560601 0.511365 -0.259681 15 1 0 2.106905 1.033359 0.539777 16 1 0 1.403530 1.092283 -1.179169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3253037 3.7838469 2.4140366 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9364156046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.000625 -0.000382 0.027188 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107380146610 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0050 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 0.007507146 0.009904875 -0.016105246 2 6 0.000464010 -0.000291136 0.000110206 3 1 -0.000558560 0.000074764 0.000393133 4 1 0.000091385 0.000008653 0.000171628 5 1 0.000037527 0.000026180 0.000130543 6 6 -0.000322946 -0.000030399 -0.000162551 7 6 -0.007864990 0.010736504 -0.018273049 8 1 0.000008777 0.000103805 0.000043443 9 1 0.000162017 -0.000193403 0.000024968 10 1 -0.000330701 -0.000006005 -0.000158480 11 6 -0.007610252 -0.009641287 0.016295223 12 1 -0.000501480 -0.000545314 -0.000626665 13 1 0.000225255 0.000267444 0.000067296 14 6 0.008844520 -0.010805029 0.018254597 15 1 0.000090677 0.000206941 -0.000144284 16 1 -0.000242385 0.000183407 -0.000020760 ------------------------------------------------------------------- Cartesian Forces: Max 0.018273049 RMS 0.006244838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011002586 RMS 0.002168586 Search for a local minimum. Step number 15 out of a maximum of 100 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 9 10 11 12 13 14 15 DE= -5.47D-05 DEPred=-5.46D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 2.4393D+00 2.0521D-01 Trust test= 1.00D+00 RLast= 6.84D-02 DXMaxT set to 1.45D+00 ITU= 1 0 1 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00392 0.00606 0.00785 0.01414 0.01553 Eigenvalues --- 0.01638 0.01872 0.01966 0.02072 0.02208 Eigenvalues --- 0.02419 0.02497 0.02756 0.03346 0.04354 Eigenvalues --- 0.04614 0.05535 0.05787 0.06514 0.07622 Eigenvalues --- 0.07984 0.08501 0.10046 0.12054 0.12094 Eigenvalues --- 0.13710 0.21838 0.25272 0.26624 0.28564 Eigenvalues --- 0.36536 0.37879 0.38070 0.38509 0.38843 Eigenvalues --- 0.40571 0.47493 0.72491 0.74597 0.81424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.24468517D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26587 -0.13712 -0.21770 0.02503 0.06392 Iteration 1 RMS(Cart)= 0.00542817 RMS(Int)= 0.00002466 Iteration 2 RMS(Cart)= 0.00002380 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001466 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56732 0.00045 -0.00028 -0.00019 -0.00048 2.56685 R2 2.07806 0.00082 -0.00003 -0.00010 -0.00012 2.07794 R3 2.07607 0.00012 -0.00008 -0.00001 -0.00010 2.07598 R4 4.19102 0.01054 0.00000 0.00000 0.00000 4.19102 R5 4.53300 0.00482 0.00034 0.00157 0.00194 4.53495 R6 2.08307 0.00008 -0.00010 0.00036 0.00027 2.08334 R7 2.68747 0.00178 0.00190 -0.00122 0.00068 2.68815 R8 4.45627 0.00390 -0.00154 -0.00268 -0.00420 4.45207 R9 5.58810 -0.00094 -0.00034 0.00004 -0.00033 5.58778 R10 2.56873 0.00085 0.00000 0.00028 0.00029 2.56901 R11 2.08250 0.00010 -0.00002 0.00045 0.00043 2.08293 R12 2.07671 -0.00015 -0.00008 -0.00023 -0.00032 2.07640 R13 2.07921 0.00048 -0.00109 0.00220 0.00112 2.08033 R14 4.13046 0.01100 0.00000 0.00000 -0.00001 4.13046 R15 4.53891 0.00532 -0.00370 -0.01047 -0.01417 4.52475 R16 4.42196 0.00474 -0.00463 0.00143 -0.00316 4.41880 R17 2.07887 -0.00073 -0.00043 -0.00197 -0.00240 2.07647 R18 2.07764 -0.00012 -0.00006 -0.00019 -0.00025 2.07739 R19 2.56632 -0.00212 -0.00023 -0.00165 -0.00188 2.56444 R20 2.07875 -0.00016 -0.00026 -0.00030 -0.00055 2.07820 R21 2.07663 0.00009 0.00075 -0.00106 -0.00031 2.07632 A1 2.14481 -0.00040 0.00013 -0.00539 -0.00527 2.13954 A2 2.10949 0.00034 0.00011 0.00150 0.00162 2.11111 A3 1.54055 0.00182 -0.00246 -0.00140 -0.00386 1.53670 A4 1.99802 0.00042 0.00021 0.00504 0.00526 2.00328 A5 1.48895 0.00062 0.00132 -0.00141 -0.00008 1.48887 A6 2.09833 -0.00035 0.00047 -0.00016 0.00032 2.09865 A7 2.12912 0.00065 -0.00036 0.00045 0.00008 2.12920 A8 2.04305 -0.00029 -0.00010 -0.00036 -0.00046 2.04259 A9 1.20573 0.00339 0.00066 0.00116 0.00181 1.20755 A10 2.12543 0.00065 0.00066 0.00154 0.00220 2.12763 A11 2.04529 -0.00041 -0.00057 -0.00144 -0.00200 2.04329 A12 2.09956 -0.00025 -0.00010 -0.00057 -0.00067 2.09889 A13 2.10929 0.00049 -0.00029 0.00109 0.00081 2.11009 A14 2.13525 -0.00030 0.00176 0.00010 0.00186 2.13712 A15 1.53134 0.00153 0.00190 0.00165 0.00356 1.53490 A16 2.00507 0.00013 -0.00083 -0.00149 -0.00233 2.00274 A17 1.49439 0.00068 -0.00240 -0.00117 -0.00358 1.49082 A18 1.93025 -0.00333 -0.00210 0.00068 -0.00145 1.92879 A19 1.19106 0.00327 0.00202 -0.00072 0.00129 1.19235 A20 1.21487 0.00082 -0.00083 0.00489 0.00409 1.21896 A21 1.74442 0.00034 -0.00097 -0.00776 -0.00873 1.73569 A22 2.01650 -0.00058 0.00117 -0.00301 -0.00184 2.01466 A23 2.11945 0.00059 -0.00113 0.00022 -0.00091 2.11854 A24 2.11510 0.00042 0.00033 0.00336 0.00369 2.11880 A25 1.17277 0.00305 -0.00013 -0.00060 -0.00074 1.17202 A26 1.70409 0.00072 0.00243 0.00758 0.01001 1.71409 A27 1.23827 0.00067 -0.00196 -0.00544 -0.00737 1.23090 A28 2.00331 -0.00300 -0.00248 -0.00533 -0.00783 1.99549 A29 2.11744 0.00020 -0.00033 0.00133 0.00101 2.11845 A30 2.11491 0.00060 0.00053 -0.00119 -0.00063 2.11428 A31 2.01334 -0.00033 0.00022 0.00066 0.00084 2.01418 A32 1.14110 0.00302 0.00158 0.00452 0.00608 1.14717 D1 -2.85154 -0.00177 -0.00101 -0.00602 -0.00702 -2.85855 D2 0.46556 -0.00176 -0.00109 -0.00547 -0.00655 0.45901 D3 0.01100 -0.00013 0.00109 -0.00010 0.00099 0.01199 D4 -2.95509 -0.00012 0.00101 0.00044 0.00145 -2.95364 D5 1.46818 0.00165 0.00113 -0.00274 -0.00160 1.46658 D6 -1.49791 0.00167 0.00105 -0.00220 -0.00114 -1.49905 D7 -1.64927 0.00047 0.00123 0.00042 0.00164 -1.64763 D8 1.75513 -0.00108 -0.00073 -0.00476 -0.00550 1.74963 D9 1.91771 -0.00047 0.00383 0.00355 0.00737 1.92508 D10 -2.25080 -0.00039 0.00411 0.00534 0.00945 -2.24136 D11 0.00714 -0.00005 -0.00051 0.00345 0.00296 0.01009 D12 2.97713 -0.00010 -0.00053 0.00035 -0.00017 2.97696 D13 -2.96422 -0.00002 -0.00064 0.00396 0.00333 -2.96089 D14 0.00577 -0.00007 -0.00066 0.00086 0.00020 0.00598 D15 -2.18315 -0.00037 0.00389 0.01244 0.01632 -2.16683 D16 2.01062 -0.00069 0.00323 0.00637 0.00958 2.02020 D17 2.96935 -0.00003 -0.00112 -0.00503 -0.00616 2.96318 D18 -0.46189 0.00136 0.00137 -0.00650 -0.00512 -0.46701 D19 1.51135 -0.00169 0.00051 -0.00454 -0.00405 1.50730 D20 0.00459 0.00003 -0.00106 -0.00176 -0.00282 0.00177 D21 2.85654 0.00142 0.00144 -0.00323 -0.00178 2.85476 D22 -1.45340 -0.00163 0.00057 -0.00127 -0.00071 -1.45411 D23 1.66905 -0.00056 -0.00081 0.00030 -0.00054 1.66851 D24 -1.74622 0.00081 0.00160 -0.00071 0.00087 -1.74535 D25 -0.09092 0.00000 -0.00264 -0.00236 -0.00502 -0.09594 D26 -1.96284 0.00054 0.00331 0.00396 0.00726 -1.95558 D27 2.20531 0.00029 0.00358 0.00294 0.00653 2.21184 D28 0.19884 0.00019 0.00559 0.00492 0.01050 0.20934 D29 -2.05555 0.00063 0.00474 0.00352 0.00826 -2.04729 D30 2.12333 0.00068 0.00575 0.00429 0.01010 2.13343 D31 0.20607 0.00021 0.00576 0.00448 0.01020 0.21627 D32 1.46791 -0.00033 -0.00232 0.00123 -0.00111 1.46680 D33 -1.94038 0.00146 -0.00067 0.00402 0.00334 -1.93704 D34 0.01828 -0.00004 -0.00221 -0.00094 -0.00317 0.01511 D35 1.28024 0.00116 -0.00303 -0.00286 -0.00590 1.27433 D36 -2.16563 0.00294 -0.00131 0.00042 -0.00090 -2.16653 D37 2.18318 -0.00293 -0.00253 -0.00407 -0.00662 2.17656 D38 -2.83804 -0.00173 -0.00335 -0.00600 -0.00936 -2.84740 D39 -0.00073 0.00005 -0.00163 -0.00272 -0.00436 -0.00508 D40 -1.24009 -0.00119 -0.00068 -0.00212 -0.00280 -1.24289 D41 0.02188 0.00001 -0.00149 -0.00405 -0.00554 0.01634 D42 2.85919 0.00179 0.00023 -0.00077 -0.00054 2.85865 D43 -0.09591 0.00000 -0.00270 -0.00216 -0.00483 -0.10074 D44 1.94211 -0.00121 -0.00104 0.00285 0.00181 1.94392 D45 -1.48664 0.00054 0.00048 0.00608 0.00658 -1.48006 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.019590 0.001800 NO RMS Displacement 0.005427 0.001200 NO Predicted change in Energy=-1.683289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426619 0.295303 -0.370847 2 6 0 -1.152980 1.431729 -0.209730 3 1 0 -0.809980 -0.580573 -0.913979 4 1 0 0.656824 0.286639 -0.189432 5 1 0 -0.658299 2.368215 0.096359 6 6 0 -2.575450 1.424438 -0.217096 7 6 0 -3.287248 0.276948 -0.374425 8 1 0 -3.083405 2.357069 0.078052 9 1 0 -4.373937 0.260362 -0.212707 10 1 0 -2.887927 -0.596802 -0.912011 11 6 0 -1.203869 -0.791658 1.399183 12 1 0 -0.626165 -0.069528 1.992641 13 1 0 -0.638439 -1.659299 1.030443 14 6 0 -2.560847 -0.778925 1.396153 15 1 0 -3.140792 -1.642268 1.038778 16 1 0 -3.123523 -0.047287 1.992256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358316 0.000000 3 H 1.099598 2.159391 0.000000 4 H 1.098560 2.141736 1.851631 0.000000 5 H 2.137504 1.102454 3.120759 2.478747 0.000000 6 C 2.432296 1.422508 2.760905 3.426798 2.159730 7 C 2.860691 2.432231 2.676437 3.948420 3.392110 8 H 3.392772 2.160004 3.844779 4.283403 2.425200 9 H 3.950640 3.427343 3.728370 5.030884 4.283052 10 H 2.673341 2.760105 2.078011 3.723956 3.844396 11 C 2.217793 2.744930 2.355934 2.673686 3.461184 12 H 2.399790 2.716936 2.956923 2.556239 3.088609 13 H 2.414321 3.370049 2.230214 2.636754 4.134462 14 C 2.971731 3.073750 2.905441 3.742047 3.900467 15 H 3.620491 3.867767 3.220736 4.432952 4.809875 16 H 3.602071 3.304432 3.752742 4.377475 3.937817 6 7 8 9 10 6 C 0.000000 7 C 1.359464 0.000000 8 H 1.102239 2.138502 0.000000 9 H 2.142347 1.098781 2.479153 0.000000 10 H 2.160084 1.100861 3.121505 1.852561 0.000000 11 C 3.066704 2.937359 3.897759 3.708675 2.866294 12 H 3.303722 3.578325 3.948677 4.360984 3.718950 13 H 3.849389 3.569159 4.797512 4.380007 3.156299 14 C 2.730859 2.185743 3.441644 2.637393 2.338327 15 H 3.361772 2.387882 4.113512 2.589760 2.227671 16 H 2.710644 2.394392 3.073551 2.553438 2.965171 11 12 13 14 15 11 C 0.000000 12 H 1.098820 0.000000 13 H 1.099309 1.858318 0.000000 14 C 1.357042 2.145236 2.145800 0.000000 15 H 2.145950 3.115560 2.502425 1.099733 0.000000 16 H 2.142638 2.497457 3.114371 1.098743 1.858328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578606 -1.388464 0.514484 2 6 0 -1.311654 -0.583553 -0.297785 3 1 0 -0.166742 -1.044283 1.474184 4 1 0 -0.574881 -2.478276 0.376175 5 1 0 -1.924744 -1.018606 -1.104170 6 6 0 -1.163861 0.831233 -0.289560 7 6 0 -0.271742 1.455704 0.524259 8 1 0 -1.677231 1.393865 -1.086320 9 1 0 -0.050139 2.525093 0.403341 10 1 0 0.061194 1.021183 1.479372 11 6 0 1.423049 -0.815265 -0.249342 12 1 0 1.143540 -1.368444 -1.156686 13 1 0 1.834859 -1.425142 0.567324 14 6 0 1.550763 0.535735 -0.256513 15 1 0 2.083816 1.064784 0.546839 16 1 0 1.382631 1.117486 -1.173319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3228078 3.7869524 2.4133589 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9469916933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000689 -0.000269 -0.008705 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107362104623 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0050 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 0.007098308 0.009905528 -0.016000319 2 6 0.000363271 -0.000050130 0.000031592 3 1 -0.000062763 -0.000151137 0.000175634 4 1 -0.000013346 -0.000048817 -0.000079785 5 1 -0.000018113 -0.000021727 0.000024727 6 6 -0.000491900 -0.000236495 0.000092110 7 6 -0.007324407 0.010926291 -0.018833411 8 1 -0.000025290 0.000003084 0.000004979 9 1 0.000024240 -0.000014969 -0.000020372 10 1 -0.000239548 0.000432224 -0.000003589 11 6 -0.007094071 -0.009923590 0.015954798 12 1 0.000034917 0.000016673 0.000002234 13 1 0.000046410 0.000068176 -0.000039150 14 6 0.008064937 -0.010983177 0.018400055 15 1 0.000015988 -0.000098487 0.000050361 16 1 -0.000378633 0.000176553 0.000240134 ------------------------------------------------------------------- Cartesian Forces: Max 0.018833411 RMS 0.006226370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011168173 RMS 0.002184875 Search for a local minimum. Step number 16 out of a maximum of 100 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 9 10 11 12 13 14 15 16 DE= -1.80D-05 DEPred=-1.68D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 2.4393D+00 1.4402D-01 Trust test= 1.07D+00 RLast= 4.80D-02 DXMaxT set to 1.45D+00 ITU= 1 1 0 1 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00324 0.00631 0.00815 0.01412 0.01596 Eigenvalues --- 0.01732 0.01869 0.01933 0.02121 0.02262 Eigenvalues --- 0.02389 0.02462 0.02813 0.03140 0.04379 Eigenvalues --- 0.04811 0.05528 0.05767 0.06479 0.07858 Eigenvalues --- 0.08033 0.08682 0.10036 0.12032 0.12097 Eigenvalues --- 0.13842 0.22567 0.25892 0.25981 0.28592 Eigenvalues --- 0.36568 0.37891 0.38090 0.38513 0.38805 Eigenvalues --- 0.40640 0.46554 0.72786 0.75795 0.81935 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.68101221D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99117 0.14894 -0.08927 -0.12193 0.07109 Iteration 1 RMS(Cart)= 0.00372904 RMS(Int)= 0.00001468 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001130 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56685 0.00065 -0.00032 0.00009 -0.00023 2.56662 R2 2.07794 0.00081 -0.00002 0.00000 -0.00002 2.07792 R3 2.07598 -0.00003 -0.00006 -0.00018 -0.00024 2.07574 R4 4.19102 0.01059 0.00000 0.00000 0.00000 4.19103 R5 4.53495 0.00494 0.00042 0.00246 0.00288 4.53783 R6 2.08334 -0.00002 -0.00005 -0.00007 -0.00012 2.08322 R7 2.68815 0.00167 0.00041 0.00069 0.00109 2.68924 R8 4.45207 0.00386 -0.00022 -0.00406 -0.00429 4.44778 R9 5.58778 -0.00070 0.00027 -0.00038 -0.00011 5.58767 R10 2.56901 0.00042 0.00007 -0.00048 -0.00042 2.56860 R11 2.08293 0.00002 0.00000 0.00001 0.00001 2.08294 R12 2.07640 -0.00003 -0.00002 0.00001 -0.00001 2.07639 R13 2.08033 0.00022 -0.00022 -0.00134 -0.00156 2.07877 R14 4.13046 0.01117 0.00000 0.00000 0.00000 4.13046 R15 4.52475 0.00560 -0.00099 -0.00008 -0.00105 4.52369 R16 4.41880 0.00477 -0.00139 0.00382 0.00245 4.42124 R17 2.07647 -0.00001 -0.00024 0.00027 0.00003 2.07650 R18 2.07739 -0.00002 -0.00004 0.00004 0.00000 2.07740 R19 2.56444 -0.00132 0.00001 -0.00043 -0.00041 2.56402 R20 2.07820 0.00005 -0.00010 0.00004 -0.00006 2.07814 R21 2.07632 0.00018 0.00027 0.00087 0.00115 2.07747 A1 2.13954 -0.00022 0.00010 0.00017 0.00026 2.13980 A2 2.11111 0.00040 0.00021 0.00073 0.00094 2.11204 A3 1.53670 0.00187 -0.00137 -0.00339 -0.00475 1.53195 A4 2.00328 0.00014 -0.00003 -0.00046 -0.00049 2.00279 A5 1.48887 0.00059 0.00051 0.00382 0.00433 1.49320 A6 2.09865 -0.00033 0.00030 0.00025 0.00055 2.09919 A7 2.12920 0.00063 -0.00038 -0.00016 -0.00055 2.12865 A8 2.04259 -0.00028 0.00013 -0.00011 0.00002 2.04261 A9 1.20755 0.00343 0.00009 0.00175 0.00185 1.20939 A10 2.12763 0.00063 0.00057 -0.00064 -0.00008 2.12755 A11 2.04329 -0.00030 -0.00029 0.00025 -0.00004 2.04325 A12 2.09889 -0.00031 -0.00020 0.00048 0.00029 2.09918 A13 2.11009 0.00035 -0.00041 0.00044 0.00002 2.11011 A14 2.13712 -0.00031 0.00199 -0.00096 0.00103 2.13815 A15 1.53490 0.00168 0.00003 0.00031 0.00036 1.53525 A16 2.00274 0.00026 -0.00125 0.00057 -0.00068 2.00205 A17 1.49082 0.00061 -0.00057 -0.00262 -0.00320 1.48762 A18 1.92879 -0.00335 -0.00081 0.00218 0.00132 1.93012 A19 1.19235 0.00335 0.00061 -0.00156 -0.00096 1.19139 A20 1.21896 0.00073 -0.00030 -0.00098 -0.00128 1.21769 A21 1.73569 0.00044 -0.00004 -0.00338 -0.00342 1.73227 A22 2.01466 -0.00055 0.00027 0.00019 0.00047 2.01513 A23 2.11854 0.00069 -0.00041 0.00031 -0.00010 2.11844 A24 2.11880 0.00030 0.00014 0.00018 0.00032 2.11912 A25 1.17202 0.00299 -0.00017 -0.00106 -0.00124 1.17078 A26 1.71409 0.00042 0.00077 0.00211 0.00290 1.71699 A27 1.23090 0.00096 -0.00100 0.00036 -0.00063 1.23027 A28 1.99549 -0.00301 -0.00083 -0.00116 -0.00203 1.99346 A29 2.11845 0.00012 -0.00049 -0.00007 -0.00056 2.11789 A30 2.11428 0.00075 0.00116 -0.00006 0.00112 2.11540 A31 2.01418 -0.00040 -0.00054 -0.00032 -0.00088 2.01330 A32 1.14717 0.00298 0.00042 0.00002 0.00042 1.14760 D1 -2.85855 -0.00167 -0.00078 -0.00328 -0.00405 -2.86260 D2 0.45901 -0.00175 -0.00110 -0.00307 -0.00416 0.45485 D3 0.01199 -0.00022 0.00047 -0.00133 -0.00086 0.01112 D4 -2.95364 -0.00030 0.00015 -0.00111 -0.00097 -2.95461 D5 1.46658 0.00157 0.00022 0.00101 0.00122 1.46779 D6 -1.49905 0.00149 -0.00010 0.00122 0.00111 -1.49794 D7 -1.64763 0.00041 0.00111 0.00293 0.00402 -1.64361 D8 1.74963 -0.00099 -0.00010 0.00092 0.00082 1.75044 D9 1.92508 -0.00058 0.00096 0.00410 0.00506 1.93014 D10 -2.24136 -0.00045 0.00127 0.00489 0.00616 -2.23520 D11 0.01009 -0.00015 -0.00002 -0.00442 -0.00443 0.00566 D12 2.97696 -0.00002 0.00048 -0.00380 -0.00333 2.97363 D13 -2.96089 -0.00022 -0.00035 -0.00424 -0.00459 -2.96548 D14 0.00598 -0.00009 0.00015 -0.00363 -0.00349 0.00249 D15 -2.16683 -0.00075 0.00129 0.00591 0.00721 -2.15962 D16 2.02020 -0.00091 0.00112 0.00459 0.00571 2.02591 D17 2.96318 0.00022 0.00030 0.00086 0.00114 2.96432 D18 -0.46701 0.00150 0.00143 0.00116 0.00259 -0.46442 D19 1.50730 -0.00148 0.00090 0.00378 0.00467 1.51197 D20 0.00177 0.00009 -0.00021 0.00026 0.00004 0.00181 D21 2.85476 0.00137 0.00092 0.00056 0.00149 2.85625 D22 -1.45411 -0.00161 0.00040 0.00318 0.00357 -1.45054 D23 1.66851 -0.00038 -0.00125 0.00008 -0.00121 1.66730 D24 -1.74535 0.00085 -0.00009 0.00037 0.00024 -1.74510 D25 -0.09594 0.00003 -0.00174 -0.00140 -0.00315 -0.09909 D26 -1.95558 0.00047 0.00177 0.00352 0.00527 -1.95031 D27 2.21184 0.00037 0.00214 0.00288 0.00500 2.21684 D28 0.20934 0.00015 0.00377 0.00306 0.00683 0.21617 D29 -2.04729 0.00064 0.00237 0.00205 0.00441 -2.04288 D30 2.13343 0.00069 0.00307 0.00283 0.00592 2.13935 D31 0.21627 0.00016 0.00390 0.00281 0.00669 0.22296 D32 1.46680 -0.00031 -0.00071 -0.00257 -0.00329 1.46351 D33 -1.93704 0.00152 -0.00063 0.00025 -0.00039 -1.93743 D34 0.01511 -0.00020 0.00001 -0.00507 -0.00506 0.01005 D35 1.27433 0.00117 -0.00066 -0.00339 -0.00405 1.27028 D36 -2.16653 0.00296 -0.00023 -0.00528 -0.00550 -2.17204 D37 2.17656 -0.00314 0.00029 -0.00492 -0.00463 2.17193 D38 -2.84740 -0.00177 -0.00038 -0.00324 -0.00363 -2.85103 D39 -0.00508 0.00002 0.00006 -0.00513 -0.00508 -0.01016 D40 -1.24289 -0.00131 0.00039 -0.00193 -0.00154 -1.24443 D41 0.01634 0.00005 -0.00028 -0.00025 -0.00054 0.01580 D42 2.85865 0.00185 0.00015 -0.00214 -0.00199 2.85667 D43 -0.10074 0.00004 -0.00181 -0.00117 -0.00296 -0.10370 D44 1.94392 -0.00150 -0.00048 0.00074 0.00024 1.94416 D45 -1.48006 0.00026 -0.00008 -0.00101 -0.00110 -1.48117 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.013242 0.001800 NO RMS Displacement 0.003731 0.001200 NO Predicted change in Energy=-5.190532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426841 0.293493 -0.372294 2 6 0 -1.151560 1.430649 -0.209956 3 1 0 -0.813488 -0.583621 -0.911059 4 1 0 0.657020 0.282912 -0.194283 5 1 0 -0.655763 2.366929 0.094732 6 6 0 -2.574625 1.424133 -0.214459 7 6 0 -3.287144 0.277812 -0.375117 8 1 0 -3.081444 2.356144 0.084595 9 1 0 -4.373666 0.261256 -0.212313 10 1 0 -2.889656 -0.594625 -0.914502 11 6 0 -1.204130 -0.788238 1.400922 12 1 0 -0.630265 -0.062521 1.993755 13 1 0 -0.634738 -1.653851 1.033508 14 6 0 -2.560911 -0.779796 1.394495 15 1 0 -3.136680 -1.644983 1.034928 16 1 0 -3.128767 -0.051328 1.990687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358195 0.000000 3 H 1.099587 2.159426 0.000000 4 H 1.098433 2.142080 1.851227 0.000000 5 H 2.137675 1.102393 3.121255 2.479931 0.000000 6 C 2.432331 1.423087 2.760060 3.427291 2.160207 7 C 2.860347 2.432494 2.673626 3.948311 3.392540 8 H 3.392667 2.160498 3.844109 4.283944 2.425726 9 H 3.950197 3.427747 3.725175 5.030765 4.283799 10 H 2.673612 2.760271 2.076200 3.723936 3.844429 11 C 2.217795 2.742472 2.353662 2.675056 3.458600 12 H 2.401314 2.712498 2.956866 2.562018 3.083693 13 H 2.410736 3.365627 2.226810 2.631950 4.128972 14 C 2.971152 3.073532 2.899578 3.742813 3.901390 15 H 3.616792 3.866516 3.211008 4.429435 4.809818 16 H 3.605965 3.308842 3.750198 4.383834 3.944409 6 7 8 9 10 6 C 0.000000 7 C 1.359244 0.000000 8 H 1.102245 2.138484 0.000000 9 H 2.142156 1.098776 2.479224 0.000000 10 H 2.159789 1.100036 3.121221 1.851455 0.000000 11 C 3.063054 2.937640 3.891550 3.708089 2.870483 12 H 3.296496 3.575806 3.937399 4.357134 3.721014 13 H 3.846371 3.570827 4.792376 4.381699 3.162492 14 C 2.728777 2.185744 3.438155 2.636608 2.339622 15 H 3.361003 2.389143 4.112809 2.592198 2.228127 16 H 2.710485 2.393835 3.071050 2.549645 2.965210 11 12 13 14 15 11 C 0.000000 12 H 1.098835 0.000000 13 H 1.099311 1.858609 0.000000 14 C 1.356822 2.144992 2.145792 0.000000 15 H 2.145393 3.115389 2.501957 1.099703 0.000000 16 H 2.143616 2.498530 3.115197 1.099350 1.858298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588461 -1.383862 0.516331 2 6 0 -1.315240 -0.575070 -0.297513 3 1 0 -0.170482 -1.040023 1.473495 4 1 0 -0.593311 -2.474006 0.381729 5 1 0 -1.932014 -1.006481 -1.102959 6 6 0 -1.155814 0.839047 -0.291766 7 6 0 -0.262250 1.457812 0.524456 8 1 0 -1.661990 1.404141 -1.091390 9 1 0 -0.032078 2.525311 0.402904 10 1 0 0.065168 1.022749 1.480280 11 6 0 1.415435 -0.825110 -0.252311 12 1 0 1.129391 -1.371896 -1.161509 13 1 0 1.821138 -1.441995 0.562149 14 6 0 1.554517 0.524564 -0.253930 15 1 0 2.090855 1.045364 0.552578 16 1 0 1.394203 1.112550 -1.168885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3211848 3.7901936 2.4154346 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9614268674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000009 0.000142 0.003626 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107356976379 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0050 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 0.007027056 0.009920267 -0.016048507 2 6 -0.000036586 -0.000051293 0.000020953 3 1 -0.000029766 -0.000100677 0.000000710 4 1 0.000049855 0.000023285 -0.000048237 5 1 -0.000008229 -0.000022734 0.000012242 6 6 -0.000020656 -0.000071098 -0.000073051 7 6 -0.007653658 0.011279763 -0.018507636 8 1 0.000000335 -0.000012889 -0.000019827 9 1 -0.000034676 0.000025423 -0.000013383 10 1 0.000009187 0.000028117 -0.000253386 11 6 -0.007009678 -0.009862678 0.016053450 12 1 0.000054881 -0.000055682 0.000041210 13 1 0.000044640 0.000014854 0.000062207 14 6 0.007715906 -0.010978561 0.018768462 15 1 -0.000026959 -0.000114276 0.000014878 16 1 -0.000081654 -0.000021819 -0.000010084 ------------------------------------------------------------------- Cartesian Forces: Max 0.018768462 RMS 0.006242104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011250876 RMS 0.002204637 Search for a local minimum. Step number 17 out of a maximum of 100 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 9 10 11 12 13 14 15 16 17 DE= -5.13D-06 DEPred=-5.19D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4393D+00 8.5562D-02 Trust test= 9.88D-01 RLast= 2.85D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 0 1 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00342 0.00634 0.00800 0.01408 0.01490 Eigenvalues --- 0.01776 0.01861 0.01983 0.02095 0.02278 Eigenvalues --- 0.02438 0.02521 0.02817 0.03070 0.04364 Eigenvalues --- 0.04869 0.05511 0.05802 0.06510 0.07654 Eigenvalues --- 0.07972 0.08431 0.10083 0.12034 0.12136 Eigenvalues --- 0.13761 0.22821 0.26001 0.26574 0.28516 Eigenvalues --- 0.36698 0.37891 0.38077 0.38591 0.38803 Eigenvalues --- 0.40536 0.48501 0.73199 0.75430 0.81963 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.55056907D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20719 -0.12140 -0.16330 0.04336 0.03416 Iteration 1 RMS(Cart)= 0.00149036 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56662 0.00065 -0.00004 -0.00011 -0.00015 2.56647 R2 2.07792 0.00086 0.00006 0.00028 0.00034 2.07826 R3 2.07574 0.00004 -0.00005 0.00012 0.00007 2.07581 R4 4.19103 0.01072 0.00000 0.00000 0.00000 4.19103 R5 4.53783 0.00499 -0.00030 0.00206 0.00174 4.53956 R6 2.08322 -0.00002 0.00001 -0.00002 -0.00001 2.08321 R7 2.68924 0.00128 0.00008 0.00014 0.00021 2.68946 R8 4.44778 0.00395 -0.00176 0.00012 -0.00166 4.44612 R9 5.58767 -0.00069 -0.00164 0.00187 0.00024 5.58791 R10 2.56860 0.00058 -0.00012 0.00002 -0.00010 2.56850 R11 2.08294 -0.00002 0.00004 -0.00003 0.00001 2.08295 R12 2.07639 0.00003 -0.00002 0.00008 0.00007 2.07646 R13 2.07877 0.00067 -0.00011 0.00041 0.00030 2.07907 R14 4.13046 0.01125 0.00000 0.00000 0.00001 4.13047 R15 4.52369 0.00553 0.00038 -0.00240 -0.00204 4.52166 R16 4.42124 0.00485 0.00229 0.00177 0.00405 4.42529 R17 2.07650 -0.00004 -0.00018 -0.00006 -0.00024 2.07626 R18 2.07740 -0.00001 -0.00001 0.00004 0.00003 2.07742 R19 2.56402 -0.00119 -0.00022 0.00012 -0.00009 2.56393 R20 2.07814 0.00010 -0.00001 0.00029 0.00028 2.07841 R21 2.07747 -0.00010 0.00015 -0.00022 -0.00007 2.07740 A1 2.13980 -0.00024 -0.00040 0.00046 0.00006 2.13986 A2 2.11204 0.00035 0.00032 -0.00026 0.00006 2.11210 A3 1.53195 0.00197 -0.00030 -0.00054 -0.00084 1.53110 A4 2.00279 0.00018 0.00034 -0.00038 -0.00005 2.00275 A5 1.49320 0.00057 0.00032 0.00139 0.00170 1.49490 A6 2.09919 -0.00037 0.00005 -0.00012 -0.00007 2.09912 A7 2.12865 0.00071 0.00002 0.00022 0.00024 2.12890 A8 2.04261 -0.00032 -0.00008 -0.00009 -0.00016 2.04245 A9 1.20939 0.00345 0.00076 -0.00006 0.00069 1.21009 A10 2.12755 0.00069 0.00002 0.00021 0.00023 2.12778 A11 2.04325 -0.00034 -0.00010 -0.00010 -0.00020 2.04304 A12 2.09918 -0.00033 0.00005 -0.00013 -0.00008 2.09910 A13 2.11011 0.00034 0.00018 -0.00020 -0.00002 2.11009 A14 2.13815 -0.00036 -0.00008 -0.00047 -0.00056 2.13759 A15 1.53525 0.00179 -0.00058 0.00133 0.00074 1.53599 A16 2.00205 0.00031 -0.00019 0.00030 0.00012 2.00217 A17 1.48762 0.00066 -0.00023 -0.00085 -0.00107 1.48654 A18 1.93012 -0.00350 0.00115 0.00077 0.00195 1.93207 A19 1.19139 0.00334 -0.00097 -0.00077 -0.00174 1.18964 A20 1.21769 0.00080 0.00014 0.00074 0.00087 1.21856 A21 1.73227 0.00045 -0.00103 -0.00065 -0.00167 1.73060 A22 2.01513 -0.00058 -0.00050 -0.00067 -0.00117 2.01396 A23 2.11844 0.00068 0.00045 0.00013 0.00057 2.11901 A24 2.11912 0.00032 0.00028 0.00021 0.00049 2.11961 A25 1.17078 0.00303 0.00013 -0.00088 -0.00074 1.17005 A26 1.71699 0.00038 0.00078 0.00114 0.00192 1.71891 A27 1.23027 0.00094 -0.00034 0.00014 -0.00021 1.23006 A28 1.99346 -0.00292 -0.00010 -0.00153 -0.00161 1.99184 A29 2.11789 0.00019 0.00008 -0.00086 -0.00078 2.11711 A30 2.11540 0.00065 -0.00017 0.00117 0.00099 2.11639 A31 2.01330 -0.00037 -0.00004 -0.00042 -0.00045 2.01285 A32 1.14760 0.00306 -0.00017 0.00104 0.00088 1.14848 D1 -2.86260 -0.00161 -0.00154 -0.00020 -0.00174 -2.86434 D2 0.45485 -0.00169 -0.00146 -0.00033 -0.00179 0.45306 D3 0.01112 -0.00023 -0.00035 -0.00109 -0.00144 0.00969 D4 -2.95461 -0.00030 -0.00027 -0.00122 -0.00149 -2.95610 D5 1.46779 0.00160 -0.00019 0.00024 0.00004 1.46783 D6 -1.49794 0.00153 -0.00011 0.00011 -0.00002 -1.49796 D7 -1.64361 0.00034 0.00085 0.00033 0.00117 -1.64244 D8 1.75044 -0.00100 -0.00028 0.00115 0.00087 1.75132 D9 1.93014 -0.00059 0.00009 0.00070 0.00080 1.93093 D10 -2.23520 -0.00052 0.00041 0.00038 0.00079 -2.23441 D11 0.00566 -0.00010 -0.00070 0.00007 -0.00063 0.00503 D12 2.97363 -0.00003 -0.00086 -0.00016 -0.00101 2.97262 D13 -2.96548 -0.00017 -0.00063 -0.00006 -0.00069 -2.96617 D14 0.00249 -0.00009 -0.00079 -0.00028 -0.00107 0.00142 D15 -2.15962 -0.00079 0.00126 0.00111 0.00238 -2.15725 D16 2.02591 -0.00097 0.00063 0.00069 0.00132 2.02723 D17 2.96432 0.00020 -0.00018 -0.00020 -0.00037 2.96395 D18 -0.46442 0.00148 -0.00053 -0.00176 -0.00229 -0.46671 D19 1.51197 -0.00162 0.00046 -0.00003 0.00044 1.51241 D20 0.00181 0.00012 0.00000 0.00003 0.00003 0.00184 D21 2.85625 0.00140 -0.00035 -0.00153 -0.00189 2.85436 D22 -1.45054 -0.00170 0.00064 0.00019 0.00084 -1.44970 D23 1.66730 -0.00034 -0.00009 0.00079 0.00072 1.66802 D24 -1.74510 0.00088 -0.00037 -0.00074 -0.00110 -1.74621 D25 -0.09909 0.00007 -0.00013 -0.00124 -0.00136 -0.10045 D26 -1.95031 0.00046 0.00039 0.00246 0.00285 -1.94745 D27 2.21684 0.00039 0.00013 0.00274 0.00286 2.21970 D28 0.21617 0.00009 0.00029 0.00268 0.00298 0.21915 D29 -2.04288 0.00072 -0.00011 0.00113 0.00101 -2.04187 D30 2.13935 0.00067 0.00005 0.00241 0.00245 2.14180 D31 0.22296 0.00013 0.00016 0.00250 0.00268 0.22564 D32 1.46351 -0.00024 -0.00026 0.00096 0.00070 1.46421 D33 -1.93743 0.00157 0.00071 -0.00039 0.00031 -1.93712 D34 0.01005 -0.00012 -0.00047 -0.00143 -0.00190 0.00815 D35 1.27028 0.00120 -0.00041 -0.00056 -0.00098 1.26931 D36 -2.17204 0.00302 -0.00090 -0.00108 -0.00199 -2.17403 D37 2.17193 -0.00310 -0.00093 -0.00035 -0.00127 2.17066 D38 -2.85103 -0.00179 -0.00087 0.00052 -0.00034 -2.85137 D39 -0.01016 0.00003 -0.00136 0.00000 -0.00136 -0.01152 D40 -1.24443 -0.00131 -0.00002 -0.00190 -0.00192 -1.24635 D41 0.01580 0.00000 0.00004 -0.00104 -0.00100 0.01480 D42 2.85667 0.00183 -0.00045 -0.00155 -0.00201 2.85465 D43 -0.10370 0.00004 -0.00003 -0.00114 -0.00118 -0.10488 D44 1.94416 -0.00156 0.00085 0.00004 0.00090 1.94506 D45 -1.48117 0.00024 0.00041 -0.00055 -0.00013 -1.48130 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005185 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-1.421612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426928 0.292861 -0.372494 2 6 0 -1.151385 1.430082 -0.210096 3 1 0 -0.814503 -0.585040 -0.909672 4 1 0 0.657250 0.282417 -0.196179 5 1 0 -0.655279 2.366303 0.094254 6 6 0 -2.574566 1.424119 -0.214097 7 6 0 -3.287825 0.278358 -0.375038 8 1 0 -3.080721 2.356166 0.085984 9 1 0 -4.374278 0.262330 -0.211476 10 1 0 -2.891312 -0.593124 -0.917003 11 6 0 -1.203811 -0.787315 1.401848 12 1 0 -0.630767 -0.061192 1.994746 13 1 0 -0.632834 -1.652670 1.036252 14 6 0 -2.560540 -0.779924 1.393745 15 1 0 -3.134542 -1.646148 1.033401 16 1 0 -3.130616 -0.052859 1.989463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358117 0.000000 3 H 1.099766 2.159540 0.000000 4 H 1.098470 2.142076 1.851381 0.000000 5 H 2.137559 1.102389 3.121482 2.479851 0.000000 6 C 2.432526 1.423199 2.760139 3.427599 2.160198 7 C 2.860935 2.432704 2.673689 3.949129 3.392646 8 H 3.392646 2.160470 3.844186 4.283979 2.425478 9 H 3.950750 3.427927 3.725253 5.031591 4.283822 10 H 2.674817 2.760511 2.076837 3.725379 3.844567 11 C 2.217796 2.741890 2.352786 2.676110 3.457744 12 H 2.402234 2.712244 2.956995 2.564606 3.083051 13 H 2.410821 3.365359 2.226984 2.632065 4.127955 14 C 2.970315 3.072808 2.896956 3.743073 3.900954 15 H 3.614896 3.865538 3.206877 4.428195 4.809210 16 H 3.606702 3.309763 3.748677 4.386043 3.946069 6 7 8 9 10 6 C 0.000000 7 C 1.359193 0.000000 8 H 1.102249 2.138392 0.000000 9 H 2.142130 1.098813 2.479098 0.000000 10 H 2.159554 1.100195 3.120925 1.851690 0.000000 11 C 3.062791 2.938724 3.890471 3.708966 2.874446 12 H 3.295981 3.576468 3.935641 4.357287 3.724419 13 H 3.847119 3.573456 4.792278 4.384341 3.168370 14 C 2.728215 2.185749 3.437425 2.636792 2.341765 15 H 3.361005 2.389753 4.113273 2.594022 2.229820 16 H 2.710412 2.392757 3.070689 2.547581 2.965923 11 12 13 14 15 11 C 0.000000 12 H 1.098709 0.000000 13 H 1.099325 1.857826 0.000000 14 C 1.356773 2.145181 2.146051 0.000000 15 H 2.145010 3.115310 2.501718 1.099850 0.000000 16 H 2.144130 2.499869 3.115594 1.099314 1.858127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583895 -1.385569 0.516901 2 6 0 -1.313045 -0.579363 -0.297257 3 1 0 -0.165514 -1.039602 1.473326 4 1 0 -0.586494 -2.475927 0.383667 5 1 0 -1.928496 -1.013045 -1.102492 6 6 0 -1.158129 0.835371 -0.292336 7 6 0 -0.267196 1.457774 0.523911 8 1 0 -1.665370 1.398099 -1.092958 9 1 0 -0.040281 2.525897 0.401391 10 1 0 0.059168 1.025031 1.481330 11 6 0 1.417819 -0.821025 -0.253198 12 1 0 1.133469 -1.367927 -1.162706 13 1 0 1.825969 -1.438251 0.559797 14 6 0 1.552547 0.529042 -0.252935 15 1 0 2.087267 1.049779 0.554887 16 1 0 1.391678 1.118568 -1.166758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197984 3.7911861 2.4155150 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9594926128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000078 0.000067 -0.001554 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107355278735 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0050 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 0.006993886 0.009749801 -0.016107286 2 6 -0.000165841 0.000017761 -0.000009372 3 1 0.000025743 0.000011274 0.000005523 4 1 0.000008283 0.000008518 -0.000012717 5 1 -0.000004304 -0.000009444 -0.000006366 6 6 0.000118331 -0.000004834 0.000003132 7 6 -0.007623805 0.011198379 -0.018659970 8 1 0.000002089 -0.000006907 -0.000008252 9 1 -0.000002658 0.000004663 -0.000004490 10 1 -0.000018756 0.000039673 -0.000078495 11 6 -0.006935803 -0.009856167 0.016071551 12 1 0.000046148 0.000056315 0.000089924 13 1 -0.000014129 -0.000007177 -0.000000816 14 6 0.007597950 -0.011187888 0.018707491 15 1 -0.000011433 -0.000040506 0.000009029 16 1 -0.000015701 0.000026539 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.018707491 RMS 0.006244361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011223994 RMS 0.002201046 Search for a local minimum. Step number 18 out of a maximum of 100 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 9 10 11 12 13 14 15 16 17 18 DE= -1.70D-06 DEPred=-1.42D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 2.4393D+00 3.7419D-02 Trust test= 1.19D+00 RLast= 1.25D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00335 0.00642 0.00850 0.01306 0.01468 Eigenvalues --- 0.01783 0.01878 0.01972 0.02084 0.02291 Eigenvalues --- 0.02368 0.02453 0.02655 0.02935 0.04368 Eigenvalues --- 0.04600 0.05574 0.05811 0.06507 0.07661 Eigenvalues --- 0.08005 0.08364 0.10153 0.12035 0.12174 Eigenvalues --- 0.13704 0.23668 0.25995 0.26483 0.28442 Eigenvalues --- 0.36768 0.37909 0.38102 0.38614 0.38797 Eigenvalues --- 0.40495 0.50877 0.72831 0.74897 0.81899 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.51444697D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23756 -0.18438 -0.08141 0.01334 0.01488 Iteration 1 RMS(Cart)= 0.00082268 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56647 0.00070 -0.00002 0.00009 0.00006 2.56653 R2 2.07826 0.00077 0.00013 -0.00033 -0.00021 2.07805 R3 2.07581 0.00001 0.00001 0.00002 0.00003 2.07584 R4 4.19103 0.01071 0.00000 0.00000 0.00000 4.19103 R5 4.53956 0.00500 0.00046 0.00211 0.00256 4.54212 R6 2.08321 -0.00001 -0.00002 0.00001 -0.00001 2.08321 R7 2.68946 0.00115 0.00006 -0.00034 -0.00028 2.68917 R8 4.44612 0.00395 -0.00039 0.00047 0.00007 4.44619 R9 5.58791 -0.00068 0.00006 0.00222 0.00228 5.59019 R10 2.56850 0.00066 -0.00007 0.00010 0.00002 2.56852 R11 2.08295 -0.00001 -0.00001 0.00000 -0.00001 2.08293 R12 2.07646 0.00000 0.00003 -0.00001 0.00002 2.07647 R13 2.07907 0.00057 -0.00007 0.00009 0.00002 2.07909 R14 4.13047 0.01122 0.00000 0.00000 0.00000 4.13047 R15 4.52166 0.00556 0.00007 -0.00040 -0.00034 4.52132 R16 4.42529 0.00477 0.00131 0.00141 0.00271 4.42801 R17 2.07626 0.00004 0.00000 0.00034 0.00034 2.07660 R18 2.07742 0.00000 0.00002 -0.00003 -0.00001 2.07741 R19 2.56393 -0.00120 0.00003 0.00015 0.00018 2.56411 R20 2.07841 0.00003 0.00008 0.00001 0.00009 2.07851 R21 2.07740 -0.00011 0.00006 -0.00005 0.00001 2.07741 A1 2.13986 -0.00024 0.00021 -0.00015 0.00006 2.13992 A2 2.11210 0.00034 -0.00001 -0.00011 -0.00011 2.11199 A3 1.53110 0.00196 -0.00019 -0.00028 -0.00047 1.53063 A4 2.00275 0.00020 -0.00021 0.00023 0.00002 2.00277 A5 1.49490 0.00055 0.00050 0.00011 0.00061 1.49551 A6 2.09912 -0.00036 -0.00002 -0.00011 -0.00013 2.09899 A7 2.12890 0.00068 0.00006 -0.00002 0.00004 2.12894 A8 2.04245 -0.00031 -0.00003 0.00011 0.00008 2.04253 A9 1.21009 0.00345 0.00016 -0.00018 -0.00002 1.21007 A10 2.12778 0.00069 -0.00006 -0.00010 -0.00017 2.12761 A11 2.04304 -0.00035 0.00004 0.00010 0.00013 2.04318 A12 2.09910 -0.00032 0.00003 0.00000 0.00004 2.09914 A13 2.11009 0.00032 -0.00001 0.00002 0.00001 2.11011 A14 2.13759 -0.00032 -0.00018 -0.00004 -0.00022 2.13737 A15 1.53599 0.00178 -0.00002 0.00000 -0.00003 1.53596 A16 2.00217 0.00030 0.00006 -0.00008 -0.00002 2.00216 A17 1.48654 0.00065 -0.00018 -0.00035 -0.00053 1.48601 A18 1.93207 -0.00352 0.00065 0.00070 0.00136 1.93343 A19 1.18964 0.00336 -0.00056 -0.00060 -0.00116 1.18848 A20 1.21856 0.00079 0.00006 -0.00003 0.00002 1.21858 A21 1.73060 0.00047 -0.00037 -0.00082 -0.00120 1.72941 A22 2.01396 -0.00050 -0.00034 0.00041 0.00007 2.01403 A23 2.11901 0.00066 0.00035 -0.00031 0.00004 2.11905 A24 2.11961 0.00027 -0.00003 -0.00010 -0.00013 2.11948 A25 1.17005 0.00302 -0.00020 -0.00091 -0.00111 1.16894 A26 1.71891 0.00035 0.00033 0.00063 0.00096 1.71987 A27 1.23006 0.00092 0.00014 -0.00031 -0.00017 1.22988 A28 1.99184 -0.00290 -0.00015 -0.00034 -0.00049 1.99136 A29 2.11711 0.00023 -0.00023 0.00006 -0.00017 2.11694 A30 2.11639 0.00061 0.00021 -0.00030 -0.00009 2.11630 A31 2.01285 -0.00036 -0.00012 0.00024 0.00013 2.01298 A32 1.14848 0.00303 -0.00003 0.00018 0.00014 1.14862 D1 -2.86434 -0.00158 -0.00041 0.00022 -0.00019 -2.86453 D2 0.45306 -0.00165 -0.00045 0.00033 -0.00012 0.45294 D3 0.00969 -0.00021 -0.00047 0.00012 -0.00034 0.00934 D4 -2.95610 -0.00028 -0.00050 0.00022 -0.00028 -2.95638 D5 1.46783 0.00159 0.00001 0.00009 0.00010 1.46793 D6 -1.49796 0.00152 -0.00003 0.00020 0.00016 -1.49779 D7 -1.64244 0.00031 0.00038 -0.00026 0.00012 -1.64233 D8 1.75132 -0.00101 0.00041 -0.00012 0.00029 1.75160 D9 1.93093 -0.00056 -0.00001 0.00080 0.00079 1.93172 D10 -2.23441 -0.00048 -0.00005 0.00071 0.00067 -2.23374 D11 0.00503 -0.00011 -0.00042 -0.00065 -0.00106 0.00396 D12 2.97262 -0.00002 -0.00037 -0.00066 -0.00103 2.97159 D13 -2.96617 -0.00017 -0.00046 -0.00052 -0.00098 -2.96715 D14 0.00142 -0.00008 -0.00041 -0.00054 -0.00095 0.00047 D15 -2.15725 -0.00083 0.00025 0.00075 0.00101 -2.15624 D16 2.02723 -0.00094 0.00016 0.00059 0.00075 2.02798 D17 2.96395 0.00021 0.00016 -0.00006 0.00010 2.96405 D18 -0.46671 0.00151 -0.00034 -0.00049 -0.00084 -0.46755 D19 1.51241 -0.00161 0.00039 0.00035 0.00073 1.51315 D20 0.00184 0.00012 0.00011 -0.00006 0.00005 0.00189 D21 2.85436 0.00142 -0.00039 -0.00049 -0.00088 2.85348 D22 -1.44970 -0.00170 0.00034 0.00035 0.00069 -1.44901 D23 1.66802 -0.00033 0.00012 0.00032 0.00044 1.66846 D24 -1.74621 0.00091 -0.00036 -0.00007 -0.00043 -1.74664 D25 -0.10045 0.00008 -0.00023 -0.00017 -0.00040 -0.10085 D26 -1.94745 0.00040 0.00058 0.00028 0.00085 -1.94660 D27 2.21970 0.00036 0.00056 0.00022 0.00079 2.22049 D28 0.21915 0.00008 0.00051 0.00038 0.00089 0.22004 D29 -2.04187 0.00077 0.00003 0.00039 0.00042 -2.04145 D30 2.14180 0.00066 0.00039 0.00052 0.00091 2.14270 D31 0.22564 0.00013 0.00043 0.00028 0.00072 0.22635 D32 1.46421 -0.00026 0.00016 0.00003 0.00019 1.46439 D33 -1.93712 0.00156 0.00008 0.00002 0.00010 -1.93702 D34 0.00815 -0.00009 -0.00056 -0.00049 -0.00105 0.00710 D35 1.26931 0.00120 -0.00019 -0.00048 -0.00068 1.26863 D36 -2.17403 0.00306 -0.00076 -0.00040 -0.00117 -2.17520 D37 2.17066 -0.00311 -0.00029 -0.00004 -0.00032 2.17034 D38 -2.85137 -0.00183 0.00008 -0.00003 0.00005 -2.85132 D39 -0.01152 0.00004 -0.00049 0.00005 -0.00044 -0.01196 D40 -1.24635 -0.00129 -0.00041 0.00003 -0.00038 -1.24673 D41 0.01480 0.00000 -0.00004 0.00004 -0.00001 0.01480 D42 2.85465 0.00186 -0.00061 0.00012 -0.00050 2.85416 D43 -0.10488 0.00004 -0.00017 -0.00011 -0.00028 -0.10516 D44 1.94506 -0.00160 0.00033 0.00024 0.00058 1.94563 D45 -1.48130 0.00024 -0.00023 0.00030 0.00007 -1.48124 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003136 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-2.549622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427285 0.292336 -0.372689 2 6 0 -1.151463 1.429780 -0.210333 3 1 0 -0.815224 -0.585645 -0.909248 4 1 0 0.657025 0.281919 -0.197074 5 1 0 -0.654922 2.365917 0.093555 6 6 0 -2.574497 1.424151 -0.213689 7 6 0 -3.287909 0.278550 -0.375170 8 1 0 -3.080425 2.356034 0.087257 9 1 0 -4.374315 0.262479 -0.211238 10 1 0 -2.891778 -0.592170 -0.918663 11 6 0 -1.203552 -0.786762 1.402578 12 1 0 -0.631180 -0.060363 1.996121 13 1 0 -0.632022 -1.651902 1.037355 14 6 0 -2.560371 -0.779966 1.393369 15 1 0 -3.133567 -1.646542 1.032437 16 1 0 -3.131172 -0.053453 1.989071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358150 0.000000 3 H 1.099655 2.159509 0.000000 4 H 1.098488 2.142053 1.851317 0.000000 5 H 2.137508 1.102385 3.121382 2.479660 0.000000 6 C 2.432449 1.423049 2.760095 3.427492 2.160113 7 C 2.860658 2.432469 2.673246 3.948953 3.392555 8 H 3.392573 2.160417 3.844169 4.283845 2.425532 9 H 3.950444 3.427735 3.724737 5.031397 4.283834 10 H 2.674727 2.760201 2.076586 3.725416 3.844267 11 C 2.217795 2.741760 2.352825 2.676324 3.457444 12 H 2.403587 2.712869 2.958202 2.566463 3.083367 13 H 2.410436 3.365012 2.227044 2.631562 4.127244 14 C 2.969655 3.072435 2.895745 3.742825 3.900876 15 H 3.613528 3.864837 3.204740 4.427103 4.808846 16 H 3.606728 3.310076 3.747946 4.386586 3.946916 6 7 8 9 10 6 C 0.000000 7 C 1.359204 0.000000 8 H 1.102242 2.138417 0.000000 9 H 2.142156 1.098822 2.479157 0.000000 10 H 2.159447 1.100208 3.120797 1.851700 0.000000 11 C 3.062669 2.939357 3.889715 3.709319 2.876826 12 H 3.295986 3.577163 3.934659 4.357491 3.726807 13 H 3.847131 3.574298 4.791754 4.385042 3.171046 14 C 2.727814 2.185749 3.436696 2.636636 2.343201 15 H 3.360736 2.389802 4.113004 2.594330 2.230908 16 H 2.710231 2.392578 3.070032 2.546876 2.966891 11 12 13 14 15 11 C 0.000000 12 H 1.098890 0.000000 13 H 1.099319 1.858018 0.000000 14 C 1.356867 2.145441 2.146053 0.000000 15 H 2.145037 3.115540 2.501555 1.099899 0.000000 16 H 2.144163 2.500012 3.115534 1.099317 1.858248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580480 -1.386566 0.517331 2 6 0 -1.311544 -0.582357 -0.297142 3 1 0 -0.162651 -1.039258 1.473384 4 1 0 -0.580973 -2.477018 0.384704 5 1 0 -1.926058 -1.017922 -1.102071 6 6 0 -1.159807 0.832573 -0.292985 7 6 0 -0.270940 1.457289 0.523766 8 1 0 -1.667544 1.393782 -1.094349 9 1 0 -0.046225 2.525855 0.400964 10 1 0 0.054728 1.025901 1.482047 11 6 0 1.419725 -0.818007 -0.253729 12 1 0 1.137091 -1.364971 -1.163953 13 1 0 1.829113 -1.434794 0.558970 14 6 0 1.551144 0.532480 -0.252273 15 1 0 2.084313 1.053709 0.556324 16 1 0 1.389622 1.122253 -1.165824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196722 3.7914167 2.4158675 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9601741006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000049 0.000078 -0.001159 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107355030192 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0050 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 0.007023812 0.009783706 -0.016039615 2 6 -0.000036845 0.000043999 0.000005087 3 1 0.000005878 -0.000043763 -0.000034825 4 1 -0.000002229 0.000002142 -0.000003758 5 1 -0.000001712 0.000000025 -0.000004927 6 6 0.000034340 0.000005972 -0.000007097 7 6 -0.007663559 0.011172047 -0.018660628 8 1 0.000000824 -0.000002115 -0.000003906 9 1 0.000004016 0.000000282 0.000003109 10 1 -0.000014767 0.000013992 -0.000010617 11 6 -0.006960366 -0.009760717 0.016061898 12 1 -0.000022856 -0.000019483 -0.000007956 13 1 -0.000001127 -0.000004780 0.000011356 14 6 0.007650816 -0.011210091 0.018684775 15 1 0.000001621 -0.000003049 0.000014018 16 1 -0.000017847 0.000021833 -0.000006913 ------------------------------------------------------------------- Cartesian Forces: Max 0.018684775 RMS 0.006240198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011207831 RMS 0.002199219 Search for a local minimum. Step number 19 out of a maximum of 100 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 9 10 11 12 13 14 15 16 17 18 19 DE= -2.49D-07 DEPred=-2.55D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 6.75D-03 DXMaxT set to 1.45D+00 ITU= 0 1 1 1 1 0 1 1 1 0 1 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00334 0.00634 0.00848 0.01371 0.01459 Eigenvalues --- 0.01808 0.01892 0.01914 0.02059 0.02233 Eigenvalues --- 0.02325 0.02456 0.02703 0.03025 0.04340 Eigenvalues --- 0.04487 0.05656 0.05825 0.06495 0.07629 Eigenvalues --- 0.08141 0.08523 0.10112 0.12037 0.12119 Eigenvalues --- 0.13720 0.24512 0.26056 0.27002 0.28397 Eigenvalues --- 0.36696 0.37908 0.38138 0.38696 0.38818 Eigenvalues --- 0.40536 0.47627 0.72689 0.74850 0.82477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.50133382D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92613 0.19113 -0.14750 0.01294 0.01731 Iteration 1 RMS(Cart)= 0.00019027 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56653 0.00071 -0.00001 0.00006 0.00006 2.56659 R2 2.07805 0.00084 0.00006 0.00012 0.00018 2.07822 R3 2.07584 0.00000 0.00001 0.00000 0.00001 2.07585 R4 4.19103 0.01071 0.00000 0.00000 0.00000 4.19102 R5 4.54212 0.00494 -0.00011 0.00008 -0.00003 4.54209 R6 2.08321 0.00000 0.00000 0.00000 0.00000 2.08320 R7 2.68917 0.00126 0.00000 -0.00011 -0.00011 2.68906 R8 4.44619 0.00397 0.00000 0.00011 0.00011 4.44631 R9 5.59019 -0.00071 -0.00013 0.00021 0.00008 5.59027 R10 2.56852 0.00070 -0.00001 0.00002 0.00001 2.56854 R11 2.08293 0.00000 -0.00001 0.00001 0.00000 2.08294 R12 2.07647 0.00000 0.00001 0.00000 0.00001 2.07648 R13 2.07909 0.00056 0.00006 -0.00006 0.00000 2.07909 R14 4.13047 0.01121 0.00000 0.00000 0.00000 4.13047 R15 4.52132 0.00555 0.00006 -0.00055 -0.00049 4.52082 R16 4.42801 0.00472 0.00026 0.00003 0.00028 4.42828 R17 2.07660 -0.00005 -0.00001 -0.00010 -0.00011 2.07649 R18 2.07741 0.00000 0.00001 -0.00002 -0.00001 2.07740 R19 2.56411 -0.00126 0.00002 0.00003 0.00005 2.56416 R20 2.07851 0.00000 0.00004 -0.00004 0.00000 2.07851 R21 2.07741 -0.00011 -0.00004 0.00007 0.00003 2.07744 A1 2.13992 -0.00024 0.00009 0.00009 0.00018 2.14010 A2 2.11199 0.00034 -0.00004 -0.00005 -0.00009 2.11190 A3 1.53063 0.00195 0.00015 -0.00007 0.00007 1.53070 A4 2.00277 0.00019 -0.00008 -0.00007 -0.00015 2.00262 A5 1.49551 0.00056 0.00002 0.00011 0.00013 1.49564 A6 2.09899 -0.00034 -0.00002 -0.00001 -0.00003 2.09896 A7 2.12894 0.00065 0.00004 -0.00003 0.00001 2.12894 A8 2.04253 -0.00030 -0.00002 0.00004 0.00002 2.04255 A9 1.21007 0.00344 0.00000 -0.00005 -0.00006 1.21001 A10 2.12761 0.00069 0.00000 0.00001 0.00001 2.12762 A11 2.04318 -0.00035 0.00000 0.00002 0.00002 2.04320 A12 2.09914 -0.00033 -0.00001 -0.00003 -0.00004 2.09909 A13 2.11011 0.00031 -0.00002 -0.00001 -0.00003 2.11008 A14 2.13737 -0.00031 -0.00011 0.00004 -0.00007 2.13731 A15 1.53596 0.00178 0.00002 0.00028 0.00029 1.53626 A16 2.00216 0.00029 0.00008 -0.00005 0.00003 2.00218 A17 1.48601 0.00066 0.00007 -0.00032 -0.00025 1.48576 A18 1.93343 -0.00353 0.00011 0.00006 0.00018 1.93360 A19 1.18848 0.00337 -0.00011 0.00000 -0.00012 1.18836 A20 1.21858 0.00079 0.00007 0.00011 0.00018 1.21876 A21 1.72941 0.00049 0.00015 -0.00008 0.00006 1.72947 A22 2.01403 -0.00051 -0.00013 0.00008 -0.00004 2.01399 A23 2.11905 0.00065 0.00008 -0.00015 -0.00007 2.11899 A24 2.11948 0.00028 -0.00001 0.00005 0.00004 2.11952 A25 1.16894 0.00305 0.00005 -0.00003 0.00002 1.16895 A26 1.71987 0.00036 -0.00011 0.00016 0.00005 1.71992 A27 1.22988 0.00091 0.00014 0.00023 0.00037 1.23025 A28 1.99136 -0.00289 0.00004 -0.00036 -0.00031 1.99105 A29 2.11694 0.00023 -0.00008 0.00010 0.00002 2.11696 A30 2.11630 0.00062 0.00010 -0.00001 0.00009 2.11639 A31 2.01298 -0.00037 -0.00005 -0.00009 -0.00014 2.01284 A32 1.14862 0.00303 -0.00003 0.00024 0.00021 1.14883 D1 -2.86453 -0.00158 0.00005 0.00022 0.00028 -2.86425 D2 0.45294 -0.00164 0.00004 0.00027 0.00031 0.45325 D3 0.00934 -0.00020 -0.00013 0.00012 -0.00002 0.00933 D4 -2.95638 -0.00026 -0.00015 0.00017 0.00002 -2.95636 D5 1.46793 0.00161 -0.00001 0.00021 0.00019 1.46812 D6 -1.49779 0.00155 -0.00003 0.00026 0.00023 -1.49756 D7 -1.64233 0.00032 -0.00002 -0.00014 -0.00016 -1.64249 D8 1.75160 -0.00101 0.00015 -0.00005 0.00011 1.75171 D9 1.93172 -0.00054 -0.00025 0.00043 0.00019 1.93191 D10 -2.23374 -0.00048 -0.00031 0.00038 0.00008 -2.23366 D11 0.00396 -0.00009 0.00009 -0.00019 -0.00010 0.00386 D12 2.97159 -0.00002 0.00006 -0.00020 -0.00014 2.97144 D13 -2.96715 -0.00014 0.00007 -0.00013 -0.00006 -2.96721 D14 0.00047 -0.00007 0.00005 -0.00015 -0.00010 0.00037 D15 -2.15624 -0.00082 -0.00030 0.00026 -0.00004 -2.15628 D16 2.02798 -0.00093 -0.00024 0.00018 -0.00006 2.02792 D17 2.96405 0.00019 0.00002 -0.00012 -0.00010 2.96395 D18 -0.46755 0.00152 -0.00020 -0.00018 -0.00038 -0.46793 D19 1.51315 -0.00162 -0.00007 0.00009 0.00002 1.51316 D20 0.00189 0.00011 0.00005 -0.00011 -0.00006 0.00183 D21 2.85348 0.00144 -0.00017 -0.00017 -0.00035 2.85313 D22 -1.44901 -0.00170 -0.00005 0.00010 0.00005 -1.44896 D23 1.66846 -0.00035 0.00010 0.00026 0.00035 1.66882 D24 -1.74664 0.00091 -0.00012 0.00020 0.00008 -1.74656 D25 -0.10085 0.00008 0.00005 -0.00017 -0.00012 -0.10097 D26 -1.94660 0.00040 -0.00001 0.00016 0.00015 -1.94645 D27 2.22049 0.00036 0.00001 0.00018 0.00019 2.22068 D28 0.22004 0.00008 -0.00011 0.00035 0.00024 0.22028 D29 -2.04145 0.00076 -0.00019 0.00042 0.00023 -2.04122 D30 2.14270 0.00066 -0.00013 0.00037 0.00024 2.14294 D31 0.22635 0.00013 -0.00012 0.00031 0.00019 0.22655 D32 1.46439 -0.00026 0.00019 0.00004 0.00023 1.46462 D33 -1.93702 0.00153 -0.00002 -0.00002 -0.00004 -1.93706 D34 0.00710 -0.00008 0.00006 -0.00033 -0.00027 0.00683 D35 1.26863 0.00119 0.00016 0.00003 0.00019 1.26882 D36 -2.17520 0.00306 0.00003 0.00002 0.00005 -2.17515 D37 2.17034 -0.00308 0.00013 -0.00034 -0.00021 2.17013 D38 -2.85132 -0.00181 0.00023 0.00002 0.00025 -2.85107 D39 -0.01196 0.00006 0.00010 0.00001 0.00011 -0.01185 D40 -1.24673 -0.00129 -0.00010 -0.00041 -0.00051 -1.24724 D41 0.01480 -0.00002 0.00000 -0.00004 -0.00005 0.01475 D42 2.85416 0.00185 -0.00013 -0.00006 -0.00019 2.85396 D43 -0.10516 0.00004 0.00006 -0.00014 -0.00009 -0.10524 D44 1.94563 -0.00159 0.00002 -0.00025 -0.00023 1.94541 D45 -1.48124 0.00025 -0.00010 -0.00024 -0.00034 -1.48158 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.324285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3582 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0008 ! ! R3 R(1,4) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2178 -DE/DX = 0.0107 ! ! R5 R(1,12) 2.4036 -DE/DX = 0.0049 ! ! R6 R(2,5) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,6) 1.423 -DE/DX = 0.0013 ! ! R8 R(3,11) 2.3528 -DE/DX = 0.004 ! ! R9 R(3,12) 2.9582 -DE/DX = -0.0007 ! ! R10 R(6,7) 1.3592 -DE/DX = 0.0007 ! ! R11 R(6,8) 1.1022 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0988 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1002 -DE/DX = 0.0006 ! ! R14 R(7,14) 2.1857 -DE/DX = 0.0112 ! ! R15 R(7,16) 2.3926 -DE/DX = 0.0056 ! ! R16 R(10,14) 2.3432 -DE/DX = 0.0047 ! ! R17 R(11,12) 1.0989 -DE/DX = -0.0001 ! ! R18 R(11,13) 1.0993 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3569 -DE/DX = -0.0013 ! ! R20 R(14,15) 1.0999 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0993 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 122.6081 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 121.008 -DE/DX = 0.0003 ! ! A3 A(2,1,12) 87.6989 -DE/DX = 0.002 ! ! A4 A(3,1,4) 114.7502 -DE/DX = 0.0002 ! ! A5 A(4,1,12) 85.6865 -DE/DX = 0.0006 ! ! A6 A(1,2,5) 120.2635 -DE/DX = -0.0003 ! ! A7 A(1,2,6) 121.979 -DE/DX = 0.0007 ! ! A8 A(5,2,6) 117.0282 -DE/DX = -0.0003 ! ! A9 A(1,3,11) 69.3317 -DE/DX = 0.0034 ! ! A10 A(2,6,7) 121.903 -DE/DX = 0.0007 ! ! A11 A(2,6,8) 117.0654 -DE/DX = -0.0003 ! ! A12 A(7,6,8) 120.2716 -DE/DX = -0.0003 ! ! A13 A(6,7,9) 120.9003 -DE/DX = 0.0003 ! ! A14 A(6,7,10) 122.4626 -DE/DX = -0.0003 ! ! A15 A(6,7,16) 88.0042 -DE/DX = 0.0018 ! ! A16 A(9,7,10) 114.7151 -DE/DX = 0.0003 ! ! A17 A(9,7,16) 85.1423 -DE/DX = 0.0007 ! ! A18 A(10,7,16) 110.7771 -DE/DX = -0.0035 ! ! A19 A(7,10,14) 68.095 -DE/DX = 0.0034 ! ! A20 A(3,11,13) 69.8197 -DE/DX = 0.0008 ! ! A21 A(3,11,14) 99.0876 -DE/DX = 0.0005 ! ! A22 A(12,11,13) 115.3957 -DE/DX = -0.0005 ! ! A23 A(12,11,14) 121.4128 -DE/DX = 0.0006 ! ! A24 A(13,11,14) 121.4371 -DE/DX = 0.0003 ! ! A25 A(1,12,11) 66.975 -DE/DX = 0.003 ! ! A26 A(10,14,11) 98.5415 -DE/DX = 0.0004 ! ! A27 A(10,14,15) 70.4671 -DE/DX = 0.0009 ! ! A28 A(10,14,16) 114.0964 -DE/DX = -0.0029 ! ! A29 A(11,14,15) 121.2919 -DE/DX = 0.0002 ! ! A30 A(11,14,16) 121.2549 -DE/DX = 0.0006 ! ! A31 A(15,14,16) 115.3352 -DE/DX = -0.0004 ! ! A32 A(7,16,14) 65.8111 -DE/DX = 0.003 ! ! D1 D(3,1,2,5) -164.1253 -DE/DX = -0.0016 ! ! D2 D(3,1,2,6) 25.9515 -DE/DX = -0.0016 ! ! D3 D(4,1,2,5) 0.5354 -DE/DX = -0.0002 ! ! D4 D(4,1,2,6) -169.3878 -DE/DX = -0.0003 ! ! D5 D(12,1,2,5) 84.106 -DE/DX = 0.0016 ! ! D6 D(12,1,2,6) -85.8172 -DE/DX = 0.0015 ! ! D7 D(2,1,3,11) -94.0984 -DE/DX = 0.0003 ! ! D8 D(4,1,3,11) 100.3593 -DE/DX = -0.001 ! ! D9 D(2,1,12,11) 110.6794 -DE/DX = -0.0005 ! ! D10 D(4,1,12,11) -127.9838 -DE/DX = -0.0005 ! ! D11 D(1,2,6,7) 0.2271 -DE/DX = -0.0001 ! ! D12 D(1,2,6,8) 170.2594 -DE/DX = 0.0 ! ! D13 D(5,2,6,7) -170.0054 -DE/DX = -0.0001 ! ! D14 D(5,2,6,8) 0.0269 -DE/DX = -0.0001 ! ! D15 D(1,3,11,13) -123.5435 -DE/DX = -0.0008 ! ! D16 D(1,3,11,14) 116.1948 -DE/DX = -0.0009 ! ! D17 D(2,6,7,9) 169.8275 -DE/DX = 0.0002 ! ! D18 D(2,6,7,10) -26.7886 -DE/DX = 0.0015 ! ! D19 D(2,6,7,16) 86.6969 -DE/DX = -0.0016 ! ! D20 D(8,6,7,9) 0.1084 -DE/DX = 0.0001 ! ! D21 D(8,6,7,10) 163.4923 -DE/DX = 0.0014 ! ! D22 D(8,6,7,16) -83.0222 -DE/DX = -0.0017 ! ! D23 D(6,7,10,14) 95.5958 -DE/DX = -0.0003 ! ! D24 D(9,7,10,14) -100.0751 -DE/DX = 0.0009 ! ! D25 D(16,7,10,14) -5.7783 -DE/DX = 0.0001 ! ! D26 D(6,7,16,14) -111.5321 -DE/DX = 0.0004 ! ! D27 D(9,7,16,14) 127.2247 -DE/DX = 0.0004 ! ! D28 D(10,7,16,14) 12.6073 -DE/DX = 0.0001 ! ! D29 D(7,10,14,11) -116.9662 -DE/DX = 0.0008 ! ! D30 D(7,10,14,15) 122.7679 -DE/DX = 0.0007 ! ! D31 D(7,10,14,16) 12.9691 -DE/DX = 0.0001 ! ! D32 D(13,11,12,1) 83.9034 -DE/DX = -0.0003 ! ! D33 D(14,11,12,1) -110.983 -DE/DX = 0.0015 ! ! D34 D(3,11,14,10) 0.4068 -DE/DX = -0.0001 ! ! D35 D(3,11,14,15) 72.687 -DE/DX = 0.0012 ! ! D36 D(3,11,14,16) -124.6298 -DE/DX = 0.0031 ! ! D37 D(12,11,14,10) 124.3513 -DE/DX = -0.0031 ! ! D38 D(12,11,14,15) -163.3685 -DE/DX = -0.0018 ! ! D39 D(12,11,14,16) -0.6853 -DE/DX = 0.0001 ! ! D40 D(13,11,14,10) -71.4323 -DE/DX = -0.0013 ! ! D41 D(13,11,14,15) 0.8479 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 163.5311 -DE/DX = 0.0018 ! ! D43 D(10,14,16,7) -6.0252 -DE/DX = 0.0 ! ! D44 D(11,14,16,7) 111.4765 -DE/DX = -0.0016 ! ! D45 D(15,14,16,7) -84.8686 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427285 0.292336 -0.372689 2 6 0 -1.151463 1.429780 -0.210333 3 1 0 -0.815224 -0.585645 -0.909248 4 1 0 0.657025 0.281919 -0.197074 5 1 0 -0.654922 2.365917 0.093555 6 6 0 -2.574497 1.424151 -0.213689 7 6 0 -3.287909 0.278550 -0.375170 8 1 0 -3.080425 2.356034 0.087257 9 1 0 -4.374315 0.262479 -0.211238 10 1 0 -2.891778 -0.592170 -0.918663 11 6 0 -1.203552 -0.786762 1.402578 12 1 0 -0.631180 -0.060363 1.996121 13 1 0 -0.632022 -1.651902 1.037355 14 6 0 -2.560371 -0.779966 1.393369 15 1 0 -3.133567 -1.646542 1.032437 16 1 0 -3.131172 -0.053453 1.989071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358150 0.000000 3 H 1.099655 2.159509 0.000000 4 H 1.098488 2.142053 1.851317 0.000000 5 H 2.137508 1.102385 3.121382 2.479660 0.000000 6 C 2.432449 1.423049 2.760095 3.427492 2.160113 7 C 2.860658 2.432469 2.673246 3.948953 3.392555 8 H 3.392573 2.160417 3.844169 4.283845 2.425532 9 H 3.950444 3.427735 3.724737 5.031397 4.283834 10 H 2.674727 2.760201 2.076586 3.725416 3.844267 11 C 2.217795 2.741760 2.352825 2.676324 3.457444 12 H 2.403587 2.712869 2.958202 2.566463 3.083367 13 H 2.410436 3.365012 2.227044 2.631562 4.127244 14 C 2.969655 3.072435 2.895745 3.742825 3.900876 15 H 3.613528 3.864837 3.204740 4.427103 4.808846 16 H 3.606728 3.310076 3.747946 4.386586 3.946916 6 7 8 9 10 6 C 0.000000 7 C 1.359204 0.000000 8 H 1.102242 2.138417 0.000000 9 H 2.142156 1.098822 2.479157 0.000000 10 H 2.159447 1.100208 3.120797 1.851700 0.000000 11 C 3.062669 2.939357 3.889715 3.709319 2.876826 12 H 3.295986 3.577163 3.934659 4.357491 3.726807 13 H 3.847131 3.574298 4.791754 4.385042 3.171046 14 C 2.727814 2.185749 3.436696 2.636636 2.343201 15 H 3.360736 2.389802 4.113004 2.594330 2.230908 16 H 2.710231 2.392578 3.070032 2.546876 2.966891 11 12 13 14 15 11 C 0.000000 12 H 1.098890 0.000000 13 H 1.099319 1.858018 0.000000 14 C 1.356867 2.145441 2.146053 0.000000 15 H 2.145037 3.115540 2.501555 1.099899 0.000000 16 H 2.144163 2.500012 3.115534 1.099317 1.858248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580480 -1.386566 0.517331 2 6 0 -1.311544 -0.582357 -0.297142 3 1 0 -0.162651 -1.039258 1.473384 4 1 0 -0.580973 -2.477018 0.384704 5 1 0 -1.926058 -1.017922 -1.102071 6 6 0 -1.159807 0.832573 -0.292985 7 6 0 -0.270940 1.457289 0.523766 8 1 0 -1.667544 1.393782 -1.094349 9 1 0 -0.046225 2.525855 0.400964 10 1 0 0.054728 1.025901 1.482047 11 6 0 1.419725 -0.818007 -0.253729 12 1 0 1.137091 -1.364971 -1.163953 13 1 0 1.829113 -1.434794 0.558970 14 6 0 1.551144 0.532480 -0.252273 15 1 0 2.084313 1.053709 0.556324 16 1 0 1.389622 1.122253 -1.165824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196722 3.7914167 2.4158675 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36484 -1.17919 -1.11590 -0.88812 -0.80707 Alpha occ. eigenvalues -- -0.68746 -0.62040 -0.58472 -0.53740 -0.51333 Alpha occ. eigenvalues -- -0.50279 -0.46192 -0.45509 -0.43832 -0.42431 Alpha occ. eigenvalues -- -0.33348 -0.32693 Alpha virt. eigenvalues -- 0.02094 0.04208 0.10174 0.15061 0.15441 Alpha virt. eigenvalues -- 0.15571 0.16169 0.16755 0.16921 0.18910 Alpha virt. eigenvalues -- 0.19078 0.19144 0.20777 0.20788 0.21372 Alpha virt. eigenvalues -- 0.21641 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158138 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886739 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894050 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161611 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.175211 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887055 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.223037 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888568 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.893272 0.000000 0.000000 0.000000 14 C 0.000000 4.219733 0.000000 0.000000 15 H 0.000000 0.000000 0.893241 0.000000 16 H 0.000000 0.000000 0.000000 0.889059 Mulliken charges: 1 1 C -0.179011 2 C -0.158138 3 H 0.113261 4 H 0.105950 5 H 0.121481 6 C -0.161611 7 C -0.175211 8 H 0.121638 9 H 0.105607 10 H 0.112945 11 C -0.223037 12 H 0.111432 13 H 0.106728 14 C -0.219733 15 H 0.106759 16 H 0.110941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040200 2 C -0.036657 6 C -0.039973 7 C 0.043342 11 C -0.004877 14 C -0.002034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3867 Y= -0.0246 Z= 0.1423 Tot= 0.4128 N-N= 1.419601741006D+02 E-N=-2.398236972094D+02 KE=-2.139943014415D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RAM1|ZDO|C6H10|DAW11|02-Dec-2013|0 ||# opt=(calcfc,modredundant,noeigen) freq am1 geom=connectivity||Diel s Alder TS OPT 1||0,1|C,-0.4272850029,0.292335807,-0.372689301|C,-1.15 14631514,1.4297798889,-0.2103328782|H,-0.8152235723,-0.5856452538,-0.9 092475619|H,0.6570247099,0.2819187761,-0.1970736401|H,-0.6549215783,2. 3659165154,0.0935548813|C,-2.5744969413,1.4241513859,-0.2136889289|C,- 3.2879090416,0.2785496596,-0.3751701968|H,-3.0804249719,2.3560339207,0 .0872567796|H,-4.3743151295,0.2624793771,-0.2112383344|H,-2.8917777383 ,-0.5921704907,-0.9186629151|C,-1.2035521417,-0.7867615211,1.402577902 8|H,-0.6311798686,-0.060362674,1.9961212666|H,-0.6320222845,-1.6519016 03,1.037354797|C,-2.5603707459,-0.7799662178,1.3933689275|H,-3.1335668 51,-1.6465416351,1.032436982|H,-3.1311723009,-0.0534528253,1.989070949 4||Version=EM64W-G09RevD.01|State=1-A|HF=0.107355|RMSD=3.310e-009|RMSF =6.240e-003|Dipole=-0.0062471,-0.1553947,0.0468279|PG=C01 [X(C6H10)]|| @ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:55:42 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" -------------------- Diels Alder TS OPT 1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4272850029,0.292335807,-0.372689301 C,0,-1.1514631514,1.4297798889,-0.2103328782 H,0,-0.8152235723,-0.5856452538,-0.9092475619 H,0,0.6570247099,0.2819187761,-0.1970736401 H,0,-0.6549215783,2.3659165154,0.0935548813 C,0,-2.5744969413,1.4241513859,-0.2136889289 C,0,-3.2879090416,0.2785496596,-0.3751701968 H,0,-3.0804249719,2.3560339207,0.0872567796 H,0,-4.3743151295,0.2624793771,-0.2112383344 H,0,-2.8917777383,-0.5921704907,-0.9186629151 C,0,-1.2035521417,-0.7867615211,1.4025779028 H,0,-0.6311798686,-0.060362674,1.9961212666 H,0,-0.6320222845,-1.651901603,1.037354797 C,0,-2.5603707459,-0.7799662178,1.3933689275 H,0,-3.133566851,-1.6465416351,1.032436982 H,0,-3.1311723009,-0.0534528253,1.9890709494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3582 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0985 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2178 frozen, calculate D2E/DX2 analyt! ! R5 R(1,12) 2.4036 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.423 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.3528 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.9582 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3592 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0988 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.1857 frozen, calculate D2E/DX2 analyt! ! R15 R(7,16) 2.3926 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.3432 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0993 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.3569 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0999 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0993 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.6081 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.008 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 87.6989 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7502 calculate D2E/DX2 analytically ! ! A5 A(4,1,12) 85.6865 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.2635 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 121.979 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 117.0282 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 69.3317 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.903 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 117.0654 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.2716 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.9003 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 122.4626 calculate D2E/DX2 analytically ! ! A15 A(6,7,16) 88.0042 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.7151 calculate D2E/DX2 analytically ! ! A17 A(9,7,16) 85.1423 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 110.7771 calculate D2E/DX2 analytically ! ! A19 A(7,10,14) 68.095 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 69.8197 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 99.0876 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.3957 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 121.4128 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 121.4371 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 66.975 calculate D2E/DX2 analytically ! ! A26 A(10,14,11) 98.5415 calculate D2E/DX2 analytically ! ! A27 A(10,14,15) 70.4671 calculate D2E/DX2 analytically ! ! A28 A(10,14,16) 114.0964 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 121.2919 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 121.2549 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 115.3352 calculate D2E/DX2 analytically ! ! A32 A(7,16,14) 65.8111 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -164.1253 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 25.9515 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.5354 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -169.3878 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) 84.106 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) -85.8172 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -94.0984 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,11) 100.3593 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,11) 110.6794 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,11) -127.9838 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) 0.2271 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) 170.2594 calculate D2E/DX2 analytically ! ! D13 D(5,2,6,7) -170.0054 calculate D2E/DX2 analytically ! ! D14 D(5,2,6,8) 0.0269 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -123.5435 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,14) 116.1948 calculate D2E/DX2 analytically ! ! D17 D(2,6,7,9) 169.8275 calculate D2E/DX2 analytically ! ! D18 D(2,6,7,10) -26.7886 calculate D2E/DX2 analytically ! ! D19 D(2,6,7,16) 86.6969 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) 0.1084 calculate D2E/DX2 analytically ! ! D21 D(8,6,7,10) 163.4923 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,16) -83.0222 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,14) 95.5958 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,14) -100.0751 calculate D2E/DX2 analytically ! ! D25 D(16,7,10,14) -5.7783 calculate D2E/DX2 analytically ! ! D26 D(6,7,16,14) -111.5321 calculate D2E/DX2 analytically ! ! D27 D(9,7,16,14) 127.2247 calculate D2E/DX2 analytically ! ! D28 D(10,7,16,14) 12.6073 calculate D2E/DX2 analytically ! ! D29 D(7,10,14,11) -116.9662 calculate D2E/DX2 analytically ! ! D30 D(7,10,14,15) 122.7679 calculate D2E/DX2 analytically ! ! D31 D(7,10,14,16) 12.9691 calculate D2E/DX2 analytically ! ! D32 D(13,11,12,1) 83.9034 calculate D2E/DX2 analytically ! ! D33 D(14,11,12,1) -110.983 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,10) 0.4068 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,15) 72.687 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,16) -124.6298 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,10) 124.3513 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -163.3685 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -0.6853 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,10) -71.4323 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 0.8479 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 163.5311 calculate D2E/DX2 analytically ! ! D43 D(10,14,16,7) -6.0252 calculate D2E/DX2 analytically ! ! D44 D(11,14,16,7) 111.4765 calculate D2E/DX2 analytically ! ! D45 D(15,14,16,7) -84.8686 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427285 0.292336 -0.372689 2 6 0 -1.151463 1.429780 -0.210333 3 1 0 -0.815224 -0.585645 -0.909248 4 1 0 0.657025 0.281919 -0.197074 5 1 0 -0.654922 2.365917 0.093555 6 6 0 -2.574497 1.424151 -0.213689 7 6 0 -3.287909 0.278550 -0.375170 8 1 0 -3.080425 2.356034 0.087257 9 1 0 -4.374315 0.262479 -0.211238 10 1 0 -2.891778 -0.592170 -0.918663 11 6 0 -1.203552 -0.786762 1.402578 12 1 0 -0.631180 -0.060363 1.996121 13 1 0 -0.632022 -1.651902 1.037355 14 6 0 -2.560371 -0.779966 1.393369 15 1 0 -3.133567 -1.646542 1.032437 16 1 0 -3.131172 -0.053453 1.989071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358150 0.000000 3 H 1.099655 2.159509 0.000000 4 H 1.098488 2.142053 1.851317 0.000000 5 H 2.137508 1.102385 3.121382 2.479660 0.000000 6 C 2.432449 1.423049 2.760095 3.427492 2.160113 7 C 2.860658 2.432469 2.673246 3.948953 3.392555 8 H 3.392573 2.160417 3.844169 4.283845 2.425532 9 H 3.950444 3.427735 3.724737 5.031397 4.283834 10 H 2.674727 2.760201 2.076586 3.725416 3.844267 11 C 2.217795 2.741760 2.352825 2.676324 3.457444 12 H 2.403587 2.712869 2.958202 2.566463 3.083367 13 H 2.410436 3.365012 2.227044 2.631562 4.127244 14 C 2.969655 3.072435 2.895745 3.742825 3.900876 15 H 3.613528 3.864837 3.204740 4.427103 4.808846 16 H 3.606728 3.310076 3.747946 4.386586 3.946916 6 7 8 9 10 6 C 0.000000 7 C 1.359204 0.000000 8 H 1.102242 2.138417 0.000000 9 H 2.142156 1.098822 2.479157 0.000000 10 H 2.159447 1.100208 3.120797 1.851700 0.000000 11 C 3.062669 2.939357 3.889715 3.709319 2.876826 12 H 3.295986 3.577163 3.934659 4.357491 3.726807 13 H 3.847131 3.574298 4.791754 4.385042 3.171046 14 C 2.727814 2.185749 3.436696 2.636636 2.343201 15 H 3.360736 2.389802 4.113004 2.594330 2.230908 16 H 2.710231 2.392578 3.070032 2.546876 2.966891 11 12 13 14 15 11 C 0.000000 12 H 1.098890 0.000000 13 H 1.099319 1.858018 0.000000 14 C 1.356867 2.145441 2.146053 0.000000 15 H 2.145037 3.115540 2.501555 1.099899 0.000000 16 H 2.144163 2.500012 3.115534 1.099317 1.858248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580480 -1.386566 0.517331 2 6 0 -1.311544 -0.582357 -0.297142 3 1 0 -0.162651 -1.039258 1.473384 4 1 0 -0.580973 -2.477018 0.384704 5 1 0 -1.926058 -1.017922 -1.102071 6 6 0 -1.159807 0.832573 -0.292985 7 6 0 -0.270940 1.457289 0.523766 8 1 0 -1.667544 1.393782 -1.094349 9 1 0 -0.046225 2.525855 0.400964 10 1 0 0.054728 1.025901 1.482047 11 6 0 1.419725 -0.818007 -0.253729 12 1 0 1.137091 -1.364971 -1.163953 13 1 0 1.829113 -1.434794 0.558970 14 6 0 1.551144 0.532480 -0.252273 15 1 0 2.084313 1.053709 0.556324 16 1 0 1.389622 1.122253 -1.165824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196722 3.7914167 2.4158675 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9601741006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT1_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107355030193 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.50D-01 Max=3.48D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.41D-02 Max=2.61D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.57D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.37D-04 Max=7.94D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.35D-04 Max=1.29D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.69D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.55D-06 Max=3.67D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.01D-07 Max=4.73D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=4.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.12D-09 Max=5.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 56.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36484 -1.17919 -1.11590 -0.88812 -0.80707 Alpha occ. eigenvalues -- -0.68746 -0.62040 -0.58472 -0.53740 -0.51333 Alpha occ. eigenvalues -- -0.50279 -0.46192 -0.45509 -0.43832 -0.42431 Alpha occ. eigenvalues -- -0.33348 -0.32693 Alpha virt. eigenvalues -- 0.02094 0.04208 0.10174 0.15061 0.15441 Alpha virt. eigenvalues -- 0.15571 0.16169 0.16755 0.16921 0.18910 Alpha virt. eigenvalues -- 0.19078 0.19144 0.20777 0.20788 0.21372 Alpha virt. eigenvalues -- 0.21641 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158138 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886739 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894050 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161611 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.175211 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887055 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.223037 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888568 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.893272 0.000000 0.000000 0.000000 14 C 0.000000 4.219733 0.000000 0.000000 15 H 0.000000 0.000000 0.893241 0.000000 16 H 0.000000 0.000000 0.000000 0.889059 Mulliken charges: 1 1 C -0.179011 2 C -0.158138 3 H 0.113261 4 H 0.105950 5 H 0.121481 6 C -0.161611 7 C -0.175211 8 H 0.121638 9 H 0.105607 10 H 0.112945 11 C -0.223037 12 H 0.111432 13 H 0.106728 14 C -0.219733 15 H 0.106759 16 H 0.110941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040200 2 C -0.036657 6 C -0.039973 7 C 0.043342 11 C -0.004877 14 C -0.002034 APT charges: 1 1 C -0.074675 2 C -0.164534 3 H 0.059166 4 H 0.084672 5 H 0.100179 6 C -0.176088 7 C -0.064626 8 H 0.101103 9 H 0.084798 10 H 0.057816 11 C -0.151474 12 H 0.067227 13 H 0.078694 14 C -0.147365 15 H 0.078828 16 H 0.066276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069163 2 C -0.064354 6 C -0.074985 7 C 0.077988 11 C -0.005553 14 C -0.002261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3867 Y= -0.0246 Z= 0.1423 Tot= 0.4128 N-N= 1.419601741006D+02 E-N=-2.398236972084D+02 KE=-2.139943014432D+01 Exact polarizability: 54.912 1.962 73.653 13.927 -1.524 41.089 Approx polarizability: 43.418 1.680 61.123 12.428 -1.360 29.398 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 --- -409.2262 -98.4163 -89.5015 -45.1015 0.0028 0.0047 Low frequencies --- 0.0063 107.0860 243.0830 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.1364283 1.4772066 1.4820023 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 -- -409.2235 101.6557 241.5364 Red. masses -- 7.0174 2.0039 3.0691 Frc consts -- 0.6924 0.0122 0.1055 IR Inten -- 9.4238 0.1968 1.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.10 0.05 0.03 0.07 -0.02 0.03 0.15 2 6 0.00 0.06 -0.02 0.00 -0.03 0.05 0.20 -0.01 -0.09 3 1 -0.18 0.03 0.15 0.10 0.10 0.02 -0.13 0.10 0.17 4 1 0.34 0.09 -0.15 0.04 0.02 0.14 -0.04 0.02 0.26 5 1 -0.04 -0.05 0.08 -0.03 -0.08 0.10 0.43 -0.05 -0.24 6 6 -0.01 -0.06 -0.02 -0.01 -0.02 -0.05 0.17 -0.01 -0.07 7 6 0.32 -0.16 -0.11 -0.04 0.04 -0.07 -0.06 0.01 0.16 8 1 -0.04 0.06 0.09 0.01 -0.09 -0.10 0.36 -0.02 -0.20 9 1 0.29 -0.15 -0.14 -0.03 0.03 -0.14 -0.10 0.03 0.27 10 1 -0.18 0.02 0.15 -0.08 0.12 -0.02 -0.15 -0.04 0.17 11 6 -0.34 -0.03 0.12 -0.06 -0.01 -0.18 -0.12 -0.01 -0.08 12 1 0.12 0.03 -0.06 -0.15 0.26 -0.31 -0.17 -0.01 -0.07 13 1 0.05 0.04 -0.02 -0.08 -0.27 -0.36 -0.07 -0.02 -0.11 14 6 -0.34 0.11 0.13 0.06 -0.02 0.18 -0.15 -0.01 -0.08 15 1 0.05 -0.05 -0.02 0.02 -0.27 0.36 -0.11 0.00 -0.11 16 1 0.11 -0.05 -0.06 0.21 0.22 0.31 -0.22 -0.01 -0.06 4 5 6 A A A Frequencies -- 242.7789 361.2289 371.1233 Red. masses -- 3.9554 1.8613 2.8482 Frc consts -- 0.1374 0.1431 0.2311 IR Inten -- 0.0862 1.5151 0.0794 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.08 -0.03 -0.01 0.05 0.03 0.24 0.07 2 6 0.08 0.07 -0.03 0.12 -0.02 -0.10 -0.08 0.01 -0.08 3 1 0.11 0.13 -0.04 -0.28 0.00 0.15 -0.01 0.46 0.01 4 1 0.29 0.12 -0.10 0.11 0.00 -0.01 0.14 0.21 0.33 5 1 0.14 0.03 -0.05 0.42 -0.02 -0.33 -0.04 -0.12 -0.02 6 6 -0.13 0.09 0.06 -0.12 0.00 0.11 -0.10 0.01 -0.06 7 6 -0.16 0.16 0.03 0.03 0.01 -0.06 -0.02 -0.24 0.06 8 1 -0.25 0.07 0.12 -0.42 0.05 0.33 -0.09 0.14 0.04 9 1 -0.22 0.17 0.01 -0.11 0.04 -0.04 0.06 -0.23 0.33 10 1 -0.04 0.17 -0.01 0.28 -0.01 -0.15 -0.06 -0.46 -0.02 11 6 0.11 -0.22 0.00 -0.10 0.02 0.02 0.07 -0.01 -0.02 12 1 0.25 -0.27 -0.02 -0.14 0.05 0.01 0.03 -0.01 -0.01 13 1 0.20 -0.17 0.00 -0.18 -0.02 0.03 0.06 -0.02 -0.02 14 6 -0.11 -0.20 0.02 0.10 0.00 -0.02 0.08 -0.01 -0.02 15 1 -0.21 -0.13 0.03 0.15 -0.05 -0.02 0.09 0.00 -0.03 16 1 -0.23 -0.22 0.03 0.16 0.02 -0.01 0.05 0.01 -0.01 7 8 9 A A A Frequencies -- 551.2842 613.9564 621.9847 Red. masses -- 3.3991 2.1037 1.0830 Frc consts -- 0.6086 0.4672 0.2469 IR Inten -- 2.5386 0.0407 0.1102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 0.09 0.01 -0.07 0.06 0.00 0.01 0.01 2 6 0.04 -0.01 -0.07 0.12 0.10 0.13 -0.01 0.00 0.02 3 1 -0.05 0.09 -0.01 0.07 -0.49 0.17 -0.12 0.01 0.06 4 1 -0.29 -0.02 0.25 -0.20 -0.04 -0.29 0.10 0.01 -0.04 5 1 0.19 0.03 -0.21 0.20 0.01 0.10 0.06 0.00 -0.04 6 6 -0.03 0.00 0.07 -0.09 0.12 -0.13 -0.01 0.00 0.03 7 6 0.16 -0.04 -0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 8 1 -0.19 0.07 0.22 -0.19 0.05 -0.09 0.08 -0.02 -0.04 9 1 0.22 -0.06 -0.23 0.17 -0.08 0.30 0.09 -0.03 -0.05 10 1 0.08 0.09 0.00 -0.17 -0.46 -0.17 -0.10 0.04 0.07 11 6 0.24 -0.01 -0.10 0.02 0.00 -0.01 0.00 0.00 -0.05 12 1 0.27 0.01 -0.11 0.04 0.00 -0.01 0.48 -0.09 -0.13 13 1 0.28 -0.01 -0.13 0.01 0.00 0.00 -0.41 0.09 0.23 14 6 -0.23 0.04 0.10 -0.02 0.00 0.00 0.00 0.00 -0.05 15 1 -0.24 0.04 0.12 -0.06 0.00 0.03 -0.40 0.00 0.23 16 1 -0.26 0.06 0.11 0.02 0.01 0.00 0.46 0.00 -0.12 10 11 12 A A A Frequencies -- 682.8153 794.2261 849.1846 Red. masses -- 1.1149 1.2883 1.0375 Frc consts -- 0.3063 0.4788 0.4408 IR Inten -- 23.3258 0.7324 0.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.03 0.02 0.03 0.00 0.00 0.00 2 6 0.05 -0.01 -0.04 -0.08 -0.01 0.04 -0.01 0.00 0.00 3 1 0.27 0.08 -0.16 -0.34 -0.06 0.19 0.02 -0.01 -0.01 4 1 -0.37 -0.05 0.30 0.44 0.06 -0.31 0.01 0.00 -0.02 5 1 -0.30 0.00 0.23 0.01 -0.01 -0.03 0.04 0.00 -0.03 6 6 0.04 -0.01 -0.03 0.08 -0.02 -0.05 0.00 0.00 0.00 7 6 0.01 0.01 -0.01 0.03 0.02 -0.03 0.00 0.00 0.00 8 1 -0.29 0.06 0.23 -0.06 0.00 0.06 0.03 -0.01 -0.03 9 1 -0.33 0.12 0.28 -0.44 0.16 0.33 0.01 0.00 -0.01 10 1 0.23 -0.12 -0.14 0.33 -0.15 -0.20 0.02 0.00 -0.01 11 6 -0.03 0.00 0.01 0.03 -0.01 -0.02 -0.01 0.00 -0.03 12 1 0.14 -0.05 -0.01 0.08 0.02 -0.05 -0.05 -0.42 0.26 13 1 -0.12 0.04 0.09 0.01 -0.02 -0.02 0.23 0.41 0.18 14 6 -0.03 0.00 0.01 -0.04 0.00 0.02 -0.02 0.00 -0.03 15 1 -0.11 -0.02 0.08 -0.01 -0.01 0.01 0.12 -0.44 0.19 16 1 0.15 0.02 -0.02 -0.07 0.03 0.04 0.05 0.42 0.25 13 14 15 A A A Frequencies -- 936.6261 962.3764 969.0611 Red. masses -- 1.1601 1.0524 1.2380 Frc consts -- 0.5996 0.5743 0.6850 IR Inten -- 19.2692 1.1241 9.3871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.02 0.01 -0.01 0.00 0.01 -0.06 -0.05 2 6 0.05 -0.03 -0.04 0.03 0.00 -0.01 -0.03 -0.04 0.03 3 1 -0.15 0.14 0.01 -0.11 0.01 0.05 0.19 0.30 -0.23 4 1 0.46 -0.02 -0.03 -0.05 -0.01 0.05 0.24 -0.09 0.32 5 1 -0.37 0.02 0.26 -0.12 -0.01 0.11 0.22 0.07 -0.22 6 6 0.05 0.02 -0.04 -0.03 0.01 0.00 -0.03 0.05 0.04 7 6 -0.02 0.04 0.02 -0.01 -0.01 0.00 0.03 0.05 -0.05 8 1 -0.36 0.06 0.26 0.11 -0.03 -0.10 0.20 -0.12 -0.22 9 1 0.47 -0.08 -0.04 0.04 -0.02 -0.06 0.25 0.03 0.32 10 1 -0.18 -0.10 0.02 0.11 0.00 -0.04 0.13 -0.33 -0.23 11 6 0.00 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.02 0.01 12 1 -0.14 -0.01 0.05 0.47 -0.04 -0.15 -0.11 0.02 0.04 13 1 -0.09 0.02 0.05 -0.39 0.04 0.19 -0.16 0.00 0.07 14 6 0.00 -0.01 0.00 0.02 0.00 0.03 -0.02 -0.01 0.01 15 1 -0.10 0.00 0.05 0.41 -0.06 -0.20 -0.13 0.03 0.06 16 1 -0.12 0.04 0.05 -0.48 0.08 0.16 -0.13 0.01 0.04 16 17 18 A A A Frequencies -- 992.3706 1011.4896 1068.4063 Red. masses -- 1.4854 1.1251 1.1909 Frc consts -- 0.8619 0.6782 0.8009 IR Inten -- 1.3581 1.0092 0.6275 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 -0.01 0.06 0.02 -0.02 -0.02 0.00 2 6 -0.11 -0.01 0.08 0.02 0.00 -0.01 0.01 0.01 0.02 3 1 0.11 0.00 -0.06 0.43 -0.13 -0.12 0.22 0.10 -0.14 4 1 -0.20 -0.01 0.10 0.07 0.09 -0.33 0.20 -0.01 -0.03 5 1 0.49 -0.02 -0.38 0.04 -0.08 0.02 0.07 0.02 -0.03 6 6 0.11 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.02 -0.02 7 6 -0.03 0.02 0.03 -0.01 -0.06 0.01 0.02 -0.02 0.00 8 1 -0.47 0.09 0.37 0.08 0.07 0.01 -0.07 0.03 0.03 9 1 0.21 -0.05 -0.12 0.03 -0.10 -0.32 -0.24 0.04 0.06 10 1 -0.08 0.02 0.05 0.44 0.04 -0.11 -0.24 0.15 0.16 11 6 -0.02 0.00 0.00 -0.01 0.02 0.01 0.08 0.00 -0.04 12 1 0.15 -0.01 -0.04 -0.23 0.01 0.08 -0.32 -0.06 0.12 13 1 -0.09 0.02 0.05 -0.30 0.00 0.13 -0.44 0.00 0.22 14 6 0.02 0.00 0.00 -0.02 -0.02 0.01 -0.07 0.01 0.04 15 1 0.08 0.00 -0.05 -0.28 0.06 0.13 0.41 -0.08 -0.21 16 1 -0.17 0.02 0.05 -0.21 0.03 0.08 0.27 -0.11 -0.11 19 20 21 A A A Frequencies -- 1085.6955 1096.7127 1105.9985 Red. masses -- 1.4703 1.3611 1.2218 Frc consts -- 1.0211 0.9646 0.8806 IR Inten -- 1.3410 14.8522 76.5506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.06 0.08 0.07 -0.03 -0.03 0.00 0.03 2 6 -0.02 -0.06 -0.07 -0.02 -0.03 -0.02 -0.01 -0.02 -0.02 3 1 0.46 -0.22 -0.08 -0.38 -0.20 0.25 0.16 -0.03 -0.05 4 1 -0.03 0.12 -0.40 -0.46 0.05 -0.01 0.09 0.01 -0.08 5 1 0.01 -0.20 -0.01 -0.06 -0.13 0.06 0.00 -0.07 0.00 6 6 0.01 -0.06 0.07 0.02 -0.05 0.04 0.01 0.00 -0.01 7 6 0.05 0.08 -0.05 -0.02 0.06 0.00 -0.08 0.04 0.05 8 1 -0.05 -0.19 0.01 0.01 -0.16 -0.04 0.03 -0.01 -0.04 9 1 0.11 0.10 0.38 0.27 0.00 0.09 0.33 -0.07 -0.12 10 1 -0.44 -0.14 0.05 0.09 -0.20 -0.14 0.41 -0.15 -0.20 11 6 -0.03 0.00 0.00 0.08 0.00 -0.02 -0.01 0.00 0.01 12 1 0.18 -0.04 -0.04 -0.40 0.01 0.12 0.23 0.04 -0.08 13 1 0.02 0.03 0.00 -0.31 -0.04 0.14 0.21 0.00 -0.10 14 6 0.02 0.00 0.00 -0.04 0.01 0.01 -0.07 0.02 0.03 15 1 0.07 0.01 -0.04 0.03 -0.04 -0.01 0.39 -0.11 -0.19 16 1 -0.10 -0.03 0.01 0.09 0.01 -0.01 0.47 -0.11 -0.15 22 23 24 A A A Frequencies -- 1169.1120 1203.8903 1275.4876 Red. masses -- 1.5138 1.2331 1.1598 Frc consts -- 1.2191 1.0529 1.1117 IR Inten -- 0.1268 0.2888 0.2899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.04 -0.01 0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.05 0.06 0.03 -0.01 -0.04 -0.02 3 1 0.07 0.02 -0.04 0.01 0.12 -0.05 0.09 -0.18 0.10 4 1 0.01 0.00 -0.02 -0.02 0.06 -0.09 0.00 0.00 0.03 5 1 0.01 -0.01 0.00 -0.12 0.65 -0.16 -0.18 0.60 -0.23 6 6 0.00 0.00 0.00 0.04 -0.07 0.03 0.00 -0.04 0.02 7 6 0.01 0.00 0.00 -0.03 -0.04 -0.01 -0.04 0.01 -0.05 8 1 -0.02 -0.01 0.00 -0.26 -0.61 -0.16 0.30 0.54 0.23 9 1 -0.02 0.01 0.02 -0.03 -0.06 -0.09 0.00 0.00 -0.03 10 1 -0.07 0.03 0.04 -0.01 -0.12 -0.05 -0.13 -0.16 -0.10 11 6 0.05 -0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.44 -0.16 0.01 0.00 0.00 -0.01 0.01 0.00 13 1 -0.17 -0.45 -0.12 0.01 0.00 -0.01 -0.04 -0.01 0.02 14 6 -0.05 0.01 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.08 -0.47 0.11 0.02 0.00 -0.01 0.04 -0.02 -0.02 16 1 0.03 0.45 0.16 0.02 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1372.9913 1375.3156 1397.2665 Red. masses -- 1.0804 1.3626 1.0956 Frc consts -- 1.2000 1.5185 1.2603 IR Inten -- 0.1960 0.5030 0.5304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.04 0.00 -0.04 0.02 -0.02 0.03 2 6 0.02 0.02 0.02 0.06 0.07 0.06 0.02 -0.03 0.03 3 1 -0.06 0.15 -0.05 -0.12 0.42 -0.16 -0.10 0.45 -0.11 4 1 -0.05 0.02 -0.07 -0.08 0.04 -0.20 -0.25 0.05 -0.43 5 1 0.05 -0.10 0.07 0.14 -0.26 0.17 -0.01 0.13 -0.03 6 6 0.02 -0.03 0.02 0.04 -0.08 0.06 -0.03 -0.03 -0.03 7 6 -0.01 0.00 -0.02 -0.04 0.01 -0.04 -0.02 -0.02 -0.03 8 1 0.07 0.08 0.07 0.20 0.22 0.17 0.04 0.12 0.03 9 1 -0.06 -0.01 -0.07 -0.09 -0.02 -0.21 0.26 -0.01 0.43 10 1 -0.09 -0.14 -0.05 -0.20 -0.39 -0.17 0.19 0.42 0.11 11 6 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.06 0.42 -0.20 0.04 -0.20 0.09 -0.01 0.04 -0.02 13 1 0.11 0.40 0.21 -0.02 -0.19 -0.12 0.02 0.05 0.03 14 6 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 15 1 0.03 -0.42 0.21 0.02 0.19 -0.12 -0.01 0.05 -0.02 16 1 -0.14 -0.41 -0.20 0.09 0.19 0.09 0.02 0.03 0.02 28 29 30 A A A Frequencies -- 1401.1411 1477.8698 1635.1838 Red. masses -- 1.1142 1.7299 5.7396 Frc consts -- 1.2887 2.2260 9.0420 IR Inten -- 0.8021 2.5666 2.0629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.05 -0.08 -0.02 0.11 -0.10 2 6 0.00 0.00 0.00 0.04 0.13 0.03 0.06 -0.18 0.08 3 1 0.03 -0.04 0.00 0.06 -0.41 0.05 -0.18 -0.13 0.06 4 1 0.03 0.00 0.04 0.28 -0.01 0.43 -0.07 0.08 0.05 5 1 0.00 -0.02 0.00 0.09 -0.10 0.11 -0.01 0.00 0.05 6 6 0.00 0.00 0.01 0.02 -0.13 0.03 0.10 0.17 0.09 7 6 0.00 0.00 0.00 -0.08 -0.04 -0.08 -0.04 -0.11 -0.11 8 1 -0.01 -0.02 0.00 0.10 0.08 0.11 -0.01 -0.01 0.05 9 1 -0.03 0.00 -0.04 0.27 -0.05 0.43 -0.09 -0.06 0.06 10 1 -0.04 -0.04 -0.01 0.14 0.38 0.05 -0.16 0.17 0.06 11 6 0.00 -0.07 0.00 0.00 0.00 0.00 -0.02 0.38 0.02 12 1 -0.10 0.43 -0.25 -0.01 0.01 0.00 0.24 -0.07 0.20 13 1 0.11 0.40 0.28 0.00 0.00 0.00 0.05 -0.04 -0.32 14 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.09 -0.37 0.02 15 1 -0.02 0.40 -0.28 0.00 0.00 0.00 0.06 0.03 -0.33 16 1 0.18 0.39 0.25 -0.01 0.00 0.00 0.25 0.02 0.20 31 32 33 A A A Frequencies -- 1758.1917 1764.2229 3147.4525 Red. masses -- 7.2748 8.6757 1.0966 Frc consts -- 13.2497 15.9096 6.4005 IR Inten -- 3.1597 0.4531 0.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.18 0.19 0.15 -0.22 0.20 0.00 0.01 0.01 2 6 -0.18 0.18 -0.21 -0.16 0.41 -0.20 0.00 0.00 -0.01 3 1 0.08 0.15 0.10 0.13 0.20 0.07 -0.05 -0.04 -0.11 4 1 -0.06 -0.15 -0.12 0.01 -0.17 -0.04 0.00 -0.06 0.00 5 1 -0.02 -0.32 -0.03 -0.02 -0.07 -0.08 0.06 0.04 0.07 6 6 0.28 0.25 0.26 -0.14 -0.29 -0.10 0.01 -0.01 0.01 7 6 -0.24 -0.19 -0.24 0.10 0.11 0.11 0.00 0.02 -0.02 8 1 -0.05 -0.32 0.05 -0.02 -0.06 -0.06 -0.07 0.08 -0.11 9 1 0.01 -0.20 0.13 0.05 0.09 0.01 -0.03 -0.13 0.01 10 1 -0.07 0.23 -0.12 0.06 -0.14 0.02 0.08 -0.09 0.21 11 6 0.00 -0.06 0.00 0.05 0.32 -0.01 -0.02 0.00 -0.05 12 1 -0.01 0.00 -0.03 0.06 -0.01 0.19 0.10 0.22 0.34 13 1 -0.01 -0.01 0.04 -0.11 0.00 -0.16 0.17 -0.27 0.33 14 6 0.00 0.07 0.00 -0.02 -0.32 -0.01 0.02 0.00 0.06 15 1 0.05 -0.02 0.02 -0.10 0.01 -0.17 -0.25 -0.26 -0.37 16 1 -0.01 -0.01 -0.04 0.06 0.00 0.18 -0.06 0.26 -0.38 34 35 36 A A A Frequencies -- 3151.2894 3152.9700 3174.3269 Red. masses -- 1.0912 1.0904 1.0894 Frc consts -- 6.3847 6.3869 6.4675 IR Inten -- 0.9794 2.0735 7.6491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.05 0.01 0.03 0.03 2 6 0.01 0.01 0.01 0.02 0.01 0.03 0.02 0.02 0.03 3 1 0.02 0.01 0.04 0.26 0.20 0.59 -0.14 -0.10 -0.31 4 1 0.00 0.03 0.00 -0.01 0.43 0.03 0.01 -0.28 -0.02 5 1 -0.08 -0.06 -0.10 -0.31 -0.22 -0.40 -0.30 -0.21 -0.39 6 6 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.02 0.02 -0.03 7 6 0.01 -0.05 0.05 0.00 0.01 -0.01 0.00 0.03 -0.03 8 1 0.23 -0.26 0.36 0.00 0.00 0.00 0.27 -0.29 0.42 9 1 0.10 0.40 -0.03 -0.03 -0.10 0.01 -0.06 -0.24 0.02 10 1 -0.20 0.24 -0.58 0.05 -0.06 0.15 0.10 -0.11 0.28 11 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.09 0.13 0.01 0.02 0.03 -0.01 -0.01 -0.02 13 1 0.07 -0.11 0.14 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.08 -0.08 -0.11 -0.05 -0.05 -0.07 0.01 0.01 0.01 16 1 -0.02 0.09 -0.13 -0.01 0.04 -0.05 0.00 -0.02 0.03 37 38 39 A A A Frequencies -- 3178.3862 3182.0072 3193.6567 Red. masses -- 1.1085 1.0904 1.0526 Frc consts -- 6.5977 6.5048 6.3256 IR Inten -- 3.7700 46.9929 12.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.00 2 6 -0.01 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.02 0.01 0.03 0.11 0.08 0.26 -0.02 -0.01 -0.03 4 1 0.00 -0.01 0.00 -0.01 0.18 0.01 0.00 0.08 0.01 5 1 0.07 0.05 0.10 0.34 0.24 0.44 -0.01 0.00 -0.01 6 6 -0.01 0.01 -0.01 -0.02 0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.00 8 1 0.07 -0.07 0.10 0.29 -0.31 0.44 -0.01 0.01 -0.01 9 1 0.00 0.02 0.00 -0.04 -0.14 0.01 -0.03 -0.13 0.02 10 1 0.01 -0.02 0.03 0.08 -0.09 0.23 -0.02 0.03 -0.07 11 6 0.03 -0.01 0.06 0.00 0.00 -0.01 0.00 0.04 0.01 12 1 -0.11 -0.24 -0.36 0.02 0.04 0.06 -0.12 -0.23 -0.40 13 1 -0.21 0.34 -0.41 0.04 -0.07 0.08 0.13 -0.18 0.26 14 6 0.03 0.00 0.06 0.00 0.00 -0.01 -0.01 -0.05 0.01 15 1 -0.26 -0.27 -0.38 0.05 0.05 0.08 0.23 0.21 0.36 16 1 -0.05 0.22 -0.30 0.01 -0.04 0.05 -0.10 0.33 -0.53 40 41 42 A A A Frequencies -- 3200.7285 3203.2881 3204.8623 Red. masses -- 1.0539 1.0530 1.0505 Frc consts -- 6.3611 6.3658 6.3573 IR Inten -- 16.0740 7.2067 44.7310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.08 -0.07 -0.18 -0.16 -0.15 -0.36 -0.11 -0.11 -0.26 4 1 0.00 0.28 0.04 0.00 0.63 0.09 0.00 0.42 0.06 5 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.02 0.02 9 1 0.15 0.72 -0.09 -0.07 -0.35 0.05 0.01 0.03 0.00 10 1 0.14 -0.21 0.42 -0.06 0.10 -0.20 0.01 -0.02 0.04 11 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 12 1 -0.06 -0.10 -0.18 -0.06 -0.11 -0.18 0.13 0.24 0.42 13 1 0.07 -0.10 0.14 0.07 -0.10 0.13 -0.18 0.26 -0.36 14 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 15 1 -0.02 -0.02 -0.03 -0.13 -0.12 -0.20 0.15 0.15 0.24 16 1 0.01 -0.04 0.05 0.04 -0.14 0.23 -0.06 0.18 -0.29 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.79587 476.00708 747.03650 X 0.99845 0.04677 0.03006 Y -0.04668 0.99890 -0.00350 Z -0.03019 0.00209 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20731 0.18196 0.11594 Rotational constants (GHZ): 4.31967 3.79142 2.41587 1 imaginary frequencies ignored. Zero-point vibrational energy 372518.0 (Joules/Mol) 89.03395 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.26 347.52 349.30 519.73 533.96 (Kelvin) 793.17 883.35 894.90 982.42 1142.71 1221.79 1347.59 1384.64 1394.26 1427.80 1455.31 1537.20 1562.07 1577.92 1591.28 1682.09 1732.13 1835.14 1975.43 1978.77 2010.35 2015.93 2126.32 2352.66 2529.64 2538.32 4528.48 4534.00 4536.41 4567.14 4572.98 4578.19 4594.95 4605.13 4608.81 4611.08 Zero-point correction= 0.141885 (Hartree/Particle) Thermal correction to Energy= 0.148285 Thermal correction to Enthalpy= 0.149230 Thermal correction to Gibbs Free Energy= 0.112211 Sum of electronic and zero-point Energies= 0.249240 Sum of electronic and thermal Energies= 0.255640 Sum of electronic and thermal Enthalpies= 0.256585 Sum of electronic and thermal Free Energies= 0.219566 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.050 24.177 77.911 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.499 Vibrational 91.273 18.216 12.283 Vibration 1 0.604 1.948 3.422 Vibration 2 0.658 1.777 1.792 Vibration 3 0.659 1.775 1.782 Vibration 4 0.735 1.552 1.117 Vibration 5 0.743 1.532 1.075 Vibration 6 0.907 1.137 0.542 Vibration 7 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.243484D-51 -51.613529 -118.844542 Total V=0 0.445378D+14 13.648729 31.427360 Vib (Bot) 0.603765D-64 -64.219132 -147.870016 Vib (Bot) 1 0.201820D+01 0.304964 0.702206 Vib (Bot) 2 0.811237D+00 -0.090852 -0.209195 Vib (Bot) 3 0.806624D+00 -0.093329 -0.214897 Vib (Bot) 4 0.506993D+00 -0.294998 -0.679258 Vib (Bot) 5 0.490186D+00 -0.309639 -0.712971 Vib (Bot) 6 0.284316D+00 -0.546198 -1.257668 Vib (Bot) 7 0.239712D+00 -0.620310 -1.428318 Vib (V=0) 0.110440D+02 1.043126 2.401885 Vib (V=0) 1 0.257921D+01 0.411488 0.947485 Vib (V=0) 2 0.145295D+01 0.162249 0.373593 Vib (V=0) 3 0.144902D+01 0.161075 0.370889 Vib (V=0) 4 0.121207D+01 0.083527 0.192329 Vib (V=0) 5 0.120020D+01 0.079254 0.182489 Vib (V=0) 6 0.107518D+01 0.031482 0.072491 Vib (V=0) 7 0.105449D+01 0.023043 0.053059 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.137977D+06 5.139806 11.834841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007023812 0.009783706 -0.016039615 2 6 -0.000036845 0.000044000 0.000005087 3 1 0.000005878 -0.000043763 -0.000034825 4 1 -0.000002229 0.000002142 -0.000003758 5 1 -0.000001712 0.000000024 -0.000004927 6 6 0.000034340 0.000005972 -0.000007096 7 6 -0.007663559 0.011172046 -0.018660629 8 1 0.000000824 -0.000002115 -0.000003906 9 1 0.000004016 0.000000283 0.000003109 10 1 -0.000014767 0.000013992 -0.000010617 11 6 -0.006960365 -0.009760717 0.016061897 12 1 -0.000022856 -0.000019483 -0.000007956 13 1 -0.000001127 -0.000004780 0.000011356 14 6 0.007650816 -0.011210091 0.018684775 15 1 0.000001621 -0.000003049 0.000014018 16 1 -0.000017847 0.000021833 -0.000006914 ------------------------------------------------------------------- Cartesian Forces: Max 0.018684775 RMS 0.006240198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011207831 RMS 0.002199219 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 --- 0.00357 0.00752 0.00971 0.01233 0.01443 Eigenvalues --- 0.01525 0.01571 0.01864 0.02136 0.02224 Eigenvalues --- 0.02439 0.02482 0.02600 0.02799 0.03544 Eigenvalues --- 0.04508 0.05232 0.05613 0.07231 0.08245 Eigenvalues --- 0.08603 0.08876 0.10833 0.11551 0.11698 Eigenvalues --- 0.15352 0.28187 0.29619 0.30485 0.33259 Eigenvalues --- 0.35282 0.35981 0.36107 0.36376 0.36562 Eigenvalues --- 0.36969 0.47185 0.64644 0.66137 0.74851 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 60.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020719 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56653 0.00071 0.00000 0.00007 0.00007 2.56660 R2 2.07805 0.00084 0.00000 0.00013 0.00013 2.07817 R3 2.07584 0.00000 0.00000 0.00001 0.00001 2.07585 R4 4.19103 0.01071 0.00000 0.00000 0.00000 4.19103 R5 4.54212 0.00494 0.00000 -0.00014 -0.00014 4.54199 R6 2.08321 0.00000 0.00000 -0.00001 -0.00001 2.08320 R7 2.68917 0.00126 0.00000 -0.00011 -0.00011 2.68906 R8 4.44619 0.00397 0.00000 0.00016 0.00016 4.44635 R9 5.59019 -0.00071 0.00000 0.00003 0.00003 5.59022 R10 2.56852 0.00070 0.00000 0.00004 0.00004 2.56856 R11 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 R12 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 R13 2.07909 0.00056 0.00000 -0.00004 -0.00004 2.07905 R14 4.13047 0.01121 0.00000 0.00000 0.00000 4.13047 R15 4.52132 0.00555 0.00000 -0.00082 -0.00082 4.52049 R16 4.42801 0.00472 0.00000 0.00035 0.00035 4.42836 R17 2.07660 -0.00005 0.00000 -0.00007 -0.00007 2.07653 R18 2.07741 0.00000 0.00000 -0.00002 -0.00002 2.07740 R19 2.56411 -0.00126 0.00000 0.00009 0.00009 2.56419 R20 2.07851 0.00000 0.00000 -0.00003 -0.00003 2.07848 R21 2.07741 -0.00011 0.00000 0.00007 0.00007 2.07747 A1 2.13992 -0.00024 0.00000 0.00019 0.00019 2.14011 A2 2.11199 0.00034 0.00000 -0.00012 -0.00012 2.11187 A3 1.53063 0.00195 0.00000 0.00018 0.00018 1.53081 A4 2.00277 0.00019 0.00000 -0.00015 -0.00015 2.00262 A5 1.49551 0.00056 0.00000 0.00002 0.00002 1.49553 A6 2.09899 -0.00034 0.00000 -0.00001 -0.00001 2.09898 A7 2.12894 0.00065 0.00000 -0.00004 -0.00004 2.12890 A8 2.04253 -0.00030 0.00000 0.00005 0.00005 2.04258 A9 1.21007 0.00344 0.00000 -0.00007 -0.00007 1.20999 A10 2.12761 0.00069 0.00000 0.00000 0.00000 2.12761 A11 2.04318 -0.00035 0.00000 0.00003 0.00003 2.04320 A12 2.09914 -0.00033 0.00000 -0.00004 -0.00004 2.09910 A13 2.11011 0.00031 0.00000 -0.00006 -0.00006 2.11004 A14 2.13737 -0.00031 0.00000 0.00002 0.00002 2.13740 A15 1.53596 0.00178 0.00000 0.00022 0.00022 1.53618 A16 2.00216 0.00029 0.00000 -0.00003 -0.00003 2.00213 A17 1.48601 0.00066 0.00000 -0.00028 -0.00028 1.48573 A18 1.93343 -0.00353 0.00000 0.00028 0.00028 1.93371 A19 1.18848 0.00337 0.00000 -0.00015 -0.00015 1.18833 A20 1.21858 0.00079 0.00000 0.00028 0.00028 1.21886 A21 1.72941 0.00049 0.00000 0.00010 0.00010 1.72951 A22 2.01403 -0.00051 0.00000 0.00005 0.00005 2.01409 A23 2.11905 0.00065 0.00000 -0.00013 -0.00013 2.11892 A24 2.11948 0.00028 0.00000 0.00000 0.00000 2.11948 A25 1.16894 0.00305 0.00000 0.00006 0.00006 1.16900 A26 1.71987 0.00036 0.00000 0.00004 0.00004 1.71991 A27 1.22988 0.00091 0.00000 0.00039 0.00039 1.23027 A28 1.99136 -0.00289 0.00000 -0.00049 -0.00049 1.99087 A29 2.11694 0.00023 0.00000 0.00001 0.00001 2.11696 A30 2.11630 0.00062 0.00000 0.00003 0.00003 2.11632 A31 2.01298 -0.00037 0.00000 -0.00001 -0.00001 2.01297 A32 1.14862 0.00303 0.00000 0.00035 0.00035 1.14897 D1 -2.86453 -0.00158 0.00000 0.00044 0.00044 -2.86409 D2 0.45294 -0.00164 0.00000 0.00046 0.00046 0.45340 D3 0.00934 -0.00020 0.00000 0.00008 0.00008 0.00943 D4 -2.95638 -0.00026 0.00000 0.00010 0.00010 -2.95628 D5 1.46793 0.00161 0.00000 0.00023 0.00023 1.46815 D6 -1.49779 0.00155 0.00000 0.00024 0.00024 -1.49755 D7 -1.64233 0.00032 0.00000 -0.00032 -0.00032 -1.64264 D8 1.75160 -0.00101 0.00000 0.00002 0.00002 1.75162 D9 1.93172 -0.00054 0.00000 0.00021 0.00021 1.93193 D10 -2.23374 -0.00048 0.00000 0.00007 0.00007 -2.23367 D11 0.00396 -0.00009 0.00000 -0.00009 -0.00009 0.00388 D12 2.97159 -0.00002 0.00000 -0.00014 -0.00014 2.97144 D13 -2.96715 -0.00014 0.00000 -0.00006 -0.00006 -2.96721 D14 0.00047 -0.00007 0.00000 -0.00012 -0.00012 0.00035 D15 -2.15624 -0.00082 0.00000 -0.00022 -0.00022 -2.15647 D16 2.02798 -0.00093 0.00000 -0.00018 -0.00018 2.02780 D17 2.96405 0.00019 0.00000 -0.00020 -0.00020 2.96385 D18 -0.46755 0.00152 0.00000 -0.00050 -0.00050 -0.46805 D19 1.51315 -0.00162 0.00000 -0.00001 -0.00001 1.51314 D20 0.00189 0.00011 0.00000 -0.00015 -0.00015 0.00174 D21 2.85348 0.00144 0.00000 -0.00045 -0.00045 2.85303 D22 -1.44901 -0.00170 0.00000 0.00004 0.00004 -1.44897 D23 1.66846 -0.00035 0.00000 0.00044 0.00044 1.66890 D24 -1.74664 0.00091 0.00000 0.00015 0.00015 -1.74649 D25 -0.10085 0.00008 0.00000 -0.00005 -0.00005 -0.10090 D26 -1.94660 0.00040 0.00000 -0.00010 -0.00010 -1.94670 D27 2.22049 0.00036 0.00000 -0.00003 -0.00003 2.22046 D28 0.22004 0.00008 0.00000 0.00008 0.00008 0.22012 D29 -2.04145 0.00076 0.00000 0.00022 0.00022 -2.04123 D30 2.14270 0.00066 0.00000 0.00023 0.00023 2.14293 D31 0.22635 0.00013 0.00000 0.00000 0.00000 0.22635 D32 1.46439 -0.00026 0.00000 0.00036 0.00036 1.46475 D33 -1.93702 0.00153 0.00000 0.00003 0.00003 -1.93699 D34 0.00710 -0.00008 0.00000 -0.00015 -0.00015 0.00695 D35 1.26863 0.00119 0.00000 0.00032 0.00032 1.26895 D36 -2.17520 0.00306 0.00000 0.00045 0.00045 -2.17475 D37 2.17034 -0.00308 0.00000 -0.00020 -0.00020 2.17014 D38 -2.85132 -0.00181 0.00000 0.00027 0.00027 -2.85105 D39 -0.01196 0.00006 0.00000 0.00040 0.00040 -0.01156 D40 -1.24673 -0.00129 0.00000 -0.00054 -0.00054 -1.24727 D41 0.01480 -0.00002 0.00000 -0.00006 -0.00006 0.01473 D42 2.85416 0.00185 0.00000 0.00006 0.00006 2.85422 D43 -0.10516 0.00004 0.00000 0.00001 0.00001 -0.10515 D44 1.94563 -0.00159 0.00000 -0.00037 -0.00037 1.94526 D45 -1.48124 0.00025 0.00000 -0.00024 -0.00024 -1.48148 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-5.381467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3582 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0008 ! ! R3 R(1,4) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2178 -DE/DX = 0.0107 ! ! R5 R(1,12) 2.4036 -DE/DX = 0.0049 ! ! R6 R(2,5) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,6) 1.423 -DE/DX = 0.0013 ! ! R8 R(3,11) 2.3528 -DE/DX = 0.004 ! ! R9 R(3,12) 2.9582 -DE/DX = -0.0007 ! ! R10 R(6,7) 1.3592 -DE/DX = 0.0007 ! ! R11 R(6,8) 1.1022 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0988 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1002 -DE/DX = 0.0006 ! ! R14 R(7,14) 2.1857 -DE/DX = 0.0112 ! ! R15 R(7,16) 2.3926 -DE/DX = 0.0056 ! ! R16 R(10,14) 2.3432 -DE/DX = 0.0047 ! ! R17 R(11,12) 1.0989 -DE/DX = -0.0001 ! ! R18 R(11,13) 1.0993 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3569 -DE/DX = -0.0013 ! ! R20 R(14,15) 1.0999 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0993 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 122.6081 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 121.008 -DE/DX = 0.0003 ! ! A3 A(2,1,12) 87.6989 -DE/DX = 0.002 ! ! A4 A(3,1,4) 114.7502 -DE/DX = 0.0002 ! ! A5 A(4,1,12) 85.6865 -DE/DX = 0.0006 ! ! A6 A(1,2,5) 120.2635 -DE/DX = -0.0003 ! ! A7 A(1,2,6) 121.979 -DE/DX = 0.0007 ! ! A8 A(5,2,6) 117.0282 -DE/DX = -0.0003 ! ! A9 A(1,3,11) 69.3317 -DE/DX = 0.0034 ! ! A10 A(2,6,7) 121.903 -DE/DX = 0.0007 ! ! A11 A(2,6,8) 117.0654 -DE/DX = -0.0003 ! ! A12 A(7,6,8) 120.2716 -DE/DX = -0.0003 ! ! A13 A(6,7,9) 120.9003 -DE/DX = 0.0003 ! ! A14 A(6,7,10) 122.4626 -DE/DX = -0.0003 ! ! A15 A(6,7,16) 88.0042 -DE/DX = 0.0018 ! ! A16 A(9,7,10) 114.7151 -DE/DX = 0.0003 ! ! A17 A(9,7,16) 85.1423 -DE/DX = 0.0007 ! ! A18 A(10,7,16) 110.7771 -DE/DX = -0.0035 ! ! A19 A(7,10,14) 68.095 -DE/DX = 0.0034 ! ! A20 A(3,11,13) 69.8197 -DE/DX = 0.0008 ! ! A21 A(3,11,14) 99.0876 -DE/DX = 0.0005 ! ! A22 A(12,11,13) 115.3957 -DE/DX = -0.0005 ! ! A23 A(12,11,14) 121.4128 -DE/DX = 0.0006 ! ! A24 A(13,11,14) 121.4371 -DE/DX = 0.0003 ! ! A25 A(1,12,11) 66.975 -DE/DX = 0.003 ! ! A26 A(10,14,11) 98.5415 -DE/DX = 0.0004 ! ! A27 A(10,14,15) 70.4671 -DE/DX = 0.0009 ! ! A28 A(10,14,16) 114.0964 -DE/DX = -0.0029 ! ! A29 A(11,14,15) 121.2919 -DE/DX = 0.0002 ! ! A30 A(11,14,16) 121.2549 -DE/DX = 0.0006 ! ! A31 A(15,14,16) 115.3352 -DE/DX = -0.0004 ! ! A32 A(7,16,14) 65.8111 -DE/DX = 0.003 ! ! D1 D(3,1,2,5) -164.1253 -DE/DX = -0.0016 ! ! D2 D(3,1,2,6) 25.9515 -DE/DX = -0.0016 ! ! D3 D(4,1,2,5) 0.5354 -DE/DX = -0.0002 ! ! D4 D(4,1,2,6) -169.3878 -DE/DX = -0.0003 ! ! D5 D(12,1,2,5) 84.106 -DE/DX = 0.0016 ! ! D6 D(12,1,2,6) -85.8172 -DE/DX = 0.0015 ! ! D7 D(2,1,3,11) -94.0984 -DE/DX = 0.0003 ! ! D8 D(4,1,3,11) 100.3593 -DE/DX = -0.001 ! ! D9 D(2,1,12,11) 110.6794 -DE/DX = -0.0005 ! ! D10 D(4,1,12,11) -127.9838 -DE/DX = -0.0005 ! ! D11 D(1,2,6,7) 0.2271 -DE/DX = -0.0001 ! ! D12 D(1,2,6,8) 170.2594 -DE/DX = 0.0 ! ! D13 D(5,2,6,7) -170.0054 -DE/DX = -0.0001 ! ! D14 D(5,2,6,8) 0.0269 -DE/DX = -0.0001 ! ! D15 D(1,3,11,13) -123.5435 -DE/DX = -0.0008 ! ! D16 D(1,3,11,14) 116.1948 -DE/DX = -0.0009 ! ! D17 D(2,6,7,9) 169.8275 -DE/DX = 0.0002 ! ! D18 D(2,6,7,10) -26.7886 -DE/DX = 0.0015 ! ! D19 D(2,6,7,16) 86.6969 -DE/DX = -0.0016 ! ! D20 D(8,6,7,9) 0.1084 -DE/DX = 0.0001 ! ! D21 D(8,6,7,10) 163.4923 -DE/DX = 0.0014 ! ! D22 D(8,6,7,16) -83.0222 -DE/DX = -0.0017 ! ! D23 D(6,7,10,14) 95.5958 -DE/DX = -0.0003 ! ! D24 D(9,7,10,14) -100.0751 -DE/DX = 0.0009 ! ! D25 D(16,7,10,14) -5.7783 -DE/DX = 0.0001 ! ! D26 D(6,7,16,14) -111.5321 -DE/DX = 0.0004 ! ! D27 D(9,7,16,14) 127.2247 -DE/DX = 0.0004 ! ! D28 D(10,7,16,14) 12.6073 -DE/DX = 0.0001 ! ! D29 D(7,10,14,11) -116.9662 -DE/DX = 0.0008 ! ! D30 D(7,10,14,15) 122.7679 -DE/DX = 0.0007 ! ! D31 D(7,10,14,16) 12.9691 -DE/DX = 0.0001 ! ! D32 D(13,11,12,1) 83.9034 -DE/DX = -0.0003 ! ! D33 D(14,11,12,1) -110.983 -DE/DX = 0.0015 ! ! D34 D(3,11,14,10) 0.4068 -DE/DX = -0.0001 ! ! D35 D(3,11,14,15) 72.687 -DE/DX = 0.0012 ! ! D36 D(3,11,14,16) -124.6298 -DE/DX = 0.0031 ! ! D37 D(12,11,14,10) 124.3513 -DE/DX = -0.0031 ! ! D38 D(12,11,14,15) -163.3685 -DE/DX = -0.0018 ! ! D39 D(12,11,14,16) -0.6853 -DE/DX = 0.0001 ! ! D40 D(13,11,14,10) -71.4323 -DE/DX = -0.0013 ! ! D41 D(13,11,14,15) 0.8479 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 163.5311 -DE/DX = 0.0018 ! ! D43 D(10,14,16,7) -6.0252 -DE/DX = 0.0 ! ! D44 D(11,14,16,7) 111.4765 -DE/DX = -0.0016 ! ! D45 D(15,14,16,7) -84.8686 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RAM1|ZDO|C6H10|DAW11|02-Dec-2013|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Diels Alder TS OPT 1||0,1|C,-0.4272850029,0.292335807,-0.372689301|C,-1.151 4631514,1.4297798889,-0.2103328782|H,-0.8152235723,-0.5856452538,-0.90 92475619|H,0.6570247099,0.2819187761,-0.1970736401|H,-0.6549215783,2.3 659165154,0.0935548813|C,-2.5744969413,1.4241513859,-0.2136889289|C,-3 .2879090416,0.2785496596,-0.3751701968|H,-3.0804249719,2.3560339207,0. 0872567796|H,-4.3743151295,0.2624793771,-0.2112383344|H,-2.8917777383, -0.5921704907,-0.9186629151|C,-1.2035521417,-0.7867615211,1.4025779028 |H,-0.6311798686,-0.060362674,1.9961212666|H,-0.6320222845,-1.65190160 3,1.037354797|C,-2.5603707459,-0.7799662178,1.3933689275|H,-3.13356685 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:55:46 2013.